From 66edf1803b073ebf57e7ab8815fc165a83eb6de9 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Mon, 22 Apr 2024 23:00:10 -0500 Subject: [PATCH 01/50] Add compute_twist.py --- open3SPN2/compute_twist.py | 118 +++++++++++++++++++++++++++++++++++++ 1 file changed, 118 insertions(+) create mode 100644 open3SPN2/compute_twist.py diff --git a/open3SPN2/compute_twist.py b/open3SPN2/compute_twist.py new file mode 100644 index 0000000..7fffb15 --- /dev/null +++ b/open3SPN2/compute_twist.py @@ -0,0 +1,118 @@ +#define these functions + +import numpy as np +import math + +def vector(p1, p2): + return [p2[0]-p1[0], p2[1]-p1[1], p2[2]-p1[2]] + +def vadd(p1,p2): + return [p2[0]/2+p1[0]/2, p2[1]/2+p1[1]/2, p2[2]/2+p1[2]/2] + +def vmulti(p1,k): + return [p1[0]*k,p1[1]*k,p1[2]*k] + +def vabs(a): + return math.sqrt(pow(float(a[0]),2)+pow(float(a[1]),2)+pow(float(a[2]),2)) + +def v_product(p1,p2): + return p1[0]*p2[0]+p1[1]*p2[1]+p1[2]*p2[2] + +def vcross_product(a, b): + cx = a[1]*b[2]-a[2]*b[1] + cy = a[2]*b[0]-a[0]*b[2] + cz = a[0]*b[1]-a[1]*b[0] + return [cx, cy, cz] + +#Various methods of calculations of twist. These are similar, using slightly different methods. But they should yield the same results. +def Xun_twist_OG(b_atoms): #original Xun's code + dna_length = int(len(b_atoms)/2) + b1_atoms = b_atoms[0:dna_length] + b2_atoms = b_atoms[dna_length:dna_length*2] + Twist = "" + for i in range(dna_length-1): + b_atom_1 = b_atoms[i] + b_atom_2 = b_atoms[-1-i] + b_atomn_1 = b_atoms[i+1] + b_atomn_2 = b_atoms[-1-i-1] + b_center = vadd(b_atom_1,b_atom_2) + b_centern = vadd(b_atomn_1,b_atomn_2) + zmst=vector(b_center,b_centern) + ys = vector(b_atom_1,b_atom_2) + ysn = vector(b_atomn_1,b_atomn_2) + yr = vector(ys,vmulti(zmst,v_product(ys,zmst))) + yrn = vector(ysn,vmulti(zmst,v_product(ysn,zmst))) + zmsto = vcross_product(yr,yrn) + ozmst = v_product(zmst,zmsto) + #print v_product(yr,yrn)/(vabs(yr)*vabs(yrn)) + twist = math.acos(v_product(yr,yrn)/(vabs(yr)*vabs(yrn)))/3.15159*180 + if twist > 180: + twist = twist - 180 + elif twist < -180: + twist = twist + 180 + if ozmst > 0: + twist = twist + else: + twist = 0 - twist + Twist += str(twist) + " " + return Twist + +def Xun_twist(Vec_1, Vec_2, Vec_3, Vec_4): #Steven's implementation of Xun's code!! + #WARNING: Sign is not taken into account but under in vivo conditions, should be but an edge case! + b_atom_1 = [float(x)/vabs(Vec_1[0]) for x in Vec_1[0]] + b_atom_2 = [float(x)/vabs(Vec_2[0]) for x in Vec_2[0]] + b_atomn_1 = [float(x)/vabs(Vec_3[0]) for x in Vec_3[0]] + b_atomn_2 = [float(x)/vabs(Vec_4[0]) for x in Vec_4[0]] + b_center = vadd(b_atom_1,b_atom_2) + b_centern = vadd(b_atomn_1,b_atomn_2) + zmst=vector(b_center,b_centern) + ys = vector(b_atom_1,b_atom_2) + ysn = vector(b_atomn_1,b_atomn_2) + yr = vector(ys,vmulti(zmst,v_product(ys,zmst))) + yrn = vector(ysn,vmulti(zmst,v_product(ysn,zmst))) + #zmsto = vcross_product(yr,yrn) + #ozmst = v_product(zmst,zmsto) + #print v_product(yr,yrn)/(vabs(yr)*vabs(yrn)) + twist = math.acos(v_product(yr,yrn)/(vabs(yr)*vabs(yrn))) #/3.15159*180 #Conversion from radians to degrees? + return twist + +def Steven_twist(Vec_1, Vec_2, Vec_3, Vec_4): #original Steven's code + x1, y1, z1 = Vec_1[0].astype(float) + x2, y2, z2 = Vec_2[0].astype(float) + x3, y3, z3 = Vec_3[0].astype(float) + x4, y4, z4 = Vec_4[0].astype(float) + + # Calculate vector A, B, and M + Ax, Ay, Az = x2 - x1, y2 - y1, z2 - z1 + Bx, By, Bz = x4 - x3, y4 - y3, z4 - z3 + Mx, My, Mz = (x4 + x3)/2 - (x1 + x2)/2, (y4 + y3)/2 - (y1 + y2)/2, (z4 + z3)/2 - (z1 + z2)/2 + + # Calculate vector C and D + Cx, Cy, Cz = Ay*Mz - Az*My, Az*Mx - Ax*Mz, Ax*My - Ay*Mx + Dx, Dy, Dz = By*Mz - Bz*My, Bz*Mx - Bx*Mz, Bx*My - By*Mx + + # Calculate magnitudes of vectors C and D + Cm = np.sqrt(Cx**2 + Cy**2 + Cz**2) + Dm = np.sqrt(Dx**2 + Dy**2 + Dz**2) + + # Calculate dot product and theta + dot = (Cx*Dx + Cy*Dy + Cz*Dz) / (Cm * Dm) + theta = np.arccos(np.clip(dot, -1, 1)) + + # Define Ex, Ey, and Ez + Ex, Ey, Ez = Cy*Dz-Cz*Dy, Cz*Dx-Cx*Dz, Cx*Dy-Cy*Dx + dot_sign = Ex*Mx+Ey*My+Ez*Mz + + # Calculate the angle according to the provided formula + angle = theta - 2*(np.sign(dot_sign) < 0)*(theta - np.pi) + + return angle + +def diff_twist(Vec_1, Vec_2, Vec_3, Vec_4): + return Steven_twist(Vec_1, Vec_2, Vec_3, Vec_4) - Xun_twist(Vec_1, Vec_2, Vec_3, Vec_4) + +def test_twist(Vec_1, Vec_2, Vec_3, Vec_4): + return Steven_twist(Vec_1, Vec_2, Vec_3, Vec_4) + +if __name__=='__main__': + test_twist() From df488c72b0ec4be44b162a4b85d8dcb3fcacaa4b Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Tue, 23 Apr 2024 13:41:52 -0500 Subject: [PATCH 02/50] Add PU.1/AMHGo specific analysis script --- examples/DNA_analysis_PU1_AMHGo.py | 228 +++++++++++++++++++++++++++++ 1 file changed, 228 insertions(+) create mode 100644 examples/DNA_analysis_PU1_AMHGo.py diff --git a/examples/DNA_analysis_PU1_AMHGo.py b/examples/DNA_analysis_PU1_AMHGo.py new file mode 100644 index 0000000..ce6d0ac --- /dev/null +++ b/examples/DNA_analysis_PU1_AMHGo.py @@ -0,0 +1,228 @@ +#!/usr/bin/env python3 +import os +import argparse +import mdtraj as md +import pandas as pd +import simtk.openmm +import open3SPN2 +import openawsem +from functools import partial + +parser = argparse.ArgumentParser() +parser.add_argument("--protein", help="The name of the protein", default="./clean.pdb") +parser.add_argument("-t", "--trajectory", type=str, default="./output.dcd") +parser.add_argument("-o", "--output", type=str, default=None, help="The Name of file that show your energy.") +args = parser.parse_args() + +trajectoryPath = os.path.abspath(args.trajectory) +if args.output is None: + outFile = os.path.join(os.path.dirname(trajectoryPath), "info.dat") +else: + outFile = os.path.join(os.path.dirname(trajectoryPath), args.output) + +# fix=open3SPN2.fixPDB(args.protein) +fix=open3SPN2.fixPDB(args.protein) + +#Create a table containing both the proteins and the DNA +complex_table=open3SPN2.pdb2table(fix) + +#Generate a coarse-grained model of the Protein molecules +protein_atoms=openawsem.Protein.CoarseGrain(complex_table) + +#Create the merged system +pdb=simtk.openmm.app.PDBFile(args.protein) +top=pdb.topology +coord=pdb.positions +forcefield=simtk.openmm.app.ForceField(openawsem.xml,open3SPN2.xml) +s=forcefield.createSystem(top) + +#Create the DNA and Protein Objects +dna=open3SPN2.DNA.fromCoarsePDB(args.protein) +with open('protein.seq') as ps: + protein_seq=ps.readlines()[0] +protein=openawsem.Protein.fromCoarsePDB(args.protein, + sequence=protein_seq) +dna.periodic=False +protein.periodic=False + +#Initialize the force dictionary +forces={} +for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + +#Add 3SPN2 forces +for force_name in open3SPN2.forces: + # print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + +#Add AWSEM forces +ft=openawsem.functionTerms +openAWSEMforces = dict(Connectivity=ft.basicTerms.con_term, + Chain=ft.basicTerms.chain_term, + Chi=ft.basicTerms.chi_term, + Excl=ft.basicTerms.excl_term, + rama=ft.basicTerms.rama_term, + rama_pro=ft.basicTerms.rama_proline_term, + contact=ft.contactTerms.contact_term, + frag = partial(ft.templateTerms.fragment_memory_term, + frag_file_list_file = "./single_frags.mem", + npy_frag_table = "./single_frags.npy", + UseSavedFragTable = False, + k_fm = 0.04184/3), + beta1 = ft.hydrogenBondTerms.beta_term_1, + beta2 = ft.hydrogenBondTerms.beta_term_2, + beta3 = ft.hydrogenBondTerms.beta_term_3, + pap1 = ft.hydrogenBondTerms.pap_term_1, + pap2 = ft.hydrogenBondTerms.pap_term_2, + amhgo = partial(openawsem.functionTerms.templateTerms.additive_amhgo_term, + pdb_file = "clean.pdb", + chain_name="E" + ), + qval = partial(ft.biasTerms.q_value, + reference_pdb_file = "crystal-structure.pdb") + ) +protein.setup_virtual_sites(s) + +#Add DNA-protein interaction forces +for force_name in open3SPN2.protein_dna_forces: + # print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + +#Fix exclussions +for force_name in openAWSEMforces: + # print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, + withExclusion=False, + periodic=False) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + + +import simtk.openmm +import simtk.openmm.app +import simtk.unit +import sys +import numpy as np + +force_expression = f"""angle; + angle=theta - 2*step(dot_sign)*(theta - {np.pi}); + dot_sign=Ex*Mx+Ey*My+Ez*Mz; + theta=acos(max(-1,min(1,dot))); + dot=(Cx*Dx+Cy*Dy+Cz*Dz)/Cm/Dm; + Dm=sqrt(Dx^2+Dy^2+Dz^2)+1E-3; + Cm=sqrt(Cx^2+Cy^2+Cz^2)+1E-3; + Ex=Cy*Dz-Cz*Dy; + Ey=Cz*Dx-Cx*Dz; + Ez=Cx*Dy-Cy*Dx; + Dx=By*Mz-Bz*My; + Dy=Bz*Mx-Bx*Mz; + Dz=Bx*My-By*Mx; + Cx=Ay*Mz-Az*My; + Cy=Az*Mx-Ax*Mz; + Cz=Ax*My-Ay*Mx; + Mx=(x4+x3-x2-x1)/2; + My=(y4+y3-y2-y1)/2; + Mz=(z4+z3-z2-z1)/2; + Ax=(x2-x1); + Ay=(y2-y1); + Az=(z2-z1); + Bx=(x4-x3); + By=(y4-y3); + Bz=(z4-z3);""" + +twist = simtk.openmm.CustomCompoundBondForce(4,force_expression) + +with open('currentTwist0.txt', 'r') as currentTwist0: + twist_0 = float(currentTwist0.read()) + +ix=np.array(dna.atoms[dna.atoms['name']=='S'].index) +pairs=np.array([ix[:len(ix)//2],ix[len(ix)//2:][::-1]]).T +#selected_pairs=pairs[[0,-1]]#pairs[::2] +selected_pairs=pairs[::1] +for a, b in zip(selected_pairs[:-1],selected_pairs[1:]): + #print([a[0],a[1],b[0],b[1]]) + twist.addBond([int(a[0]),int(a[1]),int(b[0]),int(b[1])]) +twist.setForceGroup(4) + +twist_bias=simtk.openmm.CustomCVForce('bias* (1 - cos(twist - twist_0))') +twist_bias.addGlobalParameter('bias',1000000) +twist_bias.addGlobalParameter('twist_0',twist_0) +twist_bias.addCollectiveVariable('twist',twist) +twist_bias.setForceGroup(5) + +extra_bond=simtk.openmm.HarmonicBondForce() +for pair in pairs[[0,-1]]: + d=((dna.atoms.iloc[pair[1]][['x','y','z']]-dna.atoms.iloc[pair[0]][['x','y','z']])**2).sum()**.5 + print(pair[0],pair[-1],d/10,30) + extra_bond.addBond(int(pair[0]),int(pair[-1]),d/10,30) + +print(f's = {s}') +#print(forces) +s.addForce(twist_bias) +s.addForce(extra_bond) +forces.update({'twist':twist}) +forces.update({'twist_bias':twist_bias}) + +#Initialize the simulation +temperature=300 * simtk.openmm.unit.kelvin +platform_name='OpenCL' #'Reference','CPU','CUDA', 'OpenCL' +# platform_name='Reference' +integrator = simtk.openmm.LangevinIntegrator(temperature, + 1 / simtk.openmm.unit.picosecond, + 2 * simtk.openmm.unit.femtoseconds) +platform = simtk.openmm.Platform.getPlatformByName(platform_name) +simulation = simtk.openmm.app.Simulation(top,s, integrator, platform) +simulation.context.setPositions(coord) +energy_unit=simtk.openmm.unit.kilojoule_per_mole + +trajectory = md.load(args.trajectory, top=args.protein) + +energy_data = [] +for step, frame in enumerate(trajectory): + simulation.context.setPositions(frame.xyz[0]) + #Obtain total energy + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + + # Collect energies + energies = {} + + for force_name, force in forces.items(): + group = force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] = state.getPotentialEnergy().value_in_unit(energy_unit) + + energy_data.append({"TotalEnergy": energy, **energies}) + +energy_df = pd.DataFrame(energy_data) +showAll = {"TotalEnergy": energy, **energies} + +# write energy_df into info.dat +with open(outFile, "w") as out: + line = " ".join(["{0:<8s}".format(i) for i in ["Steps"] + list(showAll.keys())]) + print(line) + out.write(line+"\n") + + for step, e in enumerate(energy_data): + line = " ".join([f"{step:<8}"] + ["{0:<8.2f}".format(i) for i in e.values()]) + print(line) + out.write(line+"\n") \ No newline at end of file From 3d6bdd4b5eb1545ba898bdab289fa5fc4958a1d4 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Tue, 23 Apr 2024 18:07:15 -0500 Subject: [PATCH 03/50] Add and Reassign name protein-DNA info.dat analysis file --- examples/protein_DNA_analysis.py | 221 +++++++++++++++++++++++++++++++ 1 file changed, 221 insertions(+) create mode 100644 examples/protein_DNA_analysis.py diff --git a/examples/protein_DNA_analysis.py b/examples/protein_DNA_analysis.py new file mode 100644 index 0000000..7c3f6a4 --- /dev/null +++ b/examples/protein_DNA_analysis.py @@ -0,0 +1,221 @@ +#!/usr/bin/env python3 +import os +import argparse +import mdtraj as md +import pandas as pd +import simtk.openmm +import open3SPN2 +import openawsem +from functools import partial + +parser = argparse.ArgumentParser() +parser.add_argument("--protein", help="The name of the protein", default="./clean.pdb") +parser.add_argument("-t", "--trajectory", type=str, default="./output.dcd") +parser.add_argument("-o", "--output", type=str, default=None, help="The Name of file that show your energy.") +args = parser.parse_args() + +trajectoryPath = os.path.abspath(args.trajectory) +if args.output is None: + outFile = os.path.join(os.path.dirname(trajectoryPath), "info.dat") +else: + outFile = os.path.join(os.path.dirname(trajectoryPath), args.output) + +# fix=open3SPN2.fixPDB(args.protein) +fix=open3SPN2.fixPDB(args.protein) + +#Create a table containing both the proteins and the DNA +complex_table=open3SPN2.pdb2table(fix) + +#Generate a coarse-grained model of the Protein molecules +protein_atoms=openawsem.Protein.CoarseGrain(complex_table) + +#Create the merged system +pdb=simtk.openmm.app.PDBFile(args.protein) +top=pdb.topology +coord=pdb.positions +forcefield=simtk.openmm.app.ForceField(openawsem.xml,open3SPN2.xml) +s=forcefield.createSystem(top) + +#Create the DNA and Protein Objects +dna=open3SPN2.DNA.fromCoarsePDB(args.protein) +with open('protein.seq') as ps: + protein_seq=ps.readlines()[0] +protein=openawsem.Protein.fromCoarsePDB(args.protein, + sequence=protein_seq) +dna.periodic=False +protein.periodic=False + +#Initialize the force dictionary +forces={} +for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + +#Add 3SPN2 forces +for force_name in open3SPN2.forces: + # print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + +#Add AWSEM forces +ft=openawsem.functionTerms +openAWSEMforces = dict(Connectivity=ft.basicTerms.con_term, + Chain=ft.basicTerms.chain_term, + Chi=ft.basicTerms.chi_term, + Excl=ft.basicTerms.excl_term, + rama=ft.basicTerms.rama_term, + rama_pro=ft.basicTerms.rama_proline_term, + contact=ft.contactTerms.contact_term, + frag = partial(ft.templateTerms.fragment_memory_term, + frag_file_list_file = "./single_frags.mem", + npy_frag_table = "./single_frags.npy", + UseSavedFragTable = False, + k_fm = 0.04184/3), + beta1 = ft.hydrogenBondTerms.beta_term_1, + beta2 = ft.hydrogenBondTerms.beta_term_2, + beta3 = ft.hydrogenBondTerms.beta_term_3, + pap1 = ft.hydrogenBondTerms.pap_term_1, + pap2 = ft.hydrogenBondTerms.pap_term_2, + qval = partial(ft.biasTerms.q_value, + reference_pdb_file = "crystal-structure.pdb") + ) +protein.setup_virtual_sites(s) + +#Add DNA-protein interaction forces +for force_name in open3SPN2.protein_dna_forces: + # print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + +#Fix exclussions +for force_name in openAWSEMforces: + # print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, + withExclusion=False, + periodic=False) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + + +import simtk.openmm +import simtk.openmm.app +import simtk.unit +import sys +import numpy as np + +force_expression = f"""angle; + angle=theta - 2*step(dot_sign)*(theta - {np.pi}); + dot_sign=Ex*Mx+Ey*My+Ez*Mz; + theta=acos(max(-1,min(1,dot))); + dot=(Cx*Dx+Cy*Dy+Cz*Dz)/Cm/Dm; + Dm=sqrt(Dx^2+Dy^2+Dz^2)+1E-3; + Cm=sqrt(Cx^2+Cy^2+Cz^2)+1E-3; + Ex=Cy*Dz-Cz*Dy; + Ey=Cz*Dx-Cx*Dz; + Ez=Cx*Dy-Cy*Dx; + Dx=By*Mz-Bz*My; + Dy=Bz*Mx-Bx*Mz; + Dz=Bx*My-By*Mx; + Cx=Ay*Mz-Az*My; + Cy=Az*Mx-Ax*Mz; + Cz=Ax*My-Ay*Mx; + Mx=(x4+x3-x2-x1)/2; + My=(y4+y3-y2-y1)/2; + Mz=(z4+z3-z2-z1)/2; + Ax=(x2-x1); + Ay=(y2-y1); + Az=(z2-z1); + Bx=(x4-x3); + By=(y4-y3); + Bz=(z4-z3);""" + +twist = simtk.openmm.CustomCompoundBondForce(4,force_expression) + +ix=np.array(dna.atoms[dna.atoms['name']=='S'].index) +pairs=np.array([ix[:len(ix)//2],ix[len(ix)//2:][::-1]]).T +#selected_pairs=pairs[[0,-1]]#pairs[::2] +selected_pairs=pairs[::1] +for a, b in zip(selected_pairs[:-1],selected_pairs[1:]): + #print([a[0],a[1],b[0],b[1]]) + twist.addBond([int(a[0]),int(a[1]),int(b[0]),int(b[1])]) +twist.setForceGroup(4) + +twist_bias=simtk.openmm.CustomCVForce('bias* (1 - cos(twist - twist_0))') +twist_bias.addGlobalParameter('bias',1000000) +twist_bias.addGlobalParameter('twist_0',0) +twist_bias.addCollectiveVariable('twist',twist) +twist_bias.setForceGroup(5) + +extra_bond=simtk.openmm.HarmonicBondForce() +for pair in pairs[[0,-1]]: + d=((dna.atoms.iloc[pair[1]][['x','y','z']]-dna.atoms.iloc[pair[0]][['x','y','z']])**2).sum()**.5 + print(pair[0],pair[-1],d/10,30) + extra_bond.addBond(int(pair[0]),int(pair[-1]),d/10,30) + +print(f's = {s}') +#print(forces) +s.addForce(twist_bias) +s.addForce(extra_bond) +forces.update({'twist':twist}) +forces.update({'twist_bias':twist_bias}) + +#Initialize the simulation +temperature=300 * simtk.openmm.unit.kelvin +platform_name='OpenCL' #'Reference','CPU','CUDA', 'OpenCL' +# platform_name='Reference' +integrator = simtk.openmm.LangevinIntegrator(temperature, + 1 / simtk.openmm.unit.picosecond, + 2 * simtk.openmm.unit.femtoseconds) +platform = simtk.openmm.Platform.getPlatformByName(platform_name) +simulation = simtk.openmm.app.Simulation(top,s, integrator, platform) +simulation.context.setPositions(coord) +energy_unit=simtk.openmm.unit.kilojoule_per_mole + +trajectory = md.load(args.trajectory, top=args.protein) + +energy_data = [] +for step, frame in enumerate(trajectory): + simulation.context.setPositions(frame.xyz[0]) + #Obtain total energy + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + + # Collect energies + energies = {} + + for force_name, force in forces.items(): + group = force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] = state.getPotentialEnergy().value_in_unit(energy_unit) + + energy_data.append({"TotalEnergy": energy, **energies}) + +energy_df = pd.DataFrame(energy_data) +showAll = {"TotalEnergy": energy, **energies} + +# write energy_df into info.dat +with open(outFile, "w") as out: + line = " ".join(["{0:<8s}".format(i) for i in ["Steps"] + list(showAll.keys())]) + print(line) + out.write(line+"\n") + + for step, e in enumerate(energy_data): + line = " ".join([f"{step:<8}"] + ["{0:<8.2f}".format(i) for i in e.values()]) + print(line) + out.write(line+"\n") From 2d5b08fe757542d3c1becf802208c8a7dc0a0a21 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Tue, 23 Apr 2024 18:07:49 -0500 Subject: [PATCH 04/50] File for DNA (only) info.dat analysis, not functional --- examples/DNA_analysis.py | 72 ++++++++++++++++++++++++++++++++++++++-- 1 file changed, 69 insertions(+), 3 deletions(-) diff --git a/examples/DNA_analysis.py b/examples/DNA_analysis.py index f201810..3f95d1a 100644 --- a/examples/DNA_analysis.py +++ b/examples/DNA_analysis.py @@ -27,7 +27,7 @@ complex_table=open3SPN2.pdb2table(fix) #Generate a coarse-grained model of the Protein molecules -protein_atoms=openawsem.Protein.CoarseGrain(complex_table) +#protein_atoms=openawsem.Protein.CoarseGrain(complex_table) #Create the merged system pdb=simtk.openmm.app.PDBFile(args.protein) @@ -38,12 +38,14 @@ #Create the DNA and Protein Objects dna=open3SPN2.DNA.fromCoarsePDB(args.protein) +''' with open('protein.seq') as ps: protein_seq=ps.readlines()[0] protein=openawsem.Protein.fromCoarsePDB(args.protein, sequence=protein_seq) dna.periodic=False protein.periodic=False +''' #Initialize the force dictionary forces={} @@ -62,6 +64,7 @@ forces.update({force_name:force}) #Add AWSEM forces +''' ft=openawsem.functionTerms openAWSEMforces = dict(Connectivity=ft.basicTerms.con_term, Chain=ft.basicTerms.chain_term, @@ -91,7 +94,7 @@ force = open3SPN2.protein_dna_forces[force_name](dna,protein) s.addForce(force) forces.update({force_name: force}) - + #Fix exclussions for force_name in openAWSEMforces: # print(force_name) @@ -111,6 +114,69 @@ force = openAWSEMforces[force_name](protein) s.addForce(force) forces.update({force_name: force}) +''' + +import simtk.openmm +import simtk.openmm.app +import simtk.unit +import sys +import numpy as np + +force_expression = f"""angle; + angle=theta - 2*step(dot_sign)*(theta - {np.pi}); + dot_sign=Ex*Mx+Ey*My+Ez*Mz; + theta=acos(max(-1,min(1,dot))); + dot=(Cx*Dx+Cy*Dy+Cz*Dz)/Cm/Dm; + Dm=sqrt(Dx^2+Dy^2+Dz^2)+1E-3; + Cm=sqrt(Cx^2+Cy^2+Cz^2)+1E-3; + Ex=Cy*Dz-Cz*Dy; + Ey=Cz*Dx-Cx*Dz; + Ez=Cx*Dy-Cy*Dx; + Dx=By*Mz-Bz*My; + Dy=Bz*Mx-Bx*Mz; + Dz=Bx*My-By*Mx; + Cx=Ay*Mz-Az*My; + Cy=Az*Mx-Ax*Mz; + Cz=Ax*My-Ay*Mx; + Mx=(x4+x3-x2-x1)/2; + My=(y4+y3-y2-y1)/2; + Mz=(z4+z3-z2-z1)/2; + Ax=(x2-x1); + Ay=(y2-y1); + Az=(z2-z1); + Bx=(x4-x3); + By=(y4-y3); + Bz=(z4-z3);""" + +twist = simtk.openmm.CustomCompoundBondForce(4,force_expression) + +ix=np.array(dna.atoms[dna.atoms['name']=='S'].index) +pairs=np.array([ix[:len(ix)//2],ix[len(ix)//2:][::-1]]).T +#selected_pairs=pairs[[0,-1]]#pairs[::2] +selected_pairs=pairs[::1] +for a, b in zip(selected_pairs[:-1],selected_pairs[1:]): + #print([a[0],a[1],b[0],b[1]]) + twist.addBond([int(a[0]),int(a[1]),int(b[0]),int(b[1])]) +twist.setForceGroup(4) + +twist_bias=simtk.openmm.CustomCVForce('bias* (1 - cos(twist - twist_0))') +twist_bias.addGlobalParameter('bias',1000000) +twist_bias.addGlobalParameter('twist_0',0) +twist_bias.addCollectiveVariable('twist',twist) +twist_bias.setForceGroup(5) + +extra_bond=simtk.openmm.HarmonicBondForce() +for pair in pairs[[0,-1]]: + d=((dna.atoms.iloc[pair[1]][['x','y','z']]-dna.atoms.iloc[pair[0]][['x','y','z']])**2).sum()**.5 + print(pair[0],pair[-1],d/10,30) + extra_bond.addBond(int(pair[0]),int(pair[-1]),d/10,30) + +print(f's = {s}') +#print(forces) +s.addForce(twist_bias) +s.addForce(extra_bond) +forces.update({'twist':twist}) +forces.update({'twist_bias':twist_bias}) #Initialize the simulation temperature=300 * simtk.openmm.unit.kelvin @@ -155,4 +221,4 @@ for step, e in enumerate(energy_data): line = " ".join([f"{step:<8}"] + ["{0:<8.2f}".format(i) for i in e.values()]) print(line) - out.write(line+"\n") \ No newline at end of file + out.write(line+"\n") From df53b171583c0ebbf23830d7727dbf97c62f1523 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Thu, 14 Nov 2024 20:20:44 -0600 Subject: [PATCH 05/50] Add run and analysis scripts --- open3SPN2/scripts/protein_DNA_analysis.py | 193 ++++++++++++++++ open3SPN2/scripts/protein_DNA_run.py | 261 ++++++++++++++++++++++ 2 files changed, 454 insertions(+) create mode 100644 open3SPN2/scripts/protein_DNA_analysis.py create mode 100644 open3SPN2/scripts/protein_DNA_run.py diff --git a/open3SPN2/scripts/protein_DNA_analysis.py b/open3SPN2/scripts/protein_DNA_analysis.py new file mode 100644 index 0000000..6b4655d --- /dev/null +++ b/open3SPN2/scripts/protein_DNA_analysis.py @@ -0,0 +1,193 @@ +#!/usr/bin/env python3 +import os +import argparse +import mdtraj as md +import pandas as pd +import openmm +import open3SPN2 +import openawsem +from functools import partial + +import openmm.app +import openmm.unit +import sys +import numpy as np + +import argparse + +def run(args): + trajectoryPath = os.path.abspath(args.trajectory) + if args.output is None: + outFile = os.path.join(os.path.dirname(trajectoryPath), "info.dat") + else: + outFile = os.path.join(os.path.dirname(trajectoryPath), args.output) + + simulation_platform = args.platform + platform = openmm.Platform.getPlatformByName(simulation_platform) + + #aries specific block + if simulation_platform == "OpenCL": + platform.setPropertyDefaultValue('OpenCLPlatformIndex', '0') + platform.setPropertyDefaultValue('DeviceIndex', args.device) + + # fix=open3SPN2.fixPDB(args.protein) + fix=open3SPN2.fixPDB(args.proteinDNA) + + #Create a table containing both the proteins and the DNA + complex_table=open3SPN2.pdb2table(fix) + + #Generate a coarse-grained model of the Protein molecules + protein_atoms=openawsem.Protein.CoarseGrain(complex_table) + + #Create the merged system + pdb=openmm.app.PDBFile(args.proteinDNA) + top=pdb.topology + coord=pdb.positions + forcefield=openmm.app.ForceField(openawsem.xml,open3SPN2.xml) + s=forcefield.createSystem(top) + + #Create the DNA and Protein Objects + dna=open3SPN2.DNA.fromCoarsePDB(args.proteinDNA) + with open('protein.seq') as ps: + protein_seq=ps.readlines()[0] + protein=openawsem.Protein.fromCoarsePDB(args.proteinDNA, + sequence=protein_seq) + dna.periodic=False + protein.periodic=False + + #Initialize the force dictionary + forces={} + for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + + #Add 3SPN2 forces + for force_name in open3SPN2.forces: + # print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + + #Add AWSEM forces + ft=openawsem.functionTerms + frags_dir = args.AWSEM + openAWSEMforces = dict(Connectivity=openawsem.functionTerms.basicTerms.con_term, + Chain=openawsem.functionTerms.basicTerms.chain_term, + Chi=openawsem.functionTerms.basicTerms.chi_term, + Excl=openawsem.functionTerms.basicTerms.excl_term, + rama=openawsem.functionTerms.basicTerms.rama_term, + rama_pro=openawsem.functionTerms.basicTerms.rama_proline_term, + contact=openawsem.functionTerms.contactTerms.contact_term, + frag = partial(openawsem.functionTerms.templateTerms.fragment_memory_term, + frag_file_list_file=f"{frags_dir}/{args.fragment}", + UseSavedFragTable=False, + k_fm=0.04184/3), + beta1 = openawsem.functionTerms.hydrogenBondTerms.beta_term_1, + beta2 = openawsem.functionTerms.hydrogenBondTerms.beta_term_2, + beta3 = openawsem.functionTerms.hydrogenBondTerms.beta_term_3, + pap1 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_1, + ssweightFileName=f"{frags_dir}/ssweight"), + pap2 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_2, + ssweightFileName=f"{frags_dir}/ssweight"), + DH = partial(openawsem.functionTerms.debyeHuckelTerms.debye_huckel_term, + chargeFile=f"{frags_dir}/charge.txt"), + qval = partial(ft.biasTerms.q_value, + reference_pdb_file = f"{frags_dir}/crystal_structure.pdb") + ) + protein.setup_virtual_sites(s) + + #Add DNA-protein interaction forces + for force_name in open3SPN2.protein_dna_forces: + # print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + + #Fix exclussions + for force_name in openAWSEMforces: + # print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, + withExclusion=False, + periodic=False) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + + #Initialize the simulation + temperature=300 * openmm.unit.kelvin + platform_name=args.platform #'Reference','CPU','CUDA', 'OpenCL' + integrator = openmm.LangevinIntegrator(temperature, + 1 / openmm.unit.picosecond, + 2 * openmm.unit.femtoseconds) + platform = openmm.Platform.getPlatformByName(platform_name) + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.context.setPositions(coord) + energy_unit=openmm.unit.kilojoule_per_mole + + trajectory = md.load(args.trajectory, top=args.proteinDNA) + + energy_data = [] + for step, frame in enumerate(trajectory): + simulation.context.setPositions(frame.xyz[0]) + #Obtain total energy + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + + # Collect energies + energies = {} + + for force_name, force in forces.items(): + group = force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] = state.getPotentialEnergy().value_in_unit(energy_unit) + + energy_data.append({"TotalEnergy": energy, **energies}) + + energy_df = pd.DataFrame(energy_data) + showAll = {"TotalEnergy": energy, **energies} + + # write energy_df into info.dat + with open(outFile, "w") as out: + line = " ".join(["{0:<8s}".format(i) for i in ["Steps"] + list(showAll.keys())]) + print(line) + out.write(line+"\n") + + for step, e in enumerate(energy_data): + line = " ".join([f"{step:<8}"] + ["{0:<8.2f}".format(i) for i in e.values()]) + print(line) + out.write(line+"\n") + + +def main(): + parser = argparse.ArgumentParser() + parser.add_argument("proteinDNA", help="The name of the protein", default="./clean.pdb") + parser.add_argument("-t", "--trajectory", type=str, default="./output.dcd") + parser.add_argument("-o", "--output", type=str, default=None, help="The Name of file that show your energy.") + parser.add_argument("-p", "--platform", type=str, default="OpenCL", help="Could be OpenCL, CUDA and CPU") + parser.add_argument('--device',default='0') + parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory") #temporary placeholder + parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary + args = parser.parse_args() + + with open('analysis_commandline_args.txt', 'a') as f: + f.write(' '.join(sys.argv)) + f.write('\n') + print(' '.join(sys.argv)) + + run(args) + +if __name__=="__main__": + main() \ No newline at end of file diff --git a/open3SPN2/scripts/protein_DNA_run.py b/open3SPN2/scripts/protein_DNA_run.py new file mode 100644 index 0000000..ca6e1dd --- /dev/null +++ b/open3SPN2/scripts/protein_DNA_run.py @@ -0,0 +1,261 @@ +import sys +import os + +openAWSEM_HOME = '/home/sl206/Programs/openawsem' + +sys.path.insert(0,openAWSEM_HOME) + +#Import openAWSEM, open3SPN2 and other libraries +import pandas as pd +import numpy as np +import openmm +#import openmm + +from functools import partial + +import open3SPN2 +import openawsem + +import openmm.app +import openmm.unit + +import time + +import argparse + +def printEnergy(simulation, forces): + # #Total energy + energy_unit=openmm.unit.kilocalorie_per_mole + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + print('TotalEnergy',round(energy,6),energy_unit.get_symbol()) + + # #Detailed energy + energies = {} + for force_name, force in forces.items(): + group=force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit) + + for force_name in forces.keys(): + print(force_name, round(energies[force_name],6),energy_unit.get_symbol()) + +def run(args): + simulation_platform = args.platform + platform = openmm.Platform.getPlatformByName(simulation_platform) + if simulation_platform == "CPU": + if args.thread != -1: + platform.setPropertyDefaultValue("Threads", str(args.thread)) + print(f"{simulation_platform}: {platform.getPropertyDefaultValue('Threads')} threads") + + #aries specific block + elif simulation_platform == "OpenCL": + platform.setPropertyDefaultValue('OpenCLPlatformIndex', '0') + platform.setPropertyDefaultValue('DeviceIndex', args.device) + + pwd = os.getcwd() + toPath = os.path.abspath(args.to) + + if args.to != "./": + # os.system(f"mkdir -p {args.to}") + os.makedirs(toPath, exist_ok=True) + + checkPointPath = None if args.fromCheckPoint is None else os.path.abspath(args.fromCheckPoint) + + proteinDNA = args.proteinDNA + + pdb=openmm.app.PDBFile(f'{proteinDNA}.pdb') + top=pdb.topology + coord=pdb.positions + forcefield=openmm.app.ForceField(openawsem.xml,open3SPN2.xml) + s=forcefield.createSystem(top) + + #Create the DNA and Protein Objects + dna=open3SPN2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') + #dna.computeTopology(template_from_X3DNA=True) + with open('protein.seq') as ps: + protein_sequence_one=ps.readlines()[0] + protein=openawsem.Protein.fromCoarsePDB(f'{proteinDNA}.pdb',sequence=protein_sequence_one) + dna.periodic=False + protein.periodic=False + #Don't activate this below. Appears not to apply if you have Protein. + #s=open3SPN2.System(dna, periodicBox=None) + + forces={} + for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + + #Add 3SPN2 forces + for force_name in open3SPN2.forces: + print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + + #Add AWSEM forces. Fragment memories are in the protein residue only AWSEM-created folder + frags_dir = args.AWSEM + openAWSEMforces = dict(Connectivity=openawsem.functionTerms.basicTerms.con_term, + Chain=openawsem.functionTerms.basicTerms.chain_term, + Chi=openawsem.functionTerms.basicTerms.chi_term, + Excl=openawsem.functionTerms.basicTerms.excl_term, + rama=openawsem.functionTerms.basicTerms.rama_term, + rama_pro=openawsem.functionTerms.basicTerms.rama_proline_term, + contact=openawsem.functionTerms.contactTerms.contact_term, + frag = partial(openawsem.functionTerms.templateTerms.fragment_memory_term, + frag_file_list_file=f"{frags_dir}/{args.fragment}", + UseSavedFragTable=False, + k_fm=0.04184/3), + beta1 = openawsem.functionTerms.hydrogenBondTerms.beta_term_1, + beta2 = openawsem.functionTerms.hydrogenBondTerms.beta_term_2, + beta3 = openawsem.functionTerms.hydrogenBondTerms.beta_term_3, + pap1 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_1, + ssweightFileName=f"{frags_dir}/ssweight"), + pap2 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_2, + ssweightFileName=f"{frags_dir}/ssweight"), + DH = partial(openawsem.functionTerms.debyeHuckelTerms.debye_huckel_term, + chargeFile=f"{frags_dir}/charge.txt") + ) + + protein.setup_virtual_sites(s) + + #Add DNA-protein interaction forces + for force_name in open3SPN2.protein_dna_forces: + print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + + #OpenAWSEM forces with exclusions + for force_name in openAWSEMforces: + print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, withExclusion=False,periodic=False) + print(force_name, "pre-add #Exclusions", force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force_name, "post-add #Exclusions", force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + print(force_name, "pre-add #Exclusions", force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force_name, "post-add #Exclusions", force.getNumExclusions()) + #continue + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + + # #Initialize Molecular Dynamics simulations + snapShotCount = args.Frames + stepsPerT = int(args.steps/snapShotCount) + Tstart = args.tempStart + Tend = args.tempEnd + if args.reportFrequency == -1: + if stepsPerT == 0: + reporter_frequency = 4000 + else: + reporter_frequency = stepsPerT + else: + reporter_frequency = args.reportFrequency + # reporter_frequency = 4000 + #temperature=300 * openmm.unit.kelvin + + if args.fromCheckPoint: + integrator = openmm.LangevinIntegrator(Tstart*openmm.unit.kelvin, 1/openmm.unit.picosecond, args.timeStep*openmm.unit.femtoseconds) + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.loadCheckpoint(checkPointPath) + else: + integrator = openmm.LangevinIntegrator(Tstart*openmm.unit.kelvin, 1/openmm.unit.picosecond, args.timeStep*openmm.unit.femtoseconds) + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.context.setPositions(coord) # set the initial positions of the atoms + dcd_reporter = openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), 1) + simulation.reporters.append(dcd_reporter) + simulation.context.setVelocitiesToTemperature(Tstart*openmm.unit.kelvin) + simulation.step(int(1)) + printEnergy(simulation, forces) + simulation.minimizeEnergy() # first, minimize the energy to a local minimum to reduce any large forces that might be present + simulation.step(int(1)) + printEnergy(simulation, forces) + #simulation = openmm.app.Simulation(top,s, integrator, platform) + + energy_unit=openmm.unit.kilocalorie_per_mole + #state = simulation.context.getState(getEnergy=True) + #energy = state.getPotentialEnergy().value_in_unit(energy_unit) + #print(energy) + # #Set initial positions + #simulation.context.setPositions(s.coord.getPositions()) + + print("reporter_frequency", reporter_frequency) + pdb_reporter=openmm.app.PDBReporter(os.path.join(toPath, "movie.pdb"), reporter_frequency) + dcd_reporter=openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), reporter_frequency, append=True) + energy_reporter=openmm.app.StateDataReporter(sys.stdout, reporter_frequency, step=True,time=True, potentialEnergy=True, temperature=True) + output_reporter=openmm.app.StateDataReporter(os.path.join(toPath, "output.log"), reporter_frequency, step=True,time=True, potentialEnergy=True, temperature=True, append=True) + checkpoint_reporter=openmm.app.CheckpointReporter(os.path.join(toPath, "checkpoint.chk"), reporter_frequency) + simulation.reporters.append(pdb_reporter) + simulation.reporters.append(dcd_reporter) + simulation.reporters.append(energy_reporter) + simulation.reporters.append(output_reporter) + simulation.reporters.append(checkpoint_reporter) + + print("Simulation Start") + if args.simulation_mode == 0: + simulation.step(int(args.steps)) + elif args.simulation_mode == 1: + deltaT = (Tend - Tstart) / snapShotCount + for i in range(snapShotCount): + integrator.setTemperature((Tstart + deltaT*i)*openmm.unit.kelvin) + simulation.step(stepsPerT) + print("Simulation finished") + + print("Analysis start") + os.system(f"{sys.executable} protein_DNA_analysis.py {args.proteinDNA}.pdb -t {os.path.join(toPath, "output.dcd")} -a {args.AWSEM} -l {args.fragment} -o {os.path.join(toPath, "info.dat")}") + print("Analysis finished") + +def main(): + # from run_parameter import * + parser = argparse.ArgumentParser( + description="This is a python3 script to\ + automatic copy the template file, \ + run simulations") + + parser.add_argument("proteinDNA", help="The name of the proteinDNA system") + parser.add_argument("--to", default="./", help="location of movie file") + #parser.add_argument("-c", "--chain", type=str, default="-1") + parser.add_argument("-t", "--thread", type=int, default=-1, help="default is using all that is available") + parser.add_argument("-p", "--platform", type=str, default="OpenCL") + parser.add_argument("-s", "--steps", type=float, default=10000, help="step size, default 10000") + parser.add_argument("--tempStart", type=float, default=300, help="Starting temperature") + parser.add_argument("--tempEnd", type=float, default=300, help="Ending temperature") + parser.add_argument("--fromCheckPoint", type=str, default=None, help="The checkpoint file you want to start from") + parser.add_argument("-m", "--simulation_mode", type=int, default=0, + help="default 1,\ + 0: constant temperature,\ + 1: temperature annealing") + parser.add_argument("--subMode", type=int, default=-1) + #parser.add_argument("-f", "--forces", default="forces_setup.py") + #parser.add_argument("--parameters", default=None) + parser.add_argument("-r", "--reportFrequency", type=int, default=-1, help="default value step/400") + #parser.add_argument("--fromOpenMMPDB", action="store_true", default=False) + #parser.add_argument("--fasta", type=str, default="crystal_structure.fasta") + parser.add_argument("--timeStep", type=int, default=2) + #parser.add_argument("--includeLigands", action="store_true", default=False) + parser.add_argument('--Frames', default=400, help="Number of frames") + parser.add_argument('--device',default='0') + parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory (single or std)") #temporary placeholder + parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary + args = parser.parse_args() + + + with open('commandline_args.txt', 'a') as f: + f.write(' '.join(sys.argv)) + f.write('\n') + print(' '.join(sys.argv)) + + run(args) + +if __name__=="__main__": + + main() \ No newline at end of file From 88854a095a2215f1efb237481ddeced142739069 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Fri, 15 Nov 2024 04:44:58 -0600 Subject: [PATCH 06/50] fixed protein_DNA_run force and velocity setup minimizations --- open3SPN2/scripts/protein_DNA_run.py | 35 ++++++++++++++++++++++++---- 1 file changed, 30 insertions(+), 5 deletions(-) diff --git a/open3SPN2/scripts/protein_DNA_run.py b/open3SPN2/scripts/protein_DNA_run.py index ca6e1dd..1fcbc39 100644 --- a/open3SPN2/scripts/protein_DNA_run.py +++ b/open3SPN2/scripts/protein_DNA_run.py @@ -40,6 +40,12 @@ def printEnergy(simulation, forces): for force_name in forces.keys(): print(force_name, round(energies[force_name],6),energy_unit.get_symbol()) +def savePDB(toPath, simulation, PDBfile_name): + state = simulation.context.getState(getPositions=True) + positions = state.getPositions() + with open(os.path.join(toPath, PDBfile_name), "w") as pdb_file: + openmm.app.PDBFile.writeFile(simulation.topology, positions, file=pdb_file) + def run(args): simulation_platform = args.platform platform = openmm.Platform.getPlatformByName(simulation_platform) @@ -168,17 +174,36 @@ def run(args): simulation = openmm.app.Simulation(top,s, integrator, platform) simulation.loadCheckpoint(checkPointPath) else: + # initial minimization block + print("minization start") + integrator = openmm.CustomIntegrator(0.001) + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.context.setPositions(coord) + print("Initial energies") + printEnergy(simulation, forces) + savePDB(toPath, simulation, PDBfile_name = "init.pdb") + simulation.minimizeEnergy() + print("Initial min energies") + printEnergy(simulation, forces) + savePDB(toPath, simulation, PDBfile_name = "init_min.pdb") + # MD minimization block integrator = openmm.LangevinIntegrator(Tstart*openmm.unit.kelvin, 1/openmm.unit.picosecond, args.timeStep*openmm.unit.femtoseconds) simulation = openmm.app.Simulation(top,s, integrator, platform) - simulation.context.setPositions(coord) # set the initial positions of the atoms - dcd_reporter = openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), 1) - simulation.reporters.append(dcd_reporter) + #simulation.context.setPositions(coord) # set the initial positions of the atoms + print("Now T = 300 K energies") + init_min_pdb = openmm.app.PDBFile(os.path.join(toPath, "init_min.pdb")) + simulation.context.setPositions(init_min_pdb.positions) simulation.context.setVelocitiesToTemperature(Tstart*openmm.unit.kelvin) - simulation.step(int(1)) printEnergy(simulation, forces) simulation.minimizeEnergy() # first, minimize the energy to a local minimum to reduce any large forces that might be present - simulation.step(int(1)) + savePDB(toPath, simulation, PDBfile_name = "MD_min.pdb") + print("Now T = 300 K min energies") printEnergy(simulation, forces) + print("minization end") + dcd_reporter=openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), 1) + simulation.reporters.append(dcd_reporter) + simulation.step(1) + #simulation = openmm.app.Simulation(top,s, integrator, platform) energy_unit=openmm.unit.kilocalorie_per_mole From f6d7702ab7a5398561fb127e11c2605226c91d43 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Fri, 15 Nov 2024 13:46:51 -0600 Subject: [PATCH 07/50] Initialize output.dcd before second simulation initialize --- open3SPN2/scripts/protein_DNA_run.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/open3SPN2/scripts/protein_DNA_run.py b/open3SPN2/scripts/protein_DNA_run.py index 1fcbc39..80bbf74 100644 --- a/open3SPN2/scripts/protein_DNA_run.py +++ b/open3SPN2/scripts/protein_DNA_run.py @@ -186,6 +186,9 @@ def run(args): print("Initial min energies") printEnergy(simulation, forces) savePDB(toPath, simulation, PDBfile_name = "init_min.pdb") + dcd_reporter=openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), 1) + simulation.reporters.append(dcd_reporter) + simulation.step(1) # MD minimization block integrator = openmm.LangevinIntegrator(Tstart*openmm.unit.kelvin, 1/openmm.unit.picosecond, args.timeStep*openmm.unit.femtoseconds) simulation = openmm.app.Simulation(top,s, integrator, platform) @@ -199,10 +202,8 @@ def run(args): savePDB(toPath, simulation, PDBfile_name = "MD_min.pdb") print("Now T = 300 K min energies") printEnergy(simulation, forces) - print("minization end") - dcd_reporter=openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), 1) - simulation.reporters.append(dcd_reporter) simulation.step(1) + print("minization end") #simulation = openmm.app.Simulation(top,s, integrator, platform) From bc1ecdf413d9ff829e82d3ee10d8daaf38cb2fcb Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Tue, 19 Nov 2024 18:44:44 -0600 Subject: [PATCH 08/50] add energy diagnostic script --- open3SPN2/scripts/protein_DNA_energy.py | 280 ++++++++++++++++++++++++ 1 file changed, 280 insertions(+) create mode 100644 open3SPN2/scripts/protein_DNA_energy.py diff --git a/open3SPN2/scripts/protein_DNA_energy.py b/open3SPN2/scripts/protein_DNA_energy.py new file mode 100644 index 0000000..289ef8b --- /dev/null +++ b/open3SPN2/scripts/protein_DNA_energy.py @@ -0,0 +1,280 @@ +#!/usr/bin/env python +# coding: utf-8 + +# If you want to specify the package address +# you can add them to the PYTHONPATH environment variable. +# Also you can add them on the run time uncommenting the lines below +import sys +import os +# open3SPN2_HOME = '/Users/weilu/open3spn2/' +openAWSEM_HOME = '/home/sl206/Programs/openawsem' +# sys.path.insert(0,open3SPN2_HOME) +sys.path.insert(0,openAWSEM_HOME) + +#sys.path.append('/home/sl206/miniconda3/envs/openmm/lib/python3.6') +#sys.path.append('/home/sl206/miniconda3/envs/openmm/lib/python3.6/site-packages') +#sys.path.append('/home/sl206/miniconda3/pkgs') + +import argparse + +#Import openAWSEM, open3SPN2 and other libraries +import pandas as pd +import numpy as np +import openmm +#import openmm + +from functools import partial +import sys + +import open3SPN2 +import openawsem + +import openmm.app +import openmm.unit + + +def printEnergy(simulation, forces): + # #Total energy + energy_unit=openmm.unit.kilocalorie_per_mole + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + print('TotalEnergy',round(energy,6),energy_unit.get_symbol()) + + # #Detailed energy + energies = {} + for force_name, force in forces.items(): + group=force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit) + + for force_name in forces.keys(): + print(force_name, round(energies[force_name],6),energy_unit.get_symbol()) + +def write(message, output): + with open(output, 'a') as f: + f.write(message) + f.write('\n') + + +def writeEnergy(simulation, forces, output): + # #Total energy + energy_unit=openmm.unit.kilocalorie_per_mole + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + print('TotalEnergy',round(energy,6),energy_unit.get_symbol()) + with open(output, 'a') as f: + f.write(f'TotalEnergy {round(energy,6)} {energy_unit.get_symbol()}') + f.write('\n') + + # #Detailed energy + energies = {} + + for force_name, force in forces.items(): + group=force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit) + + for force_name in forces.keys(): + with open(output, 'a') as f: + f.write(f'{force_name} {round(energies[force_name],6)} {energy_unit.get_symbol()}') + f.write('\n') + +def savePDB(toPath, simulation, PDBfile_name): + state = simulation.context.getState(getPositions=True) + positions = state.getPositions() + with open(os.path.join(toPath, PDBfile_name), "w") as pdb_file: + openmm.app.PDBFile.writeFile(simulation.topology, positions, file=pdb_file) + +def run(args): + proteinDNA = args.proteinDNA + + + #Create the merged system + pdb=openmm.app.PDBFile(f'{proteinDNA}.pdb') + top=pdb.topology + coord=pdb.positions + forcefield=openmm.app.ForceField(openawsem.xml,open3SPN2.xml) + s=forcefield.createSystem(top) + + #Create the DNA and Protein Objects + dna=open3SPN2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') + #dna.computeTopology(template_from_X3DNA=True) + with open('protein.seq') as ps: + protein_sequence_one=ps.readlines()[0] + protein=openawsem.Protein.fromCoarsePDB(f'{proteinDNA}.pdb',sequence=protein_sequence_one) + dna.periodic=False + protein.periodic=False + #Don't activate this below. Appears not to apply if you have Protein. + #s=open3SPN2.System(dna, periodicBox=None) + + print(s.getForces()) + + forces={} + for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + + #Add 3SPN2 forces + for force_name in open3SPN2.forces: + print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + + #Add AWSEM forces. Fragment memories are in the protein residue only AWSEM-created folder + frags_dir = args.AWSEM + openAWSEMforces = dict(Connectivity=openawsem.functionTerms.basicTerms.con_term, + Chain=openawsem.functionTerms.basicTerms.chain_term, + Chi=openawsem.functionTerms.basicTerms.chi_term, + Excl=openawsem.functionTerms.basicTerms.excl_term, + rama=openawsem.functionTerms.basicTerms.rama_term, + rama_pro=openawsem.functionTerms.basicTerms.rama_proline_term, + contact=openawsem.functionTerms.contactTerms.contact_term, + frag = partial(openawsem.functionTerms.templateTerms.fragment_memory_term, + frag_file_list_file=f"{frags_dir}/{args.fragment}", + UseSavedFragTable=False, + k_fm=0.04184/3), + beta1 = openawsem.functionTerms.hydrogenBondTerms.beta_term_1, + beta2 = openawsem.functionTerms.hydrogenBondTerms.beta_term_2, + beta3 = openawsem.functionTerms.hydrogenBondTerms.beta_term_3, + pap1 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_1, + ssweightFileName=f"{frags_dir}/ssweight"), + pap2 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_2, + ssweightFileName=f"{frags_dir}/ssweight"), + DH = partial(openawsem.functionTerms.debyeHuckelTerms.debye_huckel_term, + chargeFile=f"{frags_dir}/charge.txt") + ) + + protein.setup_virtual_sites(s) + + #Add DNA-protein interaction forces + for force_name in open3SPN2.protein_dna_forces: + print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + + #OpenAWSEM forces with exclusions + for force_name in openAWSEMforces: + print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, withExclusion=False,periodic=False) + print(force_name, "pre-add #Exclusions", force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force_name, "post-add #Exclusions", force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + print(force_name, "pre-add #Exclusions", force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force_name, "post-add #Exclusions", force.getNumExclusions()) + #continue + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + + # #Initialize Molecular Dynamics simulations + + temperature=args.tempStart * openmm.unit.kelvin + Tstart = args.tempStart + output = args.output + platform_name='OpenCL' #'Reference','CPU','CUDA', 'OpenCL' + + integrator = openmm.LangevinIntegrator(temperature, 1 / openmm.unit.picosecond, 2 * openmm.unit.femtoseconds) + platform = openmm.Platform.getPlatformByName(platform_name) + #platform.setPropertyDefaultValue('OpenCLPlatformIndex', '0') + #platform.setPropertyDefaultValue('DeviceIndex', args.device) + + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.context.setPositions(coord) + printEnergy(simulation, forces) + write("Starting structure", output) + writeEnergy(simulation, forces, output) + + #reporter_frequency = 1000 + #append = False + toPath = "." + #print("reporter_frequency", reporter_frequency) + #pdb_reporter=openmm.app.PDBReporter(os.path.join(toPath, "movie.pdb"), reporter_frequency) + #dcd_reporter=openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), reporter_frequency, append=False) + #energy_reporter=openmm.app.StateDataReporter(sys.stdout, reporter_frequency, step=True,time=True, potentialEnergy=True, temperature=True) + #output_reporter=openmm.app.StateDataReporter(os.path.join(toPath, "output.log"), reporter_frequency, step=True,time=True, potentialEnergy=True, temperature=True) + #checkpoint_reporter=openmm.app.CheckpointReporter(os.path.join(toPath, "checkpoint.chk"), reporter_frequency) + #simulation.reporters.append(pdb_reporter) + #simulation.reporters.append(dcd_reporter) + #simulation.reporters.append(energy_reporter) + #simulation.reporters.append(output_reporter) + #simulation.reporters.append(checkpoint_reporter) + + # initial minimization block + print("minization start") + integrator = openmm.CustomIntegrator(0.001) + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.context.setPositions(coord) + print("Initial energies") + printEnergy(simulation, forces) + write("", output) + write("Initial energies", output) + writeEnergy(simulation, forces, output) + savePDB(toPath, simulation, PDBfile_name = "init.pdb") + simulation.minimizeEnergy() + print("Initial min energies") + printEnergy(simulation, forces) + write("", output) + write("Initial min energies", output) + writeEnergy(simulation, forces, output) + savePDB(toPath, simulation, PDBfile_name = "init_min.pdb") + dcd_reporter=openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), 1) + simulation.reporters.append(dcd_reporter) + simulation.step(1) + # MD minimization block + integrator = openmm.LangevinIntegrator(Tstart*openmm.unit.kelvin, 1/openmm.unit.picosecond, args.timeStep*openmm.unit.femtoseconds) + simulation = openmm.app.Simulation(top,s, integrator, platform) + #simulation.context.setPositions(coord) # set the initial positions of the atoms + print("Now T = 300 K energies") + init_min_pdb = openmm.app.PDBFile(os.path.join(toPath, "init_min.pdb")) + simulation.context.setPositions(init_min_pdb.positions) + simulation.context.setVelocitiesToTemperature(Tstart*openmm.unit.kelvin) + printEnergy(simulation, forces) + write("", output) + write("Now T = 300 K energies", output) + writeEnergy(simulation, forces, output) + simulation.minimizeEnergy() # first, minimize the energy to a local minimum to reduce any large forces that might be present + savePDB(toPath, simulation, PDBfile_name = "MD_min.pdb") + print("Now T = 300 K min energies") + printEnergy(simulation, forces) + write("", output) + write("Now T = 300 K min energies", output) + writeEnergy(simulation, forces, output) + simulation.step(1) + print("minization end") + write("minimization end", output) + +def main(): + # from run_parameter import * + parser = argparse.ArgumentParser( + description="This is a python3 script to\ + automatic copy the template file, \ + run simulations") + + parser.add_argument("proteinDNA", help="The name of the proteinDNA system") + parser.add_argument("--tempStart", type=float, default=300, help="Starting temperature") + parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory (single or std)") #temporary placeholder + parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary + parser.add_argument("-o", "--output", type=str, default="energy_output.log") + parser.add_argument("--timeStep", type=int, default=2) + args = parser.parse_args() + + + with open('energy_args.txt', 'a') as f: + f.write(' '.join(sys.argv)) + f.write('\n') + print(' '.join(sys.argv)) + + run(args) + +if __name__=="__main__": + main() \ No newline at end of file From 0c7c4492b32e0379fc53d8e14b8a86cebaf2d17c Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Thu, 21 Nov 2024 16:08:51 -0600 Subject: [PATCH 09/50] add Platform CPU/OpenCL argument --- open3SPN2/scripts/protein_DNA_energy.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/open3SPN2/scripts/protein_DNA_energy.py b/open3SPN2/scripts/protein_DNA_energy.py index 289ef8b..e2f58b8 100644 --- a/open3SPN2/scripts/protein_DNA_energy.py +++ b/open3SPN2/scripts/protein_DNA_energy.py @@ -181,7 +181,7 @@ def run(args): temperature=args.tempStart * openmm.unit.kelvin Tstart = args.tempStart output = args.output - platform_name='OpenCL' #'Reference','CPU','CUDA', 'OpenCL' + platform_name=args.Platform #'Reference','CPU','CUDA', 'OpenCL' integrator = openmm.LangevinIntegrator(temperature, 1 / openmm.unit.picosecond, 2 * openmm.unit.femtoseconds) platform = openmm.Platform.getPlatformByName(platform_name) @@ -264,7 +264,8 @@ def main(): parser.add_argument("--tempStart", type=float, default=300, help="Starting temperature") parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory (single or std)") #temporary placeholder parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary - parser.add_argument("-o", "--output", type=str, default="energy_output.log") + parser.add_argument("-o", "--output", type=str, default="energy_output.log", help="Output file.") + parser.add_argument("-p", "--Platform", type=str, default="OpenCL", help="platform to use") parser.add_argument("--timeStep", type=int, default=2) args = parser.parse_args() From 95b2235a494456d8dc86129e71c5762fe7960878 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Thu, 12 Dec 2024 00:32:51 -0600 Subject: [PATCH 10/50] Separated forces setup code into separate file as in OpenAWSEM --- open3SPN2/scripts/protein_DNA_analysis.py | 84 ++++------------------ open3SPN2/scripts/protein_DNA_energy.py | 86 +++++------------------ open3SPN2/scripts/protein_DNA_run.py | 85 +++++----------------- 3 files changed, 45 insertions(+), 210 deletions(-) diff --git a/open3SPN2/scripts/protein_DNA_analysis.py b/open3SPN2/scripts/protein_DNA_analysis.py index 6b4655d..3ee45f0 100644 --- a/open3SPN2/scripts/protein_DNA_analysis.py +++ b/open3SPN2/scripts/protein_DNA_analysis.py @@ -7,6 +7,7 @@ import open3SPN2 import openawsem from functools import partial +import importlib.util import openmm.app import openmm.unit @@ -56,75 +57,15 @@ def run(args): protein.periodic=False #Initialize the force dictionary - forces={} - for i in range(s.getNumForces()): - force = s.getForce(i) - force_name="CMMotionRemover" - - #Add 3SPN2 forces - for force_name in open3SPN2.forces: - # print(force_name) - force = open3SPN2.forces[force_name](dna) - if force_name in ['BasePair','CrossStacking']: - force.addForce(s) - else: - s.addForce(force) - forces.update({force_name:force}) - - #Add AWSEM forces - ft=openawsem.functionTerms - frags_dir = args.AWSEM - openAWSEMforces = dict(Connectivity=openawsem.functionTerms.basicTerms.con_term, - Chain=openawsem.functionTerms.basicTerms.chain_term, - Chi=openawsem.functionTerms.basicTerms.chi_term, - Excl=openawsem.functionTerms.basicTerms.excl_term, - rama=openawsem.functionTerms.basicTerms.rama_term, - rama_pro=openawsem.functionTerms.basicTerms.rama_proline_term, - contact=openawsem.functionTerms.contactTerms.contact_term, - frag = partial(openawsem.functionTerms.templateTerms.fragment_memory_term, - frag_file_list_file=f"{frags_dir}/{args.fragment}", - UseSavedFragTable=False, - k_fm=0.04184/3), - beta1 = openawsem.functionTerms.hydrogenBondTerms.beta_term_1, - beta2 = openawsem.functionTerms.hydrogenBondTerms.beta_term_2, - beta3 = openawsem.functionTerms.hydrogenBondTerms.beta_term_3, - pap1 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_1, - ssweightFileName=f"{frags_dir}/ssweight"), - pap2 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_2, - ssweightFileName=f"{frags_dir}/ssweight"), - DH = partial(openawsem.functionTerms.debyeHuckelTerms.debye_huckel_term, - chargeFile=f"{frags_dir}/charge.txt"), - qval = partial(ft.biasTerms.q_value, - reference_pdb_file = f"{frags_dir}/crystal_structure.pdb") - ) - protein.setup_virtual_sites(s) - - #Add DNA-protein interaction forces - for force_name in open3SPN2.protein_dna_forces: - # print(force_name) - force = open3SPN2.protein_dna_forces[force_name](dna,protein) - s.addForce(force) - forces.update({force_name: force}) - - #Fix exclussions - for force_name in openAWSEMforces: - # print(force_name) - if force_name in ['contact']: - force = openAWSEMforces[force_name](protein, - withExclusion=False, - periodic=False) - # print(force.getNumExclusions()) - open3SPN2.addNonBondedExclusions(dna,force) - # print(force.getNumExclusions()) - elif force_name in ['Excl']: - force = openAWSEMforces[force_name](protein) - # print(force.getNumExclusions()) - open3SPN2.addNonBondedExclusions(dna,force) - # print(force.getNumExclusions()) - else: - force = openAWSEMforces[force_name](protein) - s.addForce(force) - forces.update({force_name: force}) + forceSetupFile = args.forces + #forces={} + + print(f"using force setup file from {forceSetupFile}") + spec = importlib.util.spec_from_file_location("forces", forceSetupFile) + # print(spec) + forces_file = importlib.util.module_from_spec(spec) + spec.loader.exec_module(forces_file) + forces = forces_file.set_up_forces(s,protein, dna, computeQ = False) #Initialize the simulation temperature=300 * openmm.unit.kelvin @@ -178,8 +119,9 @@ def main(): parser.add_argument("-o", "--output", type=str, default=None, help="The Name of file that show your energy.") parser.add_argument("-p", "--platform", type=str, default="OpenCL", help="Could be OpenCL, CUDA and CPU") parser.add_argument('--device',default='0') - parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory") #temporary placeholder - parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary + parser.add_argument("-f", "--forces", default="forces_setup.py", type=str, help="forces setup file") + #parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory") #temporary placeholder + #parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary args = parser.parse_args() with open('analysis_commandline_args.txt', 'a') as f: diff --git a/open3SPN2/scripts/protein_DNA_energy.py b/open3SPN2/scripts/protein_DNA_energy.py index e2f58b8..ffe7564 100644 --- a/open3SPN2/scripts/protein_DNA_energy.py +++ b/open3SPN2/scripts/protein_DNA_energy.py @@ -7,9 +7,11 @@ import sys import os # open3SPN2_HOME = '/Users/weilu/open3spn2/' -openAWSEM_HOME = '/home/sl206/Programs/openawsem' +#openAWSEM_HOME = '/home/sl206/Programs/openawsem' # sys.path.insert(0,open3SPN2_HOME) -sys.path.insert(0,openAWSEM_HOME) +#sys.path.insert(0,openAWSEM_HOME) + +import importlib.util #sys.path.append('/home/sl206/miniconda3/envs/openmm/lib/python3.6') #sys.path.append('/home/sl206/miniconda3/envs/openmm/lib/python3.6/site-packages') @@ -109,73 +111,16 @@ def run(args): print(s.getForces()) - forces={} - for i in range(s.getNumForces()): - force = s.getForce(i) - force_name="CMMotionRemover" - - #Add 3SPN2 forces - for force_name in open3SPN2.forces: - print(force_name) - force = open3SPN2.forces[force_name](dna) - if force_name in ['BasePair','CrossStacking']: - force.addForce(s) - else: - s.addForce(force) - forces.update({force_name:force}) - - #Add AWSEM forces. Fragment memories are in the protein residue only AWSEM-created folder - frags_dir = args.AWSEM - openAWSEMforces = dict(Connectivity=openawsem.functionTerms.basicTerms.con_term, - Chain=openawsem.functionTerms.basicTerms.chain_term, - Chi=openawsem.functionTerms.basicTerms.chi_term, - Excl=openawsem.functionTerms.basicTerms.excl_term, - rama=openawsem.functionTerms.basicTerms.rama_term, - rama_pro=openawsem.functionTerms.basicTerms.rama_proline_term, - contact=openawsem.functionTerms.contactTerms.contact_term, - frag = partial(openawsem.functionTerms.templateTerms.fragment_memory_term, - frag_file_list_file=f"{frags_dir}/{args.fragment}", - UseSavedFragTable=False, - k_fm=0.04184/3), - beta1 = openawsem.functionTerms.hydrogenBondTerms.beta_term_1, - beta2 = openawsem.functionTerms.hydrogenBondTerms.beta_term_2, - beta3 = openawsem.functionTerms.hydrogenBondTerms.beta_term_3, - pap1 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_1, - ssweightFileName=f"{frags_dir}/ssweight"), - pap2 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_2, - ssweightFileName=f"{frags_dir}/ssweight"), - DH = partial(openawsem.functionTerms.debyeHuckelTerms.debye_huckel_term, - chargeFile=f"{frags_dir}/charge.txt") - ) - - protein.setup_virtual_sites(s) - - #Add DNA-protein interaction forces - for force_name in open3SPN2.protein_dna_forces: - print(force_name) - force = open3SPN2.protein_dna_forces[force_name](dna,protein) - s.addForce(force) - forces.update({force_name: force}) - - #OpenAWSEM forces with exclusions - for force_name in openAWSEMforces: - print(force_name) - if force_name in ['contact']: - force = openAWSEMforces[force_name](protein, withExclusion=False,periodic=False) - print(force_name, "pre-add #Exclusions", force.getNumExclusions()) - open3SPN2.addNonBondedExclusions(dna,force) - print(force_name, "post-add #Exclusions", force.getNumExclusions()) - elif force_name in ['Excl']: - force = openAWSEMforces[force_name](protein) - print(force_name, "pre-add #Exclusions", force.getNumExclusions()) - open3SPN2.addNonBondedExclusions(dna,force) - print(force_name, "post-add #Exclusions", force.getNumExclusions()) - #continue - else: - force = openAWSEMforces[force_name](protein) - s.addForce(force) - forces.update({force_name: force}) + forceSetupFile = args.forces + #forces={} + print(f"using force setup file from {forceSetupFile}") + spec = importlib.util.spec_from_file_location("forces", forceSetupFile) + # print(spec) + forces_file = importlib.util.module_from_spec(spec) + spec.loader.exec_module(forces_file) + forces = forces_file.set_up_forces(s,protein, dna, computeQ = False) + # #Initialize Molecular Dynamics simulations temperature=args.tempStart * openmm.unit.kelvin @@ -262,8 +207,9 @@ def main(): parser.add_argument("proteinDNA", help="The name of the proteinDNA system") parser.add_argument("--tempStart", type=float, default=300, help="Starting temperature") - parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory (single or std)") #temporary placeholder - parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary + #parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory (single or std)") #temporary placeholder + #parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary + parser.add_argument("-f", "--forces", type=str, default="forces_setup.py", help="forces setup file") #not temporary parser.add_argument("-o", "--output", type=str, default="energy_output.log", help="Output file.") parser.add_argument("-p", "--Platform", type=str, default="OpenCL", help="platform to use") parser.add_argument("--timeStep", type=int, default=2) diff --git a/open3SPN2/scripts/protein_DNA_run.py b/open3SPN2/scripts/protein_DNA_run.py index 80bbf74..89cb8f2 100644 --- a/open3SPN2/scripts/protein_DNA_run.py +++ b/open3SPN2/scripts/protein_DNA_run.py @@ -21,6 +21,8 @@ import time +import importlib.util + import argparse def printEnergy(simulation, forces): @@ -87,72 +89,15 @@ def run(args): #Don't activate this below. Appears not to apply if you have Protein. #s=open3SPN2.System(dna, periodicBox=None) - forces={} - for i in range(s.getNumForces()): - force = s.getForce(i) - force_name="CMMotionRemover" - - #Add 3SPN2 forces - for force_name in open3SPN2.forces: - print(force_name) - force = open3SPN2.forces[force_name](dna) - if force_name in ['BasePair','CrossStacking']: - force.addForce(s) - else: - s.addForce(force) - forces.update({force_name:force}) - - #Add AWSEM forces. Fragment memories are in the protein residue only AWSEM-created folder - frags_dir = args.AWSEM - openAWSEMforces = dict(Connectivity=openawsem.functionTerms.basicTerms.con_term, - Chain=openawsem.functionTerms.basicTerms.chain_term, - Chi=openawsem.functionTerms.basicTerms.chi_term, - Excl=openawsem.functionTerms.basicTerms.excl_term, - rama=openawsem.functionTerms.basicTerms.rama_term, - rama_pro=openawsem.functionTerms.basicTerms.rama_proline_term, - contact=openawsem.functionTerms.contactTerms.contact_term, - frag = partial(openawsem.functionTerms.templateTerms.fragment_memory_term, - frag_file_list_file=f"{frags_dir}/{args.fragment}", - UseSavedFragTable=False, - k_fm=0.04184/3), - beta1 = openawsem.functionTerms.hydrogenBondTerms.beta_term_1, - beta2 = openawsem.functionTerms.hydrogenBondTerms.beta_term_2, - beta3 = openawsem.functionTerms.hydrogenBondTerms.beta_term_3, - pap1 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_1, - ssweightFileName=f"{frags_dir}/ssweight"), - pap2 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_2, - ssweightFileName=f"{frags_dir}/ssweight"), - DH = partial(openawsem.functionTerms.debyeHuckelTerms.debye_huckel_term, - chargeFile=f"{frags_dir}/charge.txt") - ) - - protein.setup_virtual_sites(s) - - #Add DNA-protein interaction forces - for force_name in open3SPN2.protein_dna_forces: - print(force_name) - force = open3SPN2.protein_dna_forces[force_name](dna,protein) - s.addForce(force) - forces.update({force_name: force}) - - #OpenAWSEM forces with exclusions - for force_name in openAWSEMforces: - print(force_name) - if force_name in ['contact']: - force = openAWSEMforces[force_name](protein, withExclusion=False,periodic=False) - print(force_name, "pre-add #Exclusions", force.getNumExclusions()) - open3SPN2.addNonBondedExclusions(dna,force) - print(force_name, "post-add #Exclusions", force.getNumExclusions()) - elif force_name in ['Excl']: - force = openAWSEMforces[force_name](protein) - print(force_name, "pre-add #Exclusions", force.getNumExclusions()) - open3SPN2.addNonBondedExclusions(dna,force) - print(force_name, "post-add #Exclusions", force.getNumExclusions()) - #continue - else: - force = openAWSEMforces[force_name](protein) - s.addForce(force) - forces.update({force_name: force}) + forceSetupFile = args.forces + #forces={} + + print(f"using force setup file from {forceSetupFile}") + spec = importlib.util.spec_from_file_location("forces", forceSetupFile) + # print(spec) + forces_file = importlib.util.module_from_spec(spec) + spec.loader.exec_module(forces_file) + forces = forces_file.set_up_forces(s,protein, dna, computeQ = False) # #Initialize Molecular Dynamics simulations snapShotCount = args.Frames @@ -237,7 +182,8 @@ def run(args): print("Simulation finished") print("Analysis start") - os.system(f"{sys.executable} protein_DNA_analysis.py {args.proteinDNA}.pdb -t {os.path.join(toPath, "output.dcd")} -a {args.AWSEM} -l {args.fragment} -o {os.path.join(toPath, "info.dat")}") + #os.system(f"{sys.executable} protein_DNA_analysis.py {args.proteinDNA}.pdb -t {os.path.join(toPath, "output.dcd")} -a {args.AWSEM} -l {args.fragment} -o {os.path.join(toPath, "info.dat")}") + os.system(f"{sys.executable} protein_DNA_analysis.py {args.proteinDNA}.pdb -t {os.path.join(toPath, "output.dcd")} -f {args.forces} -o {os.path.join(toPath, "info.dat")}") print("Analysis finished") def main(): @@ -270,8 +216,9 @@ def main(): #parser.add_argument("--includeLigands", action="store_true", default=False) parser.add_argument('--Frames', default=400, help="Number of frames") parser.add_argument('--device',default='0') - parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory (single or std)") #temporary placeholder - parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary + parser.add_argument("-f", "--forces", default="forces_setup.py", type=str, help="forces setup file") + #parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory (single or std)") #temporary placeholder + #parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary args = parser.parse_args() From df2047d5f17d471578adb218e7b869e70554ddde Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Thu, 12 Dec 2024 00:36:44 -0600 Subject: [PATCH 11/50] Add forces_setup.py and old versions of scripts --- open3SPN2/scripts/forces_setup.py | 104 +++++++ open3SPN2/scripts/old_scripts/forces_setup.py | 92 ++++++ .../old_scripts/protein_DNA_analysis.py | 193 ++++++++++++ .../scripts/old_scripts/protein_DNA_energy.py | 281 +++++++++++++++++ .../scripts/old_scripts/protein_DNA_run.py | 287 ++++++++++++++++++ 5 files changed, 957 insertions(+) create mode 100644 open3SPN2/scripts/forces_setup.py create mode 100644 open3SPN2/scripts/old_scripts/forces_setup.py create mode 100644 open3SPN2/scripts/old_scripts/protein_DNA_analysis.py create mode 100644 open3SPN2/scripts/old_scripts/protein_DNA_energy.py create mode 100644 open3SPN2/scripts/old_scripts/protein_DNA_run.py diff --git a/open3SPN2/scripts/forces_setup.py b/open3SPN2/scripts/forces_setup.py new file mode 100644 index 0000000..80106d1 --- /dev/null +++ b/open3SPN2/scripts/forces_setup.py @@ -0,0 +1,104 @@ +import openawsem +import open3SPN2 + +from functools import partial + +from openawsem.functionTerms import * +from openawsem.helperFunctions.myFunctions import * + +try: + from openmm.unit import angstrom + from openmm.unit import kilocalorie_per_mole +except ModuleNotFoundError: + from simtk.unit import angstrom + from simtk.unit import kilocalorie_per_mole + +#Location of the AWSEM information folder, including fragment memories +AWSEM_folder = "/home/sl206/Calcs/NFkB_DNA_Cuts/tests/frags_lib/1le5half" + +#File of fragment memory to be used +fragment = "single_frags.mem" + +#Native (or other reference) file +reference = "1le5half.pdb" + +def set_up_forces(s,protein, dna, computeQ, AWSEM = AWSEM_folder, fragment = fragment): + # apply forces + forces = {} + + for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + + #Add 3SPN2 forces + for force_name in open3SPN2.forces: + print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + + #Add AWSEM forces. Fragment memories are in the protein residue only AWSEM-created folder + frags_dir = AWSEM + openAWSEMforces = dict(Connectivity=openawsem.functionTerms.basicTerms.con_term, + Chain=openawsem.functionTerms.basicTerms.chain_term, + Chi=openawsem.functionTerms.basicTerms.chi_term, + Excl=openawsem.functionTerms.basicTerms.excl_term, + rama=openawsem.functionTerms.basicTerms.rama_term, + rama_pro=openawsem.functionTerms.basicTerms.rama_proline_term, + contact=openawsem.functionTerms.contactTerms.contact_term, + frag = partial(openawsem.functionTerms.templateTerms.fragment_memory_term, + frag_file_list_file=f"{frags_dir}/{fragment}", + UseSavedFragTable=False, + k_fm=0.04184/3), + beta1 = openawsem.functionTerms.hydrogenBondTerms.beta_term_1, + beta2 = openawsem.functionTerms.hydrogenBondTerms.beta_term_2, + beta3 = openawsem.functionTerms.hydrogenBondTerms.beta_term_3, + pap1 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_1, + ssweightFileName=f"{frags_dir}/ssweight"), + pap2 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_2, + ssweightFileName=f"{frags_dir}/ssweight"), + DH = partial(openawsem.functionTerms.debyeHuckelTerms.debye_huckel_term, + chargeFile=f"{frags_dir}/charge.txt") + ) + + protein.setup_virtual_sites(s) + + #Add DNA-protein interaction forces + for force_name in open3SPN2.protein_dna_forces: + print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + + #OpenAWSEM forces with exclusions + for force_name in openAWSEMforces: + print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, withExclusion=False,periodic=False) + print(force_name, "pre-add #Exclusions", force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force_name, "post-add #Exclusions", force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + print(force_name, "pre-add #Exclusions", force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force_name, "post-add #Exclusions", force.getNumExclusions()) + #continue + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + + + if computeQ: + analysis = dict(Rg = openawsem.functionTerms.biasTerms.rg_term, + Q = partial(openawsem.functionTerms.biasTerms.q_value, reference_pdb_file = reference, forceGroup=1)) + for force_name in analysis: + print(force_name) + force = analysis[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + return forces diff --git a/open3SPN2/scripts/old_scripts/forces_setup.py b/open3SPN2/scripts/old_scripts/forces_setup.py new file mode 100644 index 0000000..0a33047 --- /dev/null +++ b/open3SPN2/scripts/old_scripts/forces_setup.py @@ -0,0 +1,92 @@ +import openawsem +import open3SPN2 + +from functools import partial + +from openawsem.functionTerms import * +from openawsem.helperFunctions.myFunctions import * + +try: + from openmm.unit import angstrom + from openmm.unit import kilocalorie_per_mole +except ModuleNotFoundError: + from simtk.unit import angstrom + from simtk.unit import kilocalorie_per_mole + +def set_up_forces(s,protein, dna, computeQ): + # apply forces + forces = {} + + for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + + #Add 3SPN2 forces + for force_name in open3SPN2.forces: + print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + + #Add AWSEM forces. Fragment memories are in the protein residue only AWSEM-created folder + frags_dir = args.AWSEM + openAWSEMforces = dict(Connectivity=openawsem.functionTerms.basicTerms.con_term, + Chain=openawsem.functionTerms.basicTerms.chain_term, + Chi=openawsem.functionTerms.basicTerms.chi_term, + Excl=openawsem.functionTerms.basicTerms.excl_term, + rama=openawsem.functionTerms.basicTerms.rama_term, + rama_pro=openawsem.functionTerms.basicTerms.rama_proline_term, + contact=openawsem.functionTerms.contactTerms.contact_term, + frag = partial(openawsem.functionTerms.templateTerms.fragment_memory_term, + frag_file_list_file=f"{frags_dir}/{args.fragment}", + UseSavedFragTable=False, + k_fm=0.04184/3), + beta1 = openawsem.functionTerms.hydrogenBondTerms.beta_term_1, + beta2 = openawsem.functionTerms.hydrogenBondTerms.beta_term_2, + beta3 = openawsem.functionTerms.hydrogenBondTerms.beta_term_3, + pap1 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_1, + ssweightFileName=f"{frags_dir}/ssweight"), + pap2 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_2, + ssweightFileName=f"{frags_dir}/ssweight"), + DH = partial(openawsem.functionTerms.debyeHuckelTerms.debye_huckel_term, + chargeFile=f"{frags_dir}/charge.txt") + ) + + protein.setup_virtual_sites(s) + + #Add DNA-protein interaction forces + for force_name in open3SPN2.protein_dna_forces: + print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + + #OpenAWSEM forces with exclusions + for force_name in openAWSEMforces: + print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, withExclusion=False,periodic=False) + print(force_name, "pre-add #Exclusions", force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force_name, "post-add #Exclusions", force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + print(force_name, "pre-add #Exclusions", force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force_name, "post-add #Exclusions", force.getNumExclusions()) + #continue + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + + + if computeQ: + forces.append(openawsem.functionTerms.biasTerms.rg_term(forceGroup=2)) + forces.append(openawsem.functionTerms.biasTerms.q_value("crystal_structure-cleaned.pdb", forceGroup=1)) + # forces.append(qc_value(oa, "crystal_structure-cleaned.pdb")) + # forces.append(partial_q_value(oa, "crystal_structure-cleaned.pdb", residueIndexGroup=list(range(0, 15)), forceGroup=1)) + return forces diff --git a/open3SPN2/scripts/old_scripts/protein_DNA_analysis.py b/open3SPN2/scripts/old_scripts/protein_DNA_analysis.py new file mode 100644 index 0000000..6b4655d --- /dev/null +++ b/open3SPN2/scripts/old_scripts/protein_DNA_analysis.py @@ -0,0 +1,193 @@ +#!/usr/bin/env python3 +import os +import argparse +import mdtraj as md +import pandas as pd +import openmm +import open3SPN2 +import openawsem +from functools import partial + +import openmm.app +import openmm.unit +import sys +import numpy as np + +import argparse + +def run(args): + trajectoryPath = os.path.abspath(args.trajectory) + if args.output is None: + outFile = os.path.join(os.path.dirname(trajectoryPath), "info.dat") + else: + outFile = os.path.join(os.path.dirname(trajectoryPath), args.output) + + simulation_platform = args.platform + platform = openmm.Platform.getPlatformByName(simulation_platform) + + #aries specific block + if simulation_platform == "OpenCL": + platform.setPropertyDefaultValue('OpenCLPlatformIndex', '0') + platform.setPropertyDefaultValue('DeviceIndex', args.device) + + # fix=open3SPN2.fixPDB(args.protein) + fix=open3SPN2.fixPDB(args.proteinDNA) + + #Create a table containing both the proteins and the DNA + complex_table=open3SPN2.pdb2table(fix) + + #Generate a coarse-grained model of the Protein molecules + protein_atoms=openawsem.Protein.CoarseGrain(complex_table) + + #Create the merged system + pdb=openmm.app.PDBFile(args.proteinDNA) + top=pdb.topology + coord=pdb.positions + forcefield=openmm.app.ForceField(openawsem.xml,open3SPN2.xml) + s=forcefield.createSystem(top) + + #Create the DNA and Protein Objects + dna=open3SPN2.DNA.fromCoarsePDB(args.proteinDNA) + with open('protein.seq') as ps: + protein_seq=ps.readlines()[0] + protein=openawsem.Protein.fromCoarsePDB(args.proteinDNA, + sequence=protein_seq) + dna.periodic=False + protein.periodic=False + + #Initialize the force dictionary + forces={} + for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + + #Add 3SPN2 forces + for force_name in open3SPN2.forces: + # print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + + #Add AWSEM forces + ft=openawsem.functionTerms + frags_dir = args.AWSEM + openAWSEMforces = dict(Connectivity=openawsem.functionTerms.basicTerms.con_term, + Chain=openawsem.functionTerms.basicTerms.chain_term, + Chi=openawsem.functionTerms.basicTerms.chi_term, + Excl=openawsem.functionTerms.basicTerms.excl_term, + rama=openawsem.functionTerms.basicTerms.rama_term, + rama_pro=openawsem.functionTerms.basicTerms.rama_proline_term, + contact=openawsem.functionTerms.contactTerms.contact_term, + frag = partial(openawsem.functionTerms.templateTerms.fragment_memory_term, + frag_file_list_file=f"{frags_dir}/{args.fragment}", + UseSavedFragTable=False, + k_fm=0.04184/3), + beta1 = openawsem.functionTerms.hydrogenBondTerms.beta_term_1, + beta2 = openawsem.functionTerms.hydrogenBondTerms.beta_term_2, + beta3 = openawsem.functionTerms.hydrogenBondTerms.beta_term_3, + pap1 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_1, + ssweightFileName=f"{frags_dir}/ssweight"), + pap2 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_2, + ssweightFileName=f"{frags_dir}/ssweight"), + DH = partial(openawsem.functionTerms.debyeHuckelTerms.debye_huckel_term, + chargeFile=f"{frags_dir}/charge.txt"), + qval = partial(ft.biasTerms.q_value, + reference_pdb_file = f"{frags_dir}/crystal_structure.pdb") + ) + protein.setup_virtual_sites(s) + + #Add DNA-protein interaction forces + for force_name in open3SPN2.protein_dna_forces: + # print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + + #Fix exclussions + for force_name in openAWSEMforces: + # print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, + withExclusion=False, + periodic=False) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + + #Initialize the simulation + temperature=300 * openmm.unit.kelvin + platform_name=args.platform #'Reference','CPU','CUDA', 'OpenCL' + integrator = openmm.LangevinIntegrator(temperature, + 1 / openmm.unit.picosecond, + 2 * openmm.unit.femtoseconds) + platform = openmm.Platform.getPlatformByName(platform_name) + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.context.setPositions(coord) + energy_unit=openmm.unit.kilojoule_per_mole + + trajectory = md.load(args.trajectory, top=args.proteinDNA) + + energy_data = [] + for step, frame in enumerate(trajectory): + simulation.context.setPositions(frame.xyz[0]) + #Obtain total energy + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + + # Collect energies + energies = {} + + for force_name, force in forces.items(): + group = force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] = state.getPotentialEnergy().value_in_unit(energy_unit) + + energy_data.append({"TotalEnergy": energy, **energies}) + + energy_df = pd.DataFrame(energy_data) + showAll = {"TotalEnergy": energy, **energies} + + # write energy_df into info.dat + with open(outFile, "w") as out: + line = " ".join(["{0:<8s}".format(i) for i in ["Steps"] + list(showAll.keys())]) + print(line) + out.write(line+"\n") + + for step, e in enumerate(energy_data): + line = " ".join([f"{step:<8}"] + ["{0:<8.2f}".format(i) for i in e.values()]) + print(line) + out.write(line+"\n") + + +def main(): + parser = argparse.ArgumentParser() + parser.add_argument("proteinDNA", help="The name of the protein", default="./clean.pdb") + parser.add_argument("-t", "--trajectory", type=str, default="./output.dcd") + parser.add_argument("-o", "--output", type=str, default=None, help="The Name of file that show your energy.") + parser.add_argument("-p", "--platform", type=str, default="OpenCL", help="Could be OpenCL, CUDA and CPU") + parser.add_argument('--device',default='0') + parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory") #temporary placeholder + parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary + args = parser.parse_args() + + with open('analysis_commandline_args.txt', 'a') as f: + f.write(' '.join(sys.argv)) + f.write('\n') + print(' '.join(sys.argv)) + + run(args) + +if __name__=="__main__": + main() \ No newline at end of file diff --git a/open3SPN2/scripts/old_scripts/protein_DNA_energy.py b/open3SPN2/scripts/old_scripts/protein_DNA_energy.py new file mode 100644 index 0000000..e2f58b8 --- /dev/null +++ b/open3SPN2/scripts/old_scripts/protein_DNA_energy.py @@ -0,0 +1,281 @@ +#!/usr/bin/env python +# coding: utf-8 + +# If you want to specify the package address +# you can add them to the PYTHONPATH environment variable. +# Also you can add them on the run time uncommenting the lines below +import sys +import os +# open3SPN2_HOME = '/Users/weilu/open3spn2/' +openAWSEM_HOME = '/home/sl206/Programs/openawsem' +# sys.path.insert(0,open3SPN2_HOME) +sys.path.insert(0,openAWSEM_HOME) + +#sys.path.append('/home/sl206/miniconda3/envs/openmm/lib/python3.6') +#sys.path.append('/home/sl206/miniconda3/envs/openmm/lib/python3.6/site-packages') +#sys.path.append('/home/sl206/miniconda3/pkgs') + +import argparse + +#Import openAWSEM, open3SPN2 and other libraries +import pandas as pd +import numpy as np +import openmm +#import openmm + +from functools import partial +import sys + +import open3SPN2 +import openawsem + +import openmm.app +import openmm.unit + + +def printEnergy(simulation, forces): + # #Total energy + energy_unit=openmm.unit.kilocalorie_per_mole + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + print('TotalEnergy',round(energy,6),energy_unit.get_symbol()) + + # #Detailed energy + energies = {} + for force_name, force in forces.items(): + group=force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit) + + for force_name in forces.keys(): + print(force_name, round(energies[force_name],6),energy_unit.get_symbol()) + +def write(message, output): + with open(output, 'a') as f: + f.write(message) + f.write('\n') + + +def writeEnergy(simulation, forces, output): + # #Total energy + energy_unit=openmm.unit.kilocalorie_per_mole + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + print('TotalEnergy',round(energy,6),energy_unit.get_symbol()) + with open(output, 'a') as f: + f.write(f'TotalEnergy {round(energy,6)} {energy_unit.get_symbol()}') + f.write('\n') + + # #Detailed energy + energies = {} + + for force_name, force in forces.items(): + group=force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit) + + for force_name in forces.keys(): + with open(output, 'a') as f: + f.write(f'{force_name} {round(energies[force_name],6)} {energy_unit.get_symbol()}') + f.write('\n') + +def savePDB(toPath, simulation, PDBfile_name): + state = simulation.context.getState(getPositions=True) + positions = state.getPositions() + with open(os.path.join(toPath, PDBfile_name), "w") as pdb_file: + openmm.app.PDBFile.writeFile(simulation.topology, positions, file=pdb_file) + +def run(args): + proteinDNA = args.proteinDNA + + + #Create the merged system + pdb=openmm.app.PDBFile(f'{proteinDNA}.pdb') + top=pdb.topology + coord=pdb.positions + forcefield=openmm.app.ForceField(openawsem.xml,open3SPN2.xml) + s=forcefield.createSystem(top) + + #Create the DNA and Protein Objects + dna=open3SPN2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') + #dna.computeTopology(template_from_X3DNA=True) + with open('protein.seq') as ps: + protein_sequence_one=ps.readlines()[0] + protein=openawsem.Protein.fromCoarsePDB(f'{proteinDNA}.pdb',sequence=protein_sequence_one) + dna.periodic=False + protein.periodic=False + #Don't activate this below. Appears not to apply if you have Protein. + #s=open3SPN2.System(dna, periodicBox=None) + + print(s.getForces()) + + forces={} + for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + + #Add 3SPN2 forces + for force_name in open3SPN2.forces: + print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + + #Add AWSEM forces. Fragment memories are in the protein residue only AWSEM-created folder + frags_dir = args.AWSEM + openAWSEMforces = dict(Connectivity=openawsem.functionTerms.basicTerms.con_term, + Chain=openawsem.functionTerms.basicTerms.chain_term, + Chi=openawsem.functionTerms.basicTerms.chi_term, + Excl=openawsem.functionTerms.basicTerms.excl_term, + rama=openawsem.functionTerms.basicTerms.rama_term, + rama_pro=openawsem.functionTerms.basicTerms.rama_proline_term, + contact=openawsem.functionTerms.contactTerms.contact_term, + frag = partial(openawsem.functionTerms.templateTerms.fragment_memory_term, + frag_file_list_file=f"{frags_dir}/{args.fragment}", + UseSavedFragTable=False, + k_fm=0.04184/3), + beta1 = openawsem.functionTerms.hydrogenBondTerms.beta_term_1, + beta2 = openawsem.functionTerms.hydrogenBondTerms.beta_term_2, + beta3 = openawsem.functionTerms.hydrogenBondTerms.beta_term_3, + pap1 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_1, + ssweightFileName=f"{frags_dir}/ssweight"), + pap2 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_2, + ssweightFileName=f"{frags_dir}/ssweight"), + DH = partial(openawsem.functionTerms.debyeHuckelTerms.debye_huckel_term, + chargeFile=f"{frags_dir}/charge.txt") + ) + + protein.setup_virtual_sites(s) + + #Add DNA-protein interaction forces + for force_name in open3SPN2.protein_dna_forces: + print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + + #OpenAWSEM forces with exclusions + for force_name in openAWSEMforces: + print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, withExclusion=False,periodic=False) + print(force_name, "pre-add #Exclusions", force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force_name, "post-add #Exclusions", force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + print(force_name, "pre-add #Exclusions", force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force_name, "post-add #Exclusions", force.getNumExclusions()) + #continue + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + + # #Initialize Molecular Dynamics simulations + + temperature=args.tempStart * openmm.unit.kelvin + Tstart = args.tempStart + output = args.output + platform_name=args.Platform #'Reference','CPU','CUDA', 'OpenCL' + + integrator = openmm.LangevinIntegrator(temperature, 1 / openmm.unit.picosecond, 2 * openmm.unit.femtoseconds) + platform = openmm.Platform.getPlatformByName(platform_name) + #platform.setPropertyDefaultValue('OpenCLPlatformIndex', '0') + #platform.setPropertyDefaultValue('DeviceIndex', args.device) + + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.context.setPositions(coord) + printEnergy(simulation, forces) + write("Starting structure", output) + writeEnergy(simulation, forces, output) + + #reporter_frequency = 1000 + #append = False + toPath = "." + #print("reporter_frequency", reporter_frequency) + #pdb_reporter=openmm.app.PDBReporter(os.path.join(toPath, "movie.pdb"), reporter_frequency) + #dcd_reporter=openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), reporter_frequency, append=False) + #energy_reporter=openmm.app.StateDataReporter(sys.stdout, reporter_frequency, step=True,time=True, potentialEnergy=True, temperature=True) + #output_reporter=openmm.app.StateDataReporter(os.path.join(toPath, "output.log"), reporter_frequency, step=True,time=True, potentialEnergy=True, temperature=True) + #checkpoint_reporter=openmm.app.CheckpointReporter(os.path.join(toPath, "checkpoint.chk"), reporter_frequency) + #simulation.reporters.append(pdb_reporter) + #simulation.reporters.append(dcd_reporter) + #simulation.reporters.append(energy_reporter) + #simulation.reporters.append(output_reporter) + #simulation.reporters.append(checkpoint_reporter) + + # initial minimization block + print("minization start") + integrator = openmm.CustomIntegrator(0.001) + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.context.setPositions(coord) + print("Initial energies") + printEnergy(simulation, forces) + write("", output) + write("Initial energies", output) + writeEnergy(simulation, forces, output) + savePDB(toPath, simulation, PDBfile_name = "init.pdb") + simulation.minimizeEnergy() + print("Initial min energies") + printEnergy(simulation, forces) + write("", output) + write("Initial min energies", output) + writeEnergy(simulation, forces, output) + savePDB(toPath, simulation, PDBfile_name = "init_min.pdb") + dcd_reporter=openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), 1) + simulation.reporters.append(dcd_reporter) + simulation.step(1) + # MD minimization block + integrator = openmm.LangevinIntegrator(Tstart*openmm.unit.kelvin, 1/openmm.unit.picosecond, args.timeStep*openmm.unit.femtoseconds) + simulation = openmm.app.Simulation(top,s, integrator, platform) + #simulation.context.setPositions(coord) # set the initial positions of the atoms + print("Now T = 300 K energies") + init_min_pdb = openmm.app.PDBFile(os.path.join(toPath, "init_min.pdb")) + simulation.context.setPositions(init_min_pdb.positions) + simulation.context.setVelocitiesToTemperature(Tstart*openmm.unit.kelvin) + printEnergy(simulation, forces) + write("", output) + write("Now T = 300 K energies", output) + writeEnergy(simulation, forces, output) + simulation.minimizeEnergy() # first, minimize the energy to a local minimum to reduce any large forces that might be present + savePDB(toPath, simulation, PDBfile_name = "MD_min.pdb") + print("Now T = 300 K min energies") + printEnergy(simulation, forces) + write("", output) + write("Now T = 300 K min energies", output) + writeEnergy(simulation, forces, output) + simulation.step(1) + print("minization end") + write("minimization end", output) + +def main(): + # from run_parameter import * + parser = argparse.ArgumentParser( + description="This is a python3 script to\ + automatic copy the template file, \ + run simulations") + + parser.add_argument("proteinDNA", help="The name of the proteinDNA system") + parser.add_argument("--tempStart", type=float, default=300, help="Starting temperature") + parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory (single or std)") #temporary placeholder + parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary + parser.add_argument("-o", "--output", type=str, default="energy_output.log", help="Output file.") + parser.add_argument("-p", "--Platform", type=str, default="OpenCL", help="platform to use") + parser.add_argument("--timeStep", type=int, default=2) + args = parser.parse_args() + + + with open('energy_args.txt', 'a') as f: + f.write(' '.join(sys.argv)) + f.write('\n') + print(' '.join(sys.argv)) + + run(args) + +if __name__=="__main__": + main() \ No newline at end of file diff --git a/open3SPN2/scripts/old_scripts/protein_DNA_run.py b/open3SPN2/scripts/old_scripts/protein_DNA_run.py new file mode 100644 index 0000000..80bbf74 --- /dev/null +++ b/open3SPN2/scripts/old_scripts/protein_DNA_run.py @@ -0,0 +1,287 @@ +import sys +import os + +openAWSEM_HOME = '/home/sl206/Programs/openawsem' + +sys.path.insert(0,openAWSEM_HOME) + +#Import openAWSEM, open3SPN2 and other libraries +import pandas as pd +import numpy as np +import openmm +#import openmm + +from functools import partial + +import open3SPN2 +import openawsem + +import openmm.app +import openmm.unit + +import time + +import argparse + +def printEnergy(simulation, forces): + # #Total energy + energy_unit=openmm.unit.kilocalorie_per_mole + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + print('TotalEnergy',round(energy,6),energy_unit.get_symbol()) + + # #Detailed energy + energies = {} + for force_name, force in forces.items(): + group=force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit) + + for force_name in forces.keys(): + print(force_name, round(energies[force_name],6),energy_unit.get_symbol()) + +def savePDB(toPath, simulation, PDBfile_name): + state = simulation.context.getState(getPositions=True) + positions = state.getPositions() + with open(os.path.join(toPath, PDBfile_name), "w") as pdb_file: + openmm.app.PDBFile.writeFile(simulation.topology, positions, file=pdb_file) + +def run(args): + simulation_platform = args.platform + platform = openmm.Platform.getPlatformByName(simulation_platform) + if simulation_platform == "CPU": + if args.thread != -1: + platform.setPropertyDefaultValue("Threads", str(args.thread)) + print(f"{simulation_platform}: {platform.getPropertyDefaultValue('Threads')} threads") + + #aries specific block + elif simulation_platform == "OpenCL": + platform.setPropertyDefaultValue('OpenCLPlatformIndex', '0') + platform.setPropertyDefaultValue('DeviceIndex', args.device) + + pwd = os.getcwd() + toPath = os.path.abspath(args.to) + + if args.to != "./": + # os.system(f"mkdir -p {args.to}") + os.makedirs(toPath, exist_ok=True) + + checkPointPath = None if args.fromCheckPoint is None else os.path.abspath(args.fromCheckPoint) + + proteinDNA = args.proteinDNA + + pdb=openmm.app.PDBFile(f'{proteinDNA}.pdb') + top=pdb.topology + coord=pdb.positions + forcefield=openmm.app.ForceField(openawsem.xml,open3SPN2.xml) + s=forcefield.createSystem(top) + + #Create the DNA and Protein Objects + dna=open3SPN2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') + #dna.computeTopology(template_from_X3DNA=True) + with open('protein.seq') as ps: + protein_sequence_one=ps.readlines()[0] + protein=openawsem.Protein.fromCoarsePDB(f'{proteinDNA}.pdb',sequence=protein_sequence_one) + dna.periodic=False + protein.periodic=False + #Don't activate this below. Appears not to apply if you have Protein. + #s=open3SPN2.System(dna, periodicBox=None) + + forces={} + for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + + #Add 3SPN2 forces + for force_name in open3SPN2.forces: + print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + + #Add AWSEM forces. Fragment memories are in the protein residue only AWSEM-created folder + frags_dir = args.AWSEM + openAWSEMforces = dict(Connectivity=openawsem.functionTerms.basicTerms.con_term, + Chain=openawsem.functionTerms.basicTerms.chain_term, + Chi=openawsem.functionTerms.basicTerms.chi_term, + Excl=openawsem.functionTerms.basicTerms.excl_term, + rama=openawsem.functionTerms.basicTerms.rama_term, + rama_pro=openawsem.functionTerms.basicTerms.rama_proline_term, + contact=openawsem.functionTerms.contactTerms.contact_term, + frag = partial(openawsem.functionTerms.templateTerms.fragment_memory_term, + frag_file_list_file=f"{frags_dir}/{args.fragment}", + UseSavedFragTable=False, + k_fm=0.04184/3), + beta1 = openawsem.functionTerms.hydrogenBondTerms.beta_term_1, + beta2 = openawsem.functionTerms.hydrogenBondTerms.beta_term_2, + beta3 = openawsem.functionTerms.hydrogenBondTerms.beta_term_3, + pap1 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_1, + ssweightFileName=f"{frags_dir}/ssweight"), + pap2 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_2, + ssweightFileName=f"{frags_dir}/ssweight"), + DH = partial(openawsem.functionTerms.debyeHuckelTerms.debye_huckel_term, + chargeFile=f"{frags_dir}/charge.txt") + ) + + protein.setup_virtual_sites(s) + + #Add DNA-protein interaction forces + for force_name in open3SPN2.protein_dna_forces: + print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + + #OpenAWSEM forces with exclusions + for force_name in openAWSEMforces: + print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, withExclusion=False,periodic=False) + print(force_name, "pre-add #Exclusions", force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force_name, "post-add #Exclusions", force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + print(force_name, "pre-add #Exclusions", force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force_name, "post-add #Exclusions", force.getNumExclusions()) + #continue + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + + # #Initialize Molecular Dynamics simulations + snapShotCount = args.Frames + stepsPerT = int(args.steps/snapShotCount) + Tstart = args.tempStart + Tend = args.tempEnd + if args.reportFrequency == -1: + if stepsPerT == 0: + reporter_frequency = 4000 + else: + reporter_frequency = stepsPerT + else: + reporter_frequency = args.reportFrequency + # reporter_frequency = 4000 + #temperature=300 * openmm.unit.kelvin + + if args.fromCheckPoint: + integrator = openmm.LangevinIntegrator(Tstart*openmm.unit.kelvin, 1/openmm.unit.picosecond, args.timeStep*openmm.unit.femtoseconds) + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.loadCheckpoint(checkPointPath) + else: + # initial minimization block + print("minization start") + integrator = openmm.CustomIntegrator(0.001) + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.context.setPositions(coord) + print("Initial energies") + printEnergy(simulation, forces) + savePDB(toPath, simulation, PDBfile_name = "init.pdb") + simulation.minimizeEnergy() + print("Initial min energies") + printEnergy(simulation, forces) + savePDB(toPath, simulation, PDBfile_name = "init_min.pdb") + dcd_reporter=openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), 1) + simulation.reporters.append(dcd_reporter) + simulation.step(1) + # MD minimization block + integrator = openmm.LangevinIntegrator(Tstart*openmm.unit.kelvin, 1/openmm.unit.picosecond, args.timeStep*openmm.unit.femtoseconds) + simulation = openmm.app.Simulation(top,s, integrator, platform) + #simulation.context.setPositions(coord) # set the initial positions of the atoms + print("Now T = 300 K energies") + init_min_pdb = openmm.app.PDBFile(os.path.join(toPath, "init_min.pdb")) + simulation.context.setPositions(init_min_pdb.positions) + simulation.context.setVelocitiesToTemperature(Tstart*openmm.unit.kelvin) + printEnergy(simulation, forces) + simulation.minimizeEnergy() # first, minimize the energy to a local minimum to reduce any large forces that might be present + savePDB(toPath, simulation, PDBfile_name = "MD_min.pdb") + print("Now T = 300 K min energies") + printEnergy(simulation, forces) + simulation.step(1) + print("minization end") + + #simulation = openmm.app.Simulation(top,s, integrator, platform) + + energy_unit=openmm.unit.kilocalorie_per_mole + #state = simulation.context.getState(getEnergy=True) + #energy = state.getPotentialEnergy().value_in_unit(energy_unit) + #print(energy) + # #Set initial positions + #simulation.context.setPositions(s.coord.getPositions()) + + print("reporter_frequency", reporter_frequency) + pdb_reporter=openmm.app.PDBReporter(os.path.join(toPath, "movie.pdb"), reporter_frequency) + dcd_reporter=openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), reporter_frequency, append=True) + energy_reporter=openmm.app.StateDataReporter(sys.stdout, reporter_frequency, step=True,time=True, potentialEnergy=True, temperature=True) + output_reporter=openmm.app.StateDataReporter(os.path.join(toPath, "output.log"), reporter_frequency, step=True,time=True, potentialEnergy=True, temperature=True, append=True) + checkpoint_reporter=openmm.app.CheckpointReporter(os.path.join(toPath, "checkpoint.chk"), reporter_frequency) + simulation.reporters.append(pdb_reporter) + simulation.reporters.append(dcd_reporter) + simulation.reporters.append(energy_reporter) + simulation.reporters.append(output_reporter) + simulation.reporters.append(checkpoint_reporter) + + print("Simulation Start") + if args.simulation_mode == 0: + simulation.step(int(args.steps)) + elif args.simulation_mode == 1: + deltaT = (Tend - Tstart) / snapShotCount + for i in range(snapShotCount): + integrator.setTemperature((Tstart + deltaT*i)*openmm.unit.kelvin) + simulation.step(stepsPerT) + print("Simulation finished") + + print("Analysis start") + os.system(f"{sys.executable} protein_DNA_analysis.py {args.proteinDNA}.pdb -t {os.path.join(toPath, "output.dcd")} -a {args.AWSEM} -l {args.fragment} -o {os.path.join(toPath, "info.dat")}") + print("Analysis finished") + +def main(): + # from run_parameter import * + parser = argparse.ArgumentParser( + description="This is a python3 script to\ + automatic copy the template file, \ + run simulations") + + parser.add_argument("proteinDNA", help="The name of the proteinDNA system") + parser.add_argument("--to", default="./", help="location of movie file") + #parser.add_argument("-c", "--chain", type=str, default="-1") + parser.add_argument("-t", "--thread", type=int, default=-1, help="default is using all that is available") + parser.add_argument("-p", "--platform", type=str, default="OpenCL") + parser.add_argument("-s", "--steps", type=float, default=10000, help="step size, default 10000") + parser.add_argument("--tempStart", type=float, default=300, help="Starting temperature") + parser.add_argument("--tempEnd", type=float, default=300, help="Ending temperature") + parser.add_argument("--fromCheckPoint", type=str, default=None, help="The checkpoint file you want to start from") + parser.add_argument("-m", "--simulation_mode", type=int, default=0, + help="default 1,\ + 0: constant temperature,\ + 1: temperature annealing") + parser.add_argument("--subMode", type=int, default=-1) + #parser.add_argument("-f", "--forces", default="forces_setup.py") + #parser.add_argument("--parameters", default=None) + parser.add_argument("-r", "--reportFrequency", type=int, default=-1, help="default value step/400") + #parser.add_argument("--fromOpenMMPDB", action="store_true", default=False) + #parser.add_argument("--fasta", type=str, default="crystal_structure.fasta") + parser.add_argument("--timeStep", type=int, default=2) + #parser.add_argument("--includeLigands", action="store_true", default=False) + parser.add_argument('--Frames', default=400, help="Number of frames") + parser.add_argument('--device',default='0') + parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory (single or std)") #temporary placeholder + parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary + args = parser.parse_args() + + + with open('commandline_args.txt', 'a') as f: + f.write(' '.join(sys.argv)) + f.write('\n') + print(' '.join(sys.argv)) + + run(args) + +if __name__=="__main__": + + main() \ No newline at end of file From a25fc9a9a06d1c8d3041b2e43a3a8ec4a0de5e78 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Thu, 12 Dec 2024 00:38:09 -0600 Subject: [PATCH 12/50] renamed old_scripts to old_scripts_v1 --- open3SPN2/scripts/{old_scripts => old_scripts_v1}/forces_setup.py | 0 .../{old_scripts => old_scripts_v1}/protein_DNA_analysis.py | 0 .../scripts/{old_scripts => old_scripts_v1}/protein_DNA_energy.py | 0 .../scripts/{old_scripts => old_scripts_v1}/protein_DNA_run.py | 0 4 files changed, 0 insertions(+), 0 deletions(-) rename open3SPN2/scripts/{old_scripts => old_scripts_v1}/forces_setup.py (100%) rename open3SPN2/scripts/{old_scripts => old_scripts_v1}/protein_DNA_analysis.py (100%) rename open3SPN2/scripts/{old_scripts => old_scripts_v1}/protein_DNA_energy.py (100%) rename open3SPN2/scripts/{old_scripts => old_scripts_v1}/protein_DNA_run.py (100%) diff --git a/open3SPN2/scripts/old_scripts/forces_setup.py b/open3SPN2/scripts/old_scripts_v1/forces_setup.py similarity index 100% rename from open3SPN2/scripts/old_scripts/forces_setup.py rename to open3SPN2/scripts/old_scripts_v1/forces_setup.py diff --git a/open3SPN2/scripts/old_scripts/protein_DNA_analysis.py b/open3SPN2/scripts/old_scripts_v1/protein_DNA_analysis.py similarity index 100% rename from open3SPN2/scripts/old_scripts/protein_DNA_analysis.py rename to open3SPN2/scripts/old_scripts_v1/protein_DNA_analysis.py diff --git a/open3SPN2/scripts/old_scripts/protein_DNA_energy.py b/open3SPN2/scripts/old_scripts_v1/protein_DNA_energy.py similarity index 100% rename from open3SPN2/scripts/old_scripts/protein_DNA_energy.py rename to open3SPN2/scripts/old_scripts_v1/protein_DNA_energy.py diff --git a/open3SPN2/scripts/old_scripts/protein_DNA_run.py b/open3SPN2/scripts/old_scripts_v1/protein_DNA_run.py similarity index 100% rename from open3SPN2/scripts/old_scripts/protein_DNA_run.py rename to open3SPN2/scripts/old_scripts_v1/protein_DNA_run.py From 46f673032cb25787be12c479fa5f1b4062793727 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Sat, 14 Dec 2024 01:23:10 -0600 Subject: [PATCH 13/50] revamped protein DNA analysis script --- open3SPN2/scripts/protein_DNA_analysis.py | 118 +++++++++++++++++----- 1 file changed, 92 insertions(+), 26 deletions(-) diff --git a/open3SPN2/scripts/protein_DNA_analysis.py b/open3SPN2/scripts/protein_DNA_analysis.py index 3ee45f0..90731db 100644 --- a/open3SPN2/scripts/protein_DNA_analysis.py +++ b/open3SPN2/scripts/protein_DNA_analysis.py @@ -65,7 +65,7 @@ def run(args): # print(spec) forces_file = importlib.util.module_from_spec(spec) spec.loader.exec_module(forces_file) - forces = forces_file.set_up_forces(s,protein, dna, computeQ = False) + forces = forces_file.set_up_forces(s,protein, dna, computeQ = True) #Initialize the simulation temperature=300 * openmm.unit.kelvin @@ -80,37 +80,103 @@ def run(args): trajectory = md.load(args.trajectory, top=args.proteinDNA) - energy_data = [] - for step, frame in enumerate(trajectory): - simulation.context.setPositions(frame.xyz[0]) - #Obtain total energy - state = simulation.context.getState(getEnergy=True) - energy = state.getPotentialEnergy().value_in_unit(energy_unit) + forceGroupTable = { + "Q": 1, + "Rg": 2, + # "Rg_bias": 5, + "Bond": 6, + "Angle": 7, + "Stacking": 8, + "Dihedral": 9, + "BasePair": 10, + "CrossStacking": 11, + "ExclusionDNA": 12, + "ElectrostaticsDNA": 13, + "ExclusionProteinDNA": 14, + "ElectrostaticsProteinDNA": 15, + # "Reserved_for_direct_protein_DNA_readout_interactions": 16, + # "Burial": 17, + # "Helix_orientation": 18, + # "Pulling": 19, + "Backbone": 20, + "Rama": 21, + "Contact": 22, + "Fragment": 23, + # "Membrane": 24, + # "ER": 25, + # "TBM_Q": 26, + "Beta": 27, + "Pap": 28, + "Helical": 29, + "Debye_Huckel": 30, + "AMH-Go": 31, + "Total_Energy": list(range(5, 32)) + } + print("Verify forceGroupTable in protein_DNA_analysis is set up correctly.") + print("Total Energy includes forceGroups from 5 to 31, both sides inclusive.") + showValue = ["Q", "Rg"] + showEnergy = [ + # "Rg_bias", + "Bond", + "Angle", + "Stacking", + "Dihedral", + "BasePair", + "CrossStacking", + "ExclusionDNA", + "ElectrostaticsDNA", + "ExclusionProteinDNA", + "ElectrostaticsProteinDNA", + # "Reserved_for_direct_protein_DNA_readout_interactions", + # "Burial", + # "Helix_orientation", + # "Pulling", + "Backbone", + "Rama", + "Contact", + "Fragment", + # "Membrane", + # "ER", + # "TBM_Q", + "Beta", + "Pap", + "Helical", + "Debye_Huckel", + "AMH-Go", + "Total_Energy" + ] + showAll = showValue + showEnergy + + print("Printing energies") - # Collect energies - energies = {} - - for force_name, force in forces.items(): - group = force.getForceGroup() - state = simulation.context.getState(getEnergy=True, groups=2**group) - energies[force_name] = state.getPotentialEnergy().value_in_unit(energy_unit) - - energy_data.append({"TotalEnergy": energy, **energies}) - - energy_df = pd.DataFrame(energy_data) - showAll = {"TotalEnergy": energy, **energies} - - # write energy_df into info.dat with open(outFile, "w") as out: - line = " ".join(["{0:<8s}".format(i) for i in ["Steps"] + list(showAll.keys())]) + line = " ".join(["{0:<8s}".format(i) for i in ["Steps"] + showAll]) print(line) out.write(line+"\n") - - for step, e in enumerate(energy_data): - line = " ".join([f"{step:<8}"] + ["{0:<8.2f}".format(i) for i in e.values()]) + # for step, pdb in enumerate(pdb_trajectory): + # simulation.context.setPositions(pdb.positions) + for step in range(len(trajectory)): + simulation.context.setPositions(trajectory.openmm_positions(step)) + e = [] + for term in showAll: + if type(forceGroupTable[term]) == list: + g = set(forceGroupTable[term]) + elif forceGroupTable[term] == -1: + g = -1 + else: + g = {forceGroupTable[term]} + state = simulation.context.getState(getEnergy=True, groups=g) + # if term == "Q" or term == "Rg" or term == "Qc" or term == "Q_wat" or term == "Q_mem": + if term in showValue: + termEnergy = state.getPotentialEnergy().value_in_unit(openmm.unit.kilojoule_per_mole) + else: + termEnergy = state.getPotentialEnergy().value_in_unit(openmm.unit.kilocalories_per_mole) + e.append(termEnergy) + # print(*e) + line = " ".join([f"{step:<8}"] + ["{0:<8.2f}".format(i) for i in e]) print(line) out.write(line+"\n") - + # print(forceGroupTable[term], state.getPotentialEnergy().value_in_unit(kilocalories_per_mole)) def main(): parser = argparse.ArgumentParser() From dba6dd1c670e3a69c05751b602ab5809a0402ceb Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Tue, 17 Dec 2024 18:45:20 -0600 Subject: [PATCH 14/50] removed sl206-specific code --- open3SPN2/scripts/protein_DNA_run.py | 5 ----- 1 file changed, 5 deletions(-) diff --git a/open3SPN2/scripts/protein_DNA_run.py b/open3SPN2/scripts/protein_DNA_run.py index 89cb8f2..ac9ba31 100644 --- a/open3SPN2/scripts/protein_DNA_run.py +++ b/open3SPN2/scripts/protein_DNA_run.py @@ -1,15 +1,10 @@ import sys import os -openAWSEM_HOME = '/home/sl206/Programs/openawsem' - -sys.path.insert(0,openAWSEM_HOME) - #Import openAWSEM, open3SPN2 and other libraries import pandas as pd import numpy as np import openmm -#import openmm from functools import partial From 8c13b480b823f8c15cbb3960fc5aed375eb47344 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Tue, 17 Dec 2024 23:01:26 -0600 Subject: [PATCH 15/50] fixed quotation marks for aries interpretations --- open3SPN2/scripts/protein_DNA_run.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/open3SPN2/scripts/protein_DNA_run.py b/open3SPN2/scripts/protein_DNA_run.py index ac9ba31..8892154 100644 --- a/open3SPN2/scripts/protein_DNA_run.py +++ b/open3SPN2/scripts/protein_DNA_run.py @@ -178,7 +178,7 @@ def run(args): print("Analysis start") #os.system(f"{sys.executable} protein_DNA_analysis.py {args.proteinDNA}.pdb -t {os.path.join(toPath, "output.dcd")} -a {args.AWSEM} -l {args.fragment} -o {os.path.join(toPath, "info.dat")}") - os.system(f"{sys.executable} protein_DNA_analysis.py {args.proteinDNA}.pdb -t {os.path.join(toPath, "output.dcd")} -f {args.forces} -o {os.path.join(toPath, "info.dat")}") + os.system(f"{sys.executable} protein_DNA_analysis.py {args.proteinDNA}.pdb -t {os.path.join(toPath, 'output.dcd')} -f {args.forces} -o {os.path.join(toPath, 'info.dat')}") print("Analysis finished") def main(): @@ -226,4 +226,4 @@ def main(): if __name__=="__main__": - main() \ No newline at end of file + main() From 9e7f6f0ec4061d992f174a47e49168accb8fbf17 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Thu, 19 Dec 2024 16:24:31 -0600 Subject: [PATCH 16/50] Fixed open3spn2 capitalization --- open3SPN2/scripts/forces_setup.py | 21 +++++++-------------- open3SPN2/scripts/protein_DNA_analysis.py | 8 ++++---- open3SPN2/scripts/protein_DNA_energy.py | 4 ++-- open3SPN2/scripts/protein_DNA_run.py | 4 ++-- 4 files changed, 15 insertions(+), 22 deletions(-) diff --git a/open3SPN2/scripts/forces_setup.py b/open3SPN2/scripts/forces_setup.py index 80106d1..1f68d95 100644 --- a/open3SPN2/scripts/forces_setup.py +++ b/open3SPN2/scripts/forces_setup.py @@ -1,18 +1,11 @@ import openawsem -import open3SPN2 +import open3spn2 from functools import partial from openawsem.functionTerms import * from openawsem.helperFunctions.myFunctions import * -try: - from openmm.unit import angstrom - from openmm.unit import kilocalorie_per_mole -except ModuleNotFoundError: - from simtk.unit import angstrom - from simtk.unit import kilocalorie_per_mole - #Location of the AWSEM information folder, including fragment memories AWSEM_folder = "/home/sl206/Calcs/NFkB_DNA_Cuts/tests/frags_lib/1le5half" @@ -31,9 +24,9 @@ def set_up_forces(s,protein, dna, computeQ, AWSEM = AWSEM_folder, fragment = fra force_name="CMMotionRemover" #Add 3SPN2 forces - for force_name in open3SPN2.forces: + for force_name in open3spn2.forces: print(force_name) - force = open3SPN2.forces[force_name](dna) + force = open3spn2.forces[force_name](dna) if force_name in ['BasePair','CrossStacking']: force.addForce(s) else: @@ -67,9 +60,9 @@ def set_up_forces(s,protein, dna, computeQ, AWSEM = AWSEM_folder, fragment = fra protein.setup_virtual_sites(s) #Add DNA-protein interaction forces - for force_name in open3SPN2.protein_dna_forces: + for force_name in open3spn2.protein_dna_forces: print(force_name) - force = open3SPN2.protein_dna_forces[force_name](dna,protein) + force = open3spn2.protein_dna_forces[force_name](dna,protein) s.addForce(force) forces.update({force_name: force}) @@ -79,12 +72,12 @@ def set_up_forces(s,protein, dna, computeQ, AWSEM = AWSEM_folder, fragment = fra if force_name in ['contact']: force = openAWSEMforces[force_name](protein, withExclusion=False,periodic=False) print(force_name, "pre-add #Exclusions", force.getNumExclusions()) - open3SPN2.addNonBondedExclusions(dna,force) + open3spn2.addNonBondedExclusions(dna,force) print(force_name, "post-add #Exclusions", force.getNumExclusions()) elif force_name in ['Excl']: force = openAWSEMforces[force_name](protein) print(force_name, "pre-add #Exclusions", force.getNumExclusions()) - open3SPN2.addNonBondedExclusions(dna,force) + open3spn2.addNonBondedExclusions(dna,force) print(force_name, "post-add #Exclusions", force.getNumExclusions()) #continue else: diff --git a/open3SPN2/scripts/protein_DNA_analysis.py b/open3SPN2/scripts/protein_DNA_analysis.py index 90731db..efd880c 100644 --- a/open3SPN2/scripts/protein_DNA_analysis.py +++ b/open3SPN2/scripts/protein_DNA_analysis.py @@ -4,7 +4,7 @@ import mdtraj as md import pandas as pd import openmm -import open3SPN2 +import open3spn2 import openawsem from functools import partial import importlib.util @@ -32,10 +32,10 @@ def run(args): platform.setPropertyDefaultValue('DeviceIndex', args.device) # fix=open3SPN2.fixPDB(args.protein) - fix=open3SPN2.fixPDB(args.proteinDNA) + fix=open3spn2.fixPDB(args.proteinDNA) #Create a table containing both the proteins and the DNA - complex_table=open3SPN2.pdb2table(fix) + complex_table=open3spn2.pdb2table(fix) #Generate a coarse-grained model of the Protein molecules protein_atoms=openawsem.Protein.CoarseGrain(complex_table) @@ -48,7 +48,7 @@ def run(args): s=forcefield.createSystem(top) #Create the DNA and Protein Objects - dna=open3SPN2.DNA.fromCoarsePDB(args.proteinDNA) + dna=open3spn2.DNA.fromCoarsePDB(args.proteinDNA) with open('protein.seq') as ps: protein_seq=ps.readlines()[0] protein=openawsem.Protein.fromCoarsePDB(args.proteinDNA, diff --git a/open3SPN2/scripts/protein_DNA_energy.py b/open3SPN2/scripts/protein_DNA_energy.py index ffe7564..4a56a9f 100644 --- a/open3SPN2/scripts/protein_DNA_energy.py +++ b/open3SPN2/scripts/protein_DNA_energy.py @@ -28,7 +28,7 @@ from functools import partial import sys -import open3SPN2 +import open3spn2 import openawsem import openmm.app @@ -99,7 +99,7 @@ def run(args): s=forcefield.createSystem(top) #Create the DNA and Protein Objects - dna=open3SPN2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') + dna=open3spn2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') #dna.computeTopology(template_from_X3DNA=True) with open('protein.seq') as ps: protein_sequence_one=ps.readlines()[0] diff --git a/open3SPN2/scripts/protein_DNA_run.py b/open3SPN2/scripts/protein_DNA_run.py index 8892154..627ee98 100644 --- a/open3SPN2/scripts/protein_DNA_run.py +++ b/open3SPN2/scripts/protein_DNA_run.py @@ -8,7 +8,7 @@ from functools import partial -import open3SPN2 +import open3spn2 import openawsem import openmm.app @@ -74,7 +74,7 @@ def run(args): s=forcefield.createSystem(top) #Create the DNA and Protein Objects - dna=open3SPN2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') + dna=open3spn2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') #dna.computeTopology(template_from_X3DNA=True) with open('protein.seq') as ps: protein_sequence_one=ps.readlines()[0] From 7f70c644928ff16a178275724110f6bf13c8241b Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Thu, 19 Dec 2024 16:53:41 -0600 Subject: [PATCH 17/50] Revert capitialization changes --- open3SPN2/scripts/forces_setup.py | 21 ++++++++++++++------- open3SPN2/scripts/protein_DNA_analysis.py | 8 ++++---- open3SPN2/scripts/protein_DNA_energy.py | 4 ++-- open3SPN2/scripts/protein_DNA_run.py | 4 ++-- 4 files changed, 22 insertions(+), 15 deletions(-) diff --git a/open3SPN2/scripts/forces_setup.py b/open3SPN2/scripts/forces_setup.py index 1f68d95..80106d1 100644 --- a/open3SPN2/scripts/forces_setup.py +++ b/open3SPN2/scripts/forces_setup.py @@ -1,11 +1,18 @@ import openawsem -import open3spn2 +import open3SPN2 from functools import partial from openawsem.functionTerms import * from openawsem.helperFunctions.myFunctions import * +try: + from openmm.unit import angstrom + from openmm.unit import kilocalorie_per_mole +except ModuleNotFoundError: + from simtk.unit import angstrom + from simtk.unit import kilocalorie_per_mole + #Location of the AWSEM information folder, including fragment memories AWSEM_folder = "/home/sl206/Calcs/NFkB_DNA_Cuts/tests/frags_lib/1le5half" @@ -24,9 +31,9 @@ def set_up_forces(s,protein, dna, computeQ, AWSEM = AWSEM_folder, fragment = fra force_name="CMMotionRemover" #Add 3SPN2 forces - for force_name in open3spn2.forces: + for force_name in open3SPN2.forces: print(force_name) - force = open3spn2.forces[force_name](dna) + force = open3SPN2.forces[force_name](dna) if force_name in ['BasePair','CrossStacking']: force.addForce(s) else: @@ -60,9 +67,9 @@ def set_up_forces(s,protein, dna, computeQ, AWSEM = AWSEM_folder, fragment = fra protein.setup_virtual_sites(s) #Add DNA-protein interaction forces - for force_name in open3spn2.protein_dna_forces: + for force_name in open3SPN2.protein_dna_forces: print(force_name) - force = open3spn2.protein_dna_forces[force_name](dna,protein) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) s.addForce(force) forces.update({force_name: force}) @@ -72,12 +79,12 @@ def set_up_forces(s,protein, dna, computeQ, AWSEM = AWSEM_folder, fragment = fra if force_name in ['contact']: force = openAWSEMforces[force_name](protein, withExclusion=False,periodic=False) print(force_name, "pre-add #Exclusions", force.getNumExclusions()) - open3spn2.addNonBondedExclusions(dna,force) + open3SPN2.addNonBondedExclusions(dna,force) print(force_name, "post-add #Exclusions", force.getNumExclusions()) elif force_name in ['Excl']: force = openAWSEMforces[force_name](protein) print(force_name, "pre-add #Exclusions", force.getNumExclusions()) - open3spn2.addNonBondedExclusions(dna,force) + open3SPN2.addNonBondedExclusions(dna,force) print(force_name, "post-add #Exclusions", force.getNumExclusions()) #continue else: diff --git a/open3SPN2/scripts/protein_DNA_analysis.py b/open3SPN2/scripts/protein_DNA_analysis.py index efd880c..90731db 100644 --- a/open3SPN2/scripts/protein_DNA_analysis.py +++ b/open3SPN2/scripts/protein_DNA_analysis.py @@ -4,7 +4,7 @@ import mdtraj as md import pandas as pd import openmm -import open3spn2 +import open3SPN2 import openawsem from functools import partial import importlib.util @@ -32,10 +32,10 @@ def run(args): platform.setPropertyDefaultValue('DeviceIndex', args.device) # fix=open3SPN2.fixPDB(args.protein) - fix=open3spn2.fixPDB(args.proteinDNA) + fix=open3SPN2.fixPDB(args.proteinDNA) #Create a table containing both the proteins and the DNA - complex_table=open3spn2.pdb2table(fix) + complex_table=open3SPN2.pdb2table(fix) #Generate a coarse-grained model of the Protein molecules protein_atoms=openawsem.Protein.CoarseGrain(complex_table) @@ -48,7 +48,7 @@ def run(args): s=forcefield.createSystem(top) #Create the DNA and Protein Objects - dna=open3spn2.DNA.fromCoarsePDB(args.proteinDNA) + dna=open3SPN2.DNA.fromCoarsePDB(args.proteinDNA) with open('protein.seq') as ps: protein_seq=ps.readlines()[0] protein=openawsem.Protein.fromCoarsePDB(args.proteinDNA, diff --git a/open3SPN2/scripts/protein_DNA_energy.py b/open3SPN2/scripts/protein_DNA_energy.py index 4a56a9f..ffe7564 100644 --- a/open3SPN2/scripts/protein_DNA_energy.py +++ b/open3SPN2/scripts/protein_DNA_energy.py @@ -28,7 +28,7 @@ from functools import partial import sys -import open3spn2 +import open3SPN2 import openawsem import openmm.app @@ -99,7 +99,7 @@ def run(args): s=forcefield.createSystem(top) #Create the DNA and Protein Objects - dna=open3spn2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') + dna=open3SPN2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') #dna.computeTopology(template_from_X3DNA=True) with open('protein.seq') as ps: protein_sequence_one=ps.readlines()[0] diff --git a/open3SPN2/scripts/protein_DNA_run.py b/open3SPN2/scripts/protein_DNA_run.py index 627ee98..8892154 100644 --- a/open3SPN2/scripts/protein_DNA_run.py +++ b/open3SPN2/scripts/protein_DNA_run.py @@ -8,7 +8,7 @@ from functools import partial -import open3spn2 +import open3SPN2 import openawsem import openmm.app @@ -74,7 +74,7 @@ def run(args): s=forcefield.createSystem(top) #Create the DNA and Protein Objects - dna=open3spn2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') + dna=open3SPN2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') #dna.computeTopology(template_from_X3DNA=True) with open('protein.seq') as ps: protein_sequence_one=ps.readlines()[0] From bcc53325092b78677a94ba69af041d2b5be72f1b Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Fri, 20 Dec 2024 14:04:19 -0600 Subject: [PATCH 18/50] Removed units from forces_setup.py --- open3SPN2/scripts/forces_setup.py | 7 ------- 1 file changed, 7 deletions(-) diff --git a/open3SPN2/scripts/forces_setup.py b/open3SPN2/scripts/forces_setup.py index 80106d1..f166db3 100644 --- a/open3SPN2/scripts/forces_setup.py +++ b/open3SPN2/scripts/forces_setup.py @@ -6,13 +6,6 @@ from openawsem.functionTerms import * from openawsem.helperFunctions.myFunctions import * -try: - from openmm.unit import angstrom - from openmm.unit import kilocalorie_per_mole -except ModuleNotFoundError: - from simtk.unit import angstrom - from simtk.unit import kilocalorie_per_mole - #Location of the AWSEM information folder, including fragment memories AWSEM_folder = "/home/sl206/Calcs/NFkB_DNA_Cuts/tests/frags_lib/1le5half" From b1df4550d618e2e0d5a2f980d5dd01e01859c876 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Thu, 22 May 2025 19:06:42 -0500 Subject: [PATCH 19/50] update forces_setup.py; adds advisory for terms in same forceGroup; adds log of forces_setup.py into output sub-directory; fixes energy output log to output subdirectory; updates default steps to 1e7 --- examples/DNA_analysis.py | 224 ----------------------- examples/DNA_analysis_PU1_AMHGo.py | 228 ------------------------ examples/protein_DNA_analysis.py | 221 ----------------------- open3SPN2/scripts/forces_setup.py | 11 +- open3SPN2/scripts/protein_DNA_energy.py | 15 +- open3SPN2/scripts/protein_DNA_run.py | 6 +- 6 files changed, 23 insertions(+), 682 deletions(-) delete mode 100644 examples/DNA_analysis.py delete mode 100644 examples/DNA_analysis_PU1_AMHGo.py delete mode 100644 examples/protein_DNA_analysis.py diff --git a/examples/DNA_analysis.py b/examples/DNA_analysis.py deleted file mode 100644 index 3f95d1a..0000000 --- a/examples/DNA_analysis.py +++ /dev/null @@ -1,224 +0,0 @@ -#!/usr/bin/env python3 -import os -import argparse -import mdtraj as md -import pandas as pd -import simtk.openmm -import open3SPN2 -import openawsem -from functools import partial - -parser = argparse.ArgumentParser() -parser.add_argument("--protein", help="The name of the protein", default="./clean.pdb") -parser.add_argument("-t", "--trajectory", type=str, default="./output.dcd") -parser.add_argument("-o", "--output", type=str, default=None, help="The Name of file that show your energy.") -args = parser.parse_args() - -trajectoryPath = os.path.abspath(args.trajectory) -if args.output is None: - outFile = os.path.join(os.path.dirname(trajectoryPath), "info.dat") -else: - outFile = os.path.join(os.path.dirname(trajectoryPath), args.output) - -# fix=open3SPN2.fixPDB(args.protein) -fix=open3SPN2.fixPDB(args.protein) - -#Create a table containing both the proteins and the DNA -complex_table=open3SPN2.pdb2table(fix) - -#Generate a coarse-grained model of the Protein molecules -#protein_atoms=openawsem.Protein.CoarseGrain(complex_table) - -#Create the merged system -pdb=simtk.openmm.app.PDBFile(args.protein) -top=pdb.topology -coord=pdb.positions -forcefield=simtk.openmm.app.ForceField(openawsem.xml,open3SPN2.xml) -s=forcefield.createSystem(top) - -#Create the DNA and Protein Objects -dna=open3SPN2.DNA.fromCoarsePDB(args.protein) -''' -with open('protein.seq') as ps: - protein_seq=ps.readlines()[0] -protein=openawsem.Protein.fromCoarsePDB(args.protein, - sequence=protein_seq) -dna.periodic=False -protein.periodic=False -''' - -#Initialize the force dictionary -forces={} -for i in range(s.getNumForces()): - force = s.getForce(i) - force_name="CMMotionRemover" - -#Add 3SPN2 forces -for force_name in open3SPN2.forces: - # print(force_name) - force = open3SPN2.forces[force_name](dna) - if force_name in ['BasePair','CrossStacking']: - force.addForce(s) - else: - s.addForce(force) - forces.update({force_name:force}) - -#Add AWSEM forces -''' -ft=openawsem.functionTerms -openAWSEMforces = dict(Connectivity=ft.basicTerms.con_term, - Chain=ft.basicTerms.chain_term, - Chi=ft.basicTerms.chi_term, - Excl=ft.basicTerms.excl_term, - rama=ft.basicTerms.rama_term, - rama_pro=ft.basicTerms.rama_proline_term, - contact=ft.contactTerms.contact_term, - frag = partial(ft.templateTerms.fragment_memory_term, - frag_file_list_file = "./single_frags.mem", - npy_frag_table = "./single_frags.npy", - UseSavedFragTable = False, - k_fm = 0.04184/3), - beta1 = ft.hydrogenBondTerms.beta_term_1, - beta2 = ft.hydrogenBondTerms.beta_term_2, - beta3 = ft.hydrogenBondTerms.beta_term_3, - pap1 = ft.hydrogenBondTerms.pap_term_1, - pap2 = ft.hydrogenBondTerms.pap_term_2, - qval = partial(ft.biasTerms.q_value, - reference_pdb_file = "crystal-structure.pdb") - ) -protein.setup_virtual_sites(s) - -#Add DNA-protein interaction forces -for force_name in open3SPN2.protein_dna_forces: - # print(force_name) - force = open3SPN2.protein_dna_forces[force_name](dna,protein) - s.addForce(force) - forces.update({force_name: force}) - -#Fix exclussions -for force_name in openAWSEMforces: - # print(force_name) - if force_name in ['contact']: - force = openAWSEMforces[force_name](protein, - withExclusion=False, - periodic=False) - # print(force.getNumExclusions()) - open3SPN2.addNonBondedExclusions(dna,force) - # print(force.getNumExclusions()) - elif force_name in ['Excl']: - force = openAWSEMforces[force_name](protein) - # print(force.getNumExclusions()) - open3SPN2.addNonBondedExclusions(dna,force) - # print(force.getNumExclusions()) - else: - force = openAWSEMforces[force_name](protein) - s.addForce(force) - forces.update({force_name: force}) -''' - -import simtk.openmm -import simtk.openmm.app -import simtk.unit -import sys -import numpy as np - -force_expression = f"""angle; - angle=theta - 2*step(dot_sign)*(theta - {np.pi}); - dot_sign=Ex*Mx+Ey*My+Ez*Mz; - theta=acos(max(-1,min(1,dot))); - dot=(Cx*Dx+Cy*Dy+Cz*Dz)/Cm/Dm; - Dm=sqrt(Dx^2+Dy^2+Dz^2)+1E-3; - Cm=sqrt(Cx^2+Cy^2+Cz^2)+1E-3; - Ex=Cy*Dz-Cz*Dy; - Ey=Cz*Dx-Cx*Dz; - Ez=Cx*Dy-Cy*Dx; - Dx=By*Mz-Bz*My; - Dy=Bz*Mx-Bx*Mz; - Dz=Bx*My-By*Mx; - Cx=Ay*Mz-Az*My; - Cy=Az*Mx-Ax*Mz; - Cz=Ax*My-Ay*Mx; - Mx=(x4+x3-x2-x1)/2; - My=(y4+y3-y2-y1)/2; - Mz=(z4+z3-z2-z1)/2; - Ax=(x2-x1); - Ay=(y2-y1); - Az=(z2-z1); - Bx=(x4-x3); - By=(y4-y3); - Bz=(z4-z3);""" - -twist = simtk.openmm.CustomCompoundBondForce(4,force_expression) - -ix=np.array(dna.atoms[dna.atoms['name']=='S'].index) -pairs=np.array([ix[:len(ix)//2],ix[len(ix)//2:][::-1]]).T -#selected_pairs=pairs[[0,-1]]#pairs[::2] -selected_pairs=pairs[::1] -for a, b in zip(selected_pairs[:-1],selected_pairs[1:]): - #print([a[0],a[1],b[0],b[1]]) - twist.addBond([int(a[0]),int(a[1]),int(b[0]),int(b[1])]) -twist.setForceGroup(4) - -twist_bias=simtk.openmm.CustomCVForce('bias* (1 - cos(twist - twist_0))') -twist_bias.addGlobalParameter('bias',1000000) -twist_bias.addGlobalParameter('twist_0',0) -twist_bias.addCollectiveVariable('twist',twist) -twist_bias.setForceGroup(5) - -extra_bond=simtk.openmm.HarmonicBondForce() -for pair in pairs[[0,-1]]: - d=((dna.atoms.iloc[pair[1]][['x','y','z']]-dna.atoms.iloc[pair[0]][['x','y','z']])**2).sum()**.5 - print(pair[0],pair[-1],d/10,30) - extra_bond.addBond(int(pair[0]),int(pair[-1]),d/10,30) - -print(f's = {s}') -#print(forces) -s.addForce(twist_bias) -s.addForce(extra_bond) -forces.update({'twist':twist}) -forces.update({'twist_bias':twist_bias}) - -#Initialize the simulation -temperature=300 * simtk.openmm.unit.kelvin -platform_name='OpenCL' #'Reference','CPU','CUDA', 'OpenCL' -# platform_name='Reference' -integrator = simtk.openmm.LangevinIntegrator(temperature, - 1 / simtk.openmm.unit.picosecond, - 2 * simtk.openmm.unit.femtoseconds) -platform = simtk.openmm.Platform.getPlatformByName(platform_name) -simulation = simtk.openmm.app.Simulation(top,s, integrator, platform) -simulation.context.setPositions(coord) -energy_unit=simtk.openmm.unit.kilojoule_per_mole - -trajectory = md.load(args.trajectory, top=args.protein) - -energy_data = [] -for step, frame in enumerate(trajectory): - simulation.context.setPositions(frame.xyz[0]) - #Obtain total energy - state = simulation.context.getState(getEnergy=True) - energy = state.getPotentialEnergy().value_in_unit(energy_unit) - - # Collect energies - energies = {} - - for force_name, force in forces.items(): - group = force.getForceGroup() - state = simulation.context.getState(getEnergy=True, groups=2**group) - energies[force_name] = state.getPotentialEnergy().value_in_unit(energy_unit) - - energy_data.append({"TotalEnergy": energy, **energies}) - -energy_df = pd.DataFrame(energy_data) -showAll = {"TotalEnergy": energy, **energies} - -# write energy_df into info.dat -with open(outFile, "w") as out: - line = " ".join(["{0:<8s}".format(i) for i in ["Steps"] + list(showAll.keys())]) - print(line) - out.write(line+"\n") - - for step, e in enumerate(energy_data): - line = " ".join([f"{step:<8}"] + ["{0:<8.2f}".format(i) for i in e.values()]) - print(line) - out.write(line+"\n") diff --git a/examples/DNA_analysis_PU1_AMHGo.py b/examples/DNA_analysis_PU1_AMHGo.py deleted file mode 100644 index ce6d0ac..0000000 --- a/examples/DNA_analysis_PU1_AMHGo.py +++ /dev/null @@ -1,228 +0,0 @@ -#!/usr/bin/env python3 -import os -import argparse -import mdtraj as md -import pandas as pd -import simtk.openmm -import open3SPN2 -import openawsem -from functools import partial - -parser = argparse.ArgumentParser() -parser.add_argument("--protein", help="The name of the protein", default="./clean.pdb") -parser.add_argument("-t", "--trajectory", type=str, default="./output.dcd") -parser.add_argument("-o", "--output", type=str, default=None, help="The Name of file that show your energy.") -args = parser.parse_args() - -trajectoryPath = os.path.abspath(args.trajectory) -if args.output is None: - outFile = os.path.join(os.path.dirname(trajectoryPath), "info.dat") -else: - outFile = os.path.join(os.path.dirname(trajectoryPath), args.output) - -# fix=open3SPN2.fixPDB(args.protein) -fix=open3SPN2.fixPDB(args.protein) - -#Create a table containing both the proteins and the DNA -complex_table=open3SPN2.pdb2table(fix) - -#Generate a coarse-grained model of the Protein molecules -protein_atoms=openawsem.Protein.CoarseGrain(complex_table) - -#Create the merged system -pdb=simtk.openmm.app.PDBFile(args.protein) -top=pdb.topology -coord=pdb.positions -forcefield=simtk.openmm.app.ForceField(openawsem.xml,open3SPN2.xml) -s=forcefield.createSystem(top) - -#Create the DNA and Protein Objects -dna=open3SPN2.DNA.fromCoarsePDB(args.protein) -with open('protein.seq') as ps: - protein_seq=ps.readlines()[0] -protein=openawsem.Protein.fromCoarsePDB(args.protein, - sequence=protein_seq) -dna.periodic=False -protein.periodic=False - -#Initialize the force dictionary -forces={} -for i in range(s.getNumForces()): - force = s.getForce(i) - force_name="CMMotionRemover" - -#Add 3SPN2 forces -for force_name in open3SPN2.forces: - # print(force_name) - force = open3SPN2.forces[force_name](dna) - if force_name in ['BasePair','CrossStacking']: - force.addForce(s) - else: - s.addForce(force) - forces.update({force_name:force}) - -#Add AWSEM forces -ft=openawsem.functionTerms -openAWSEMforces = dict(Connectivity=ft.basicTerms.con_term, - Chain=ft.basicTerms.chain_term, - Chi=ft.basicTerms.chi_term, - Excl=ft.basicTerms.excl_term, - rama=ft.basicTerms.rama_term, - rama_pro=ft.basicTerms.rama_proline_term, - contact=ft.contactTerms.contact_term, - frag = partial(ft.templateTerms.fragment_memory_term, - frag_file_list_file = "./single_frags.mem", - npy_frag_table = "./single_frags.npy", - UseSavedFragTable = False, - k_fm = 0.04184/3), - beta1 = ft.hydrogenBondTerms.beta_term_1, - beta2 = ft.hydrogenBondTerms.beta_term_2, - beta3 = ft.hydrogenBondTerms.beta_term_3, - pap1 = ft.hydrogenBondTerms.pap_term_1, - pap2 = ft.hydrogenBondTerms.pap_term_2, - amhgo = partial(openawsem.functionTerms.templateTerms.additive_amhgo_term, - pdb_file = "clean.pdb", - chain_name="E" - ), - qval = partial(ft.biasTerms.q_value, - reference_pdb_file = "crystal-structure.pdb") - ) -protein.setup_virtual_sites(s) - -#Add DNA-protein interaction forces -for force_name in open3SPN2.protein_dna_forces: - # print(force_name) - force = open3SPN2.protein_dna_forces[force_name](dna,protein) - s.addForce(force) - forces.update({force_name: force}) - -#Fix exclussions -for force_name in openAWSEMforces: - # print(force_name) - if force_name in ['contact']: - force = openAWSEMforces[force_name](protein, - withExclusion=False, - periodic=False) - # print(force.getNumExclusions()) - open3SPN2.addNonBondedExclusions(dna,force) - # print(force.getNumExclusions()) - elif force_name in ['Excl']: - force = openAWSEMforces[force_name](protein) - # print(force.getNumExclusions()) - open3SPN2.addNonBondedExclusions(dna,force) - # print(force.getNumExclusions()) - else: - force = openAWSEMforces[force_name](protein) - s.addForce(force) - forces.update({force_name: force}) - - -import simtk.openmm -import simtk.openmm.app -import simtk.unit -import sys -import numpy as np - -force_expression = f"""angle; - angle=theta - 2*step(dot_sign)*(theta - {np.pi}); - dot_sign=Ex*Mx+Ey*My+Ez*Mz; - theta=acos(max(-1,min(1,dot))); - dot=(Cx*Dx+Cy*Dy+Cz*Dz)/Cm/Dm; - Dm=sqrt(Dx^2+Dy^2+Dz^2)+1E-3; - Cm=sqrt(Cx^2+Cy^2+Cz^2)+1E-3; - Ex=Cy*Dz-Cz*Dy; - Ey=Cz*Dx-Cx*Dz; - Ez=Cx*Dy-Cy*Dx; - Dx=By*Mz-Bz*My; - Dy=Bz*Mx-Bx*Mz; - Dz=Bx*My-By*Mx; - Cx=Ay*Mz-Az*My; - Cy=Az*Mx-Ax*Mz; - Cz=Ax*My-Ay*Mx; - Mx=(x4+x3-x2-x1)/2; - My=(y4+y3-y2-y1)/2; - Mz=(z4+z3-z2-z1)/2; - Ax=(x2-x1); - Ay=(y2-y1); - Az=(z2-z1); - Bx=(x4-x3); - By=(y4-y3); - Bz=(z4-z3);""" - -twist = simtk.openmm.CustomCompoundBondForce(4,force_expression) - -with open('currentTwist0.txt', 'r') as currentTwist0: - twist_0 = float(currentTwist0.read()) - -ix=np.array(dna.atoms[dna.atoms['name']=='S'].index) -pairs=np.array([ix[:len(ix)//2],ix[len(ix)//2:][::-1]]).T -#selected_pairs=pairs[[0,-1]]#pairs[::2] -selected_pairs=pairs[::1] -for a, b in zip(selected_pairs[:-1],selected_pairs[1:]): - #print([a[0],a[1],b[0],b[1]]) - twist.addBond([int(a[0]),int(a[1]),int(b[0]),int(b[1])]) -twist.setForceGroup(4) - -twist_bias=simtk.openmm.CustomCVForce('bias* (1 - cos(twist - twist_0))') -twist_bias.addGlobalParameter('bias',1000000) -twist_bias.addGlobalParameter('twist_0',twist_0) -twist_bias.addCollectiveVariable('twist',twist) -twist_bias.setForceGroup(5) - -extra_bond=simtk.openmm.HarmonicBondForce() -for pair in pairs[[0,-1]]: - d=((dna.atoms.iloc[pair[1]][['x','y','z']]-dna.atoms.iloc[pair[0]][['x','y','z']])**2).sum()**.5 - print(pair[0],pair[-1],d/10,30) - extra_bond.addBond(int(pair[0]),int(pair[-1]),d/10,30) - -print(f's = {s}') -#print(forces) -s.addForce(twist_bias) -s.addForce(extra_bond) -forces.update({'twist':twist}) -forces.update({'twist_bias':twist_bias}) - -#Initialize the simulation -temperature=300 * simtk.openmm.unit.kelvin -platform_name='OpenCL' #'Reference','CPU','CUDA', 'OpenCL' -# platform_name='Reference' -integrator = simtk.openmm.LangevinIntegrator(temperature, - 1 / simtk.openmm.unit.picosecond, - 2 * simtk.openmm.unit.femtoseconds) -platform = simtk.openmm.Platform.getPlatformByName(platform_name) -simulation = simtk.openmm.app.Simulation(top,s, integrator, platform) -simulation.context.setPositions(coord) -energy_unit=simtk.openmm.unit.kilojoule_per_mole - -trajectory = md.load(args.trajectory, top=args.protein) - -energy_data = [] -for step, frame in enumerate(trajectory): - simulation.context.setPositions(frame.xyz[0]) - #Obtain total energy - state = simulation.context.getState(getEnergy=True) - energy = state.getPotentialEnergy().value_in_unit(energy_unit) - - # Collect energies - energies = {} - - for force_name, force in forces.items(): - group = force.getForceGroup() - state = simulation.context.getState(getEnergy=True, groups=2**group) - energies[force_name] = state.getPotentialEnergy().value_in_unit(energy_unit) - - energy_data.append({"TotalEnergy": energy, **energies}) - -energy_df = pd.DataFrame(energy_data) -showAll = {"TotalEnergy": energy, **energies} - -# write energy_df into info.dat -with open(outFile, "w") as out: - line = " ".join(["{0:<8s}".format(i) for i in ["Steps"] + list(showAll.keys())]) - print(line) - out.write(line+"\n") - - for step, e in enumerate(energy_data): - line = " ".join([f"{step:<8}"] + ["{0:<8.2f}".format(i) for i in e.values()]) - print(line) - out.write(line+"\n") \ No newline at end of file diff --git a/examples/protein_DNA_analysis.py b/examples/protein_DNA_analysis.py deleted file mode 100644 index 7c3f6a4..0000000 --- a/examples/protein_DNA_analysis.py +++ /dev/null @@ -1,221 +0,0 @@ -#!/usr/bin/env python3 -import os -import argparse -import mdtraj as md -import pandas as pd -import simtk.openmm -import open3SPN2 -import openawsem -from functools import partial - -parser = argparse.ArgumentParser() -parser.add_argument("--protein", help="The name of the protein", default="./clean.pdb") -parser.add_argument("-t", "--trajectory", type=str, default="./output.dcd") -parser.add_argument("-o", "--output", type=str, default=None, help="The Name of file that show your energy.") -args = parser.parse_args() - -trajectoryPath = os.path.abspath(args.trajectory) -if args.output is None: - outFile = os.path.join(os.path.dirname(trajectoryPath), "info.dat") -else: - outFile = os.path.join(os.path.dirname(trajectoryPath), args.output) - -# fix=open3SPN2.fixPDB(args.protein) -fix=open3SPN2.fixPDB(args.protein) - -#Create a table containing both the proteins and the DNA -complex_table=open3SPN2.pdb2table(fix) - -#Generate a coarse-grained model of the Protein molecules -protein_atoms=openawsem.Protein.CoarseGrain(complex_table) - -#Create the merged system -pdb=simtk.openmm.app.PDBFile(args.protein) -top=pdb.topology -coord=pdb.positions -forcefield=simtk.openmm.app.ForceField(openawsem.xml,open3SPN2.xml) -s=forcefield.createSystem(top) - -#Create the DNA and Protein Objects -dna=open3SPN2.DNA.fromCoarsePDB(args.protein) -with open('protein.seq') as ps: - protein_seq=ps.readlines()[0] -protein=openawsem.Protein.fromCoarsePDB(args.protein, - sequence=protein_seq) -dna.periodic=False -protein.periodic=False - -#Initialize the force dictionary -forces={} -for i in range(s.getNumForces()): - force = s.getForce(i) - force_name="CMMotionRemover" - -#Add 3SPN2 forces -for force_name in open3SPN2.forces: - # print(force_name) - force = open3SPN2.forces[force_name](dna) - if force_name in ['BasePair','CrossStacking']: - force.addForce(s) - else: - s.addForce(force) - forces.update({force_name:force}) - -#Add AWSEM forces -ft=openawsem.functionTerms -openAWSEMforces = dict(Connectivity=ft.basicTerms.con_term, - Chain=ft.basicTerms.chain_term, - Chi=ft.basicTerms.chi_term, - Excl=ft.basicTerms.excl_term, - rama=ft.basicTerms.rama_term, - rama_pro=ft.basicTerms.rama_proline_term, - contact=ft.contactTerms.contact_term, - frag = partial(ft.templateTerms.fragment_memory_term, - frag_file_list_file = "./single_frags.mem", - npy_frag_table = "./single_frags.npy", - UseSavedFragTable = False, - k_fm = 0.04184/3), - beta1 = ft.hydrogenBondTerms.beta_term_1, - beta2 = ft.hydrogenBondTerms.beta_term_2, - beta3 = ft.hydrogenBondTerms.beta_term_3, - pap1 = ft.hydrogenBondTerms.pap_term_1, - pap2 = ft.hydrogenBondTerms.pap_term_2, - qval = partial(ft.biasTerms.q_value, - reference_pdb_file = "crystal-structure.pdb") - ) -protein.setup_virtual_sites(s) - -#Add DNA-protein interaction forces -for force_name in open3SPN2.protein_dna_forces: - # print(force_name) - force = open3SPN2.protein_dna_forces[force_name](dna,protein) - s.addForce(force) - forces.update({force_name: force}) - -#Fix exclussions -for force_name in openAWSEMforces: - # print(force_name) - if force_name in ['contact']: - force = openAWSEMforces[force_name](protein, - withExclusion=False, - periodic=False) - # print(force.getNumExclusions()) - open3SPN2.addNonBondedExclusions(dna,force) - # print(force.getNumExclusions()) - elif force_name in ['Excl']: - force = openAWSEMforces[force_name](protein) - # print(force.getNumExclusions()) - open3SPN2.addNonBondedExclusions(dna,force) - # print(force.getNumExclusions()) - else: - force = openAWSEMforces[force_name](protein) - s.addForce(force) - forces.update({force_name: force}) - - -import simtk.openmm -import simtk.openmm.app -import simtk.unit -import sys -import numpy as np - -force_expression = f"""angle; - angle=theta - 2*step(dot_sign)*(theta - {np.pi}); - dot_sign=Ex*Mx+Ey*My+Ez*Mz; - theta=acos(max(-1,min(1,dot))); - dot=(Cx*Dx+Cy*Dy+Cz*Dz)/Cm/Dm; - Dm=sqrt(Dx^2+Dy^2+Dz^2)+1E-3; - Cm=sqrt(Cx^2+Cy^2+Cz^2)+1E-3; - Ex=Cy*Dz-Cz*Dy; - Ey=Cz*Dx-Cx*Dz; - Ez=Cx*Dy-Cy*Dx; - Dx=By*Mz-Bz*My; - Dy=Bz*Mx-Bx*Mz; - Dz=Bx*My-By*Mx; - Cx=Ay*Mz-Az*My; - Cy=Az*Mx-Ax*Mz; - Cz=Ax*My-Ay*Mx; - Mx=(x4+x3-x2-x1)/2; - My=(y4+y3-y2-y1)/2; - Mz=(z4+z3-z2-z1)/2; - Ax=(x2-x1); - Ay=(y2-y1); - Az=(z2-z1); - Bx=(x4-x3); - By=(y4-y3); - Bz=(z4-z3);""" - -twist = simtk.openmm.CustomCompoundBondForce(4,force_expression) - -ix=np.array(dna.atoms[dna.atoms['name']=='S'].index) -pairs=np.array([ix[:len(ix)//2],ix[len(ix)//2:][::-1]]).T -#selected_pairs=pairs[[0,-1]]#pairs[::2] -selected_pairs=pairs[::1] -for a, b in zip(selected_pairs[:-1],selected_pairs[1:]): - #print([a[0],a[1],b[0],b[1]]) - twist.addBond([int(a[0]),int(a[1]),int(b[0]),int(b[1])]) -twist.setForceGroup(4) - -twist_bias=simtk.openmm.CustomCVForce('bias* (1 - cos(twist - twist_0))') -twist_bias.addGlobalParameter('bias',1000000) -twist_bias.addGlobalParameter('twist_0',0) -twist_bias.addCollectiveVariable('twist',twist) -twist_bias.setForceGroup(5) - -extra_bond=simtk.openmm.HarmonicBondForce() -for pair in pairs[[0,-1]]: - d=((dna.atoms.iloc[pair[1]][['x','y','z']]-dna.atoms.iloc[pair[0]][['x','y','z']])**2).sum()**.5 - print(pair[0],pair[-1],d/10,30) - extra_bond.addBond(int(pair[0]),int(pair[-1]),d/10,30) - -print(f's = {s}') -#print(forces) -s.addForce(twist_bias) -s.addForce(extra_bond) -forces.update({'twist':twist}) -forces.update({'twist_bias':twist_bias}) - -#Initialize the simulation -temperature=300 * simtk.openmm.unit.kelvin -platform_name='OpenCL' #'Reference','CPU','CUDA', 'OpenCL' -# platform_name='Reference' -integrator = simtk.openmm.LangevinIntegrator(temperature, - 1 / simtk.openmm.unit.picosecond, - 2 * simtk.openmm.unit.femtoseconds) -platform = simtk.openmm.Platform.getPlatformByName(platform_name) -simulation = simtk.openmm.app.Simulation(top,s, integrator, platform) -simulation.context.setPositions(coord) -energy_unit=simtk.openmm.unit.kilojoule_per_mole - -trajectory = md.load(args.trajectory, top=args.protein) - -energy_data = [] -for step, frame in enumerate(trajectory): - simulation.context.setPositions(frame.xyz[0]) - #Obtain total energy - state = simulation.context.getState(getEnergy=True) - energy = state.getPotentialEnergy().value_in_unit(energy_unit) - - # Collect energies - energies = {} - - for force_name, force in forces.items(): - group = force.getForceGroup() - state = simulation.context.getState(getEnergy=True, groups=2**group) - energies[force_name] = state.getPotentialEnergy().value_in_unit(energy_unit) - - energy_data.append({"TotalEnergy": energy, **energies}) - -energy_df = pd.DataFrame(energy_data) -showAll = {"TotalEnergy": energy, **energies} - -# write energy_df into info.dat -with open(outFile, "w") as out: - line = " ".join(["{0:<8s}".format(i) for i in ["Steps"] + list(showAll.keys())]) - print(line) - out.write(line+"\n") - - for step, e in enumerate(energy_data): - line = " ".join([f"{step:<8}"] + ["{0:<8.2f}".format(i) for i in e.values()]) - print(line) - out.write(line+"\n") diff --git a/open3SPN2/scripts/forces_setup.py b/open3SPN2/scripts/forces_setup.py index f166db3..6723edd 100644 --- a/open3SPN2/scripts/forces_setup.py +++ b/open3SPN2/scripts/forces_setup.py @@ -7,13 +7,13 @@ from openawsem.helperFunctions.myFunctions import * #Location of the AWSEM information folder, including fragment memories -AWSEM_folder = "/home/sl206/Calcs/NFkB_DNA_Cuts/tests/frags_lib/1le5half" +AWSEM_folder = "/path/to/awsem/directory/for/protein/part" #File of fragment memory to be used -fragment = "single_frags.mem" +fragment = f"single_frags.mem" #Native (or other reference) file -reference = "1le5half.pdb" +reference = f"{AWSEM_folder}/crystal_structure-openmmawsem.pdb" def set_up_forces(s,protein, dna, computeQ, AWSEM = AWSEM_folder, fragment = fragment): # apply forces @@ -41,11 +41,14 @@ def set_up_forces(s,protein, dna, computeQ, AWSEM = AWSEM_folder, fragment = fra Excl=openawsem.functionTerms.basicTerms.excl_term, rama=openawsem.functionTerms.basicTerms.rama_term, rama_pro=openawsem.functionTerms.basicTerms.rama_proline_term, + rama_ssweight = partial(openawsem.functionTerms.basicTerms.rama_ssweight_term, + k_rama_ssweight=2*8.368, + ssweight_file=f"{frags_dir}/ssweight"), contact=openawsem.functionTerms.contactTerms.contact_term, frag = partial(openawsem.functionTerms.templateTerms.fragment_memory_term, frag_file_list_file=f"{frags_dir}/{fragment}", UseSavedFragTable=False, - k_fm=0.04184/3), + k_fm=0.04184), beta1 = openawsem.functionTerms.hydrogenBondTerms.beta_term_1, beta2 = openawsem.functionTerms.hydrogenBondTerms.beta_term_2, beta3 = openawsem.functionTerms.hydrogenBondTerms.beta_term_3, diff --git a/open3SPN2/scripts/protein_DNA_energy.py b/open3SPN2/scripts/protein_DNA_energy.py index ffe7564..fa5a253 100644 --- a/open3SPN2/scripts/protein_DNA_energy.py +++ b/open3SPN2/scripts/protein_DNA_energy.py @@ -40,6 +40,7 @@ def printEnergy(simulation, forces): energy_unit=openmm.unit.kilocalorie_per_mole state = simulation.context.getState(getEnergy=True) energy = state.getPotentialEnergy().value_in_unit(energy_unit) + print('Caution! The energy terms with identical energy values are in the same forceGroup!') print('TotalEnergy',round(energy,6),energy_unit.get_symbol()) # #Detailed energy @@ -65,6 +66,7 @@ def writeEnergy(simulation, forces, output): energy = state.getPotentialEnergy().value_in_unit(energy_unit) print('TotalEnergy',round(energy,6),energy_unit.get_symbol()) with open(output, 'a') as f: + f.write('Caution! The energy terms with identical energy values are in the same forceGroup!') f.write(f'TotalEnergy {round(energy,6)} {energy_unit.get_symbol()}') f.write('\n') @@ -90,6 +92,14 @@ def savePDB(toPath, simulation, PDBfile_name): def run(args): proteinDNA = args.proteinDNA + pwd = os.getcwd() + toPath = os.path.abspath(args.to) + forceSetupFile = args.forces + + if args.to != "./": + # os.system(f"mkdir -p {args.to}") + os.makedirs(toPath, exist_ok=True) + os.system(f"cp {forceSetupFile} {toPath}/{forceSetupFile}") #Create the merged system pdb=openmm.app.PDBFile(f'{proteinDNA}.pdb') @@ -111,7 +121,6 @@ def run(args): print(s.getForces()) - forceSetupFile = args.forces #forces={} print(f"using force setup file from {forceSetupFile}") @@ -125,7 +134,7 @@ def run(args): temperature=args.tempStart * openmm.unit.kelvin Tstart = args.tempStart - output = args.output + output = f"{toPath}/{args.output}" platform_name=args.Platform #'Reference','CPU','CUDA', 'OpenCL' integrator = openmm.LangevinIntegrator(temperature, 1 / openmm.unit.picosecond, 2 * openmm.unit.femtoseconds) @@ -141,7 +150,6 @@ def run(args): #reporter_frequency = 1000 #append = False - toPath = "." #print("reporter_frequency", reporter_frequency) #pdb_reporter=openmm.app.PDBReporter(os.path.join(toPath, "movie.pdb"), reporter_frequency) #dcd_reporter=openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), reporter_frequency, append=False) @@ -206,6 +214,7 @@ def main(): run simulations") parser.add_argument("proteinDNA", help="The name of the proteinDNA system") + parser.add_argument("--to", default="./", help="location of minimization output file") parser.add_argument("--tempStart", type=float, default=300, help="Starting temperature") #parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory (single or std)") #temporary placeholder #parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary diff --git a/open3SPN2/scripts/protein_DNA_run.py b/open3SPN2/scripts/protein_DNA_run.py index 8892154..3891985 100644 --- a/open3SPN2/scripts/protein_DNA_run.py +++ b/open3SPN2/scripts/protein_DNA_run.py @@ -25,6 +25,7 @@ def printEnergy(simulation, forces): energy_unit=openmm.unit.kilocalorie_per_mole state = simulation.context.getState(getEnergy=True) energy = state.getPotentialEnergy().value_in_unit(energy_unit) + print('Caution! The energy terms with identical energy values are in the same forceGroup!') print('TotalEnergy',round(energy,6),energy_unit.get_symbol()) # #Detailed energy @@ -58,10 +59,12 @@ def run(args): pwd = os.getcwd() toPath = os.path.abspath(args.to) + forceSetupFile = args.forces if args.to != "./": # os.system(f"mkdir -p {args.to}") os.makedirs(toPath, exist_ok=True) + os.system(f"cp {forceSetupFile} {toPath}/{forceSetupFile}") checkPointPath = None if args.fromCheckPoint is None else os.path.abspath(args.fromCheckPoint) @@ -84,7 +87,6 @@ def run(args): #Don't activate this below. Appears not to apply if you have Protein. #s=open3SPN2.System(dna, periodicBox=None) - forceSetupFile = args.forces #forces={} print(f"using force setup file from {forceSetupFile}") @@ -193,7 +195,7 @@ def main(): #parser.add_argument("-c", "--chain", type=str, default="-1") parser.add_argument("-t", "--thread", type=int, default=-1, help="default is using all that is available") parser.add_argument("-p", "--platform", type=str, default="OpenCL") - parser.add_argument("-s", "--steps", type=float, default=10000, help="step size, default 10000") + parser.add_argument("-s", "--steps", type=float, default=10000000, help="step size, default 10,000,000") parser.add_argument("--tempStart", type=float, default=300, help="Starting temperature") parser.add_argument("--tempEnd", type=float, default=300, help="Ending temperature") parser.add_argument("--fromCheckPoint", type=str, default=None, help="The checkpoint file you want to start from") From 3444161d59c2526ee129465b2391891b9a00893b Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Thu, 22 May 2025 19:10:55 -0500 Subject: [PATCH 20/50] move old scripts into subdirectory --- examples/old_scripts/DNA_analysis.py | 224 +++++++++++++++++ .../old_scripts/DNA_analysis_PU1_AMHGo.py | 228 ++++++++++++++++++ examples/old_scripts/protein_DNA_analysis.py | 221 +++++++++++++++++ 3 files changed, 673 insertions(+) create mode 100644 examples/old_scripts/DNA_analysis.py create mode 100644 examples/old_scripts/DNA_analysis_PU1_AMHGo.py create mode 100644 examples/old_scripts/protein_DNA_analysis.py diff --git a/examples/old_scripts/DNA_analysis.py b/examples/old_scripts/DNA_analysis.py new file mode 100644 index 0000000..3f95d1a --- /dev/null +++ b/examples/old_scripts/DNA_analysis.py @@ -0,0 +1,224 @@ +#!/usr/bin/env python3 +import os +import argparse +import mdtraj as md +import pandas as pd +import simtk.openmm +import open3SPN2 +import openawsem +from functools import partial + +parser = argparse.ArgumentParser() +parser.add_argument("--protein", help="The name of the protein", default="./clean.pdb") +parser.add_argument("-t", "--trajectory", type=str, default="./output.dcd") +parser.add_argument("-o", "--output", type=str, default=None, help="The Name of file that show your energy.") +args = parser.parse_args() + +trajectoryPath = os.path.abspath(args.trajectory) +if args.output is None: + outFile = os.path.join(os.path.dirname(trajectoryPath), "info.dat") +else: + outFile = os.path.join(os.path.dirname(trajectoryPath), args.output) + +# fix=open3SPN2.fixPDB(args.protein) +fix=open3SPN2.fixPDB(args.protein) + +#Create a table containing both the proteins and the DNA +complex_table=open3SPN2.pdb2table(fix) + +#Generate a coarse-grained model of the Protein molecules +#protein_atoms=openawsem.Protein.CoarseGrain(complex_table) + +#Create the merged system +pdb=simtk.openmm.app.PDBFile(args.protein) +top=pdb.topology +coord=pdb.positions +forcefield=simtk.openmm.app.ForceField(openawsem.xml,open3SPN2.xml) +s=forcefield.createSystem(top) + +#Create the DNA and Protein Objects +dna=open3SPN2.DNA.fromCoarsePDB(args.protein) +''' +with open('protein.seq') as ps: + protein_seq=ps.readlines()[0] +protein=openawsem.Protein.fromCoarsePDB(args.protein, + sequence=protein_seq) +dna.periodic=False +protein.periodic=False +''' + +#Initialize the force dictionary +forces={} +for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + +#Add 3SPN2 forces +for force_name in open3SPN2.forces: + # print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + +#Add AWSEM forces +''' +ft=openawsem.functionTerms +openAWSEMforces = dict(Connectivity=ft.basicTerms.con_term, + Chain=ft.basicTerms.chain_term, + Chi=ft.basicTerms.chi_term, + Excl=ft.basicTerms.excl_term, + rama=ft.basicTerms.rama_term, + rama_pro=ft.basicTerms.rama_proline_term, + contact=ft.contactTerms.contact_term, + frag = partial(ft.templateTerms.fragment_memory_term, + frag_file_list_file = "./single_frags.mem", + npy_frag_table = "./single_frags.npy", + UseSavedFragTable = False, + k_fm = 0.04184/3), + beta1 = ft.hydrogenBondTerms.beta_term_1, + beta2 = ft.hydrogenBondTerms.beta_term_2, + beta3 = ft.hydrogenBondTerms.beta_term_3, + pap1 = ft.hydrogenBondTerms.pap_term_1, + pap2 = ft.hydrogenBondTerms.pap_term_2, + qval = partial(ft.biasTerms.q_value, + reference_pdb_file = "crystal-structure.pdb") + ) +protein.setup_virtual_sites(s) + +#Add DNA-protein interaction forces +for force_name in open3SPN2.protein_dna_forces: + # print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + +#Fix exclussions +for force_name in openAWSEMforces: + # print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, + withExclusion=False, + periodic=False) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) +''' + +import simtk.openmm +import simtk.openmm.app +import simtk.unit +import sys +import numpy as np + +force_expression = f"""angle; + angle=theta - 2*step(dot_sign)*(theta - {np.pi}); + dot_sign=Ex*Mx+Ey*My+Ez*Mz; + theta=acos(max(-1,min(1,dot))); + dot=(Cx*Dx+Cy*Dy+Cz*Dz)/Cm/Dm; + Dm=sqrt(Dx^2+Dy^2+Dz^2)+1E-3; + Cm=sqrt(Cx^2+Cy^2+Cz^2)+1E-3; + Ex=Cy*Dz-Cz*Dy; + Ey=Cz*Dx-Cx*Dz; + Ez=Cx*Dy-Cy*Dx; + Dx=By*Mz-Bz*My; + Dy=Bz*Mx-Bx*Mz; + Dz=Bx*My-By*Mx; + Cx=Ay*Mz-Az*My; + Cy=Az*Mx-Ax*Mz; + Cz=Ax*My-Ay*Mx; + Mx=(x4+x3-x2-x1)/2; + My=(y4+y3-y2-y1)/2; + Mz=(z4+z3-z2-z1)/2; + Ax=(x2-x1); + Ay=(y2-y1); + Az=(z2-z1); + Bx=(x4-x3); + By=(y4-y3); + Bz=(z4-z3);""" + +twist = simtk.openmm.CustomCompoundBondForce(4,force_expression) + +ix=np.array(dna.atoms[dna.atoms['name']=='S'].index) +pairs=np.array([ix[:len(ix)//2],ix[len(ix)//2:][::-1]]).T +#selected_pairs=pairs[[0,-1]]#pairs[::2] +selected_pairs=pairs[::1] +for a, b in zip(selected_pairs[:-1],selected_pairs[1:]): + #print([a[0],a[1],b[0],b[1]]) + twist.addBond([int(a[0]),int(a[1]),int(b[0]),int(b[1])]) +twist.setForceGroup(4) + +twist_bias=simtk.openmm.CustomCVForce('bias* (1 - cos(twist - twist_0))') +twist_bias.addGlobalParameter('bias',1000000) +twist_bias.addGlobalParameter('twist_0',0) +twist_bias.addCollectiveVariable('twist',twist) +twist_bias.setForceGroup(5) + +extra_bond=simtk.openmm.HarmonicBondForce() +for pair in pairs[[0,-1]]: + d=((dna.atoms.iloc[pair[1]][['x','y','z']]-dna.atoms.iloc[pair[0]][['x','y','z']])**2).sum()**.5 + print(pair[0],pair[-1],d/10,30) + extra_bond.addBond(int(pair[0]),int(pair[-1]),d/10,30) + +print(f's = {s}') +#print(forces) +s.addForce(twist_bias) +s.addForce(extra_bond) +forces.update({'twist':twist}) +forces.update({'twist_bias':twist_bias}) + +#Initialize the simulation +temperature=300 * simtk.openmm.unit.kelvin +platform_name='OpenCL' #'Reference','CPU','CUDA', 'OpenCL' +# platform_name='Reference' +integrator = simtk.openmm.LangevinIntegrator(temperature, + 1 / simtk.openmm.unit.picosecond, + 2 * simtk.openmm.unit.femtoseconds) +platform = simtk.openmm.Platform.getPlatformByName(platform_name) +simulation = simtk.openmm.app.Simulation(top,s, integrator, platform) +simulation.context.setPositions(coord) +energy_unit=simtk.openmm.unit.kilojoule_per_mole + +trajectory = md.load(args.trajectory, top=args.protein) + +energy_data = [] +for step, frame in enumerate(trajectory): + simulation.context.setPositions(frame.xyz[0]) + #Obtain total energy + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + + # Collect energies + energies = {} + + for force_name, force in forces.items(): + group = force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] = state.getPotentialEnergy().value_in_unit(energy_unit) + + energy_data.append({"TotalEnergy": energy, **energies}) + +energy_df = pd.DataFrame(energy_data) +showAll = {"TotalEnergy": energy, **energies} + +# write energy_df into info.dat +with open(outFile, "w") as out: + line = " ".join(["{0:<8s}".format(i) for i in ["Steps"] + list(showAll.keys())]) + print(line) + out.write(line+"\n") + + for step, e in enumerate(energy_data): + line = " ".join([f"{step:<8}"] + ["{0:<8.2f}".format(i) for i in e.values()]) + print(line) + out.write(line+"\n") diff --git a/examples/old_scripts/DNA_analysis_PU1_AMHGo.py b/examples/old_scripts/DNA_analysis_PU1_AMHGo.py new file mode 100644 index 0000000..ce6d0ac --- /dev/null +++ b/examples/old_scripts/DNA_analysis_PU1_AMHGo.py @@ -0,0 +1,228 @@ +#!/usr/bin/env python3 +import os +import argparse +import mdtraj as md +import pandas as pd +import simtk.openmm +import open3SPN2 +import openawsem +from functools import partial + +parser = argparse.ArgumentParser() +parser.add_argument("--protein", help="The name of the protein", default="./clean.pdb") +parser.add_argument("-t", "--trajectory", type=str, default="./output.dcd") +parser.add_argument("-o", "--output", type=str, default=None, help="The Name of file that show your energy.") +args = parser.parse_args() + +trajectoryPath = os.path.abspath(args.trajectory) +if args.output is None: + outFile = os.path.join(os.path.dirname(trajectoryPath), "info.dat") +else: + outFile = os.path.join(os.path.dirname(trajectoryPath), args.output) + +# fix=open3SPN2.fixPDB(args.protein) +fix=open3SPN2.fixPDB(args.protein) + +#Create a table containing both the proteins and the DNA +complex_table=open3SPN2.pdb2table(fix) + +#Generate a coarse-grained model of the Protein molecules +protein_atoms=openawsem.Protein.CoarseGrain(complex_table) + +#Create the merged system +pdb=simtk.openmm.app.PDBFile(args.protein) +top=pdb.topology +coord=pdb.positions +forcefield=simtk.openmm.app.ForceField(openawsem.xml,open3SPN2.xml) +s=forcefield.createSystem(top) + +#Create the DNA and Protein Objects +dna=open3SPN2.DNA.fromCoarsePDB(args.protein) +with open('protein.seq') as ps: + protein_seq=ps.readlines()[0] +protein=openawsem.Protein.fromCoarsePDB(args.protein, + sequence=protein_seq) +dna.periodic=False +protein.periodic=False + +#Initialize the force dictionary +forces={} +for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + +#Add 3SPN2 forces +for force_name in open3SPN2.forces: + # print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + +#Add AWSEM forces +ft=openawsem.functionTerms +openAWSEMforces = dict(Connectivity=ft.basicTerms.con_term, + Chain=ft.basicTerms.chain_term, + Chi=ft.basicTerms.chi_term, + Excl=ft.basicTerms.excl_term, + rama=ft.basicTerms.rama_term, + rama_pro=ft.basicTerms.rama_proline_term, + contact=ft.contactTerms.contact_term, + frag = partial(ft.templateTerms.fragment_memory_term, + frag_file_list_file = "./single_frags.mem", + npy_frag_table = "./single_frags.npy", + UseSavedFragTable = False, + k_fm = 0.04184/3), + beta1 = ft.hydrogenBondTerms.beta_term_1, + beta2 = ft.hydrogenBondTerms.beta_term_2, + beta3 = ft.hydrogenBondTerms.beta_term_3, + pap1 = ft.hydrogenBondTerms.pap_term_1, + pap2 = ft.hydrogenBondTerms.pap_term_2, + amhgo = partial(openawsem.functionTerms.templateTerms.additive_amhgo_term, + pdb_file = "clean.pdb", + chain_name="E" + ), + qval = partial(ft.biasTerms.q_value, + reference_pdb_file = "crystal-structure.pdb") + ) +protein.setup_virtual_sites(s) + +#Add DNA-protein interaction forces +for force_name in open3SPN2.protein_dna_forces: + # print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + +#Fix exclussions +for force_name in openAWSEMforces: + # print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, + withExclusion=False, + periodic=False) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + + +import simtk.openmm +import simtk.openmm.app +import simtk.unit +import sys +import numpy as np + +force_expression = f"""angle; + angle=theta - 2*step(dot_sign)*(theta - {np.pi}); + dot_sign=Ex*Mx+Ey*My+Ez*Mz; + theta=acos(max(-1,min(1,dot))); + dot=(Cx*Dx+Cy*Dy+Cz*Dz)/Cm/Dm; + Dm=sqrt(Dx^2+Dy^2+Dz^2)+1E-3; + Cm=sqrt(Cx^2+Cy^2+Cz^2)+1E-3; + Ex=Cy*Dz-Cz*Dy; + Ey=Cz*Dx-Cx*Dz; + Ez=Cx*Dy-Cy*Dx; + Dx=By*Mz-Bz*My; + Dy=Bz*Mx-Bx*Mz; + Dz=Bx*My-By*Mx; + Cx=Ay*Mz-Az*My; + Cy=Az*Mx-Ax*Mz; + Cz=Ax*My-Ay*Mx; + Mx=(x4+x3-x2-x1)/2; + My=(y4+y3-y2-y1)/2; + Mz=(z4+z3-z2-z1)/2; + Ax=(x2-x1); + Ay=(y2-y1); + Az=(z2-z1); + Bx=(x4-x3); + By=(y4-y3); + Bz=(z4-z3);""" + +twist = simtk.openmm.CustomCompoundBondForce(4,force_expression) + +with open('currentTwist0.txt', 'r') as currentTwist0: + twist_0 = float(currentTwist0.read()) + +ix=np.array(dna.atoms[dna.atoms['name']=='S'].index) +pairs=np.array([ix[:len(ix)//2],ix[len(ix)//2:][::-1]]).T +#selected_pairs=pairs[[0,-1]]#pairs[::2] +selected_pairs=pairs[::1] +for a, b in zip(selected_pairs[:-1],selected_pairs[1:]): + #print([a[0],a[1],b[0],b[1]]) + twist.addBond([int(a[0]),int(a[1]),int(b[0]),int(b[1])]) +twist.setForceGroup(4) + +twist_bias=simtk.openmm.CustomCVForce('bias* (1 - cos(twist - twist_0))') +twist_bias.addGlobalParameter('bias',1000000) +twist_bias.addGlobalParameter('twist_0',twist_0) +twist_bias.addCollectiveVariable('twist',twist) +twist_bias.setForceGroup(5) + +extra_bond=simtk.openmm.HarmonicBondForce() +for pair in pairs[[0,-1]]: + d=((dna.atoms.iloc[pair[1]][['x','y','z']]-dna.atoms.iloc[pair[0]][['x','y','z']])**2).sum()**.5 + print(pair[0],pair[-1],d/10,30) + extra_bond.addBond(int(pair[0]),int(pair[-1]),d/10,30) + +print(f's = {s}') +#print(forces) +s.addForce(twist_bias) +s.addForce(extra_bond) +forces.update({'twist':twist}) +forces.update({'twist_bias':twist_bias}) + +#Initialize the simulation +temperature=300 * simtk.openmm.unit.kelvin +platform_name='OpenCL' #'Reference','CPU','CUDA', 'OpenCL' +# platform_name='Reference' +integrator = simtk.openmm.LangevinIntegrator(temperature, + 1 / simtk.openmm.unit.picosecond, + 2 * simtk.openmm.unit.femtoseconds) +platform = simtk.openmm.Platform.getPlatformByName(platform_name) +simulation = simtk.openmm.app.Simulation(top,s, integrator, platform) +simulation.context.setPositions(coord) +energy_unit=simtk.openmm.unit.kilojoule_per_mole + +trajectory = md.load(args.trajectory, top=args.protein) + +energy_data = [] +for step, frame in enumerate(trajectory): + simulation.context.setPositions(frame.xyz[0]) + #Obtain total energy + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + + # Collect energies + energies = {} + + for force_name, force in forces.items(): + group = force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] = state.getPotentialEnergy().value_in_unit(energy_unit) + + energy_data.append({"TotalEnergy": energy, **energies}) + +energy_df = pd.DataFrame(energy_data) +showAll = {"TotalEnergy": energy, **energies} + +# write energy_df into info.dat +with open(outFile, "w") as out: + line = " ".join(["{0:<8s}".format(i) for i in ["Steps"] + list(showAll.keys())]) + print(line) + out.write(line+"\n") + + for step, e in enumerate(energy_data): + line = " ".join([f"{step:<8}"] + ["{0:<8.2f}".format(i) for i in e.values()]) + print(line) + out.write(line+"\n") \ No newline at end of file diff --git a/examples/old_scripts/protein_DNA_analysis.py b/examples/old_scripts/protein_DNA_analysis.py new file mode 100644 index 0000000..7c3f6a4 --- /dev/null +++ b/examples/old_scripts/protein_DNA_analysis.py @@ -0,0 +1,221 @@ +#!/usr/bin/env python3 +import os +import argparse +import mdtraj as md +import pandas as pd +import simtk.openmm +import open3SPN2 +import openawsem +from functools import partial + +parser = argparse.ArgumentParser() +parser.add_argument("--protein", help="The name of the protein", default="./clean.pdb") +parser.add_argument("-t", "--trajectory", type=str, default="./output.dcd") +parser.add_argument("-o", "--output", type=str, default=None, help="The Name of file that show your energy.") +args = parser.parse_args() + +trajectoryPath = os.path.abspath(args.trajectory) +if args.output is None: + outFile = os.path.join(os.path.dirname(trajectoryPath), "info.dat") +else: + outFile = os.path.join(os.path.dirname(trajectoryPath), args.output) + +# fix=open3SPN2.fixPDB(args.protein) +fix=open3SPN2.fixPDB(args.protein) + +#Create a table containing both the proteins and the DNA +complex_table=open3SPN2.pdb2table(fix) + +#Generate a coarse-grained model of the Protein molecules +protein_atoms=openawsem.Protein.CoarseGrain(complex_table) + +#Create the merged system +pdb=simtk.openmm.app.PDBFile(args.protein) +top=pdb.topology +coord=pdb.positions +forcefield=simtk.openmm.app.ForceField(openawsem.xml,open3SPN2.xml) +s=forcefield.createSystem(top) + +#Create the DNA and Protein Objects +dna=open3SPN2.DNA.fromCoarsePDB(args.protein) +with open('protein.seq') as ps: + protein_seq=ps.readlines()[0] +protein=openawsem.Protein.fromCoarsePDB(args.protein, + sequence=protein_seq) +dna.periodic=False +protein.periodic=False + +#Initialize the force dictionary +forces={} +for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + +#Add 3SPN2 forces +for force_name in open3SPN2.forces: + # print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + +#Add AWSEM forces +ft=openawsem.functionTerms +openAWSEMforces = dict(Connectivity=ft.basicTerms.con_term, + Chain=ft.basicTerms.chain_term, + Chi=ft.basicTerms.chi_term, + Excl=ft.basicTerms.excl_term, + rama=ft.basicTerms.rama_term, + rama_pro=ft.basicTerms.rama_proline_term, + contact=ft.contactTerms.contact_term, + frag = partial(ft.templateTerms.fragment_memory_term, + frag_file_list_file = "./single_frags.mem", + npy_frag_table = "./single_frags.npy", + UseSavedFragTable = False, + k_fm = 0.04184/3), + beta1 = ft.hydrogenBondTerms.beta_term_1, + beta2 = ft.hydrogenBondTerms.beta_term_2, + beta3 = ft.hydrogenBondTerms.beta_term_3, + pap1 = ft.hydrogenBondTerms.pap_term_1, + pap2 = ft.hydrogenBondTerms.pap_term_2, + qval = partial(ft.biasTerms.q_value, + reference_pdb_file = "crystal-structure.pdb") + ) +protein.setup_virtual_sites(s) + +#Add DNA-protein interaction forces +for force_name in open3SPN2.protein_dna_forces: + # print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + +#Fix exclussions +for force_name in openAWSEMforces: + # print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, + withExclusion=False, + periodic=False) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + + +import simtk.openmm +import simtk.openmm.app +import simtk.unit +import sys +import numpy as np + +force_expression = f"""angle; + angle=theta - 2*step(dot_sign)*(theta - {np.pi}); + dot_sign=Ex*Mx+Ey*My+Ez*Mz; + theta=acos(max(-1,min(1,dot))); + dot=(Cx*Dx+Cy*Dy+Cz*Dz)/Cm/Dm; + Dm=sqrt(Dx^2+Dy^2+Dz^2)+1E-3; + Cm=sqrt(Cx^2+Cy^2+Cz^2)+1E-3; + Ex=Cy*Dz-Cz*Dy; + Ey=Cz*Dx-Cx*Dz; + Ez=Cx*Dy-Cy*Dx; + Dx=By*Mz-Bz*My; + Dy=Bz*Mx-Bx*Mz; + Dz=Bx*My-By*Mx; + Cx=Ay*Mz-Az*My; + Cy=Az*Mx-Ax*Mz; + Cz=Ax*My-Ay*Mx; + Mx=(x4+x3-x2-x1)/2; + My=(y4+y3-y2-y1)/2; + Mz=(z4+z3-z2-z1)/2; + Ax=(x2-x1); + Ay=(y2-y1); + Az=(z2-z1); + Bx=(x4-x3); + By=(y4-y3); + Bz=(z4-z3);""" + +twist = simtk.openmm.CustomCompoundBondForce(4,force_expression) + +ix=np.array(dna.atoms[dna.atoms['name']=='S'].index) +pairs=np.array([ix[:len(ix)//2],ix[len(ix)//2:][::-1]]).T +#selected_pairs=pairs[[0,-1]]#pairs[::2] +selected_pairs=pairs[::1] +for a, b in zip(selected_pairs[:-1],selected_pairs[1:]): + #print([a[0],a[1],b[0],b[1]]) + twist.addBond([int(a[0]),int(a[1]),int(b[0]),int(b[1])]) +twist.setForceGroup(4) + +twist_bias=simtk.openmm.CustomCVForce('bias* (1 - cos(twist - twist_0))') +twist_bias.addGlobalParameter('bias',1000000) +twist_bias.addGlobalParameter('twist_0',0) +twist_bias.addCollectiveVariable('twist',twist) +twist_bias.setForceGroup(5) + +extra_bond=simtk.openmm.HarmonicBondForce() +for pair in pairs[[0,-1]]: + d=((dna.atoms.iloc[pair[1]][['x','y','z']]-dna.atoms.iloc[pair[0]][['x','y','z']])**2).sum()**.5 + print(pair[0],pair[-1],d/10,30) + extra_bond.addBond(int(pair[0]),int(pair[-1]),d/10,30) + +print(f's = {s}') +#print(forces) +s.addForce(twist_bias) +s.addForce(extra_bond) +forces.update({'twist':twist}) +forces.update({'twist_bias':twist_bias}) + +#Initialize the simulation +temperature=300 * simtk.openmm.unit.kelvin +platform_name='OpenCL' #'Reference','CPU','CUDA', 'OpenCL' +# platform_name='Reference' +integrator = simtk.openmm.LangevinIntegrator(temperature, + 1 / simtk.openmm.unit.picosecond, + 2 * simtk.openmm.unit.femtoseconds) +platform = simtk.openmm.Platform.getPlatformByName(platform_name) +simulation = simtk.openmm.app.Simulation(top,s, integrator, platform) +simulation.context.setPositions(coord) +energy_unit=simtk.openmm.unit.kilojoule_per_mole + +trajectory = md.load(args.trajectory, top=args.protein) + +energy_data = [] +for step, frame in enumerate(trajectory): + simulation.context.setPositions(frame.xyz[0]) + #Obtain total energy + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + + # Collect energies + energies = {} + + for force_name, force in forces.items(): + group = force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] = state.getPotentialEnergy().value_in_unit(energy_unit) + + energy_data.append({"TotalEnergy": energy, **energies}) + +energy_df = pd.DataFrame(energy_data) +showAll = {"TotalEnergy": energy, **energies} + +# write energy_df into info.dat +with open(outFile, "w") as out: + line = " ".join(["{0:<8s}".format(i) for i in ["Steps"] + list(showAll.keys())]) + print(line) + out.write(line+"\n") + + for step, e in enumerate(energy_data): + line = " ".join([f"{step:<8}"] + ["{0:<8.2f}".format(i) for i in e.values()]) + print(line) + out.write(line+"\n") From cea9edf10ab30436e4a17dba3b1ec4967addf9f0 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Sat, 31 May 2025 02:28:50 -0500 Subject: [PATCH 21/50] fix argparse input to int for steps and Frames --- open3SPN2/scripts/protein_DNA_run.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/open3SPN2/scripts/protein_DNA_run.py b/open3SPN2/scripts/protein_DNA_run.py index 3891985..e2a2a0e 100644 --- a/open3SPN2/scripts/protein_DNA_run.py +++ b/open3SPN2/scripts/protein_DNA_run.py @@ -195,7 +195,7 @@ def main(): #parser.add_argument("-c", "--chain", type=str, default="-1") parser.add_argument("-t", "--thread", type=int, default=-1, help="default is using all that is available") parser.add_argument("-p", "--platform", type=str, default="OpenCL") - parser.add_argument("-s", "--steps", type=float, default=10000000, help="step size, default 10,000,000") + parser.add_argument("-s", "--steps", type=int, default=10000000, help="step size, default 10,000,000") parser.add_argument("--tempStart", type=float, default=300, help="Starting temperature") parser.add_argument("--tempEnd", type=float, default=300, help="Ending temperature") parser.add_argument("--fromCheckPoint", type=str, default=None, help="The checkpoint file you want to start from") @@ -211,7 +211,7 @@ def main(): #parser.add_argument("--fasta", type=str, default="crystal_structure.fasta") parser.add_argument("--timeStep", type=int, default=2) #parser.add_argument("--includeLigands", action="store_true", default=False) - parser.add_argument('--Frames', default=400, help="Number of frames") + parser.add_argument('--Frames', type=int, default=400, help="Number of frames") parser.add_argument('--device',default='0') parser.add_argument("-f", "--forces", default="forces_setup.py", type=str, help="forces setup file") #parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory (single or std)") #temporary placeholder From 91a55878e24fdec7f5241802db8ad4eaa0739d32 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Tue, 17 Jun 2025 23:46:54 -0500 Subject: [PATCH 22/50] adds protein-dna bias for multiple chains --- open3SPN2/force/dna.py | 38 ++++++++++++++++++++++++++- open3SPN2/force/protein_dna.py | 48 ++++++++++++++++++++++++++++++++++ 2 files changed, 85 insertions(+), 1 deletion(-) diff --git a/open3SPN2/force/dna.py b/open3SPN2/force/dna.py index cf3b61e..03570b1 100644 --- a/open3SPN2/force/dna.py +++ b/open3SPN2/force/dna.py @@ -546,4 +546,40 @@ def defineInteraction(self): self.force.addParticle(parameters) # add neighbor exclusion - addNonBondedExclusions(self.dna, self.force, self.OpenCLPatch) \ No newline at end of file + addNonBondedExclusions(self.dna, self.force, self.OpenCLPatch) + +class constrainByPosition(DNAForce, openmm.CustomExternalForce): + def __init__(self, dna, forceGroup=3, k=1*unit.kilocalories_per_mole, + x0=10, y0=10, z0=10, appliedToResidues=-1): + """ + Apply a harmonic restraint on specified DNA atoms to keep them near (x0, y0, z0). + + Parameters: + - dna: an object containing DNA atoms, with at least a .atoms DataFrame + - forceGroup: te force group to assign + - k: force constant (energy per distance squared) + - x0, y0, z0: coordinates of the restraint center + - appliedToResidues: -1 means apply to all residues; otherwise, provide a list of residue IDs + """ + expression = "0.5 * k * ((x - x0)^2 + (y - y0)^2 + (z - z0)^2)" + super().__init__(expression) + self.addPerParticleParameter("k") + self.addPerParticleParameter("x0") + self.addPerParticleParameter("y0") + self.addPerParticleParameter("z0") + + self.setForceGroup(forceGroup) + + # Convert k to correct units + k_val = k.value_in_unit(unit.kilojoule_per_mole / unit.nanometer**2) + + atoms = dna.atoms.copy() + if appliedToResidues != -1: + atoms = atoms[atoms["resid"].isin(appliedToResidues)] + + for _, atom in atoms.iterrows(): + idx = int(atom["index"]) + self.addParticle(idx, [k_val, x0, y0, z0]) + + def defineConstraint(self): + \ No newline at end of file diff --git a/open3SPN2/force/protein_dna.py b/open3SPN2/force/protein_dna.py index d3e4f60..31cebcf 100644 --- a/open3SPN2/force/protein_dna.py +++ b/open3SPN2/force/protein_dna.py @@ -297,6 +297,54 @@ def defineInteraction(self): self.force.addBond(bondGroups) +class MultiChainProteinDNA(ProteinDNAForce): + """ Protein-DNA string potential for multiple chains (added and amended by Steven and ChatGPT from Xinyu)""" + def __init__(self, dna, protein, r0, chain_protein='AB', chain_DNA='CD', k_string_PD=10*4.184, protein_seg=False, group=[]): + self.k_string_PD = k_string_PD + self.chain_protein = chain_protein + self.chain_DNA = chain_DNA + self.r0 = r0 + self.protein_seg = protein_seg + self.group = group + super().__init__(dna, protein) + + def reset(self): + r0=self.r0 + k_string_PD=self.k_string_PD + stringForce = openmm.CustomCentroidBondForce(2, f"0.5*{k_string_PD}*(distance(g1,g2)-{r0})^2") + self.force = stringForce + print("String_PD bias on: r0, k_string = ", r0, k_string_PD) + + def defineInteraction(self): + atoms = self.dna.atoms.copy() + atoms['index'] = atoms.index + + CA_atoms = atoms[ + atoms['chainID'].isin(list(self.chain_protein)) & + (atoms['name'] == 'CA') & + atoms['resname'].isin(_proteinResidues) + ].copy() + + S_atoms = atoms[ + atoms['chainID'].isin(list(self.chain_DNA)) & + (atoms['name'] == 'S') & + atoms['resname'].isin(_dnaResidues) + ].copy() + + if CA_atoms.empty or S_atoms.empty: + raise ValueError("No CA or S atoms found in the specified chains.") + + CA_index = [int(atom.index) for atom in CA_atoms.itertuples()] + if self.protein_seg: + self.force.addGroup([CA_index[x] for x in self.group]) + else: + self.force.addGroup(CA_index) + + self.force.addGroup([int(atom.index) for atom in S_atoms.itertuples()]) + self.force.addBond([0, 1]) + + print("Protein group:", self.force.getGroupParameters(0)) + print("DNA group:", self.force.getGroupParameters(1)) class String_length_ProteinDNA(ProteinDNAForce): """ Protein-DNA string potential (Xinyu)""" From 9bb7c55cb9af6a4a66a1cb4cd7ab787fdaefffe3 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Wed, 18 Jun 2025 00:10:32 -0500 Subject: [PATCH 23/50] Adds DNA position constraint; not complete and placeholder code added --- open3SPN2/force/dna.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/open3SPN2/force/dna.py b/open3SPN2/force/dna.py index 03570b1..2a8496b 100644 --- a/open3SPN2/force/dna.py +++ b/open3SPN2/force/dna.py @@ -549,6 +549,7 @@ def defineInteraction(self): addNonBondedExclusions(self.dna, self.force, self.OpenCLPatch) class constrainByPosition(DNAForce, openmm.CustomExternalForce): + #In the process of implementation def __init__(self, dna, forceGroup=3, k=1*unit.kilocalories_per_mole, x0=10, y0=10, z0=10, appliedToResidues=-1): """ @@ -582,4 +583,4 @@ def __init__(self, dna, forceGroup=3, k=1*unit.kilocalories_per_mole, self.addParticle(idx, [k_val, x0, y0, z0]) def defineConstraint(self): - \ No newline at end of file + pass \ No newline at end of file From b3f280e139df8ab39b9e64a5408c68a2e7d2520a Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Mon, 30 Jun 2025 17:04:54 -0500 Subject: [PATCH 24/50] adds protein-DNA bias distance and energy multichain --- open3SPN2/force/protein_dna.py | 54 ++++++++++++++++++++++++++++++++-- 1 file changed, 52 insertions(+), 2 deletions(-) diff --git a/open3SPN2/force/protein_dna.py b/open3SPN2/force/protein_dna.py index 31cebcf..c5ef96e 100644 --- a/open3SPN2/force/protein_dna.py +++ b/open3SPN2/force/protein_dna.py @@ -264,6 +264,7 @@ def defineInteraction(self): # self.force.addBond(int(CB_protein['index'].values[0]), int(base_DNA['index'].values[0]), [gamma_ij, r_ijN]) # print(int(CB_protein['index'].values[0]), int(base_DNA['index'].values[0]), [gamma_ij, r_ijN]) +''' Steven Luo ordering that Xinyu's protein-DNA version be deprecated but retained. class StringProteinDNA(ProteinDNAForce): """ Protein-DNA string potential (Xinyu)""" def __init__(self, dna, protein, r0, chain_protein='A', chain_DNA='B', k_string_PD=10*4.184, protein_seg=False, group=[]): @@ -296,22 +297,25 @@ def defineInteraction(self): print(self.force.getGroupParameters(1)) self.force.addBond(bondGroups) +''' class MultiChainProteinDNA(ProteinDNAForce): """ Protein-DNA string potential for multiple chains (added and amended by Steven and ChatGPT from Xinyu)""" - def __init__(self, dna, protein, r0, chain_protein='AB', chain_DNA='CD', k_string_PD=10*4.184, protein_seg=False, group=[]): + def __init__(self, dna, protein, r0, chain_protein='AB', chain_DNA='CD', k_string_PD=10*4.184, protein_seg=False, group=[], force_group=19): #forceGroup placeholder is 19. self.k_string_PD = k_string_PD self.chain_protein = chain_protein self.chain_DNA = chain_DNA self.r0 = r0 self.protein_seg = protein_seg self.group = group + self.force_group = force_group super().__init__(dna, protein) def reset(self): r0=self.r0 k_string_PD=self.k_string_PD stringForce = openmm.CustomCentroidBondForce(2, f"0.5*{k_string_PD}*(distance(g1,g2)-{r0})^2") + stringForce.setForceGroup(self.force_group) self.force = stringForce print("String_PD bias on: r0, k_string = ", r0, k_string_PD) @@ -374,4 +378,50 @@ def defineInteraction(self): print(self.force.getGroupParameters(0)) print(self.force.getGroupParameters(1)) - self.force.addBond(bondGroups) \ No newline at end of file + self.force.addBond(bondGroups) + +class Multi_length_ProteinDNA(ProteinDNAForce): + """ Protein-DNA string length for multiple chains (added and amended by Steven and ChatGPT from Xinyu)""" + def __init__(self, dna, protein, chain_protein='AB', chain_DNA='CD', protein_seg=False, group=[], force_group=4): #force group placeholder is 4 + self.force_group = force_group + self.chain_protein = chain_protein + self.chain_DNA = chain_DNA + self.protein_seg = protein_seg + self.group = group + super().__init__(dna, protein) + + def reset(self): + length = openmm.CustomCentroidBondForce(2, "distance(g1,g2)") + length.setForceGroup(self.force_group) + self.force = length + + def defineInteraction(self): + atoms = self.dna.atoms.copy() + atoms['index'] = atoms.index + + CA_atoms = atoms[ + atoms['chainID'].isin(list(self.chain_protein)) & + (atoms['name'] == 'CA') & + atoms['resname'].isin(_proteinResidues) + ].copy() + + S_atoms = atoms[ + atoms['chainID'].isin(list(self.chain_DNA)) & + (atoms['name'] == 'S') & + atoms['resname'].isin(_dnaResidues) + ].copy() + + if CA_atoms.empty or S_atoms.empty: + raise ValueError("No CA or S atoms found in the specified chains.") + + CA_index = [int(atom.index) for atom in CA_atoms.itertuples()] + if self.protein_seg: + self.force.addGroup([CA_index[x] for x in self.group]) + else: + self.force.addGroup(CA_index) + + self.force.addGroup([int(atom.index) for atom in S_atoms.itertuples()]) + self.force.addBond([0, 1]) + + print("Protein group:", self.force.getGroupParameters(0)) + print("DNA group:", self.force.getGroupParameters(1)) \ No newline at end of file From d30b14458e06f8eba536c77ba538bbbaa43b236d Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Mon, 30 Jun 2025 22:30:23 -0500 Subject: [PATCH 25/50] Got DNA position anchors compiling; will need testing --- open3SPN2/force/dna.py | 123 ++++++++++++++++++++++++++++++++++++++++- 1 file changed, 122 insertions(+), 1 deletion(-) diff --git a/open3SPN2/force/dna.py b/open3SPN2/force/dna.py index 2a8496b..5df2968 100644 --- a/open3SPN2/force/dna.py +++ b/open3SPN2/force/dna.py @@ -548,6 +548,7 @@ def defineInteraction(self): # add neighbor exclusion addNonBondedExclusions(self.dna, self.force, self.OpenCLPatch) +''' class constrainByPosition(DNAForce, openmm.CustomExternalForce): #In the process of implementation def __init__(self, dna, forceGroup=3, k=1*unit.kilocalories_per_mole, @@ -583,4 +584,124 @@ def __init__(self, dna, forceGroup=3, k=1*unit.kilocalories_per_mole, self.addParticle(idx, [k_val, x0, y0, z0]) def defineConstraint(self): - pass \ No newline at end of file + pass +''' + +class group_constraint_by_position(DNAForce): + """ + Apply a harmonic restraint on the center of mass of selected DNA atoms to keep them near (x0, y0, z0). + """ + + def __init__(self, dna, k=1*unit.kilocalorie_per_mole, + x0=10*unit.angstrom, y0=10*unit.angstrom, z0=10*unit.angstrom, + appliedToResidues=None, force_group=24, OpenCLPatch=True): + + self.force_group = force_group + self.k = k + self.x0 = x0 + self.y0 = y0 + self.z0 = z0 + self.appliedToResidues = appliedToResidues + + # Call the superclass initializer + super().__init__(dna, OpenCLPatch=OpenCLPatch) + + def reset(self): + # Convert parameters + k_constraint = self.k.value_in_unit(unit.kilojoule_per_mole) + x0 = self.x0.value_in_unit(unit.nanometer) + y0 = self.y0.value_in_unit(unit.nanometer) + z0 = self.z0.value_in_unit(unit.nanometer) + + # Define mass-weighted sum forces + sum_x = openmm.CustomExternalForce("mass * x") + sum_y = openmm.CustomExternalForce("mass * y") + sum_z = openmm.CustomExternalForce("mass * z") + + sum_x.addPerParticleParameter("mass") + sum_y.addPerParticleParameter("mass") + sum_z.addPerParticleParameter("mass") + + # Define harmonic restraint on COM + harmonic = openmm.CustomCVForce( + f"{k_constraint} * ((sum_x - {x0})^2 + (sum_y - {y0})^2 + (sum_z - {z0})^2)" + ) + harmonic.addCollectiveVariable("sum_x", sum_x) + harmonic.addCollectiveVariable("sum_y", sum_y) + harmonic.addCollectiveVariable("sum_z", sum_z) + harmonic.setForceGroup(self.force_group) + + self.force = harmonic + + def defineInteraction(self): + """ + Adds selected DNA atoms to the sum_x, sum_y, sum_z forces with appropriate mass weighting. + """ + total_mass = 0.0 + for i in range(len(self.dna.atoms)): + #mass = self.dna.system.getParticleMass(i).value_in_unit(unit.dalton) + mass = 1 + + # Add particle to sum_x, sum_y, sum_z + self.force.getCollectiveVariable(0).addParticle(i, [mass]) + self.force.getCollectiveVariable(1).addParticle(i, [mass]) + self.force.getCollectiveVariable(2).addParticle(i, [mass]) + + total_mass += mass + + if total_mass == 0: + raise ValueError("No atoms were selected for the group constraint; check appliedToResidues.") + +class measure_from_position(DNAForce): + def __init__(self, dna, x0=10*unit.angstrom, y0=10*unit.angstrom, z0=10*unit.angstrom, appliedToResidues=None, force_group=4): + self.force_group = force_group + self.x0 = x0 + self.y0 = y0 + self.z0 = z0 + self.appliedToResidues = appliedToResidues + super().__init__(dna) + + def reset(self): + # Convert parameters + x0 = self.x0.value_in_unit(unit.nanometer) + y0 = self.y0.value_in_unit(unit.nanometer) + z0 = self.z0.value_in_unit(unit.nanometer) + + # Define mass-weighted sum forces + sum_x = openmm.CustomExternalForce("mass * x") + sum_y = openmm.CustomExternalForce("mass * y") + sum_z = openmm.CustomExternalForce("mass * z") + + sum_x.addPerParticleParameter("mass") + sum_y.addPerParticleParameter("mass") + sum_z.addPerParticleParameter("mass") + + # Define harmonic restraint on COM + harmonic = openmm.CustomCVForce( + f"(sum_x - {x0})^2 + (sum_y - {y0})^2 + (sum_z - {z0})^2" + ) + harmonic.addCollectiveVariable("sum_x", sum_x) + harmonic.addCollectiveVariable("sum_y", sum_y) + harmonic.addCollectiveVariable("sum_z", sum_z) + harmonic.setForceGroup(self.force_group) + + self.force = harmonic + + def defineInteraction(self): + """ + Adds selected DNA atoms to the sum_x, sum_y, sum_z forces with appropriate mass weighting. + """ + total_mass = 0.0 + for i in range(len(self.dna.atoms)): + #mass = self.dna.system.getParticleMass(i).value_in_unit(unit.dalton)\ + mass = 1 + + # Add particle to sum_x, sum_y, sum_z + self.force.getCollectiveVariable(0).addParticle(i, [mass]) + self.force.getCollectiveVariable(1).addParticle(i, [mass]) + self.force.getCollectiveVariable(2).addParticle(i, [mass]) + + total_mass += mass + + if total_mass == 0: + raise ValueError("No atoms were selected for the group constraint; check appliedToResidues.") \ No newline at end of file From d6fa1b62a0428a57a8d2d8e30cdf240f2b1565e0 Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Fri, 11 Jul 2025 21:24:46 -0500 Subject: [PATCH 26/50] adds CMMotion remover --- open3SPN2/scripts/protein_DNA_run.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/open3SPN2/scripts/protein_DNA_run.py b/open3SPN2/scripts/protein_DNA_run.py index e2a2a0e..ac7b945 100644 --- a/open3SPN2/scripts/protein_DNA_run.py +++ b/open3SPN2/scripts/protein_DNA_run.py @@ -74,7 +74,7 @@ def run(args): top=pdb.topology coord=pdb.positions forcefield=openmm.app.ForceField(openawsem.xml,open3SPN2.xml) - s=forcefield.createSystem(top) + s=forcefield.createSystem(top, removeCMMotion=args.removeCMMotionRemover) #Create the DNA and Protein Objects dna=open3SPN2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') @@ -214,6 +214,7 @@ def main(): parser.add_argument('--Frames', type=int, default=400, help="Number of frames") parser.add_argument('--device',default='0') parser.add_argument("-f", "--forces", default="forces_setup.py", type=str, help="forces setup file") + parser.add_argument('--removeCMMotionRemover', action="store_true", default=False, help='Removes CMMotionRemover. Recommended for periodic boundary conditions and membrane simulations') #parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory (single or std)") #temporary placeholder #parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary args = parser.parse_args() From e85dd7652f9e0660a34665a015c9bf74bb28f9fb Mon Sep 17 00:00:00 2001 From: stevenluo22 Date: Sat, 12 Jul 2025 03:28:34 -0500 Subject: [PATCH 27/50] Fix boolean logic of remove CM motion remover --- open3SPN2/scripts/protein_DNA_run.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/open3SPN2/scripts/protein_DNA_run.py b/open3SPN2/scripts/protein_DNA_run.py index ac7b945..0742071 100644 --- a/open3SPN2/scripts/protein_DNA_run.py +++ b/open3SPN2/scripts/protein_DNA_run.py @@ -74,7 +74,7 @@ def run(args): top=pdb.topology coord=pdb.positions forcefield=openmm.app.ForceField(openawsem.xml,open3SPN2.xml) - s=forcefield.createSystem(top, removeCMMotion=args.removeCMMotionRemover) + s=forcefield.createSystem(top, removeCMMotion=not args.removeCMMotionRemover) #Create the DNA and Protein Objects dna=open3SPN2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') From 40d49157a0eadf982611fafcc201b6e0053d1530 Mon Sep 17 00:00:00 2001 From: Steven Luo <138171093+stevenluo22@users.noreply.github.com> Date: Fri, 25 Jul 2025 14:42:43 -0500 Subject: [PATCH 28/50] Update protein_DNA_energy.py Add new line to output after Caution message. --- open3SPN2/scripts/protein_DNA_energy.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/open3SPN2/scripts/protein_DNA_energy.py b/open3SPN2/scripts/protein_DNA_energy.py index fa5a253..df402e9 100644 --- a/open3SPN2/scripts/protein_DNA_energy.py +++ b/open3SPN2/scripts/protein_DNA_energy.py @@ -66,7 +66,7 @@ def writeEnergy(simulation, forces, output): energy = state.getPotentialEnergy().value_in_unit(energy_unit) print('TotalEnergy',round(energy,6),energy_unit.get_symbol()) with open(output, 'a') as f: - f.write('Caution! The energy terms with identical energy values are in the same forceGroup!') + f.write('Caution! The energy terms with identical energy values are in the same forceGroup! \n') f.write(f'TotalEnergy {round(energy,6)} {energy_unit.get_symbol()}') f.write('\n') @@ -233,4 +233,4 @@ def main(): run(args) if __name__=="__main__": - main() \ No newline at end of file + main() From 7b1ee5018ef4781aac013669ab4d854eed4ef4a1 Mon Sep 17 00:00:00 2001 From: Finley Clark <60708336+ftclark3@users.noreply.github.com> Date: Wed, 27 May 2026 16:50:52 -0500 Subject: [PATCH 29/50] allow user to specify debye length and nonbonded cutoff for dna.Electrostatics --- open3SPN2/force/dna.py | 24 ++++++++++++++++++++---- 1 file changed, 20 insertions(+), 4 deletions(-) diff --git a/open3SPN2/force/dna.py b/open3SPN2/force/dna.py index cf3b61e..70b93a7 100644 --- a/open3SPN2/force/dna.py +++ b/open3SPN2/force/dna.py @@ -487,10 +487,12 @@ def defineInteraction(self): class Electrostatics(DNAForce, openmm.CustomNonbondedForce): - def __init__(self, dna, force_group=13, temperature=300*unit.kelvin, salt_concentration=100*unit.millimolar, OpenCLPatch=True): + def __init__(self, dna, force_group=13, temperature=300*unit.kelvin, salt_concentration=100*unit.millimolar, ldby = None, cutoff_distance = None, OpenCLPatch=True): self.force_group = force_group self.T = temperature self.C = salt_concentration + self.ldby = ldby + self.cutoff_distance = cutoff_distance super().__init__(dna, OpenCLPatch=OpenCLPatch) def reset(self): @@ -506,11 +508,23 @@ def reset(self): ec = 1.60217653E-19 * unit.coulomb # proton charge pv = 8.8541878176E-12 * unit.farad / unit.meter # dielectric permittivity of vacuum - ldby = np.sqrt(dielectric * pv * kb * T / (2.0 * Na * ec ** 2 * C)) + if self.ldby is None: + ldby = np.sqrt(dielectric * pv * kb * T / (2.0 * Na * ec ** 2 * C)) + else: + ldby = self.ldby + ldby = ldby.in_units_of(unit.nanometer) + + if self.cutoff_distance == None: + cutoff_distance = ldby * 4 + else: + cutoff_distance = self.cutoff_distance + + cutoff_nm = cutoff_distance.value_in_unit(unit.nanometer) + denominator = 4 * np.pi * pv * dielectric / (Na * ec ** 2) denominator = denominator.in_units_of(unit.kilocalorie_per_mole**-1 * unit.nanometer**-1) - #print(ldby, denominator) + print(ldby, denominator) electrostaticForce = openmm.CustomNonbondedForce("""energy; energy=q1*q2*exp(-r/dh_length)/denominator/r;""") @@ -518,7 +532,9 @@ def reset(self): electrostaticForce.addGlobalParameter('dh_length', ldby) electrostaticForce.addGlobalParameter('denominator', denominator) - electrostaticForce.setCutoffDistance(5) + electrostaticForce.setCutoffDistance(cutoff_nm) + print(f"dna screening length {ldby} nm") + print(f"dna electrostatic cutoff {electrostaticForce.getCutoffDistance()} nm") if self.periodic: electrostaticForce.setNonbondedMethod(electrostaticForce.CutoffPeriodic) else: From ded7e97ed3faf2f8bf464fa4cc923d0df94d6748 Mon Sep 17 00:00:00 2001 From: Finley Clark <60708336+ftclark3@users.noreply.github.com> Date: Wed, 27 May 2026 16:58:15 -0500 Subject: [PATCH 30/50] allow user to specify nonbonded cutoff, debye length, and excluded volume parameters in protein_dna.py classes --- open3SPN2/force/protein_dna.py | 45 ++++++++++++++++++++++++++-------- 1 file changed, 35 insertions(+), 10 deletions(-) diff --git a/open3SPN2/force/protein_dna.py b/open3SPN2/force/protein_dna.py index d3e4f60..e1926cd 100644 --- a/open3SPN2/force/protein_dna.py +++ b/open3SPN2/force/protein_dna.py @@ -14,6 +14,8 @@ class ExclusionProteinDNA(ProteinDNAForce): def __init__(self, dna, protein, k=1, force_group=14): self.k = k self.force_group = force_group + self.radius_override = radius_override + self.cutoff = cutoff #cutoff is in nm super().__init__(dna, protein) def reset(self): @@ -27,13 +29,14 @@ def reset(self): exclusionForce.addPerParticleParameter('epsilon') exclusionForce.addPerParticleParameter('sigma') exclusionForce.addPerParticleParameter('cutoff') - exclusionForce.setCutoffDistance(1.55) + exclusionForce.setCutoffDistance(self.cutoff) # exclusionForce.setUseLongRangeCorrection(True) exclusionForce.setForceGroup(self.force_group) # There can not be multiple cutoff distance on the same force group if self.periodic: exclusionForce.setNonbondedMethod(exclusionForce.CutoffPeriodic) else: exclusionForce.setNonbondedMethod(exclusionForce.CutoffNonPeriodic) + print(f"protein dna cutoff {exclusionForce.getCutoffDistance()}") self.force = exclusionForce def defineInteraction(self): @@ -61,15 +64,25 @@ def defineInteraction(self): for i, atom in atoms.iterrows(): if atom.is_dna: param = particle_definition.loc['DNA' + atom['name']] - parameters = [param.epsilon, - param.radius, - param.cutoff] + if self.radius_override == None: + parameters = [param.epsilon, + param.radius, + param.cutoff] + else: + parameters = [param.epsilon, + self.radius_override, + param.cutoff] DNA_list += [i] elif atom.is_protein: param = particle_definition.loc['Protein' + atom['name']] - parameters = [param.epsilon, - param.radius, - param.cutoff] + if self.radius_override == None: + parameters = [param.epsilon, + param.radius, + param.cutoff] + else: + parameters = [param.epsilon, + self.radius_override, + param.cutoff] protein_list += [i] else: print(f'Residue {i} not included in protein-DNA interactions') @@ -85,9 +98,11 @@ def defineInteraction(self): class ElectrostaticsProteinDNA(ProteinDNAForce): """DNA-protein and protein-protein electrostatics.""" - def __init__(self, dna, protein, k=1, force_group=15): + def __init__(self, dna, protein, k=1, ldby = 1.2 * unit.nanometer, cutoff_distance = None, force_group=15): self.k = k self.force_group = force_group + self.ldby = ldby + self.cutoff_distance = cutoff_distance super().__init__(dna, protein) def reset(self): @@ -98,11 +113,12 @@ def reset(self): ec = 1.60217653E-19 * unit.coulomb # proton charge pv = 8.8541878176E-12 * unit.farad / unit.meter # dielectric permittivity of vacuum - ldby = 1.2 * unit.nanometer # np.sqrt(dielectric * pv * kb * T / (2.0 * Na * ec ** 2 * C)) + #ldby = 1.2 * unit.nanometer # np.sqrt(dielectric * pv * kb * T / (2.0 * Na * ec ** 2 * C)) denominator = 4 * np.pi * pv * dielectric / (Na * ec ** 2) denominator = denominator.in_units_of(unit.kilocalorie_per_mole**-1 * unit.nanometer**-1) #print(ldby, denominator) k = self.k + ldby = self.ldby electrostaticForce = openmm.CustomNonbondedForce(f"""k_electro_protein_DNA*energy; energy=q1*q2*exp(-r/inter_dh_length)/inter_denominator/r;""") electrostaticForce.addPerParticleParameter('q') @@ -110,7 +126,16 @@ def reset(self): electrostaticForce.addGlobalParameter('inter_dh_length', ldby) electrostaticForce.addGlobalParameter('inter_denominator', denominator) - electrostaticForce.setCutoffDistance(4) + if self.cutoff_distance == None: + cutoff_distance = 4 #should default to its former value, not ldby * 4 + else: + cutoff_distance = self.cutoff_distance + + cutoff_nm = cutoff_distance.value_in_unit(unit.nanometer) + + electrostaticForce.setCutoffDistance(cutoff_nm) + print(f"protein dna screening length {ldby} nm") + print(f"protein dna cutoff {electrostaticForce.getCutoffDistance()} nm") if self.periodic: electrostaticForce.setNonbondedMethod(electrostaticForce.CutoffPeriodic) else: From 06b0184b5e8fa87297558924aa100a8849e8e1d7 Mon Sep 17 00:00:00 2001 From: Finley Clark <60708336+ftclark3@users.noreply.github.com> Date: Wed, 27 May 2026 17:04:02 -0500 Subject: [PATCH 31/50] revert to former default nonbonded cutoff in dna.Electrostatics --- open3SPN2/force/dna.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/open3SPN2/force/dna.py b/open3SPN2/force/dna.py index 70b93a7..35dcf8e 100644 --- a/open3SPN2/force/dna.py +++ b/open3SPN2/force/dna.py @@ -516,7 +516,7 @@ def reset(self): ldby = ldby.in_units_of(unit.nanometer) if self.cutoff_distance == None: - cutoff_distance = ldby * 4 + cutoff_distance = 5 #should retain former value ldby * 4 else: cutoff_distance = self.cutoff_distance From f8d31709429896eae85b2de43a82f411a75776ab Mon Sep 17 00:00:00 2001 From: Finley Clark <60708336+ftclark3@users.noreply.github.com> Date: Thu, 28 May 2026 13:36:47 -0500 Subject: [PATCH 32/50] clarified comments --- open3SPN2/force/dna.py | 2 +- open3SPN2/force/protein_dna.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/open3SPN2/force/dna.py b/open3SPN2/force/dna.py index 35dcf8e..bd4943e 100644 --- a/open3SPN2/force/dna.py +++ b/open3SPN2/force/dna.py @@ -516,7 +516,7 @@ def reset(self): ldby = ldby.in_units_of(unit.nanometer) if self.cutoff_distance == None: - cutoff_distance = 5 #should retain former value ldby * 4 + cutoff_distance = 5 # for backward compatibility else: cutoff_distance = self.cutoff_distance diff --git a/open3SPN2/force/protein_dna.py b/open3SPN2/force/protein_dna.py index e1926cd..1728d76 100644 --- a/open3SPN2/force/protein_dna.py +++ b/open3SPN2/force/protein_dna.py @@ -127,7 +127,7 @@ def reset(self): electrostaticForce.addGlobalParameter('inter_denominator', denominator) if self.cutoff_distance == None: - cutoff_distance = 4 #should default to its former value, not ldby * 4 + cutoff_distance = 4 # for backward compatibility else: cutoff_distance = self.cutoff_distance From 834069ea09fa6d35140e79ec88754e763b3d243f Mon Sep 17 00:00:00 2001 From: Finley Clark <60708336+ftclark3@users.noreply.github.com> Date: Thu, 28 May 2026 13:50:38 -0500 Subject: [PATCH 33/50] allow user to specify debye length and nonbonded cutoff --- open3SPN2/force/protein_dna.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/open3SPN2/force/protein_dna.py b/open3SPN2/force/protein_dna.py index 1728d76..19839bf 100644 --- a/open3SPN2/force/protein_dna.py +++ b/open3SPN2/force/protein_dna.py @@ -11,7 +11,7 @@ class ExclusionProteinDNA(ProteinDNAForce): """ Protein-DNA exclusion potential""" - def __init__(self, dna, protein, k=1, force_group=14): + def __init__(self, dna, protein, k=1, radius_override = None, cutoff = 1.55, force_group=14): self.k = k self.force_group = force_group self.radius_override = radius_override From 7ea49ff281c42b7a45d30c9f16cfe06df089ad02 Mon Sep 17 00:00:00 2001 From: Finley Clark <60708336+ftclark3@users.noreply.github.com> Date: Thu, 28 May 2026 13:53:57 -0500 Subject: [PATCH 34/50] added steven's dna force classes --- open3SPN2/force/dna.py | 123 ++++++++++++++++++++++++++++++++++++++++- 1 file changed, 122 insertions(+), 1 deletion(-) diff --git a/open3SPN2/force/dna.py b/open3SPN2/force/dna.py index bd4943e..8fe52ca 100644 --- a/open3SPN2/force/dna.py +++ b/open3SPN2/force/dna.py @@ -562,4 +562,125 @@ def defineInteraction(self): self.force.addParticle(parameters) # add neighbor exclusion - addNonBondedExclusions(self.dna, self.force, self.OpenCLPatch) \ No newline at end of file + addNonBondedExclusions(self.dna, self.force, self.OpenCLPatch) + + +class group_constraint_by_position(DNAForce): + """ + Apply a harmonic restraint on the center of mass of selected DNA atoms to keep them near (x0, y0, z0). + """ + + def __init__(self, dna, k=1*unit.kilocalorie_per_mole, + x0=10*unit.angstrom, y0=10*unit.angstrom, z0=10*unit.angstrom, + appliedToResidues=None, force_group=24, OpenCLPatch=True): + + self.force_group = force_group + self.k = k + self.x0 = x0 + self.y0 = y0 + self.z0 = z0 + self.appliedToResidues = appliedToResidues + + # Call the superclass initializer + super().__init__(dna, OpenCLPatch=OpenCLPatch) + + def reset(self): + # Convert parameters + k_constraint = self.k.value_in_unit(unit.kilojoule_per_mole) + x0 = self.x0.value_in_unit(unit.nanometer) + y0 = self.y0.value_in_unit(unit.nanometer) + z0 = self.z0.value_in_unit(unit.nanometer) + + # Define mass-weighted sum forces + sum_x = openmm.CustomExternalForce("mass * x") + sum_y = openmm.CustomExternalForce("mass * y") + sum_z = openmm.CustomExternalForce("mass * z") + + sum_x.addPerParticleParameter("mass") + sum_y.addPerParticleParameter("mass") + sum_z.addPerParticleParameter("mass") + + # Define harmonic restraint on COM + harmonic = openmm.CustomCVForce( + f"{k_constraint} * ((sum_x - {x0})^2 + (sum_y - {y0})^2 + (sum_z - {z0})^2)" + ) + harmonic.addCollectiveVariable("sum_x", sum_x) + harmonic.addCollectiveVariable("sum_y", sum_y) + harmonic.addCollectiveVariable("sum_z", sum_z) + harmonic.setForceGroup(self.force_group) + + self.force = harmonic + + def defineInteraction(self): + """ + Adds selected DNA atoms to the sum_x, sum_y, sum_z forces with appropriate mass weighting. + """ + total_mass = 0.0 + for i in range(len(self.dna.atoms)): + #mass = self.dna.system.getParticleMass(i).value_in_unit(unit.dalton) + mass = 1 + + # Add particle to sum_x, sum_y, sum_z + self.force.getCollectiveVariable(0).addParticle(i, [mass]) + self.force.getCollectiveVariable(1).addParticle(i, [mass]) + self.force.getCollectiveVariable(2).addParticle(i, [mass]) + + total_mass += mass + + if total_mass == 0: + raise ValueError("No atoms were selected for the group constraint; check appliedToResidues.") + + +class measure_from_position(DNAForce): + def __init__(self, dna, x0=10*unit.angstrom, y0=10*unit.angstrom, z0=10*unit.angstrom, appliedToResidues=None, force_group=4): + self.force_group = force_group + self.x0 = x0 + self.y0 = y0 + self.z0 = z0 + self.appliedToResidues = appliedToResidues + super().__init__(dna) + + def reset(self): + # Convert parameters + x0 = self.x0.value_in_unit(unit.nanometer) + y0 = self.y0.value_in_unit(unit.nanometer) + z0 = self.z0.value_in_unit(unit.nanometer) + + # Define mass-weighted sum forces + sum_x = openmm.CustomExternalForce("mass * x") + sum_y = openmm.CustomExternalForce("mass * y") + sum_z = openmm.CustomExternalForce("mass * z") + + sum_x.addPerParticleParameter("mass") + sum_y.addPerParticleParameter("mass") + sum_z.addPerParticleParameter("mass") + + # Define harmonic restraint on COM + harmonic = openmm.CustomCVForce( + f"(sum_x - {x0})^2 + (sum_y - {y0})^2 + (sum_z - {z0})^2" + ) + harmonic.addCollectiveVariable("sum_x", sum_x) + harmonic.addCollectiveVariable("sum_y", sum_y) + harmonic.addCollectiveVariable("sum_z", sum_z) + harmonic.setForceGroup(self.force_group) + + self.force = harmonic + + def defineInteraction(self): + """ + Adds selected DNA atoms to the sum_x, sum_y, sum_z forces with appropriate mass weighting. + """ + total_mass = 0.0 + for i in range(len(self.dna.atoms)): + #mass = self.dna.system.getParticleMass(i).value_in_unit(unit.dalton)\ + mass = 1 + + # Add particle to sum_x, sum_y, sum_z + self.force.getCollectiveVariable(0).addParticle(i, [mass]) + self.force.getCollectiveVariable(1).addParticle(i, [mass]) + self.force.getCollectiveVariable(2).addParticle(i, [mass]) + + total_mass += mass + + if total_mass == 0: + raise ValueError("No atoms were selected for the group constraint; check appliedToResidues.") \ No newline at end of file From 7e7b8813d6aa394d0419ff4215b174954e7ca52d Mon Sep 17 00:00:00 2001 From: Finley Clark <60708336+ftclark3@users.noreply.github.com> Date: Thu, 28 May 2026 14:31:50 -0500 Subject: [PATCH 35/50] updated StringProteinDNA with steven's logical changes commented out. this maintains backward compatibility while allowing for future modification --- open3SPN2/force/protein_dna.py | 67 +++++++++++++--------------------- 1 file changed, 25 insertions(+), 42 deletions(-) diff --git a/open3SPN2/force/protein_dna.py b/open3SPN2/force/protein_dna.py index 19839bf..91a7eb0 100644 --- a/open3SPN2/force/protein_dna.py +++ b/open3SPN2/force/protein_dna.py @@ -290,65 +290,48 @@ def defineInteraction(self): # print(int(CB_protein['index'].values[0]), int(base_DNA['index'].values[0]), [gamma_ij, r_ijN]) class StringProteinDNA(ProteinDNAForce): - """ Protein-DNA string potential (Xinyu)""" - def __init__(self, dna, protein, r0, chain_protein='A', chain_DNA='B', k_string_PD=10*4.184, protein_seg=False, group=[]): + """ Protein-DNA string potential (Xinyu), + With Steven's generalizations commented out pending testing.""" + #def __init__(self, dna, protein, r0, chain_protein='AB', chain_DNA='CD', + # k_string_PD=10*4.184, protein_seg=False, group=[], force_group=19): + def __init__(self, dna, protein, r0, chain_protein='A', chain_DNA='B', + k_string_PD=10*4.184, protein_seg=False, group=[], force_group=19): self.k_string_PD = k_string_PD self.chain_protein = chain_protein self.chain_DNA = chain_DNA self.r0 = r0 self.protein_seg = protein_seg self.group = group + self.force_group = force_group super().__init__(dna, protein) def reset(self): r0=self.r0 k_string_PD=self.k_string_PD stringForce = openmm.CustomCentroidBondForce(2, f"0.5*{k_string_PD}*(distance(g1,g2)-{r0})^2") + stringForce.setForceGroup(self.force_group) self.force = stringForce print("String_PD bias on: r0, k_string = ", r0, k_string_PD) def defineInteraction(self): atoms = self.dna.atoms.copy() atoms['index'] = atoms.index - CA_atoms = atoms[(atoms['chainID'] == self.chain_protein) & (atoms['name'] == 'CA') & atoms['resname'].isin(_proteinResidues)].copy() - S_atoms = atoms[(atoms['chainID'] == self.chain_DNA) & (atoms['name'] == 'S') & atoms['resname'].isin(_dnaResidues)].copy() - CA_index = [int(atom.index) for atom in CA_atoms.itertuples()] - if self.protein_seg: self.force.addGroup([CA_index[x] for x in self.group]) - else: self.force.addGroup(CA_index) - self.force.addGroup([int(atom.index) for atom in S_atoms.itertuples()]) - bondGroups = [0, 1] - print(self.force.getGroupParameters(0)) - print(self.force.getGroupParameters(1)) - - self.force.addBond(bondGroups) - - -class String_length_ProteinDNA(ProteinDNAForce): - """ Protein-DNA string potential (Xinyu)""" - def __init__(self, dna, protein, chain_protein='A', chain_DNA='B', protein_seg=False, group=[], force_group=17): - self.force_group = force_group - self.chain_protein = chain_protein - self.chain_DNA = chain_DNA - self.protein_seg = protein_seg - self.group = group - super().__init__(dna, protein) - - def reset(self): - length = openmm.CustomCentroidBondForce(2, "distance(g1,g2)") - length.setForceGroup(self.force_group) - self.force = length - - def defineInteraction(self): - atoms = self.dna.atoms.copy() - atoms['index'] = atoms.index - CA_atoms = atoms[(atoms['chainID'] == self.chain_protein) & (atoms['name'] == 'CA') & atoms['resname'].isin(_proteinResidues)].copy() - S_atoms = atoms[(atoms['chainID'] == self.chain_DNA) & (atoms['name'] == 'S') & atoms['resname'].isin(_dnaResidues)].copy() + CA_atoms = atoms[ + #atoms['chainID'].isin(list(self.chain_protein)) & + (atoms['chainID'] == self.chain_protein) & + (atoms['name'] == 'CA') & + atoms['resname'].isin(_proteinResidues) + ].copy() + S_atoms = atoms[ + #atoms['chainID'].isin(list(self.chain_DNA)) & + (atoms['chainID'] == self.chain_DNA) & + (atoms['name'] == 'S') & + atoms['resname'].isin(_dnaResidues) + ].copy() CA_index = [int(atom.index) for atom in CA_atoms.itertuples()] - if self.protein_seg: self.force.addGroup([CA_index[x] for x in self.group]) - else: self.force.addGroup(CA_index) + if self.protein_seg: + self.force.addGroup([CA_index[x] for x in self.group]) + else: + self.force.addGroup(CA_index) self.force.addGroup([int(atom.index) for atom in S_atoms.itertuples()]) - bondGroups = [0, 1] - print(self.force.getGroupParameters(0)) - print(self.force.getGroupParameters(1)) - - self.force.addBond(bondGroups) \ No newline at end of file + self.force.addBond([0, 1]) \ No newline at end of file From 90c9a574225a23ee1cf3665263b5b081ed889734 Mon Sep 17 00:00:00 2001 From: Finley Clark <60708336+ftclark3@users.noreply.github.com> Date: Thu, 28 May 2026 14:38:54 -0500 Subject: [PATCH 36/50] condense protein distance distance bias classes --- open3SPN2/force/protein_dna.py | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/open3SPN2/force/protein_dna.py b/open3SPN2/force/protein_dna.py index 91a7eb0..18c6502 100644 --- a/open3SPN2/force/protein_dna.py +++ b/open3SPN2/force/protein_dna.py @@ -295,7 +295,8 @@ class StringProteinDNA(ProteinDNAForce): #def __init__(self, dna, protein, r0, chain_protein='AB', chain_DNA='CD', # k_string_PD=10*4.184, protein_seg=False, group=[], force_group=19): def __init__(self, dna, protein, r0, chain_protein='A', chain_DNA='B', - k_string_PD=10*4.184, protein_seg=False, group=[], force_group=19): + k_string_PD=10*4.184, protein_seg=False, group=[], + compute_distance_not_energy=False, force_group=19): self.k_string_PD = k_string_PD self.chain_protein = chain_protein self.chain_DNA = chain_DNA @@ -303,12 +304,16 @@ def __init__(self, dna, protein, r0, chain_protein='A', chain_DNA='B', self.protein_seg = protein_seg self.group = group self.force_group = force_group + self.compute_distance_not_energy = compute_distance_not_energy super().__init__(dna, protein) def reset(self): r0=self.r0 k_string_PD=self.k_string_PD - stringForce = openmm.CustomCentroidBondForce(2, f"0.5*{k_string_PD}*(distance(g1,g2)-{r0})^2") + if self.compute_distance_not_energy: + stringForce = openmm.CustomCentroidBondForce(2, f"distance(g1,g2)") + else: + stringForce = openmm.CustomCentroidBondForce(2, f"0.5*{k_string_PD}*(distance(g1,g2)-{r0})^2") stringForce.setForceGroup(self.force_group) self.force = stringForce print("String_PD bias on: r0, k_string = ", r0, k_string_PD) From 5f1e763770c12d8b1f6f17587c78ef011993922f Mon Sep 17 00:00:00 2001 From: Finley Clark <60708336+ftclark3@users.noreply.github.com> Date: Thu, 28 May 2026 14:46:12 -0500 Subject: [PATCH 37/50] added protein-dna biasing functions based on electrostatics and the position of the protein along the helical axis --- open3SPN2/force/protein_dna.py | 194 +++++++++++++++++++++++++++++++++ 1 file changed, 194 insertions(+) diff --git a/open3SPN2/force/protein_dna.py b/open3SPN2/force/protein_dna.py index 18c6502..263073d 100644 --- a/open3SPN2/force/protein_dna.py +++ b/open3SPN2/force/protein_dna.py @@ -195,6 +195,200 @@ def defineInteraction(self): # addExclusions addNonBondedExclusions(self.dna, self.force) +class BiasElectrostaticsProteinDNA(ProteinDNAForce): + """ Protein-DNA string potential""" + #k_ebias and center should be inputted + def __init__(self, dna, protein, k_ebias,center, k_elec, ldby, cutoff_distance = None, forceGroup=16): + self.k_ebias = k_ebias + self.center = center + self.k_elec = k_elec + self.ldby = ldby + self.forceGroup = forceGroup + self.cutoff_distance = cutoff_distance + super().__init__(dna, protein) + + def reset(self): + #k_ebias=self.k_ebias.value_in_unit(unit.kilojoule_per_mole) + #center=self.center.value_in_unit(unit.kilojoule_per_mole) + k_ebias = self.k_ebias + center = self.center + ebiasForce = openmm.CustomCVForce(f"0.5*k_ebias*((E_elec-center)/4.184)^2") + E_elec = ElectrostaticsProteinDNA(self.dna, self.protein, k = self.k_elec, ldby = self.ldby, cutoff_distance = self.cutoff_distance) + elec = E_elec.force + #ebiasForce.addCollectiveVariable("E_elec", E_elec) + ebiasForce.addCollectiveVariable("E_elec", elec) #Is in kJ/mol + ebiasForce.addGlobalParameter("k_ebias", k_ebias) # + ebiasForce.addGlobalParameter("center", center) + ebiasForce.setForceGroup(self.forceGroup) + print(f"k_ebias = {k_ebias}") + print(f"center = {center}") + #print (E_elec) + self.force = ebiasForce + + def defineInteraction(self): + print(f"ElectrostaticsProteinDNA bias on: center at {self.center}, k_ebias = {self.k_ebias}, with electrostatic parameters k_elec = {self.k_elec} and screening length {self.ldby}") + +# haven't verified that this is the most up to date and correct version +#class proteinBasePairBias(ProteinDNAForce): +# """constrains protein to a particular base pair and its neighbors""" +# def __init__(self, dna, protein, indices, forceGroup=16): +# self.forceGroup = forceGroup +# assert len(indices)==12, indices # you can change this if you want, but be sure to also change the CustomCompoundBondForce instantiation below +# self.indices = indices +# super().__init__(dna,protein) +# def reset(self): +# E1 = "(4.184*(2*5*(tanh(30*((x)-(0.6)))+tanh(30*(-(x)-(0.6))))+2*10))" # shifted so that minimum is y=0 +# # negative arguments don't make sense because we only want these to activate +# # when the component of the (protein-bp1) vector along the (bp2-bp1) vector is positive, +# # so we multiply by the openmm step() function, which is 1 when x>=0 and 0 otherwise. +# E1_positive = f'step(x)*{E1}' +# #################################################################################################################################### +# energy = f'{E1_positive.replace("x","comp_ip1")}+{E1_positive.replace("x","comp_im1")}' +# ######################################################################################################################################## +# # define switching function that turns on (quickly goes from 0 to 1) when input is between 0 and infinity +# # define components based on dot product +# # p1, p2: phosphates on i-2 +# # p3, p4: phosphates on i-1 +# # p5, p6: phosphates on i +# # p7, p8: phosphates on i+1 +# # p9, p10: phosphates on i+2 +# # p11, p12: DD residues on opposites sides of interface +# comp_definitions=';comp_ip1=pointdistance(bx,by,bz,proteinx,proteiny,proteinz)*cos(pointangle(proteinx,proteiny,proteinz,bx,by,bz,bp1x,bp1y,bp1z))/pointdistance(bx,by,bz,bp1x,bp1y,bp1z)\ +#;comp_im1=pointdistance(bx,by,bz,proteinx,proteiny,proteinz)*cos(pointangle(proteinx,proteiny,proteinz,bx,by,bz,bm1x,bm1y,bm1z))/pointdistance(bx,by,bz,bm1x,bm1y,bm1z)\ +#;comp_ip2=pointdistance(bp1x,bp1y,bp1z,proteinx,proteiny,proteinz)*cos(pointangle(proteinx,proteiny,proteinz,bp1x,bp1y,bp1z,bp2x,bp2y,bp2z))/pointdistance(bp1x,bp1y,bp1z,bp2x,bp2y,bp2z)\ +#;comp_im2=pointdistance(bm1x,bm1y,bm1z,proteinx,proteiny,proteinz)*cos(pointangle(proteinx,proteiny,proteinz,bm1x,bm1y,bm1z,bm2x,bm2y,bm2z))/pointdistance(bm1x,bm1y,bm1z,bm2x,bm2y,bm2z)' +# avg_definitions = ';bm2x=(x1+x2)/2;bm2y=(y1+y2)/2;bm2z=(z1+z2)/2;bm1x=(x3+x4)/2;bm1y=(y3+y4)/2;bm1z=(z3+z4)/2;bx=(x5+x6)/2;by=(y5+y6)/2;bz=(z5+z6)/2;bp1x=(x7+x8)/2;bp1y=(y7+y8)/2;bp1z=(z7+z8)/2;bp2x=(x9+x10)/2;bp2y=(y9+y10)/2;bp2z=(z9+z10)/2;proteinx=(x11+x12)/2;proteiny=(y11+y12)/2;proteinz=(z11+z12)/2' +# print(f"{energy}{comp_definitions}{avg_definitions}") +# force = openmm.CustomCompoundBondForce(12,f'{energy}{comp_definitions}{avg_definitions}') +# force.addBond(self.indices) +# #force.setUsesPeriodicBoundaryConditions(True) +# force.setForceGroup(self.forceGroup) +# self.force = force +# +# def defineInteraction(self): +# pass + +class proteinBasePairGroupsHarmonicBias(ProteinDNAForce): + def __init__(self, dna, protein, base_pair_left_indicies, base_pair_right_indicies, protein_indices, base_pair_sep = 4, k=4.184, forceGroup=16): + #what indicies are members of protein_indicies, base_pair_left_indicies, and base_pair_right_indicies + self.k = k + self.base_pair_left_indicies = base_pair_left_indicies + self.base_pair_right_indicies = base_pair_right_indicies + self.protein_indices = protein_indices + self.base_pair_sep = base_pair_sep + self.forceGroup = forceGroup + super().__init__(dna,protein) + def reset(self): + #Group 1 centered around base pairs i-base_pair_sep/2 + #Group 2 centered around base pairs i+base_pair_sep/2 + #Group 3 centered around protein point + + # Harmonic parameters + k = self.k # kJ/mol (adjust as needed) + #k = self.k * 0.34 ** 2 # kJ/mol (adjust as needed) (if need to adjust to kJ/(bp^2*mol)) + + #Define the harmonic bias + energy = f"0.5*{k}*(i)^2;" # i is deviation base pair from target; be careful when processing for WHAM + + #Converting ratio to base pair + ratio_bp = f"i={self.base_pair_sep}*(ratio-0.5);" #base_pair_sep coefficient corresponds to base pairs i-base_pair_sep/2; i+base_pair_sep/2 where i is target base pair; midpoint type approximation + + #Calculate ratio of dot products + ratio_dots = "ratio=VAVDdots/VDVDdots;VAVDdots=VAx*VDx+VAy*VDy+VAz*VDz;VDVDdots=VDx*VDx+VDy*VDy+VDz*VDz;" + + ''' + # ChatGPT suggested simplification with cancellation out and removal of sqrt function; left as commented out as placeholder code + + #Trigonometry + trig = "ratio=lengthVA*theta/lengthVD;" #theta is a dot product ratio; arccos(theta) is the angle between VA and VD (not angle) + + #Angle Definitions + angles = "theta=dot/(lengthVA*lengthVD);dot=VAx*VDx+VAy*VDy+VAz*VDz;lengthVA=sqrt(VAx^2+VAy^2+VAz^2);lengthVD=sqrt(VDx^2+VDy^2+VDz^2);" + + #If restoring this block of code; update expression initialization + ''' + + #Vector definitions + vectors = "VAx=Px-BPLx;VAy=Py-BPLy;VAz=Pz-BPLz;VDx=BPRx-BPLx;VDy=BPRy-BPLy;VDz=BPRz-BPLz;" + + #Particle definitions + particles= "BPLx=x1;BPLy=y1;BPLz=z1;BPRx=x2;BPRy=y2;BPRz=z2;Px=x3;Py=y3;Pz=z3" + + expression = f"{energy}{ratio_bp}{ratio_dots}{vectors}{particles}" + + #print(expression) + + force = openmm.CustomCentroidBondForce(3, expression) + force.addGroup(self.base_pair_left_indicies) + force.addGroup(self.base_pair_right_indicies) + force.addGroup(self.protein_indices) + force.addBond([0,1,2]) + force.setForceGroup(self.forceGroup) + + self.force = force + def defineInteraction(self): + pass + +class proteinBasePairGroupsPosition(ProteinDNAForce): + def __init__(self, dna, protein, base_pair_left_indicies, base_pair_right_indicies, protein_indices, base_pair_sep = 4, k=4.184, forceGroup=16): + #what indicies are members of protein_indicies, base_pair_left_indicies, and base_pair_right_indicies + self.k = k + self.base_pair_left_indicies = base_pair_left_indicies + self.base_pair_right_indicies = base_pair_right_indicies + self.protein_indices = protein_indices + self.base_pair_sep = base_pair_sep + self.forceGroup = forceGroup + super().__init__(dna,protein) + def reset(self): + #Group 1 centered around base pairs i-base_pair_sep/2 + #Group 2 centered around base pairs i+base_pair_sep/2 + #Group 3 centered around protein point + + # Harmonic parameters + k = self.k # kJ/mol (adjust as needed) + #k = self.k * 0.34 ** 2 # kJ/mol (adjust as needed) (if need to adjust to kJ/(bp^2*mol)) + + #Define the harmonic bias + energy = f"i;" # i is deviation base pair from target; be careful when processing for WHAM + + #Converting ratio to base pair + ratio_bp = f"i={self.base_pair_sep}*(ratio-0.5);" #base_pair_sep coefficient corresponds to base pairs i-base_pair_sep/2; i+base_pair_sep/2 where i is target base pair; midpoint type approximation + + #Calculate ratio of dot products + ratio_dots = "ratio=VAVDdots/VDVDdots;VAVDdots=VAx*VDx+VAy*VDy+VAz*VDz;VDVDdots=VDx*VDx+VDy*VDy+VDz*VDz;" + + ''' + # ChatGPT suggested simplification with cancellation out and removal of sqrt function; left as commented out as placeholder code + + #Trigonometry + trig = "ratio=lengthVA*theta/lengthVD;" #theta is a dot product ratio; arccos(theta) is the angle between VA and VD (not angle) + + #Angle Definitions + angles = "theta=dot/(lengthVA*lengthVD);dot=VAx*VDx+VAy*VDy+VAz*VDz;lengthVA=sqrt(VAx^2+VAy^2+VAz^2);lengthVD=sqrt(VDx^2+VDy^2+VDz^2);" + + #If restoring this block of code; update expression initialization + ''' + + #Vector definitions + vectors = "VAx=Px-BPLx;VAy=Py-BPLy;VAz=Pz-BPLz;VDx=BPRx-BPLx;VDy=BPRy-BPLy;VDz=BPRz-BPLz;" + + #Particle definitions + particles= "BPLx=x1;BPLy=y1;BPLz=z1;BPRx=x2;BPRy=y2;BPRz=z2;Px=x3;Py=y3;Pz=z3" + + expression = f"{energy}{ratio_bp}{ratio_dots}{vectors}{particles}" + + #print(expression) + + force = openmm.CustomCentroidBondForce(3, expression) + force.addGroup(self.base_pair_left_indicies) + force.addGroup(self.base_pair_right_indicies) + force.addGroup(self.protein_indices) + force.addBond([0,1,2]) + force.setForceGroup(self.forceGroup) + + self.force = force + def defineInteraction(self): + pass class AMHgoProteinDNA(ProteinDNAForce): """ Protein-DNA amhgo potential""" From 253318c3802921b5172dbbeaed5148f3914385fe Mon Sep 17 00:00:00 2001 From: Finley Clark <60708336+ftclark3@users.noreply.github.com> Date: Thu, 28 May 2026 14:52:22 -0500 Subject: [PATCH 38/50] added steven's scripts --- open3SPN2/scripts/compute_twist.py | 118 +++++++++++ open3SPN2/scripts/forces_setup.py | 100 +++++++++ open3SPN2/scripts/protein_DNA_analysis.py | 201 ++++++++++++++++++ open3SPN2/scripts/protein_DNA_energy.py | 236 ++++++++++++++++++++++ open3SPN2/scripts/protein_DNA_run.py | 232 +++++++++++++++++++++ 5 files changed, 887 insertions(+) create mode 100644 open3SPN2/scripts/compute_twist.py create mode 100644 open3SPN2/scripts/forces_setup.py create mode 100644 open3SPN2/scripts/protein_DNA_analysis.py create mode 100644 open3SPN2/scripts/protein_DNA_energy.py create mode 100644 open3SPN2/scripts/protein_DNA_run.py diff --git a/open3SPN2/scripts/compute_twist.py b/open3SPN2/scripts/compute_twist.py new file mode 100644 index 0000000..7fffb15 --- /dev/null +++ b/open3SPN2/scripts/compute_twist.py @@ -0,0 +1,118 @@ +#define these functions + +import numpy as np +import math + +def vector(p1, p2): + return [p2[0]-p1[0], p2[1]-p1[1], p2[2]-p1[2]] + +def vadd(p1,p2): + return [p2[0]/2+p1[0]/2, p2[1]/2+p1[1]/2, p2[2]/2+p1[2]/2] + +def vmulti(p1,k): + return [p1[0]*k,p1[1]*k,p1[2]*k] + +def vabs(a): + return math.sqrt(pow(float(a[0]),2)+pow(float(a[1]),2)+pow(float(a[2]),2)) + +def v_product(p1,p2): + return p1[0]*p2[0]+p1[1]*p2[1]+p1[2]*p2[2] + +def vcross_product(a, b): + cx = a[1]*b[2]-a[2]*b[1] + cy = a[2]*b[0]-a[0]*b[2] + cz = a[0]*b[1]-a[1]*b[0] + return [cx, cy, cz] + +#Various methods of calculations of twist. These are similar, using slightly different methods. But they should yield the same results. +def Xun_twist_OG(b_atoms): #original Xun's code + dna_length = int(len(b_atoms)/2) + b1_atoms = b_atoms[0:dna_length] + b2_atoms = b_atoms[dna_length:dna_length*2] + Twist = "" + for i in range(dna_length-1): + b_atom_1 = b_atoms[i] + b_atom_2 = b_atoms[-1-i] + b_atomn_1 = b_atoms[i+1] + b_atomn_2 = b_atoms[-1-i-1] + b_center = vadd(b_atom_1,b_atom_2) + b_centern = vadd(b_atomn_1,b_atomn_2) + zmst=vector(b_center,b_centern) + ys = vector(b_atom_1,b_atom_2) + ysn = vector(b_atomn_1,b_atomn_2) + yr = vector(ys,vmulti(zmst,v_product(ys,zmst))) + yrn = vector(ysn,vmulti(zmst,v_product(ysn,zmst))) + zmsto = vcross_product(yr,yrn) + ozmst = v_product(zmst,zmsto) + #print v_product(yr,yrn)/(vabs(yr)*vabs(yrn)) + twist = math.acos(v_product(yr,yrn)/(vabs(yr)*vabs(yrn)))/3.15159*180 + if twist > 180: + twist = twist - 180 + elif twist < -180: + twist = twist + 180 + if ozmst > 0: + twist = twist + else: + twist = 0 - twist + Twist += str(twist) + " " + return Twist + +def Xun_twist(Vec_1, Vec_2, Vec_3, Vec_4): #Steven's implementation of Xun's code!! + #WARNING: Sign is not taken into account but under in vivo conditions, should be but an edge case! + b_atom_1 = [float(x)/vabs(Vec_1[0]) for x in Vec_1[0]] + b_atom_2 = [float(x)/vabs(Vec_2[0]) for x in Vec_2[0]] + b_atomn_1 = [float(x)/vabs(Vec_3[0]) for x in Vec_3[0]] + b_atomn_2 = [float(x)/vabs(Vec_4[0]) for x in Vec_4[0]] + b_center = vadd(b_atom_1,b_atom_2) + b_centern = vadd(b_atomn_1,b_atomn_2) + zmst=vector(b_center,b_centern) + ys = vector(b_atom_1,b_atom_2) + ysn = vector(b_atomn_1,b_atomn_2) + yr = vector(ys,vmulti(zmst,v_product(ys,zmst))) + yrn = vector(ysn,vmulti(zmst,v_product(ysn,zmst))) + #zmsto = vcross_product(yr,yrn) + #ozmst = v_product(zmst,zmsto) + #print v_product(yr,yrn)/(vabs(yr)*vabs(yrn)) + twist = math.acos(v_product(yr,yrn)/(vabs(yr)*vabs(yrn))) #/3.15159*180 #Conversion from radians to degrees? + return twist + +def Steven_twist(Vec_1, Vec_2, Vec_3, Vec_4): #original Steven's code + x1, y1, z1 = Vec_1[0].astype(float) + x2, y2, z2 = Vec_2[0].astype(float) + x3, y3, z3 = Vec_3[0].astype(float) + x4, y4, z4 = Vec_4[0].astype(float) + + # Calculate vector A, B, and M + Ax, Ay, Az = x2 - x1, y2 - y1, z2 - z1 + Bx, By, Bz = x4 - x3, y4 - y3, z4 - z3 + Mx, My, Mz = (x4 + x3)/2 - (x1 + x2)/2, (y4 + y3)/2 - (y1 + y2)/2, (z4 + z3)/2 - (z1 + z2)/2 + + # Calculate vector C and D + Cx, Cy, Cz = Ay*Mz - Az*My, Az*Mx - Ax*Mz, Ax*My - Ay*Mx + Dx, Dy, Dz = By*Mz - Bz*My, Bz*Mx - Bx*Mz, Bx*My - By*Mx + + # Calculate magnitudes of vectors C and D + Cm = np.sqrt(Cx**2 + Cy**2 + Cz**2) + Dm = np.sqrt(Dx**2 + Dy**2 + Dz**2) + + # Calculate dot product and theta + dot = (Cx*Dx + Cy*Dy + Cz*Dz) / (Cm * Dm) + theta = np.arccos(np.clip(dot, -1, 1)) + + # Define Ex, Ey, and Ez + Ex, Ey, Ez = Cy*Dz-Cz*Dy, Cz*Dx-Cx*Dz, Cx*Dy-Cy*Dx + dot_sign = Ex*Mx+Ey*My+Ez*Mz + + # Calculate the angle according to the provided formula + angle = theta - 2*(np.sign(dot_sign) < 0)*(theta - np.pi) + + return angle + +def diff_twist(Vec_1, Vec_2, Vec_3, Vec_4): + return Steven_twist(Vec_1, Vec_2, Vec_3, Vec_4) - Xun_twist(Vec_1, Vec_2, Vec_3, Vec_4) + +def test_twist(Vec_1, Vec_2, Vec_3, Vec_4): + return Steven_twist(Vec_1, Vec_2, Vec_3, Vec_4) + +if __name__=='__main__': + test_twist() diff --git a/open3SPN2/scripts/forces_setup.py b/open3SPN2/scripts/forces_setup.py new file mode 100644 index 0000000..6723edd --- /dev/null +++ b/open3SPN2/scripts/forces_setup.py @@ -0,0 +1,100 @@ +import openawsem +import open3SPN2 + +from functools import partial + +from openawsem.functionTerms import * +from openawsem.helperFunctions.myFunctions import * + +#Location of the AWSEM information folder, including fragment memories +AWSEM_folder = "/path/to/awsem/directory/for/protein/part" + +#File of fragment memory to be used +fragment = f"single_frags.mem" + +#Native (or other reference) file +reference = f"{AWSEM_folder}/crystal_structure-openmmawsem.pdb" + +def set_up_forces(s,protein, dna, computeQ, AWSEM = AWSEM_folder, fragment = fragment): + # apply forces + forces = {} + + for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + + #Add 3SPN2 forces + for force_name in open3SPN2.forces: + print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + + #Add AWSEM forces. Fragment memories are in the protein residue only AWSEM-created folder + frags_dir = AWSEM + openAWSEMforces = dict(Connectivity=openawsem.functionTerms.basicTerms.con_term, + Chain=openawsem.functionTerms.basicTerms.chain_term, + Chi=openawsem.functionTerms.basicTerms.chi_term, + Excl=openawsem.functionTerms.basicTerms.excl_term, + rama=openawsem.functionTerms.basicTerms.rama_term, + rama_pro=openawsem.functionTerms.basicTerms.rama_proline_term, + rama_ssweight = partial(openawsem.functionTerms.basicTerms.rama_ssweight_term, + k_rama_ssweight=2*8.368, + ssweight_file=f"{frags_dir}/ssweight"), + contact=openawsem.functionTerms.contactTerms.contact_term, + frag = partial(openawsem.functionTerms.templateTerms.fragment_memory_term, + frag_file_list_file=f"{frags_dir}/{fragment}", + UseSavedFragTable=False, + k_fm=0.04184), + beta1 = openawsem.functionTerms.hydrogenBondTerms.beta_term_1, + beta2 = openawsem.functionTerms.hydrogenBondTerms.beta_term_2, + beta3 = openawsem.functionTerms.hydrogenBondTerms.beta_term_3, + pap1 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_1, + ssweightFileName=f"{frags_dir}/ssweight"), + pap2 = partial(openawsem.functionTerms.hydrogenBondTerms.pap_term_2, + ssweightFileName=f"{frags_dir}/ssweight"), + DH = partial(openawsem.functionTerms.debyeHuckelTerms.debye_huckel_term, + chargeFile=f"{frags_dir}/charge.txt") + ) + + protein.setup_virtual_sites(s) + + #Add DNA-protein interaction forces + for force_name in open3SPN2.protein_dna_forces: + print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + + #OpenAWSEM forces with exclusions + for force_name in openAWSEMforces: + print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, withExclusion=False,periodic=False) + print(force_name, "pre-add #Exclusions", force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force_name, "post-add #Exclusions", force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + print(force_name, "pre-add #Exclusions", force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force_name, "post-add #Exclusions", force.getNumExclusions()) + #continue + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + + + if computeQ: + analysis = dict(Rg = openawsem.functionTerms.biasTerms.rg_term, + Q = partial(openawsem.functionTerms.biasTerms.q_value, reference_pdb_file = reference, forceGroup=1)) + for force_name in analysis: + print(force_name) + force = analysis[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + return forces diff --git a/open3SPN2/scripts/protein_DNA_analysis.py b/open3SPN2/scripts/protein_DNA_analysis.py new file mode 100644 index 0000000..90731db --- /dev/null +++ b/open3SPN2/scripts/protein_DNA_analysis.py @@ -0,0 +1,201 @@ +#!/usr/bin/env python3 +import os +import argparse +import mdtraj as md +import pandas as pd +import openmm +import open3SPN2 +import openawsem +from functools import partial +import importlib.util + +import openmm.app +import openmm.unit +import sys +import numpy as np + +import argparse + +def run(args): + trajectoryPath = os.path.abspath(args.trajectory) + if args.output is None: + outFile = os.path.join(os.path.dirname(trajectoryPath), "info.dat") + else: + outFile = os.path.join(os.path.dirname(trajectoryPath), args.output) + + simulation_platform = args.platform + platform = openmm.Platform.getPlatformByName(simulation_platform) + + #aries specific block + if simulation_platform == "OpenCL": + platform.setPropertyDefaultValue('OpenCLPlatformIndex', '0') + platform.setPropertyDefaultValue('DeviceIndex', args.device) + + # fix=open3SPN2.fixPDB(args.protein) + fix=open3SPN2.fixPDB(args.proteinDNA) + + #Create a table containing both the proteins and the DNA + complex_table=open3SPN2.pdb2table(fix) + + #Generate a coarse-grained model of the Protein molecules + protein_atoms=openawsem.Protein.CoarseGrain(complex_table) + + #Create the merged system + pdb=openmm.app.PDBFile(args.proteinDNA) + top=pdb.topology + coord=pdb.positions + forcefield=openmm.app.ForceField(openawsem.xml,open3SPN2.xml) + s=forcefield.createSystem(top) + + #Create the DNA and Protein Objects + dna=open3SPN2.DNA.fromCoarsePDB(args.proteinDNA) + with open('protein.seq') as ps: + protein_seq=ps.readlines()[0] + protein=openawsem.Protein.fromCoarsePDB(args.proteinDNA, + sequence=protein_seq) + dna.periodic=False + protein.periodic=False + + #Initialize the force dictionary + forceSetupFile = args.forces + #forces={} + + print(f"using force setup file from {forceSetupFile}") + spec = importlib.util.spec_from_file_location("forces", forceSetupFile) + # print(spec) + forces_file = importlib.util.module_from_spec(spec) + spec.loader.exec_module(forces_file) + forces = forces_file.set_up_forces(s,protein, dna, computeQ = True) + + #Initialize the simulation + temperature=300 * openmm.unit.kelvin + platform_name=args.platform #'Reference','CPU','CUDA', 'OpenCL' + integrator = openmm.LangevinIntegrator(temperature, + 1 / openmm.unit.picosecond, + 2 * openmm.unit.femtoseconds) + platform = openmm.Platform.getPlatformByName(platform_name) + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.context.setPositions(coord) + energy_unit=openmm.unit.kilojoule_per_mole + + trajectory = md.load(args.trajectory, top=args.proteinDNA) + + forceGroupTable = { + "Q": 1, + "Rg": 2, + # "Rg_bias": 5, + "Bond": 6, + "Angle": 7, + "Stacking": 8, + "Dihedral": 9, + "BasePair": 10, + "CrossStacking": 11, + "ExclusionDNA": 12, + "ElectrostaticsDNA": 13, + "ExclusionProteinDNA": 14, + "ElectrostaticsProteinDNA": 15, + # "Reserved_for_direct_protein_DNA_readout_interactions": 16, + # "Burial": 17, + # "Helix_orientation": 18, + # "Pulling": 19, + "Backbone": 20, + "Rama": 21, + "Contact": 22, + "Fragment": 23, + # "Membrane": 24, + # "ER": 25, + # "TBM_Q": 26, + "Beta": 27, + "Pap": 28, + "Helical": 29, + "Debye_Huckel": 30, + "AMH-Go": 31, + "Total_Energy": list(range(5, 32)) + } + print("Verify forceGroupTable in protein_DNA_analysis is set up correctly.") + print("Total Energy includes forceGroups from 5 to 31, both sides inclusive.") + showValue = ["Q", "Rg"] + showEnergy = [ + # "Rg_bias", + "Bond", + "Angle", + "Stacking", + "Dihedral", + "BasePair", + "CrossStacking", + "ExclusionDNA", + "ElectrostaticsDNA", + "ExclusionProteinDNA", + "ElectrostaticsProteinDNA", + # "Reserved_for_direct_protein_DNA_readout_interactions", + # "Burial", + # "Helix_orientation", + # "Pulling", + "Backbone", + "Rama", + "Contact", + "Fragment", + # "Membrane", + # "ER", + # "TBM_Q", + "Beta", + "Pap", + "Helical", + "Debye_Huckel", + "AMH-Go", + "Total_Energy" + ] + showAll = showValue + showEnergy + + print("Printing energies") + + with open(outFile, "w") as out: + line = " ".join(["{0:<8s}".format(i) for i in ["Steps"] + showAll]) + print(line) + out.write(line+"\n") + # for step, pdb in enumerate(pdb_trajectory): + # simulation.context.setPositions(pdb.positions) + for step in range(len(trajectory)): + simulation.context.setPositions(trajectory.openmm_positions(step)) + e = [] + for term in showAll: + if type(forceGroupTable[term]) == list: + g = set(forceGroupTable[term]) + elif forceGroupTable[term] == -1: + g = -1 + else: + g = {forceGroupTable[term]} + state = simulation.context.getState(getEnergy=True, groups=g) + # if term == "Q" or term == "Rg" or term == "Qc" or term == "Q_wat" or term == "Q_mem": + if term in showValue: + termEnergy = state.getPotentialEnergy().value_in_unit(openmm.unit.kilojoule_per_mole) + else: + termEnergy = state.getPotentialEnergy().value_in_unit(openmm.unit.kilocalories_per_mole) + e.append(termEnergy) + # print(*e) + line = " ".join([f"{step:<8}"] + ["{0:<8.2f}".format(i) for i in e]) + print(line) + out.write(line+"\n") + # print(forceGroupTable[term], state.getPotentialEnergy().value_in_unit(kilocalories_per_mole)) + +def main(): + parser = argparse.ArgumentParser() + parser.add_argument("proteinDNA", help="The name of the protein", default="./clean.pdb") + parser.add_argument("-t", "--trajectory", type=str, default="./output.dcd") + parser.add_argument("-o", "--output", type=str, default=None, help="The Name of file that show your energy.") + parser.add_argument("-p", "--platform", type=str, default="OpenCL", help="Could be OpenCL, CUDA and CPU") + parser.add_argument('--device',default='0') + parser.add_argument("-f", "--forces", default="forces_setup.py", type=str, help="forces setup file") + #parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory") #temporary placeholder + #parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary + args = parser.parse_args() + + with open('analysis_commandline_args.txt', 'a') as f: + f.write(' '.join(sys.argv)) + f.write('\n') + print(' '.join(sys.argv)) + + run(args) + +if __name__=="__main__": + main() \ No newline at end of file diff --git a/open3SPN2/scripts/protein_DNA_energy.py b/open3SPN2/scripts/protein_DNA_energy.py new file mode 100644 index 0000000..df402e9 --- /dev/null +++ b/open3SPN2/scripts/protein_DNA_energy.py @@ -0,0 +1,236 @@ +#!/usr/bin/env python +# coding: utf-8 + +# If you want to specify the package address +# you can add them to the PYTHONPATH environment variable. +# Also you can add them on the run time uncommenting the lines below +import sys +import os +# open3SPN2_HOME = '/Users/weilu/open3spn2/' +#openAWSEM_HOME = '/home/sl206/Programs/openawsem' +# sys.path.insert(0,open3SPN2_HOME) +#sys.path.insert(0,openAWSEM_HOME) + +import importlib.util + +#sys.path.append('/home/sl206/miniconda3/envs/openmm/lib/python3.6') +#sys.path.append('/home/sl206/miniconda3/envs/openmm/lib/python3.6/site-packages') +#sys.path.append('/home/sl206/miniconda3/pkgs') + +import argparse + +#Import openAWSEM, open3SPN2 and other libraries +import pandas as pd +import numpy as np +import openmm +#import openmm + +from functools import partial +import sys + +import open3SPN2 +import openawsem + +import openmm.app +import openmm.unit + + +def printEnergy(simulation, forces): + # #Total energy + energy_unit=openmm.unit.kilocalorie_per_mole + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + print('Caution! The energy terms with identical energy values are in the same forceGroup!') + print('TotalEnergy',round(energy,6),energy_unit.get_symbol()) + + # #Detailed energy + energies = {} + for force_name, force in forces.items(): + group=force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit) + + for force_name in forces.keys(): + print(force_name, round(energies[force_name],6),energy_unit.get_symbol()) + +def write(message, output): + with open(output, 'a') as f: + f.write(message) + f.write('\n') + + +def writeEnergy(simulation, forces, output): + # #Total energy + energy_unit=openmm.unit.kilocalorie_per_mole + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + print('TotalEnergy',round(energy,6),energy_unit.get_symbol()) + with open(output, 'a') as f: + f.write('Caution! The energy terms with identical energy values are in the same forceGroup! \n') + f.write(f'TotalEnergy {round(energy,6)} {energy_unit.get_symbol()}') + f.write('\n') + + # #Detailed energy + energies = {} + + for force_name, force in forces.items(): + group=force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit) + + for force_name in forces.keys(): + with open(output, 'a') as f: + f.write(f'{force_name} {round(energies[force_name],6)} {energy_unit.get_symbol()}') + f.write('\n') + +def savePDB(toPath, simulation, PDBfile_name): + state = simulation.context.getState(getPositions=True) + positions = state.getPositions() + with open(os.path.join(toPath, PDBfile_name), "w") as pdb_file: + openmm.app.PDBFile.writeFile(simulation.topology, positions, file=pdb_file) + +def run(args): + proteinDNA = args.proteinDNA + + pwd = os.getcwd() + toPath = os.path.abspath(args.to) + forceSetupFile = args.forces + + if args.to != "./": + # os.system(f"mkdir -p {args.to}") + os.makedirs(toPath, exist_ok=True) + os.system(f"cp {forceSetupFile} {toPath}/{forceSetupFile}") + + #Create the merged system + pdb=openmm.app.PDBFile(f'{proteinDNA}.pdb') + top=pdb.topology + coord=pdb.positions + forcefield=openmm.app.ForceField(openawsem.xml,open3SPN2.xml) + s=forcefield.createSystem(top) + + #Create the DNA and Protein Objects + dna=open3SPN2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') + #dna.computeTopology(template_from_X3DNA=True) + with open('protein.seq') as ps: + protein_sequence_one=ps.readlines()[0] + protein=openawsem.Protein.fromCoarsePDB(f'{proteinDNA}.pdb',sequence=protein_sequence_one) + dna.periodic=False + protein.periodic=False + #Don't activate this below. Appears not to apply if you have Protein. + #s=open3SPN2.System(dna, periodicBox=None) + + print(s.getForces()) + + #forces={} + + print(f"using force setup file from {forceSetupFile}") + spec = importlib.util.spec_from_file_location("forces", forceSetupFile) + # print(spec) + forces_file = importlib.util.module_from_spec(spec) + spec.loader.exec_module(forces_file) + forces = forces_file.set_up_forces(s,protein, dna, computeQ = False) + + # #Initialize Molecular Dynamics simulations + + temperature=args.tempStart * openmm.unit.kelvin + Tstart = args.tempStart + output = f"{toPath}/{args.output}" + platform_name=args.Platform #'Reference','CPU','CUDA', 'OpenCL' + + integrator = openmm.LangevinIntegrator(temperature, 1 / openmm.unit.picosecond, 2 * openmm.unit.femtoseconds) + platform = openmm.Platform.getPlatformByName(platform_name) + #platform.setPropertyDefaultValue('OpenCLPlatformIndex', '0') + #platform.setPropertyDefaultValue('DeviceIndex', args.device) + + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.context.setPositions(coord) + printEnergy(simulation, forces) + write("Starting structure", output) + writeEnergy(simulation, forces, output) + + #reporter_frequency = 1000 + #append = False + #print("reporter_frequency", reporter_frequency) + #pdb_reporter=openmm.app.PDBReporter(os.path.join(toPath, "movie.pdb"), reporter_frequency) + #dcd_reporter=openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), reporter_frequency, append=False) + #energy_reporter=openmm.app.StateDataReporter(sys.stdout, reporter_frequency, step=True,time=True, potentialEnergy=True, temperature=True) + #output_reporter=openmm.app.StateDataReporter(os.path.join(toPath, "output.log"), reporter_frequency, step=True,time=True, potentialEnergy=True, temperature=True) + #checkpoint_reporter=openmm.app.CheckpointReporter(os.path.join(toPath, "checkpoint.chk"), reporter_frequency) + #simulation.reporters.append(pdb_reporter) + #simulation.reporters.append(dcd_reporter) + #simulation.reporters.append(energy_reporter) + #simulation.reporters.append(output_reporter) + #simulation.reporters.append(checkpoint_reporter) + + # initial minimization block + print("minization start") + integrator = openmm.CustomIntegrator(0.001) + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.context.setPositions(coord) + print("Initial energies") + printEnergy(simulation, forces) + write("", output) + write("Initial energies", output) + writeEnergy(simulation, forces, output) + savePDB(toPath, simulation, PDBfile_name = "init.pdb") + simulation.minimizeEnergy() + print("Initial min energies") + printEnergy(simulation, forces) + write("", output) + write("Initial min energies", output) + writeEnergy(simulation, forces, output) + savePDB(toPath, simulation, PDBfile_name = "init_min.pdb") + dcd_reporter=openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), 1) + simulation.reporters.append(dcd_reporter) + simulation.step(1) + # MD minimization block + integrator = openmm.LangevinIntegrator(Tstart*openmm.unit.kelvin, 1/openmm.unit.picosecond, args.timeStep*openmm.unit.femtoseconds) + simulation = openmm.app.Simulation(top,s, integrator, platform) + #simulation.context.setPositions(coord) # set the initial positions of the atoms + print("Now T = 300 K energies") + init_min_pdb = openmm.app.PDBFile(os.path.join(toPath, "init_min.pdb")) + simulation.context.setPositions(init_min_pdb.positions) + simulation.context.setVelocitiesToTemperature(Tstart*openmm.unit.kelvin) + printEnergy(simulation, forces) + write("", output) + write("Now T = 300 K energies", output) + writeEnergy(simulation, forces, output) + simulation.minimizeEnergy() # first, minimize the energy to a local minimum to reduce any large forces that might be present + savePDB(toPath, simulation, PDBfile_name = "MD_min.pdb") + print("Now T = 300 K min energies") + printEnergy(simulation, forces) + write("", output) + write("Now T = 300 K min energies", output) + writeEnergy(simulation, forces, output) + simulation.step(1) + print("minization end") + write("minimization end", output) + +def main(): + # from run_parameter import * + parser = argparse.ArgumentParser( + description="This is a python3 script to\ + automatic copy the template file, \ + run simulations") + + parser.add_argument("proteinDNA", help="The name of the proteinDNA system") + parser.add_argument("--to", default="./", help="location of minimization output file") + parser.add_argument("--tempStart", type=float, default=300, help="Starting temperature") + #parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory (single or std)") #temporary placeholder + #parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary + parser.add_argument("-f", "--forces", type=str, default="forces_setup.py", help="forces setup file") #not temporary + parser.add_argument("-o", "--output", type=str, default="energy_output.log", help="Output file.") + parser.add_argument("-p", "--Platform", type=str, default="OpenCL", help="platform to use") + parser.add_argument("--timeStep", type=int, default=2) + args = parser.parse_args() + + + with open('energy_args.txt', 'a') as f: + f.write(' '.join(sys.argv)) + f.write('\n') + print(' '.join(sys.argv)) + + run(args) + +if __name__=="__main__": + main() diff --git a/open3SPN2/scripts/protein_DNA_run.py b/open3SPN2/scripts/protein_DNA_run.py new file mode 100644 index 0000000..0742071 --- /dev/null +++ b/open3SPN2/scripts/protein_DNA_run.py @@ -0,0 +1,232 @@ +import sys +import os + +#Import openAWSEM, open3SPN2 and other libraries +import pandas as pd +import numpy as np +import openmm + +from functools import partial + +import open3SPN2 +import openawsem + +import openmm.app +import openmm.unit + +import time + +import importlib.util + +import argparse + +def printEnergy(simulation, forces): + # #Total energy + energy_unit=openmm.unit.kilocalorie_per_mole + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + print('Caution! The energy terms with identical energy values are in the same forceGroup!') + print('TotalEnergy',round(energy,6),energy_unit.get_symbol()) + + # #Detailed energy + energies = {} + for force_name, force in forces.items(): + group=force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit) + + for force_name in forces.keys(): + print(force_name, round(energies[force_name],6),energy_unit.get_symbol()) + +def savePDB(toPath, simulation, PDBfile_name): + state = simulation.context.getState(getPositions=True) + positions = state.getPositions() + with open(os.path.join(toPath, PDBfile_name), "w") as pdb_file: + openmm.app.PDBFile.writeFile(simulation.topology, positions, file=pdb_file) + +def run(args): + simulation_platform = args.platform + platform = openmm.Platform.getPlatformByName(simulation_platform) + if simulation_platform == "CPU": + if args.thread != -1: + platform.setPropertyDefaultValue("Threads", str(args.thread)) + print(f"{simulation_platform}: {platform.getPropertyDefaultValue('Threads')} threads") + + #aries specific block + elif simulation_platform == "OpenCL": + platform.setPropertyDefaultValue('OpenCLPlatformIndex', '0') + platform.setPropertyDefaultValue('DeviceIndex', args.device) + + pwd = os.getcwd() + toPath = os.path.abspath(args.to) + forceSetupFile = args.forces + + if args.to != "./": + # os.system(f"mkdir -p {args.to}") + os.makedirs(toPath, exist_ok=True) + os.system(f"cp {forceSetupFile} {toPath}/{forceSetupFile}") + + checkPointPath = None if args.fromCheckPoint is None else os.path.abspath(args.fromCheckPoint) + + proteinDNA = args.proteinDNA + + pdb=openmm.app.PDBFile(f'{proteinDNA}.pdb') + top=pdb.topology + coord=pdb.positions + forcefield=openmm.app.ForceField(openawsem.xml,open3SPN2.xml) + s=forcefield.createSystem(top, removeCMMotion=not args.removeCMMotionRemover) + + #Create the DNA and Protein Objects + dna=open3SPN2.DNA.fromCoarsePDB(f'{proteinDNA}.pdb') + #dna.computeTopology(template_from_X3DNA=True) + with open('protein.seq') as ps: + protein_sequence_one=ps.readlines()[0] + protein=openawsem.Protein.fromCoarsePDB(f'{proteinDNA}.pdb',sequence=protein_sequence_one) + dna.periodic=False + protein.periodic=False + #Don't activate this below. Appears not to apply if you have Protein. + #s=open3SPN2.System(dna, periodicBox=None) + + #forces={} + + print(f"using force setup file from {forceSetupFile}") + spec = importlib.util.spec_from_file_location("forces", forceSetupFile) + # print(spec) + forces_file = importlib.util.module_from_spec(spec) + spec.loader.exec_module(forces_file) + forces = forces_file.set_up_forces(s,protein, dna, computeQ = False) + + # #Initialize Molecular Dynamics simulations + snapShotCount = args.Frames + stepsPerT = int(args.steps/snapShotCount) + Tstart = args.tempStart + Tend = args.tempEnd + if args.reportFrequency == -1: + if stepsPerT == 0: + reporter_frequency = 4000 + else: + reporter_frequency = stepsPerT + else: + reporter_frequency = args.reportFrequency + # reporter_frequency = 4000 + #temperature=300 * openmm.unit.kelvin + + if args.fromCheckPoint: + integrator = openmm.LangevinIntegrator(Tstart*openmm.unit.kelvin, 1/openmm.unit.picosecond, args.timeStep*openmm.unit.femtoseconds) + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.loadCheckpoint(checkPointPath) + else: + # initial minimization block + print("minization start") + integrator = openmm.CustomIntegrator(0.001) + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.context.setPositions(coord) + print("Initial energies") + printEnergy(simulation, forces) + savePDB(toPath, simulation, PDBfile_name = "init.pdb") + simulation.minimizeEnergy() + print("Initial min energies") + printEnergy(simulation, forces) + savePDB(toPath, simulation, PDBfile_name = "init_min.pdb") + dcd_reporter=openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), 1) + simulation.reporters.append(dcd_reporter) + simulation.step(1) + # MD minimization block + integrator = openmm.LangevinIntegrator(Tstart*openmm.unit.kelvin, 1/openmm.unit.picosecond, args.timeStep*openmm.unit.femtoseconds) + simulation = openmm.app.Simulation(top,s, integrator, platform) + #simulation.context.setPositions(coord) # set the initial positions of the atoms + print("Now T = 300 K energies") + init_min_pdb = openmm.app.PDBFile(os.path.join(toPath, "init_min.pdb")) + simulation.context.setPositions(init_min_pdb.positions) + simulation.context.setVelocitiesToTemperature(Tstart*openmm.unit.kelvin) + printEnergy(simulation, forces) + simulation.minimizeEnergy() # first, minimize the energy to a local minimum to reduce any large forces that might be present + savePDB(toPath, simulation, PDBfile_name = "MD_min.pdb") + print("Now T = 300 K min energies") + printEnergy(simulation, forces) + simulation.step(1) + print("minization end") + + #simulation = openmm.app.Simulation(top,s, integrator, platform) + + energy_unit=openmm.unit.kilocalorie_per_mole + #state = simulation.context.getState(getEnergy=True) + #energy = state.getPotentialEnergy().value_in_unit(energy_unit) + #print(energy) + # #Set initial positions + #simulation.context.setPositions(s.coord.getPositions()) + + print("reporter_frequency", reporter_frequency) + pdb_reporter=openmm.app.PDBReporter(os.path.join(toPath, "movie.pdb"), reporter_frequency) + dcd_reporter=openmm.app.DCDReporter(os.path.join(toPath, "output.dcd"), reporter_frequency, append=True) + energy_reporter=openmm.app.StateDataReporter(sys.stdout, reporter_frequency, step=True,time=True, potentialEnergy=True, temperature=True) + output_reporter=openmm.app.StateDataReporter(os.path.join(toPath, "output.log"), reporter_frequency, step=True,time=True, potentialEnergy=True, temperature=True, append=True) + checkpoint_reporter=openmm.app.CheckpointReporter(os.path.join(toPath, "checkpoint.chk"), reporter_frequency) + simulation.reporters.append(pdb_reporter) + simulation.reporters.append(dcd_reporter) + simulation.reporters.append(energy_reporter) + simulation.reporters.append(output_reporter) + simulation.reporters.append(checkpoint_reporter) + + print("Simulation Start") + if args.simulation_mode == 0: + simulation.step(int(args.steps)) + elif args.simulation_mode == 1: + deltaT = (Tend - Tstart) / snapShotCount + for i in range(snapShotCount): + integrator.setTemperature((Tstart + deltaT*i)*openmm.unit.kelvin) + simulation.step(stepsPerT) + print("Simulation finished") + + print("Analysis start") + #os.system(f"{sys.executable} protein_DNA_analysis.py {args.proteinDNA}.pdb -t {os.path.join(toPath, "output.dcd")} -a {args.AWSEM} -l {args.fragment} -o {os.path.join(toPath, "info.dat")}") + os.system(f"{sys.executable} protein_DNA_analysis.py {args.proteinDNA}.pdb -t {os.path.join(toPath, 'output.dcd')} -f {args.forces} -o {os.path.join(toPath, 'info.dat')}") + print("Analysis finished") + +def main(): + # from run_parameter import * + parser = argparse.ArgumentParser( + description="This is a python3 script to\ + automatic copy the template file, \ + run simulations") + + parser.add_argument("proteinDNA", help="The name of the proteinDNA system") + parser.add_argument("--to", default="./", help="location of movie file") + #parser.add_argument("-c", "--chain", type=str, default="-1") + parser.add_argument("-t", "--thread", type=int, default=-1, help="default is using all that is available") + parser.add_argument("-p", "--platform", type=str, default="OpenCL") + parser.add_argument("-s", "--steps", type=int, default=10000000, help="step size, default 10,000,000") + parser.add_argument("--tempStart", type=float, default=300, help="Starting temperature") + parser.add_argument("--tempEnd", type=float, default=300, help="Ending temperature") + parser.add_argument("--fromCheckPoint", type=str, default=None, help="The checkpoint file you want to start from") + parser.add_argument("-m", "--simulation_mode", type=int, default=0, + help="default 1,\ + 0: constant temperature,\ + 1: temperature annealing") + parser.add_argument("--subMode", type=int, default=-1) + #parser.add_argument("-f", "--forces", default="forces_setup.py") + #parser.add_argument("--parameters", default=None) + parser.add_argument("-r", "--reportFrequency", type=int, default=-1, help="default value step/400") + #parser.add_argument("--fromOpenMMPDB", action="store_true", default=False) + #parser.add_argument("--fasta", type=str, default="crystal_structure.fasta") + parser.add_argument("--timeStep", type=int, default=2) + #parser.add_argument("--includeLigands", action="store_true", default=False) + parser.add_argument('--Frames', type=int, default=400, help="Number of frames") + parser.add_argument('--device',default='0') + parser.add_argument("-f", "--forces", default="forces_setup.py", type=str, help="forces setup file") + parser.add_argument('--removeCMMotionRemover', action="store_true", default=False, help='Removes CMMotionRemover. Recommended for periodic boundary conditions and membrane simulations') + #parser.add_argument("-l", "--fragment", type=str, default="./frags.mem", help="Fragment memory (single or std)") #temporary placeholder + #parser.add_argument("-a", "--AWSEM", type=str, default="./", help="protein-only AWSEM folder, should have fragment library") #not temporary + args = parser.parse_args() + + + with open('commandline_args.txt', 'a') as f: + f.write(' '.join(sys.argv)) + f.write('\n') + print(' '.join(sys.argv)) + + run(args) + +if __name__=="__main__": + + main() From 5c51e84abf22d072205918cf5381351a116c7a08 Mon Sep 17 00:00:00 2001 From: Finley Clark <60708336+ftclark3@users.noreply.github.com> Date: Thu, 28 May 2026 15:46:09 -0500 Subject: [PATCH 39/50] Update cutoff_distance to use nanometer units --- open3SPN2/force/dna.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/open3SPN2/force/dna.py b/open3SPN2/force/dna.py index 8fe52ca..1419193 100644 --- a/open3SPN2/force/dna.py +++ b/open3SPN2/force/dna.py @@ -516,7 +516,7 @@ def reset(self): ldby = ldby.in_units_of(unit.nanometer) if self.cutoff_distance == None: - cutoff_distance = 5 # for backward compatibility + cutoff_distance = 5 * unit.nanometer # for backward compatibility else: cutoff_distance = self.cutoff_distance @@ -683,4 +683,4 @@ def defineInteraction(self): total_mass += mass if total_mass == 0: - raise ValueError("No atoms were selected for the group constraint; check appliedToResidues.") \ No newline at end of file + raise ValueError("No atoms were selected for the group constraint; check appliedToResidues.") From 697ae3570738d79207f1d6627fb6206ddd11836c Mon Sep 17 00:00:00 2001 From: Finley Clark <60708336+ftclark3@users.noreply.github.com> Date: Thu, 28 May 2026 15:48:21 -0500 Subject: [PATCH 40/50] Update protein_dna.py --- open3SPN2/force/protein_dna.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/open3SPN2/force/protein_dna.py b/open3SPN2/force/protein_dna.py index 263073d..f896889 100644 --- a/open3SPN2/force/protein_dna.py +++ b/open3SPN2/force/protein_dna.py @@ -127,7 +127,7 @@ def reset(self): electrostaticForce.addGlobalParameter('inter_denominator', denominator) if self.cutoff_distance == None: - cutoff_distance = 4 # for backward compatibility + cutoff_distance = 4 * unit.nanometer # for backward compatibility else: cutoff_distance = self.cutoff_distance @@ -533,4 +533,4 @@ def defineInteraction(self): else: self.force.addGroup(CA_index) self.force.addGroup([int(atom.index) for atom in S_atoms.itertuples()]) - self.force.addBond([0, 1]) \ No newline at end of file + self.force.addBond([0, 1]) From 68b0c881371730cb67e309f58033929070763da4 Mon Sep 17 00:00:00 2001 From: Finley Clark Date: Mon, 1 Jun 2026 12:44:59 -0500 Subject: [PATCH 41/50] setting up new branch --- .gitattributes | 1 + .github/ISSUE_TEMPLATE/bug_report.md | 38 + .github/ISSUE_TEMPLATE/feature_request.md | 20 + .github/workflows/main.yaml | 56 + .gitignore | 128 + .readthedocs.yaml | 29 + .readthedocs_environment.yaml | 7 + 3SPN_2C.pdf | Bin 0 -> 157491 bytes Documentation.pdf | Bin 0 -> 77276 bytes LICENSE.txt | 23 + README.md | 38 + docs/Makefile | 19 + docs/source/api.rst | 99 + docs/source/conf.py | 203 + docs/source/index.rst | 21 + docs/source/installation.rst | 32 + docs/source/tutorial.rst | 511 + environment.yml | 15 + examples/DNA_analysis.py | 158 + examples/Protein_DNA/1lmb.pdb | 2758 ++++ examples/Protein_DNA/Atomic.a.pdb | 23 + examples/Protein_DNA/Atomic.c.pdb | 21 + examples/Protein_DNA/Atomic.g.pdb | 24 + examples/Protein_DNA/Atomic.i.pdb | 23 + examples/Protein_DNA/Atomic.p.pdb | 11 + examples/Protein_DNA/Atomic.t.pdb | 22 + examples/Protein_DNA/Atomic.u.pdb | 21 + examples/Protein_DNA/Atomic_A.pdb | 23 + examples/Protein_DNA/Atomic_C.pdb | 21 + examples/Protein_DNA/Atomic_G.pdb | 24 + examples/Protein_DNA/Atomic_I.pdb | 23 + examples/Protein_DNA/Atomic_P.pdb | 11 + examples/Protein_DNA/Atomic_T.pdb | 22 + examples/Protein_DNA/Atomic_U.pdb | 21 + examples/Protein_DNA/Protein_DNA_example.py | 186 + .../Protein_DNA/Protein_DNA_example_CPU.ipynb | 541 + .../Protein_DNA_example_OpenCL.ipynb | 539 + examples/Protein_DNA/anti_HB | 41 + examples/Protein_DNA/anti_NHB | 41 + examples/Protein_DNA/anti_one | 20 + examples/Protein_DNA/burial_gamma.dat | 20 + .../cbd_cbd_real_contact_symmetric.csv | 362 + examples/Protein_DNA/clean.pdb | 1171 ++ examples/Protein_DNA/fixed.pdb | 4071 ++++++ examples/Protein_DNA/fixed_C.gro | 1354 ++ examples/Protein_DNA/fixed_D.gro | 1445 ++ examples/Protein_DNA/gamma.dat | 421 + examples/Protein_DNA/membrane_gamma.dat | 421 + .../Protein_DNA/membrane_gamma_original.dat | 421 + .../membrane_gamma_original_x200.dat | 421 + .../Protein_DNA/membrane_gamma_rescaled.dat | 421 + examples/Protein_DNA/output.dcd | Bin 0 -> 141036 bytes examples/Protein_DNA/para_HB | 41 + examples/Protein_DNA/para_one | 20 + examples/Protein_DNA/protein.seq | 1 + examples/Protein_DNA/ref_frames.dat | 201 + examples/Protein_DNA/single_frags.mem | 6 + examples/Protein_DNA/single_frags.npy | Bin 0 -> 17520945 bytes examples/Protein_DNA/temp_parameters.par | 43 + examples/Protein_DNA/temp_temp.pdb | 238 + examples/Protein_DNA/temp_template.pdb | 3282 +++++ examples/TwistingBias/1le5.pdb | 11106 ++++++++++++++++ examples/TwistingBias/Twisting_Bias.ipynb | 811 ++ examples/TwistingBias/motor.xml | 11 + examples/from_PDB/1lmb.pdb | 2758 ++++ examples/from_PDB/Atomic.a.pdb | 23 + examples/from_PDB/Atomic.c.pdb | 21 + examples/from_PDB/Atomic.g.pdb | 24 + examples/from_PDB/Atomic.i.pdb | 23 + examples/from_PDB/Atomic.p.pdb | 11 + examples/from_PDB/Atomic.t.pdb | 22 + examples/from_PDB/Atomic.u.pdb | 21 + examples/from_PDB/Atomic_A.pdb | 23 + examples/from_PDB/Atomic_C.pdb | 21 + examples/from_PDB/Atomic_G.pdb | 24 + examples/from_PDB/Atomic_I.pdb | 23 + examples/from_PDB/Atomic_P.pdb | 11 + examples/from_PDB/Atomic_T.pdb | 22 + examples/from_PDB/Atomic_U.pdb | 21 + examples/from_PDB/Simulation_from_PDB.ipynb | 806 ++ examples/from_PDB/anti_HB | 41 + examples/from_PDB/anti_NHB | 41 + examples/from_PDB/anti_one | 20 + examples/from_PDB/burial_gamma.dat | 20 + .../cbd_cbd_real_contact_symmetric.csv | 362 + examples/from_PDB/clean.pdb | 1171 ++ examples/from_PDB/gamma.dat | 421 + examples/from_PDB/membrane_gamma.dat | 421 + examples/from_PDB/membrane_gamma_original.dat | 421 + .../from_PDB/membrane_gamma_original_x200.dat | 421 + examples/from_PDB/membrane_gamma_rescaled.dat | 421 + examples/from_PDB/output.dcd | Bin 0 -> 141036 bytes examples/from_PDB/para_HB | 41 + examples/from_PDB/para_one | 20 + examples/from_PDB/protein.seq | 1 + examples/from_PDB/ref_frames.dat | 201 + examples/from_PDB/temp_parameters.par | 43 + examples/from_PDB/temp_temp.pdb | 238 + examples/from_PDB/temp_template.pdb | 3282 +++++ examples/from_sequence/Atomic.a.pdb | 23 + examples/from_sequence/Atomic.c.pdb | 21 + examples/from_sequence/Atomic.g.pdb | 24 + examples/from_sequence/Atomic.i.pdb | 23 + examples/from_sequence/Atomic.p.pdb | 11 + examples/from_sequence/Atomic.t.pdb | 22 + examples/from_sequence/Atomic.u.pdb | 21 + examples/from_sequence/Atomic_A.pdb | 23 + examples/from_sequence/Atomic_C.pdb | 21 + examples/from_sequence/Atomic_G.pdb | 24 + examples/from_sequence/Atomic_I.pdb | 23 + examples/from_sequence/Atomic_P.pdb | 11 + examples/from_sequence/Atomic_T.pdb | 22 + examples/from_sequence/Atomic_U.pdb | 21 + .../Simulation_from_sequence.ipynb | 246 + examples/from_sequence/initial.pdb | 190 + examples/from_sequence/output.dcd | 0 examples/from_sequence/ref_frames.dat | 321 + examples/from_sequence/temp_parameters.par | 67 + examples/from_sequence/temp_temp.pdb | 382 + examples/from_sequence/temp_template.pdb | 5250 ++++++++ meta.yaml | 45 + open3SPN2/3SPN2.conf | 355 + open3SPN2/3SPN2.xml | 74 + open3SPN2/DNA_atomic.csv | 132 + open3SPN2/__init__.py | 4 + open3SPN2/_version.py | 683 + open3SPN2/ff3SPN2.py | 705 + open3SPN2/force/__init__.py | 17 + open3SPN2/force/dna.py | 549 + open3SPN2/force/protein_dna.py | 329 + open3SPN2/force/template.py | 63 + open3SPN2/function_terms.py | 41 + open3SPN2/geometry.py | 100 + open3SPN2/parser/__init__.py | 7 + open3SPN2/parser/log.py | 26 + open3SPN2/parser/pdb.py | 131 + open3SPN2/parser/xyz.py | 27 + setup.cfg | 30 + setup.py | 55 + tests/1svc/1svc.pdb | 5894 ++++++++ tests/__init__.py | 2 + tests/adna/README | 5 + tests/adna/adna.in | 78 + tests/adna/adna_conf.in | 896 ++ tests/adna/adna_conf_anotated.in | 896 ++ tests/adna/in00_conf.xyz | 192 + tests/adna/in00_cvmd.psf | 421 + tests/adna/log.cite | 16 + tests/adna/log.lammps | 6 + tests/adna/seq | 2 + tests/adna/sim.log | 152 + tests/adna/sim_harmonic.log | 146 + tests/adna/sim_stacking.log | 146 + tests/adna/traj.xyz | 4992 +++++++ tests/bdna/README | 3 + tests/bdna/bdna.in | 78 + tests/bdna/bdna_conf.in | 896 ++ tests/bdna/in00_conf.xyz | 192 + tests/bdna/in00_cvmd.psf | 421 + tests/bdna/log.cite | 16 + tests/bdna/log.lammps | 6 + tests/bdna/seq | 2 + tests/bdna/sim.log | 152 + tests/bdna/sim_harmonic.log | 146 + tests/bdna/sim_stacking.log | 146 + tests/bdna/traj.xyz | 4992 +++++++ tests/bdna_curv/Atomic.a.pdb | 23 + tests/bdna_curv/Atomic.c.pdb | 21 + tests/bdna_curv/Atomic.g.pdb | 24 + tests/bdna_curv/Atomic.i.pdb | 23 + tests/bdna_curv/Atomic.p.pdb | 11 + tests/bdna_curv/Atomic.t.pdb | 22 + tests/bdna_curv/Atomic.u.pdb | 21 + tests/bdna_curv/Atomic_A.pdb | 23 + tests/bdna_curv/Atomic_C.pdb | 21 + tests/bdna_curv/Atomic_G.pdb | 24 + tests/bdna_curv/Atomic_I.pdb | 23 + tests/bdna_curv/Atomic_P.pdb | 11 + tests/bdna_curv/Atomic_T.pdb | 22 + tests/bdna_curv/Atomic_U.pdb | 21 + tests/bdna_curv/README | 10 + tests/bdna_curv/atomistic.pdb | 2626 ++++ tests/bdna_curv/bdna_curv.in | 78 + tests/bdna_curv/bdna_curv_conf.in | 1006 ++ tests/bdna_curv/bp_step.par | 35 + tests/bdna_curv/dna_conf.in | 192 + tests/bdna_curv/in00_angl.list | 246 + tests/bdna_curv/in00_bond.list | 188 + tests/bdna_curv/in00_conf.crd | 192 + tests/bdna_curv/in00_conf.xyz | 192 + tests/bdna_curv/in00_conf.xyz_backup | 192 + tests/bdna_curv/in00_cvmd.psf | 483 + tests/bdna_curv/in00_dihe.list | 244 + tests/bdna_curv/log.cite | 16 + tests/bdna_curv/log.lammps | 0 tests/bdna_curv/ref_frames.dat | 161 + tests/bdna_curv/seq | 2 + tests/bdna_curv/sim.log | 152 + tests/bdna_curv/sim_harmonic.log | 146 + tests/bdna_curv/sim_stacking.log | 146 + tests/bdna_curv/traj.xyz | 4992 +++++++ tests/conftest.py | 5 + tests/test_IO.py | 120 + tests/test_cases.csv | 48 + tests/test_energies.py | 138 + versioneer.py | 2277 ++++ 206 files changed, 88732 insertions(+) create mode 100644 .gitattributes create mode 100644 .github/ISSUE_TEMPLATE/bug_report.md create mode 100644 .github/ISSUE_TEMPLATE/feature_request.md create mode 100644 .github/workflows/main.yaml create mode 100644 .gitignore create mode 100644 .readthedocs.yaml create mode 100644 .readthedocs_environment.yaml create mode 100644 3SPN_2C.pdf create mode 100644 Documentation.pdf create mode 100644 LICENSE.txt create mode 100644 README.md create mode 100644 docs/Makefile create mode 100644 docs/source/api.rst create mode 100644 docs/source/conf.py create mode 100644 docs/source/index.rst create mode 100644 docs/source/installation.rst create mode 100644 docs/source/tutorial.rst create mode 100644 environment.yml create mode 100644 examples/DNA_analysis.py create mode 100644 examples/Protein_DNA/1lmb.pdb create mode 100644 examples/Protein_DNA/Atomic.a.pdb create mode 100644 examples/Protein_DNA/Atomic.c.pdb create mode 100644 examples/Protein_DNA/Atomic.g.pdb create mode 100644 examples/Protein_DNA/Atomic.i.pdb create mode 100644 examples/Protein_DNA/Atomic.p.pdb create mode 100644 examples/Protein_DNA/Atomic.t.pdb create mode 100644 examples/Protein_DNA/Atomic.u.pdb create mode 100644 examples/Protein_DNA/Atomic_A.pdb create mode 100644 examples/Protein_DNA/Atomic_C.pdb create mode 100644 examples/Protein_DNA/Atomic_G.pdb create mode 100644 examples/Protein_DNA/Atomic_I.pdb create mode 100644 examples/Protein_DNA/Atomic_P.pdb create mode 100644 examples/Protein_DNA/Atomic_T.pdb create mode 100644 examples/Protein_DNA/Atomic_U.pdb create mode 100644 examples/Protein_DNA/Protein_DNA_example.py create mode 100644 examples/Protein_DNA/Protein_DNA_example_CPU.ipynb create mode 100644 examples/Protein_DNA/Protein_DNA_example_OpenCL.ipynb create mode 100644 examples/Protein_DNA/anti_HB create mode 100644 examples/Protein_DNA/anti_NHB create mode 100644 examples/Protein_DNA/anti_one create mode 100644 examples/Protein_DNA/burial_gamma.dat create mode 100644 examples/Protein_DNA/cbd_cbd_real_contact_symmetric.csv create mode 100644 examples/Protein_DNA/clean.pdb create mode 100644 examples/Protein_DNA/fixed.pdb create mode 100644 examples/Protein_DNA/fixed_C.gro create mode 100644 examples/Protein_DNA/fixed_D.gro create mode 100644 examples/Protein_DNA/gamma.dat create mode 100755 examples/Protein_DNA/membrane_gamma.dat create mode 100755 examples/Protein_DNA/membrane_gamma_original.dat create mode 100644 examples/Protein_DNA/membrane_gamma_original_x200.dat create mode 100644 examples/Protein_DNA/membrane_gamma_rescaled.dat create mode 100644 examples/Protein_DNA/output.dcd create mode 100644 examples/Protein_DNA/para_HB create mode 100644 examples/Protein_DNA/para_one create mode 100644 examples/Protein_DNA/protein.seq create mode 100644 examples/Protein_DNA/ref_frames.dat create mode 100644 examples/Protein_DNA/single_frags.mem create mode 100644 examples/Protein_DNA/single_frags.npy create mode 100644 examples/Protein_DNA/temp_parameters.par create mode 100644 examples/Protein_DNA/temp_temp.pdb create mode 100644 examples/Protein_DNA/temp_template.pdb create mode 100644 examples/TwistingBias/1le5.pdb create mode 100644 examples/TwistingBias/Twisting_Bias.ipynb create mode 100644 examples/TwistingBias/motor.xml create mode 100644 examples/from_PDB/1lmb.pdb create mode 100644 examples/from_PDB/Atomic.a.pdb create mode 100644 examples/from_PDB/Atomic.c.pdb create mode 100644 examples/from_PDB/Atomic.g.pdb create mode 100644 examples/from_PDB/Atomic.i.pdb create mode 100644 examples/from_PDB/Atomic.p.pdb create mode 100644 examples/from_PDB/Atomic.t.pdb create mode 100644 examples/from_PDB/Atomic.u.pdb create mode 100644 examples/from_PDB/Atomic_A.pdb create mode 100644 examples/from_PDB/Atomic_C.pdb create mode 100644 examples/from_PDB/Atomic_G.pdb create mode 100644 examples/from_PDB/Atomic_I.pdb create mode 100644 examples/from_PDB/Atomic_P.pdb create mode 100644 examples/from_PDB/Atomic_T.pdb create mode 100644 examples/from_PDB/Atomic_U.pdb create mode 100644 examples/from_PDB/Simulation_from_PDB.ipynb create mode 100644 examples/from_PDB/anti_HB create mode 100644 examples/from_PDB/anti_NHB create mode 100644 examples/from_PDB/anti_one create mode 100644 examples/from_PDB/burial_gamma.dat create mode 100644 examples/from_PDB/cbd_cbd_real_contact_symmetric.csv create mode 100644 examples/from_PDB/clean.pdb create mode 100644 examples/from_PDB/gamma.dat create mode 100755 examples/from_PDB/membrane_gamma.dat create mode 100755 examples/from_PDB/membrane_gamma_original.dat create mode 100644 examples/from_PDB/membrane_gamma_original_x200.dat create mode 100644 examples/from_PDB/membrane_gamma_rescaled.dat create mode 100644 examples/from_PDB/output.dcd create mode 100644 examples/from_PDB/para_HB create mode 100644 examples/from_PDB/para_one create mode 100644 examples/from_PDB/protein.seq create mode 100644 examples/from_PDB/ref_frames.dat create mode 100644 examples/from_PDB/temp_parameters.par create mode 100644 examples/from_PDB/temp_temp.pdb create mode 100644 examples/from_PDB/temp_template.pdb create mode 100644 examples/from_sequence/Atomic.a.pdb create mode 100644 examples/from_sequence/Atomic.c.pdb create mode 100644 examples/from_sequence/Atomic.g.pdb create mode 100644 examples/from_sequence/Atomic.i.pdb create mode 100644 examples/from_sequence/Atomic.p.pdb create mode 100644 examples/from_sequence/Atomic.t.pdb create mode 100644 examples/from_sequence/Atomic.u.pdb create mode 100644 examples/from_sequence/Atomic_A.pdb create mode 100644 examples/from_sequence/Atomic_C.pdb create mode 100644 examples/from_sequence/Atomic_G.pdb create mode 100644 examples/from_sequence/Atomic_I.pdb create mode 100644 examples/from_sequence/Atomic_P.pdb create mode 100644 examples/from_sequence/Atomic_T.pdb create mode 100644 examples/from_sequence/Atomic_U.pdb create mode 100644 examples/from_sequence/Simulation_from_sequence.ipynb create mode 100644 examples/from_sequence/initial.pdb create mode 100644 examples/from_sequence/output.dcd create mode 100644 examples/from_sequence/ref_frames.dat create mode 100644 examples/from_sequence/temp_parameters.par create mode 100644 examples/from_sequence/temp_temp.pdb create mode 100644 examples/from_sequence/temp_template.pdb create mode 100644 meta.yaml create mode 100644 open3SPN2/3SPN2.conf create mode 100644 open3SPN2/3SPN2.xml create mode 100644 open3SPN2/DNA_atomic.csv create mode 100644 open3SPN2/__init__.py create mode 100644 open3SPN2/_version.py create mode 100644 open3SPN2/ff3SPN2.py create mode 100644 open3SPN2/force/__init__.py create mode 100644 open3SPN2/force/dna.py create mode 100644 open3SPN2/force/protein_dna.py create mode 100644 open3SPN2/force/template.py create mode 100644 open3SPN2/function_terms.py create mode 100644 open3SPN2/geometry.py create mode 100644 open3SPN2/parser/__init__.py create mode 100644 open3SPN2/parser/log.py create mode 100644 open3SPN2/parser/pdb.py create mode 100644 open3SPN2/parser/xyz.py create mode 100644 setup.cfg create mode 100644 setup.py create mode 100644 tests/1svc/1svc.pdb create mode 100644 tests/__init__.py create mode 100644 tests/adna/README create mode 100644 tests/adna/adna.in create mode 100644 tests/adna/adna_conf.in create mode 100644 tests/adna/adna_conf_anotated.in create mode 100644 tests/adna/in00_conf.xyz create mode 100644 tests/adna/in00_cvmd.psf create mode 100644 tests/adna/log.cite create mode 100644 tests/adna/log.lammps create mode 100644 tests/adna/seq create mode 100644 tests/adna/sim.log create mode 100644 tests/adna/sim_harmonic.log create mode 100644 tests/adna/sim_stacking.log create mode 100644 tests/adna/traj.xyz create mode 100644 tests/bdna/README create mode 100644 tests/bdna/bdna.in create mode 100644 tests/bdna/bdna_conf.in create mode 100644 tests/bdna/in00_conf.xyz create mode 100644 tests/bdna/in00_cvmd.psf create mode 100644 tests/bdna/log.cite create mode 100644 tests/bdna/log.lammps create mode 100644 tests/bdna/seq create mode 100644 tests/bdna/sim.log create mode 100644 tests/bdna/sim_harmonic.log create mode 100644 tests/bdna/sim_stacking.log create mode 100644 tests/bdna/traj.xyz create mode 100644 tests/bdna_curv/Atomic.a.pdb create mode 100644 tests/bdna_curv/Atomic.c.pdb create mode 100644 tests/bdna_curv/Atomic.g.pdb create mode 100644 tests/bdna_curv/Atomic.i.pdb create mode 100644 tests/bdna_curv/Atomic.p.pdb create mode 100644 tests/bdna_curv/Atomic.t.pdb create mode 100644 tests/bdna_curv/Atomic.u.pdb create mode 100644 tests/bdna_curv/Atomic_A.pdb create mode 100644 tests/bdna_curv/Atomic_C.pdb create mode 100644 tests/bdna_curv/Atomic_G.pdb create mode 100644 tests/bdna_curv/Atomic_I.pdb create mode 100644 tests/bdna_curv/Atomic_P.pdb create mode 100644 tests/bdna_curv/Atomic_T.pdb create mode 100644 tests/bdna_curv/Atomic_U.pdb create mode 100644 tests/bdna_curv/README create mode 100644 tests/bdna_curv/atomistic.pdb create mode 100644 tests/bdna_curv/bdna_curv.in create mode 100644 tests/bdna_curv/bdna_curv_conf.in create mode 100644 tests/bdna_curv/bp_step.par create mode 100644 tests/bdna_curv/dna_conf.in create mode 100644 tests/bdna_curv/in00_angl.list create mode 100644 tests/bdna_curv/in00_bond.list create mode 100644 tests/bdna_curv/in00_conf.crd create mode 100644 tests/bdna_curv/in00_conf.xyz create mode 100644 tests/bdna_curv/in00_conf.xyz_backup create mode 100644 tests/bdna_curv/in00_cvmd.psf create mode 100644 tests/bdna_curv/in00_dihe.list create mode 100644 tests/bdna_curv/log.cite create mode 100644 tests/bdna_curv/log.lammps create mode 100644 tests/bdna_curv/ref_frames.dat create mode 100644 tests/bdna_curv/seq create mode 100644 tests/bdna_curv/sim.log create mode 100644 tests/bdna_curv/sim_harmonic.log create mode 100644 tests/bdna_curv/sim_stacking.log create mode 100644 tests/bdna_curv/traj.xyz create mode 100644 tests/conftest.py create mode 100644 tests/test_IO.py create mode 100644 tests/test_cases.csv create mode 100644 tests/test_energies.py create mode 100644 versioneer.py diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 0000000..f89001e --- /dev/null +++ b/.gitattributes @@ -0,0 +1 @@ +open3SPN2/_version.py export-subst diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md new file mode 100644 index 0000000..dd84ea7 --- /dev/null +++ b/.github/ISSUE_TEMPLATE/bug_report.md @@ -0,0 +1,38 @@ +--- +name: Bug report +about: Create a report to help us improve +title: '' +labels: '' +assignees: '' + +--- + +**Describe the bug** +A clear and concise description of what the bug is. + +**To Reproduce** +Steps to reproduce the behavior: +1. Go to '...' +2. Click on '....' +3. Scroll down to '....' +4. See error + +**Expected behavior** +A clear and concise description of what you expected to happen. + +**Screenshots** +If applicable, add screenshots to help explain your problem. + +**Desktop (please complete the following information):** + - OS: [e.g. iOS] + - Browser [e.g. chrome, safari] + - Version [e.g. 22] + +**Smartphone (please complete the following information):** + - Device: [e.g. iPhone6] + - OS: [e.g. iOS8.1] + - Browser [e.g. stock browser, safari] + - Version [e.g. 22] + +**Additional context** +Add any other context about the problem here. diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md new file mode 100644 index 0000000..bbcbbe7 --- /dev/null +++ b/.github/ISSUE_TEMPLATE/feature_request.md @@ -0,0 +1,20 @@ +--- +name: Feature request +about: Suggest an idea for this project +title: '' +labels: '' +assignees: '' + +--- + +**Is your feature request related to a problem? Please describe.** +A clear and concise description of what the problem is. Ex. I'm always frustrated when [...] + +**Describe the solution you'd like** +A clear and concise description of what you want to happen. + +**Describe alternatives you've considered** +A clear and concise description of any alternative solutions or features you've considered. + +**Additional context** +Add any other context or screenshots about the feature request here. diff --git a/.github/workflows/main.yaml b/.github/workflows/main.yaml new file mode 100644 index 0000000..9f71472 --- /dev/null +++ b/.github/workflows/main.yaml @@ -0,0 +1,56 @@ +name: CI + +on: + push: + branches: + - dev + - main + pull_request: + branches: + - dev + - main + +jobs: + test: + + runs-on: ubuntu-latest + + strategy: + matrix: + python-version: ["3.11"] # Note: Make sure all dependencies are compatible with this Python version + + steps: + - uses: actions/checkout@v4 + + - name: Set up Conda + uses: conda-incubator/setup-miniconda@v2 + with: + miniconda-version: "latest" + channels: conda-forge,defaults + + - name: Create and activate Conda environment + shell: bash -l {0} + run: | + conda env create -f environment.yml + + + - name: Install package + shell: bash -l {0} + run: | + conda activate open3spn2 + pip install -e . + + - name: Run tests with pytest + shell: bash -l {0} + run: | + conda activate open3spn2 + pytest --skip-platform=opencl tests/ + + - name: Slack Notification (on failure) + if: failure() + uses: act10ns/slack@v2 + with: + status: ${{ job.status }} + steps: ${{ toJson(steps) }} + env: + SLACK_WEBHOOK_URL: ${{ secrets.SLACK_WEBHOOK_URL }} \ No newline at end of file diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..e841d22 --- /dev/null +++ b/.gitignore @@ -0,0 +1,128 @@ +# Byte-compiled / optimized / DLL files +__pycache__/ +*.py[cod] +*$py.class + +# C extensions +*.so +*,o + +# Distribution / packaging +.Python +build/ +develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +wheels/ +pip-wheel-metadata/ +share/python-wheels/ +scratch/ +*.egg-info/ +.installed.cfg +*.egg +MANIFEST + +# PyInstaller +# Usually these files are written by a python script from a template +# before PyInstaller builds the exe, so as to inject date/other infos into it. +*.manifest +*.spec + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt + +# Unit test / coverage reports +htmlcov/ +.tox/ +.nox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*.cover +.hypothesis/ +.pytest_cache/ + +# Translations +*.mo +*.pot + +# Django stuff: +#*.log +local_settings.py +db.sqlite3 + +# Flask stuff: +instance/ +.webassets-cache + +# Scrapy stuff: +.scrapy + +# Sphinx documentation +docs/_build/ + +# PyBuilder +target/ + +# Jupyter Notebook +.ipynb_checkpoints + +# IPython +profile_default/ +ipython_config.py + +# pyenv +.python-version + +# celery beat schedule file +celerybeat-schedule + +# SageMath parsed files +*.sage.py + +# Environments +.env +.venv +env/ +venv/ +ENV/ +env.bak/ +venv.bak/ + +# Spyder project settings +.spyderproject +.spyproject + +# Rope project settings +.ropeproject + +# mkdocs documentation +/site + +# mypy +.mypy_cache/ +.dmypy.json +dmypy.json + +# Pyre type checker +.pyre/ + +#Scratch files +*Scratch.ipynb + +#IDE +.vscode +.idea + +#Benchmark tests +Tests/Benchmark diff --git a/.readthedocs.yaml b/.readthedocs.yaml new file mode 100644 index 0000000..1eb6d16 --- /dev/null +++ b/.readthedocs.yaml @@ -0,0 +1,29 @@ +# .readthedocs.yml +# Read the Docs configuration file +# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details + +# Required +version: 2 + +# Build documentation in the docs/ directory with Sphinx +sphinx: + builder: html + configuration: docs/source/conf.py + +# Build documentation with MkDocs +#mkdocs: +# configuration: mkdocs.yml + +# Optionally build your docs in additional formats such as PDF and ePub +formats: all + +# Optionally set the version of Python and requirements required to build your docs +python: + 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For this example you need to download the structure of the Lambda repressor-operator complex `1mlb.pdb `_. You will also need to have installed the `openAWSEM `_ library. + +.. code:: ipython3 + + # If you want to specify the package address + # you can add them to the PYTHONPATH environment variable. + # Also you can add them on the run time uncommenting the lines below + # import sys + # open3SPN2_HOME = '/Users/weilu/open3spn2/' + # openAWSEM_HOME = '/Users/weilu/openmmawsem/' + # sys.path.insert(0,open3SPN2_HOME) + # sys.path.insert(0,openAWSEM_HOME) + +.. code:: ipython3 + + #Import openAWSEM, open3SPN2 and other libraries + import open3SPN2 + import ffAWSEM + + import pandas + import numpy as np + import simtk.openmm + + from functools import partial + import sys + +.. code:: ipython3 + + #Fix the system (adds missing atoms) + fix=open3SPN2.fixPDB("1lmb.pdb") + +.. code:: ipython3 + + #Create a table containing both the proteins and the DNA + complex_table=open3SPN2.pdb2table(fix) + + # Create a single memory file + ffAWSEM.create_single_memory(fix) + +.. code:: ipython3 + + #Generate a coarse-grained model of the DNA molecules + dna_atoms=open3SPN2.DNA.CoarseGrain(complex_table) + + #Generate a coarse-grained model of the Protein molecules + protein_atoms=ffAWSEM.Protein.CoarseGrain(complex_table) + +.. code:: ipython3 + + #Merge the models + Coarse=pandas.concat([protein_atoms,dna_atoms],sort=False) + Coarse.index=range(len(Coarse)) + Coarse['serial']=list(Coarse.index) + +.. code:: ipython3 + + #Save the protein_sequence + ffAWSEM.save_protein_sequence(Coarse,sequence_file='protein.seq') + +.. code:: ipython3 + + # Create a merged PDB + ffAWSEM.writePDB(Coarse,'clean.pdb') + +.. code:: ipython3 + + #Create the merged system + + pdb=openmm.app.PDBFile('clean.pdb') + top=pdb.topology + coord=pdb.positions + forcefield=openmm.app.ForceField(ffAWSEM.xml,open3SPN2.xml) + s=forcefield.createSystem(top) + +.. code:: ipython3 + + dna=open3SPN2.DNA.fromCoarsePDB('clean.pdb') + with open('protein.seq') as ps: + protein_sequence_one=ps.readlines()[0] + protein=ffAWSEM.Protein.fromCoarsePDB('clean.pdb',sequence=protein_sequence_one) + dna.periodic=False + protein.periodic=False + +.. code:: ipython3 + + #Create the DNA and Protein Objects + dna=open3SPN2.DNA.fromCoarsePDB('clean.pdb') + with open('protein.seq') as ps: + protein_sequence_one=ps.readlines()[0] + protein=ffAWSEM.Protein.fromCoarsePDB('clean.pdb',sequence=protein_sequence_one) + dna.periodic=False + protein.periodic=False + + #Copy the AWSEM parameter files + ffAWSEM.copy_parameter_files() + +.. code:: ipython3 + + #Clear Forces from the system (optional) + keepCMMotionRemover=True + j=0 + for i, f in enumerate(s.getForces()): + if keepCMMotionRemover and i == 0 and f.__class__ == openmm.CMMotionRemover: + # print('Kept ', f.__class__) + j += 1 + continue + else: + # print('Removed ', f.__class__) + s.removeForce(j) + if keepCMMotionRemover == False: + assert len(s.getForces()) == 0, 'Not all the forces were removed' + else: + assert len(s.getForces()) <= 1, 'Not all the forces were removed' + +.. code:: ipython3 + + #Initialize the force dictionary + forces={} + for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + + #Add 3SPN2 forces + for force_name in open3SPN2.forces: + print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + + #Add AWSEM forces + openAWSEMforces = dict(Connectivity=ffAWSEM.functionTerms.basicTerms.con_term, + Chain=ffAWSEM.functionTerms.basicTerms.chain_term, + Chi=ffAWSEM.functionTerms.basicTerms.chi_term, + Excl=ffAWSEM.functionTerms.basicTerms.excl_term_v2, + rama=ffAWSEM.functionTerms.basicTerms.rama_term, + rama_pro=ffAWSEM.functionTerms.basicTerms.rama_proline_term, + #rama_ss=ffAWSEM.functionTerms.basicTerms.rama_ssweight_term, + contact=ffAWSEM.functionTerms.contactTerms.contact_term, + frag = partial(ffAWSEM.functionTerms.templateTerms.fragment_memory_term, + frag_file_list_file="./single_frags.mem", + npy_frag_table="./single_frags.npy", + UseSavedFragTable=False, + k_fm=0.04184/3), + beta1 = ffAWSEM.functionTerms.hydrogenBondTerms.beta_term_1, + beta2 = ffAWSEM.functionTerms.hydrogenBondTerms.beta_term_2, + beta3 = ffAWSEM.functionTerms.hydrogenBondTerms.beta_term_3, + pap1 = ffAWSEM.functionTerms.hydrogenBondTerms.pap_term_1, + pap2 = ffAWSEM.functionTerms.hydrogenBondTerms.pap_term_2, + ) + protein.setup_virtual_sites(s) + + #Add DNA-protein interaction forces + for force_name in open3SPN2.protein_dna_forces: + print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + + #Fix exclussions + for force_name in openAWSEMforces: + print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, withExclusion=False,periodic=False) + print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force.getNumExclusions()) + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + + +.. parsed-literal:: + + Bond + Angle + Stacking + Dihedral + BasePair + CrossStacking + Exclusion + Electrostatics + ExclusionProteinDNA + ElectrostaticsProteinDNA + Connectivity + Chain + Chi + Excl + 1205 + 1844 + rama + rama_pro + contact + Number of atom: 1171 Number of residue: 179 + Contact cutoff 1.0 nm + NonbondedMethod: 1 + 0 + 639 + frag + Loading Fragment files(Gro files) + Saving fragment table as npy file to speed up future calculation. + All gro files information have been stored in the ./single_frags.npy. + You might want to set the 'UseSavedFragTable'=True to speed up the loading next time. + But be sure to remove the .npy file if you modify the .mem file. otherwise it will keep using the old frag memeory. + beta1 + beta_1 term ON + beta2 + beta_2 term ON + beta3 + beta_3 term ON + pap1 + pap_1 term ON + No ssweight given, assume all zero + pap2 + pap_2 term ON + No ssweight given, assume all zero + + +Then set-up the simulation + +.. code:: ipython3 + + # Set up the simulation + temperature=300 * openmm.unit.kelvin + platform_name='OpenCL' #'Reference','CPU','CUDA', 'OpenCL' + + integrator = openmm.LangevinIntegrator(temperature, 1 / openmm.unit.picosecond, 2 * openmm.unit.femtoseconds) + platform = openmm.Platform.getPlatformByName(platform_name) + simulation = openmm.app.Simulation(top,s, integrator, platform) + simulation.context.setPositions(coord) + energy_unit=openmm.unit.kilojoule_per_mole + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + print(energy) + + +.. parsed-literal:: + + -899.144763339983 + +.. code:: ipython3 + + #Obtain total energy + + energy_unit=openmm.unit.kilojoule_per_mole + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + print('TotalEnergy',round(energy,6),energy_unit.get_symbol()) + + #Obtain detailed energy + + energies = {} + for force_name, force in forces.items(): + group=force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit) + + for force_name in forces.keys(): + print(force_name, round(energies[force_name],6),energy_unit.get_symbol()) + + +.. parsed-literal:: + + TotalEnergy -899.147583 kJ/mol + Bond 327.558105 kJ/mol + Angle 973.859009 kJ/mol + Stacking 203.565979 kJ/mol + Dihedral -385.277161 kJ/mol + BasePair -284.232208 kJ/mol + CrossStacking -47.586143 kJ/mol + Exclusion 23.991552 kJ/mol + Electrostatics 23.268274 kJ/mol + ExclusionProteinDNA 296.033478 kJ/mol + ElectrostaticsProteinDNA -10.459805 kJ/mol + Connectivity 1899.296875 kJ/mol + Chain 1899.296875 kJ/mol + Chi 1899.296875 kJ/mol + Excl 1899.296875 kJ/mol + rama -1363.522705 kJ/mol + rama_pro -1363.522705 kJ/mol + contact -1041.547607 kJ/mol + frag -1213.29834 kJ/mol + beta1 -300.796692 kJ/mol + beta2 -300.796692 kJ/mol + beta3 -300.796692 kJ/mol + pap1 0.0 kJ/mol + pap2 0.0 kJ/mol + + +.. code:: ipython3 + + #Add simulation reporters + dcd_reporter=simtk.openmm.app.DCDReporter(f'output.dcd', 10000) + energy_reporter=simtk.openmm.app.StateDataReporter(sys.stdout, 10000, step=True,time=True, + potentialEnergy=True, temperature=True) + simulation.reporters.append(dcd_reporter) + simulation.reporters.append(energy_reporter) + +.. code:: ipython3 + + #Run simulation + simulation.minimizeEnergy() + simulation.context.setVelocitiesToTemperature(temperature) + simulation.step(100000) + + +.. parsed-literal:: + + #"Step","Time (ps)","Potential Energy (kJ/mole)","Temperature (K)" + 1000,2.0000000000000013,-3507.7216796875,291.6758662031427 + 2000,3.999999999999781,-3233.395751953125,299.73657773689456 + 3000,5.999999999999561,-3472.61083984375,314.04882500167656 + 4000,7.999999999999341,-3199.33251953125,309.8776608226663 + 5000,10.000000000000009,-3275.126220703125,321.27214200690065 + 6000,12.000000000000677,-3167.643798828125,295.1803751740272 + 7000,14.000000000001345,-3187.2998046875,310.9197062404284 + 8000,16.00000000000201,-3296.966064453125,305.38198987465074 + 9000,18.000000000000902,-3182.54443359375,316.07187422798313 + 10000,19.999999999999794,-3229.941650390625,309.6002450725328 + +.. code:: ipython3 + + #Get the detailed energy after the simulation + energies = {} + for force_name, force in forces.items(): + group=force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit) + + for force_name in forces.keys(): + print(force_name, round(energies[force_name],6),energy_unit.get_symbol()) + + +.. parsed-literal:: + + Bond 102.787193 kJ/mol + Angle 169.343231 kJ/mol + Stacking -411.438232 kJ/mol + Dihedral -452.744202 kJ/mol + BasePair -242.723328 kJ/mol + CrossStacking -48.275833 kJ/mol + Exclusion 1.823019 kJ/mol + Electrostatics 23.37781 kJ/mol + ExclusionProteinDNA -6.992864 kJ/mol + ElectrostaticsProteinDNA -10.225787 kJ/mol + Connectivity 1487.126465 kJ/mol + Chain 1487.126587 kJ/mol + Chi 1487.126465 kJ/mol + Excl 1487.126587 kJ/mol + rama -1456.633789 kJ/mol + rama_pro -1456.633789 kJ/mol + contact -1326.107178 kJ/mol + frag -922.991699 kJ/mol + beta1 -136.266449 kJ/mol + beta2 -136.266449 kJ/mol + beta3 -136.266449 kJ/mol + pap1 0.0 kJ/mol + pap2 0.0 kJ/mol + +.. _openmm: http://docs.openmm.org/latest/api-python/index.html +.. _platforms: http://docs.openmm.org/latest/api-python/generated/simtk.openmm.app.simulation.Simulation.html#simtk.openmm.app.simulation.Simulation.platform diff --git a/environment.yml b/environment.yml new file mode 100644 index 0000000..afd77bd --- /dev/null +++ b/environment.yml @@ -0,0 +1,15 @@ +name: open3spn2 +channels: +- conda-forge +- defaults +dependencies: +- biopython +- matplotlib +- pandas +- numpy +- scipy +- mdtraj +- openmm +- pdbfixer +- nose +- pytest diff --git a/examples/DNA_analysis.py b/examples/DNA_analysis.py new file mode 100644 index 0000000..8f250d5 --- /dev/null +++ b/examples/DNA_analysis.py @@ -0,0 +1,158 @@ +#!/usr/bin/env python3 +import os +import argparse +import mdtraj as md +import pandas as pd +import simtk.openmm +import open3SPN2 +import openawsem +from functools import partial + +parser = argparse.ArgumentParser() +parser.add_argument("--protein", help="The name of the protein", default="./clean.pdb") +parser.add_argument("-t", "--trajectory", type=str, default="./output.dcd") +parser.add_argument("-o", "--output", type=str, default=None, help="The Name of file that show your energy.") +args = parser.parse_args() + +trajectoryPath = os.path.abspath(args.trajectory) +if args.output is None: + outFile = os.path.join(os.path.dirname(trajectoryPath), "info.dat") +else: + outFile = os.path.join(os.path.dirname(trajectoryPath), args.output) + +# fix=open3SPN2.fixPDB(args.protein) +fix=open3SPN2.fixPDB(args.protein) + +#Create a table containing both the proteins and the DNA +complex_table=open3SPN2.pdb2table(fix) + +#Generate a coarse-grained model of the Protein molecules +protein_atoms=openawsem.Protein.CoarseGrain(complex_table) + +#Create the merged system +pdb=simtk.openmm.app.PDBFile(args.protein) +top=pdb.topology +coord=pdb.positions +forcefield=simtk.openmm.app.ForceField(openawsem.xml,open3SPN2.xml) +s=forcefield.createSystem(top) + +#Create the DNA and Protein Objects +dna=open3SPN2.DNA.fromCoarsePDB(args.protein) +with open('protein.seq') as ps: + protein_seq=ps.readlines()[0] +protein=openawsem.Protein.fromCoarsePDB(args.protein, + sequence=protein_seq) +dna.periodic=False +protein.periodic=False + +#Initialize the force dictionary +forces={} +for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + +#Add 3SPN2 forces +for force_name in open3SPN2.forces: + # print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces[force_name] = force + +#Add AWSEM forces +ft=openawsem.functionTerms +openAWSEMforces = dict(Connectivity=ft.basicTerms.con_term, + Chain=ft.basicTerms.chain_term, + Chi=ft.basicTerms.chi_term, + Excl=ft.basicTerms.excl_term, + rama=ft.basicTerms.rama_term, + rama_pro=ft.basicTerms.rama_proline_term, + contact=ft.contactTerms.contact_term, + frag = partial(ft.templateTerms.fragment_memory_term, + frag_file_list_file = "./single_frags.mem", + npy_frag_table = "./single_frags.npy", + UseSavedFragTable = False, + k_fm = 0.04184/3), + beta1 = ft.hydrogenBondTerms.beta_term_1, + beta2 = ft.hydrogenBondTerms.beta_term_2, + beta3 = ft.hydrogenBondTerms.beta_term_3, + pap1 = ft.hydrogenBondTerms.pap_term_1, + pap2 = ft.hydrogenBondTerms.pap_term_2, + qval = partial(ft.biasTerms.q_value, + reference_pdb_file = "crystal-structure.pdb") + ) +protein.setup_virtual_sites(s) + +#Add DNA-protein interaction forces +for force_name in open3SPN2.protein_dna_forces: + # print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces[force_name] = force + +#Fix exclussions +for force_name in openAWSEMforces: + # print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, + withExclusion=False, + periodic=False) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + # print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + # print(force.getNumExclusions()) + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces[force_name] = force + +#Initialize the simulation +temperature=300 * simtk.openmm.unit.kelvin +platform_name='OpenCL' #'Reference','CPU','CUDA', 'OpenCL' +# platform_name='Reference' +integrator = simtk.openmm.LangevinIntegrator(temperature, + 1 / simtk.openmm.unit.picosecond, + 2 * simtk.openmm.unit.femtoseconds) +platform = simtk.openmm.Platform.getPlatformByName(platform_name) +simulation = simtk.openmm.app.Simulation(top,s, integrator, platform) +simulation.context.setPositions(coord) +energy_unit=simtk.openmm.unit.kilojoule_per_mole + +trajectory = md.load(args.trajectory, top=args.protein) + +energy_data = [] +for frame in trajectory: + simulation.context.setPositions(frame.xyz[0]) + #Obtain total energy + state = simulation.context.getState(getEnergy=True) + energy = state.getPotentialEnergy().value_in_unit(energy_unit) + + # Collect energies + energies = {} + + for force_name, force in forces.items(): + group = force.getForceGroup() + state = simulation.context.getState(getEnergy=True, groups=2**group) + energies[force_name] = state.getPotentialEnergy().value_in_unit(energy_unit) + + energy_data.append({"TotalEnergy": energy, **energies}) + +energy_df = pd.DataFrame(energy_data) +showAll = {"TotalEnergy": energy, **energies} + +# write energy_df into info.dat +with open(outFile, "w") as out: + line = " ".join(["{0:<8s}".format(i) for i in ["Steps"] + list(showAll.keys())]) + print(line) + out.write(line+"\n") + + for step, e in enumerate(energy_data): + line = " ".join([f"{step:<8}"] + ["{0:<8.2f}".format(i) for i in e.values()]) + print(line) + out.write(line+"\n") \ No newline at end of file diff --git a/examples/Protein_DNA/1lmb.pdb b/examples/Protein_DNA/1lmb.pdb new file mode 100644 index 0000000..9e05bcd --- /dev/null +++ b/examples/Protein_DNA/1lmb.pdb @@ -0,0 +1,2758 @@ +HEADER TRANSCRIPTION/DNA 05-NOV-91 1LMB +TITLE REFINED 1.8 ANGSTROM CRYSTAL STRUCTURE OF THE LAMBDA +TITLE 2 REPRESSOR-OPERATOR COMPLEX +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: DNA (5'- +COMPND 3 D(*AP*AP*TP*AP*CP*CP*AP*CP*TP*GP*GP*CP*GP*GP*TP*GP*A +COMPND 4 P*TP*AP*T)-3'); +COMPND 5 CHAIN: 1; +COMPND 6 ENGINEERED: YES; +COMPND 7 MOL_ID: 2; +COMPND 8 MOLECULE: DNA (5'- +COMPND 9 D(*TP*AP*TP*AP*TP*CP*AP*CP*CP*GP*CP*CP*AP*GP*TP*GP*G +COMPND 10 P*TP*AP*T)-3'); +COMPND 11 CHAIN: 2; +COMPND 12 ENGINEERED: YES; +COMPND 13 MOL_ID: 3; +COMPND 14 MOLECULE: PROTEIN (LAMBDA REPRESSOR); +COMPND 15 CHAIN: 3, 4 +SOURCE MOL_ID: 1; +SOURCE 2 SYNTHETIC: YES; +SOURCE 3 MOL_ID: 2; +SOURCE 4 SYNTHETIC: YES; +SOURCE 5 MOL_ID: 3; +SOURCE 6 ORGANISM_SCIENTIFIC: ENTEROBACTERIA PHAGE LAMBDA; +SOURCE 7 ORGANISM_TAXID: 10710 +KEYWDS PROTEIN-DNA COMPLEX, DOUBLE HELIX, TRANSCRIPTION/DNA COMPLEX +EXPDTA X-RAY DIFFRACTION +AUTHOR L.J.BEAMER,C.O.PABO +REVDAT 3 24-FEB-09 1LMB 1 VERSN +REVDAT 2 01-APR-03 1LMB 1 JRNL +REVDAT 1 05-NOV-91 1LMB 0 +SPRSDE 15-OCT-93 1LMB 1LRD +JRNL AUTH L.J.BEAMER,C.O.PABO +JRNL TITL REFINED 1.8 A CRYSTAL STRUCTURE OF THE LAMBDA +JRNL TITL 2 REPRESSOR-OPERATOR COMPLEX. +JRNL REF J.MOL.BIOL. V. 227 177 1992 +JRNL REFN ISSN 0022-2836 +JRNL PMID 1387915 +JRNL DOI 10.1016/0022-2836(92)90690-L +REMARK 1 +REMARK 1 REFERENCE 1 +REMARK 1 AUTH N.D.CLARKE,L.J.BEAMER,H.R.GOLDBERG,C.BERKOWER, +REMARK 1 AUTH 2 C.O.PABO +REMARK 1 TITL THE DNA BINDING ARM OF A LAMBDA REPRESSOR: +REMARK 1 TITL 2 CRITICAL CONTACTS FROM A FLEXIBLE REGION +REMARK 1 REF SCIENCE V. 254 267 1991 +REMARK 1 REFN ISSN 0036-8075 +REMARK 1 REFERENCE 2 +REMARK 1 AUTH C.O.PABO,A.K.AGGARWAL,S.R.JORDAN,L.J.BEAMER, +REMARK 1 AUTH 2 U.R.OBEYSEKARE,S.C.HARRISON +REMARK 1 TITL CONSERVED RESIDUES MAKE SIMILAR CONTACTS IN TWO +REMARK 1 TITL 2 REPRESSOR-OPERATOR COMPLEXES +REMARK 1 REF SCIENCE V. 247 1210 1990 +REMARK 1 REFN ISSN 0036-8075 +REMARK 1 REFERENCE 3 +REMARK 1 AUTH D.H.OHLENDORF,W.F.ANDERSON,M.LEWIS,C.O.PABO, +REMARK 1 AUTH 2 B.W.MATTHEWS +REMARK 1 TITL COMPARISON OF THE STRUCTURES OF CRO AND LAMBDA +REMARK 1 TITL 2 REPRESSOR PROTEINS FROM BACTERIOPHAGE LAMBDA +REMARK 1 REF J.MOL.BIOL. V. 169 757 1983 +REMARK 1 REFN ISSN 0022-2836 +REMARK 1 REFERENCE 4 +REMARK 1 AUTH M.LEWIS,A.JEFFREY,J.WANG,R.LADNER,M.PTASHNE, +REMARK 1 AUTH 2 C.O.PABO +REMARK 1 TITL STRUCTURE OF THE OPERATOR-BINDING DOMAIN OF +REMARK 1 TITL 2 BACTERIOPHAGE LAMBDA REPRESSOR. IMPLICATIONS FOR +REMARK 1 TITL 3 DNA RECOGNITION AND GENE REGULATION +REMARK 1 REF COLD SPRING HARBOR V. 47 435 1983 +REMARK 1 REF 2 SYMP.QUANT.BIOL. +REMARK 1 REFN ISSN 0091-7451 +REMARK 1 REFERENCE 5 +REMARK 1 AUTH R.T.SAUER,R.R.YOCUM,R.F.DOOLITTLE,M.LEWIS,C.O.PABO +REMARK 1 TITL HOMOLOGY AMONG DNA-BINDING PROTEINS SUGGESTS USE +REMARK 1 TITL 2 OF A CONSERVED SUPER-SECONDARY STRUCTURE +REMARK 1 REF NATURE V. 298 447 1982 +REMARK 1 REFN ISSN 0028-0836 +REMARK 1 REFERENCE 6 +REMARK 1 AUTH C.O.PABO,M.LEWIS +REMARK 1 TITL THE OPERATOR-BINDING DOMAIN OF LAMBDA REPRESSOR. +REMARK 1 TITL 2 STRUCTURE AND DNA RECOGNITION +REMARK 1 REF NATURE V. 298 443 1982 +REMARK 1 REFN ISSN 0028-0836 +REMARK 1 REFERENCE 7 +REMARK 1 AUTH C.O.PABO,W.KROVATIN,A.JEFFREY,R.T.SAUER +REMARK 1 TITL THE N-TERMINAL ARMS OF LAMBDA REPRESSOR WRAP +REMARK 1 TITL 2 AROUND THE OPERATOR DNA +REMARK 1 REF NATURE V. 298 441 1982 +REMARK 1 REFN ISSN 0028-0836 +REMARK 2 +REMARK 2 RESOLUTION. 1.80 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : X-PLOR, TNT +REMARK 3 AUTHORS : TRONRUD,TEN EYCK,MATTHEWS +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 8.00 +REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000 +REMARK 3 COMPLETENESS FOR RANGE (%) : NULL +REMARK 3 NUMBER OF REFLECTIONS : 25252 +REMARK 3 +REMARK 3 USING DATA ABOVE SIGMA CUTOFF. +REMARK 3 CROSS-VALIDATION METHOD : NULL +REMARK 3 FREE R VALUE TEST SET SELECTION : NULL +REMARK 3 R VALUE (WORKING + TEST SET) : 0.189 +REMARK 3 R VALUE (WORKING SET) : 0.189 +REMARK 3 FREE R VALUE : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT : NULL +REMARK 3 +REMARK 3 USING ALL DATA, NO SIGMA CUTOFF. +REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL +REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL +REMARK 3 FREE R VALUE (NO CUTOFF) : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL +REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 1380 +REMARK 3 NUCLEIC ACID ATOMS : 814 +REMARK 3 HETEROGEN ATOMS : 0 +REMARK 3 SOLVENT ATOMS : 140 +REMARK 3 +REMARK 3 WILSON B VALUE (FROM FCALC, A**2) : NULL +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT +REMARK 3 BOND LENGTHS (A) : NULL ; NULL ; NULL +REMARK 3 BOND ANGLES (DEGREES) : NULL ; NULL ; NULL +REMARK 3 TORSION ANGLES (DEGREES) : NULL ; NULL ; NULL +REMARK 3 PSEUDOROTATION ANGLES (DEGREES) : NULL ; NULL ; NULL +REMARK 3 TRIGONAL CARBON PLANES (A) : NULL ; NULL ; NULL +REMARK 3 GENERAL PLANES (A) : NULL ; NULL ; NULL +REMARK 3 ISOTROPIC THERMAL FACTORS (A**2) : NULL ; NULL ; NULL +REMARK 3 NON-BONDED CONTACTS (A) : NULL ; NULL ; NULL +REMARK 3 +REMARK 3 INCORRECT CHIRAL-CENTERS (COUNT) : NULL +REMARK 3 +REMARK 3 BULK SOLVENT MODELING. +REMARK 3 METHOD USED : NULL +REMARK 3 KSOL : NULL +REMARK 3 BSOL : NULL +REMARK 3 +REMARK 3 RESTRAINT LIBRARIES. +REMARK 3 STEREOCHEMISTRY : NULL +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 1LMB COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : NULL +REMARK 200 TEMPERATURE (KELVIN) : 258.00 +REMARK 200 PH : 7.00 +REMARK 200 NUMBER OF CRYSTALS USED : NULL +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : N +REMARK 200 RADIATION SOURCE : NULL +REMARK 200 BEAMLINE : NULL +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : NULL +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : AREA DETECTOR +REMARK 200 DETECTOR MANUFACTURER : UCSD MARK II +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL +REMARK 200 DATA SCALING SOFTWARE : NULL +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 28193 +REMARK 200 RESOLUTION RANGE HIGH (A) : 1.800 +REMARK 200 RESOLUTION RANGE LOW (A) : NULL +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : NULL +REMARK 200 DATA REDUNDANCY : NULL +REMARK 200 R MERGE (I) : NULL +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : NULL +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL +REMARK 200 COMPLETENESS FOR SHELL (%) : NULL +REMARK 200 DATA REDUNDANCY IN SHELL : NULL +REMARK 200 R MERGE FOR SHELL (I) : NULL +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL +REMARK 200 SOFTWARE USED: NULL +REMARK 200 STARTING MODEL: NULL +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 44.29 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.21 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: PH 7.00, VAPOR DIFFUSION +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X,Y+1/2,-Z +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 34.36000 +REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC +REMARK 350 APPLY THE FOLLOWING TO CHAINS: 1, 2, 3, 4 +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 465 +REMARK 465 MISSING RESIDUES +REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE +REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) +REMARK 465 +REMARK 465 M RES C SSSEQI +REMARK 465 SER 3 1 +REMARK 465 THR 3 2 +REMARK 465 LYS 3 3 +REMARK 465 LYS 3 4 +REMARK 465 LYS 3 5 +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION +REMARK 500 DA 1 1 C5 DA 1 1 N7 -0.043 +REMARK 500 DA 1 1 N9 DA 1 1 C4 -0.055 +REMARK 500 DT 1 3 C1' DT 1 3 N1 -0.104 +REMARK 500 DA 1 4 O3' DA 1 4 C3' -0.036 +REMARK 500 DC 1 5 O3' DC 1 5 C3' -0.058 +REMARK 500 DC 1 6 N1 DC 1 6 C6 -0.037 +REMARK 500 DG 1 13 C4 DG 1 13 C5 -0.044 +REMARK 500 DT 1 15 O3' DT 1 15 C3' -0.079 +REMARK 500 DA 1 17 C4 DA 1 17 C5 -0.042 +REMARK 500 DT 2 23 O3' DT 2 23 C3' -0.060 +REMARK 500 DA 2 24 C4 DA 2 24 C5 0.050 +REMARK 500 DA 2 27 N3 DA 2 27 C4 -0.044 +REMARK 500 DA 2 27 N9 DA 2 27 C4 -0.060 +REMARK 500 DC 2 29 O3' DC 2 29 C3' -0.060 +REMARK 500 DC 2 31 O3' DC 2 31 C3' -0.061 +REMARK 500 DG 2 34 C4 DG 2 34 C5 -0.051 +REMARK 500 DG 2 37 O3' DG 2 37 C3' -0.085 +REMARK 500 DA 2 39 O3' DA 2 39 C3' -0.047 +REMARK 500 GLU 3 28 CD GLU 3 28 OE2 0.067 +REMARK 500 ARG 3 82 NE ARG 3 82 CZ 0.113 +REMARK 500 GLU 3 83 CD GLU 3 83 OE1 0.072 +REMARK 500 TYR 3 85 CB TYR 3 85 CG -0.095 +REMARK 500 LYS 4 3 N LYS 4 3 CA 0.122 +REMARK 500 GLU 4 10 CD GLU 4 10 OE1 0.069 +REMARK 500 GLU 4 34 CD GLU 4 34 OE1 0.071 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND ANGLES +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 +REMARK 500 DA 1 2 C8 - N9 - C4 ANGL. DEV. = 2.8 DEGREES +REMARK 500 DT 1 3 C3' - O3' - P ANGL. DEV. = 10.0 DEGREES +REMARK 500 DC 1 5 C6 - N1 - C1' ANGL. DEV. = 7.4 DEGREES +REMARK 500 DC 1 5 C2 - N1 - C1' ANGL. DEV. = -7.3 DEGREES +REMARK 500 DA 1 7 C3' - O3' - P ANGL. DEV. = 8.2 DEGREES +REMARK 500 DT 1 9 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES +REMARK 500 DG 1 11 C8 - N9 - C1' ANGL. DEV. = 8.2 DEGREES +REMARK 500 DG 1 11 C4 - N9 - C1' ANGL. DEV. = -9.0 DEGREES +REMARK 500 DG 1 10 C3' - O3' - P ANGL. DEV. = 10.5 DEGREES +REMARK 500 DG 1 13 O4' - C1' - N9 ANGL. DEV. = 5.1 DEGREES +REMARK 500 DG 1 14 O4' - C1' - C2' ANGL. DEV. = 3.0 DEGREES +REMARK 500 DG 1 14 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES +REMARK 500 DT 1 15 C6 - N1 - C1' ANGL. DEV. = 10.4 DEGREES +REMARK 500 DT 1 15 C2 - N1 - C1' ANGL. DEV. = -9.9 DEGREES +REMARK 500 DT 1 18 O4' - C1' - N1 ANGL. DEV. = -4.4 DEGREES +REMARK 500 DT 1 18 C3' - O3' - P ANGL. DEV. = 10.1 DEGREES +REMARK 500 DT 1 20 O4' - C1' - N1 ANGL. DEV. = -4.7 DEGREES +REMARK 500 DT 2 21 C6 - N1 - C1' ANGL. DEV. = 11.1 DEGREES +REMARK 500 DT 2 21 C2 - N1 - C1' ANGL. DEV. = -12.4 DEGREES +REMARK 500 DA 2 22 P - O5' - C5' ANGL. DEV. = -10.3 DEGREES +REMARK 500 DC 2 26 C6 - N1 - C1' ANGL. DEV. = -7.4 DEGREES +REMARK 500 DA 2 27 C8 - N9 - C1' ANGL. DEV. = -12.0 DEGREES +REMARK 500 DA 2 27 C3' - O3' - P ANGL. DEV. = 7.7 DEGREES +REMARK 500 DC 2 29 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES +REMARK 500 DC 2 28 C3' - O3' - P ANGL. DEV. = 7.5 DEGREES +REMARK 500 DG 2 30 O4' - C1' - N9 ANGL. DEV. = -5.0 DEGREES +REMARK 500 DC 2 31 C6 - N1 - C1' ANGL. DEV. = -9.3 DEGREES +REMARK 500 DC 2 31 C2 - N1 - C1' ANGL. DEV. = 7.6 DEGREES +REMARK 500 DC 2 32 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES +REMARK 500 DG 2 36 C8 - N9 - C1' ANGL. DEV. = -9.7 DEGREES +REMARK 500 DG 2 36 C4 - N9 - C1' ANGL. DEV. = 10.2 DEGREES +REMARK 500 DG 2 37 C8 - N9 - C1' ANGL. DEV. = -12.5 DEGREES +REMARK 500 DG 2 37 C4 - N9 - C1' ANGL. DEV. = 12.5 DEGREES +REMARK 500 DG 2 36 C3' - O3' - P ANGL. DEV. = 12.6 DEGREES +REMARK 500 DA 2 39 O4' - C1' - N9 ANGL. DEV. = -4.3 DEGREES +REMARK 500 DT 2 38 C3' - O3' - P ANGL. DEV. = 11.4 DEGREES +REMARK 500 DT 2 40 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES +REMARK 500 ASP 3 14 CB - CG - OD1 ANGL. DEV. = 6.6 DEGREES +REMARK 500 ASP 3 14 CB - CG - OD2 ANGL. DEV. = -6.7 DEGREES +REMARK 500 TYR 3 60 CB - CG - CD2 ANGL. DEV. = 4.9 DEGREES +REMARK 500 TYR 3 60 CB - CG - CD1 ANGL. DEV. = -6.2 DEGREES +REMARK 500 ARG 3 82 CD - NE - CZ ANGL. DEV. = 10.7 DEGREES +REMARK 500 TYR 3 85 CB - CG - CD2 ANGL. DEV. = -3.8 DEGREES +REMARK 500 ASP 4 14 CB - CG - OD1 ANGL. DEV. = 5.8 DEGREES +REMARK 500 ASP 4 14 CB - CG - OD2 ANGL. DEV. = -5.6 DEGREES +REMARK 500 ARG 4 16 CD - NE - CZ ANGL. DEV. = 9.7 DEGREES +REMARK 500 ARG 4 16 NE - CZ - NH1 ANGL. DEV. = 5.6 DEGREES +REMARK 500 ARG 4 16 NE - CZ - NH2 ANGL. DEV. = -4.5 DEGREES +REMARK 500 ASN 4 27 N - CA - CB ANGL. DEV. = 12.1 DEGREES +REMARK 500 ASP 4 38 CB - CG - OD2 ANGL. DEV. = -5.5 DEGREES +REMARK 500 +REMARK 500 THIS ENTRY HAS 54 ANGLE DEVIATIONS. +REMARK 500 +REMARK 500 REMARK: NULL +DBREF 1LMB 3 1 92 UNP P03034 RPC1_LAMBD 1 92 +DBREF 1LMB 4 1 92 UNP P03034 RPC1_LAMBD 1 92 +DBREF 1LMB 1 1 20 PDB 1LMB 1LMB 1 20 +DBREF 1LMB 2 21 40 PDB 1LMB 1LMB 21 40 +SEQRES 1 1 20 DA DA DT DA DC DC DA DC DT DG DG DC DG +SEQRES 2 1 20 DG DT DG DA DT DA DT +SEQRES 1 2 20 DT DA DT DA DT DC DA DC DC DG DC DC DA +SEQRES 2 2 20 DG DT DG DG DT DA DT +SEQRES 1 3 92 SER THR LYS LYS LYS PRO LEU THR GLN GLU GLN LEU GLU +SEQRES 2 3 92 ASP ALA ARG ARG LEU LYS ALA ILE TYR GLU LYS LYS LYS +SEQRES 3 3 92 ASN GLU LEU GLY LEU SER GLN GLU SER VAL ALA ASP LYS +SEQRES 4 3 92 MET GLY MET GLY GLN SER GLY VAL GLY ALA LEU PHE ASN +SEQRES 5 3 92 GLY ILE ASN ALA LEU ASN ALA TYR ASN ALA ALA LEU LEU +SEQRES 6 3 92 ALA LYS ILE LEU LYS VAL SER VAL GLU GLU PHE SER PRO +SEQRES 7 3 92 SER ILE ALA ARG GLU ILE TYR GLU MET TYR GLU ALA VAL +SEQRES 8 3 92 SER +SEQRES 1 4 92 SER THR LYS LYS LYS PRO LEU THR GLN GLU GLN LEU GLU +SEQRES 2 4 92 ASP ALA ARG ARG LEU LYS ALA ILE TYR GLU LYS LYS LYS +SEQRES 3 4 92 ASN GLU LEU GLY LEU SER GLN GLU SER VAL ALA ASP LYS +SEQRES 4 4 92 MET GLY MET GLY GLN SER GLY VAL GLY ALA LEU PHE ASN +SEQRES 5 4 92 GLY ILE ASN ALA LEU ASN ALA TYR ASN ALA ALA LEU LEU +SEQRES 6 4 92 ALA LYS ILE LEU LYS VAL SER VAL GLU GLU PHE SER PRO +SEQRES 7 4 92 SER ILE ALA ARG GLU ILE TYR GLU MET TYR GLU ALA VAL +SEQRES 8 4 92 SER +FORMUL 5 HOH *140(H2 O) +HELIX 1 H13 GLN 3 9 GLU 3 23 1 15 +HELIX 2 H23 GLN 3 33 LYS 3 39 11ST HELIX OF HTH UNIT 7 +HELIX 3 H33 GLN 3 44 PHE 3 51 12ND HELIX OF HTH UNIT 8 +HELIX 4 H43 ASN 3 61 LEU 3 69 1 9 +HELIX 5 H53 SER 3 79 SER 3 92 1 14 +HELIX 6 H14 GLN 4 9 GLU 4 23 1 15 +HELIX 7 H24 GLN 4 33 LYS 4 39 11ST HELIX OF HTH UNIT 7 +HELIX 8 H34 GLN 4 44 PHE 4 51 12ND HELIX OF HTH UNIT 8 +HELIX 9 H44 ASN 4 61 LEU 4 69 1 9 +HELIX 10 H54 SER 4 79 SER 4 92 1 14 +CRYST1 37.220 68.720 57.030 90.00 92.20 90.00 P 1 21 1 4 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.026867 0.000000 0.001032 0.00000 +SCALE2 0.000000 0.014552 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.017548 0.00000 +ATOM 1 O5' DA 1 1 31.960 -0.182 33.011 1.00 53.09 O +ATOM 2 C5' DA 1 1 33.188 -0.901 32.936 1.00 47.51 C +ATOM 3 C4' DA 1 1 32.885 -2.365 32.858 1.00 47.97 C +ATOM 4 O4' DA 1 1 31.900 -2.641 33.907 1.00 42.86 O +ATOM 5 C3' DA 1 1 32.237 -2.752 31.534 1.00 39.32 C +ATOM 6 O3' DA 1 1 32.782 -3.975 31.126 1.00 41.28 O +ATOM 7 C2' DA 1 1 30.756 -2.887 31.924 1.00 39.10 C +ATOM 8 C1' DA 1 1 30.838 -3.361 33.374 1.00 36.38 C +ATOM 9 N9 DA 1 1 29.636 -3.074 34.106 1.00 27.28 N +ATOM 10 C8 DA 1 1 28.722 -3.923 34.607 1.00 27.86 C +ATOM 11 N7 DA 1 1 27.691 -3.373 35.178 1.00 27.92 N +ATOM 12 C5 DA 1 1 27.941 -2.060 35.030 1.00 24.40 C +ATOM 13 C6 DA 1 1 27.210 -0.931 35.403 1.00 25.57 C +ATOM 14 N6 DA 1 1 26.035 -0.949 36.077 1.00 25.56 N +ATOM 15 N1 DA 1 1 27.789 0.244 35.094 1.00 28.43 N +ATOM 16 C2 DA 1 1 28.991 0.271 34.420 1.00 26.11 C +ATOM 17 N3 DA 1 1 29.754 -0.723 34.020 1.00 26.87 N +ATOM 18 C4 DA 1 1 29.175 -1.863 34.350 1.00 25.35 C +ATOM 19 P DA 1 2 32.797 -4.570 29.640 1.00 44.51 P +ATOM 20 OP1 DA 1 2 33.899 -5.553 29.594 1.00 49.45 O +ATOM 21 OP2 DA 1 2 32.739 -3.481 28.643 1.00 44.35 O +ATOM 22 O5' DA 1 2 31.450 -5.384 29.553 1.00 33.24 O +ATOM 23 C5' DA 1 2 31.106 -6.246 30.570 1.00 25.75 C +ATOM 24 C4' DA 1 2 29.626 -6.517 30.491 1.00 22.29 C +ATOM 25 O4' DA 1 2 28.912 -5.494 31.208 1.00 21.65 O +ATOM 26 C3' DA 1 2 29.026 -6.620 29.071 1.00 16.35 C +ATOM 27 O3' DA 1 2 28.455 -7.949 28.898 1.00 17.25 O +ATOM 28 C2' DA 1 2 27.980 -5.500 29.051 1.00 15.26 C +ATOM 29 C1' DA 1 2 27.724 -5.259 30.546 1.00 16.16 C +ATOM 30 N9 DA 1 2 27.352 -3.932 30.838 1.00 12.82 N +ATOM 31 C8 DA 1 2 27.884 -2.842 30.262 1.00 16.31 C +ATOM 32 N7 DA 1 2 27.344 -1.746 30.699 1.00 21.62 N +ATOM 33 C5 DA 1 2 26.394 -2.181 31.618 1.00 20.61 C +ATOM 34 C6 DA 1 2 25.474 -1.503 32.457 1.00 23.04 C +ATOM 35 N6 DA 1 2 25.362 -0.169 32.478 1.00 25.71 N +ATOM 36 N1 DA 1 2 24.672 -2.258 33.268 1.00 22.57 N +ATOM 37 C2 DA 1 2 24.792 -3.595 33.245 1.00 23.51 C +ATOM 38 N3 DA 1 2 25.628 -4.323 32.501 1.00 20.93 N +ATOM 39 C4 DA 1 2 26.404 -3.536 31.719 1.00 15.91 C +ATOM 40 P DT 1 3 27.459 -8.360 27.709 1.00 20.00 P +ATOM 41 OP1 DT 1 3 27.555 -9.830 27.498 1.00 20.42 O +ATOM 42 OP2 DT 1 3 27.688 -7.428 26.578 1.00 18.28 O +ATOM 43 O5' DT 1 3 26.018 -8.047 28.362 1.00 19.54 O +ATOM 44 C5' DT 1 3 25.589 -8.535 29.677 1.00 21.06 C +ATOM 45 C4' DT 1 3 24.234 -7.962 30.052 1.00 17.38 C +ATOM 46 O4' DT 1 3 24.295 -6.545 30.255 1.00 15.41 O +ATOM 47 C3' DT 1 3 23.175 -8.194 28.987 1.00 15.51 C +ATOM 48 O3' DT 1 3 22.188 -8.951 29.641 1.00 20.58 O +ATOM 49 C2' DT 1 3 22.706 -6.786 28.601 1.00 12.29 C +ATOM 50 C1' DT 1 3 23.059 -6.033 29.860 1.00 13.09 C +ATOM 51 N1 DT 1 3 23.290 -4.701 29.678 1.00 14.40 N +ATOM 52 C2 DT 1 3 22.619 -3.811 30.464 1.00 16.92 C +ATOM 53 O2 DT 1 3 21.773 -4.130 31.276 1.00 16.92 O +ATOM 54 N3 DT 1 3 22.958 -2.519 30.233 1.00 18.81 N +ATOM 55 C4 DT 1 3 23.899 -2.055 29.339 1.00 19.22 C +ATOM 56 O4 DT 1 3 24.090 -0.855 29.246 1.00 17.89 O +ATOM 57 C5 DT 1 3 24.589 -3.058 28.558 1.00 17.12 C +ATOM 58 C7 DT 1 3 25.631 -2.655 27.554 1.00 12.96 C +ATOM 59 C6 DT 1 3 24.261 -4.334 28.777 1.00 12.24 C +ATOM 60 P DA 1 4 20.852 -9.597 29.062 1.00 19.69 P +ATOM 61 OP1 DA 1 4 20.661 -10.874 29.775 1.00 22.39 O +ATOM 62 OP2 DA 1 4 20.897 -9.566 27.591 1.00 15.23 O +ATOM 63 O5' DA 1 4 19.719 -8.603 29.584 1.00 18.57 O +ATOM 64 C5' DA 1 4 19.581 -8.408 30.992 1.00 19.13 C +ATOM 65 C4' DA 1 4 18.518 -7.385 31.280 1.00 19.48 C +ATOM 66 O4' DA 1 4 19.021 -6.090 30.958 1.00 19.48 O +ATOM 67 C3' DA 1 4 17.259 -7.582 30.479 1.00 19.09 C +ATOM 68 O3' DA 1 4 16.211 -7.505 31.378 1.00 22.64 O +ATOM 69 C2' DA 1 4 17.274 -6.441 29.448 1.00 12.13 C +ATOM 70 C1' DA 1 4 18.103 -5.388 30.173 1.00 15.27 C +ATOM 71 N9 DA 1 4 18.913 -4.514 29.324 1.00 14.83 N +ATOM 72 C8 DA 1 4 19.809 -4.901 28.357 1.00 14.13 C +ATOM 73 N7 DA 1 4 20.423 -3.894 27.756 1.00 14.52 N +ATOM 74 C5 DA 1 4 19.901 -2.756 28.383 1.00 18.60 C +ATOM 75 C6 DA 1 4 20.148 -1.346 28.210 1.00 19.13 C +ATOM 76 N6 DA 1 4 21.003 -0.837 27.318 1.00 14.25 N +ATOM 77 N1 DA 1 4 19.453 -0.482 29.005 1.00 22.81 N +ATOM 78 C2 DA 1 4 18.595 -0.970 29.903 1.00 20.41 C +ATOM 79 N3 DA 1 4 18.277 -2.254 30.164 1.00 19.46 N +ATOM 80 C4 DA 1 4 18.983 -3.116 29.363 1.00 19.49 C +ATOM 81 P DC 1 5 14.682 -7.556 30.936 1.00 24.11 P +ATOM 82 OP1 DC 1 5 13.925 -8.277 31.974 1.00 35.12 O +ATOM 83 OP2 DC 1 5 14.604 -8.016 29.530 1.00 21.22 O +ATOM 84 O5' DC 1 5 14.234 -6.008 31.021 1.00 21.46 O +ATOM 85 C5' DC 1 5 14.312 -5.117 32.198 1.00 23.70 C +ATOM 86 C4' DC 1 5 13.753 -3.739 31.816 1.00 28.31 C +ATOM 87 O4' DC 1 5 14.685 -3.048 30.966 1.00 29.82 O +ATOM 88 C3' DC 1 5 12.460 -3.795 31.012 1.00 32.54 C +ATOM 89 O3' DC 1 5 11.526 -3.164 31.775 1.00 39.27 O +ATOM 90 C2' DC 1 5 12.693 -2.996 29.719 1.00 29.35 C +ATOM 91 C1' DC 1 5 14.030 -2.317 29.945 1.00 26.20 C +ATOM 92 N1 DC 1 5 14.973 -2.347 28.778 1.00 18.54 N +ATOM 93 C2 DC 1 5 15.437 -1.067 28.461 1.00 22.02 C +ATOM 94 O2 DC 1 5 15.027 -0.089 29.094 1.00 23.31 O +ATOM 95 N3 DC 1 5 16.322 -0.924 27.456 1.00 21.59 N +ATOM 96 C4 DC 1 5 16.754 -1.975 26.800 1.00 14.34 C +ATOM 97 N4 DC 1 5 17.624 -1.764 25.812 1.00 15.15 N +ATOM 98 C5 DC 1 5 16.314 -3.286 27.100 1.00 16.45 C +ATOM 99 C6 DC 1 5 15.435 -3.429 28.097 1.00 14.80 C +ATOM 100 P DC 1 6 10.000 -2.894 31.390 1.00 42.11 P +ATOM 101 OP1 DC 1 6 9.342 -2.612 32.709 1.00 44.49 O +ATOM 102 OP2 DC 1 6 9.514 -3.993 30.523 1.00 38.65 O +ATOM 103 O5' DC 1 6 10.020 -1.548 30.473 1.00 43.20 O +ATOM 104 C5' DC 1 6 10.601 -0.292 30.908 1.00 42.23 C +ATOM 105 C4' DC 1 6 10.294 0.851 29.957 1.00 39.46 C +ATOM 106 O4' DC 1 6 11.385 1.014 29.068 1.00 34.05 O +ATOM 107 C3' DC 1 6 9.049 0.652 29.118 1.00 45.39 C +ATOM 108 O3' DC 1 6 8.144 1.757 29.347 1.00 52.91 O +ATOM 109 C2' DC 1 6 9.532 0.583 27.685 1.00 37.97 C +ATOM 110 C1' DC 1 6 10.908 1.187 27.772 1.00 32.19 C +ATOM 111 N1 DC 1 6 11.782 0.499 26.923 1.00 24.70 N +ATOM 112 C2 DC 1 6 12.673 1.246 26.227 1.00 23.79 C +ATOM 113 O2 DC 1 6 12.668 2.449 26.385 1.00 22.93 O +ATOM 114 N3 DC 1 6 13.521 0.665 25.379 1.00 23.19 N +ATOM 115 C4 DC 1 6 13.480 -0.635 25.248 1.00 19.20 C +ATOM 116 N4 DC 1 6 14.348 -1.199 24.399 1.00 23.64 N +ATOM 117 C5 DC 1 6 12.559 -1.433 25.961 1.00 20.42 C +ATOM 118 C6 DC 1 6 11.723 -0.823 26.790 1.00 19.68 C +ATOM 119 P DA 1 7 6.614 1.821 28.844 1.00 60.12 P +ATOM 120 OP1 DA 1 7 5.794 2.249 30.019 1.00 62.41 O +ATOM 121 OP2 DA 1 7 6.309 0.562 28.140 1.00 60.70 O +ATOM 122 O5' DA 1 7 6.688 2.984 27.749 1.00 57.18 O +ATOM 123 C5' DA 1 7 7.898 3.680 27.702 1.00 49.43 C +ATOM 124 C4' DA 1 7 7.841 4.817 26.732 1.00 44.63 C +ATOM 125 O4' DA 1 7 8.860 4.609 25.778 1.00 38.00 O +ATOM 126 C3' DA 1 7 6.586 4.935 25.896 1.00 40.72 C +ATOM 127 O3' DA 1 7 6.665 6.180 25.258 1.00 42.68 O +ATOM 128 C2' DA 1 7 6.824 3.856 24.889 1.00 38.15 C +ATOM 129 C1' DA 1 7 8.278 4.136 24.602 1.00 34.98 C +ATOM 130 N9 DA 1 7 8.957 2.950 24.189 1.00 29.90 N +ATOM 131 C8 DA 1 7 8.434 1.720 24.461 1.00 31.73 C +ATOM 132 N7 DA 1 7 9.164 0.762 23.982 1.00 31.54 N +ATOM 133 C5 DA 1 7 10.223 1.414 23.353 1.00 26.89 C +ATOM 134 C6 DA 1 7 11.340 0.912 22.644 1.00 25.70 C +ATOM 135 N6 DA 1 7 11.563 -0.393 22.483 1.00 21.87 N +ATOM 136 N1 DA 1 7 12.215 1.778 22.143 1.00 28.04 N +ATOM 137 C2 DA 1 7 11.970 3.063 22.331 1.00 28.63 C +ATOM 138 N3 DA 1 7 10.953 3.647 22.976 1.00 25.96 N +ATOM 139 C4 DA 1 7 10.124 2.747 23.492 1.00 23.50 C +ATOM 140 P DC 1 8 5.594 6.850 24.271 1.00 42.13 P +ATOM 141 OP1 DC 1 8 5.640 8.267 24.619 1.00 46.27 O +ATOM 142 OP2 DC 1 8 4.292 6.133 24.317 1.00 36.68 O +ATOM 143 O5' DC 1 8 6.232 6.733 22.830 1.00 40.48 O +ATOM 144 C5' DC 1 8 7.448 7.345 22.714 1.00 37.28 C +ATOM 145 C4' DC 1 8 8.111 6.830 21.494 1.00 35.12 C +ATOM 146 O4' DC 1 8 8.400 5.456 21.599 1.00 32.83 O +ATOM 147 C3' DC 1 8 7.278 6.957 20.210 1.00 37.61 C +ATOM 148 O3' DC 1 8 7.821 8.057 19.486 1.00 45.82 O +ATOM 149 C2' DC 1 8 7.507 5.662 19.430 1.00 33.27 C +ATOM 150 C1' DC 1 8 8.582 5.012 20.258 1.00 31.73 C +ATOM 151 N1 DC 1 8 8.507 3.599 20.314 1.00 29.18 N +ATOM 152 C2 DC 1 8 9.552 2.907 19.686 1.00 24.35 C +ATOM 153 O2 DC 1 8 10.420 3.547 19.100 1.00 25.85 O +ATOM 154 N3 DC 1 8 9.586 1.577 19.746 1.00 18.04 N +ATOM 155 C4 DC 1 8 8.643 0.949 20.400 1.00 21.40 C +ATOM 156 N4 DC 1 8 8.699 -0.378 20.411 1.00 21.79 N +ATOM 157 C5 DC 1 8 7.557 1.637 21.061 1.00 24.80 C +ATOM 158 C6 DC 1 8 7.536 2.963 20.997 1.00 27.38 C +ATOM 159 P DT 1 9 7.247 8.685 18.114 1.00 51.98 P +ATOM 160 OP1 DT 1 9 7.705 10.079 18.086 1.00 53.85 O +ATOM 161 OP2 DT 1 9 5.785 8.387 18.009 1.00 51.55 O +ATOM 162 O5' DT 1 9 8.058 7.945 16.932 1.00 49.80 O +ATOM 163 C5' DT 1 9 9.398 8.346 16.489 1.00 46.28 C +ATOM 164 C4' DT 1 9 9.764 7.526 15.261 1.00 41.54 C +ATOM 165 O4' DT 1 9 9.738 6.129 15.676 1.00 37.72 O +ATOM 166 C3' DT 1 9 8.725 7.647 14.107 1.00 40.28 C +ATOM 167 O3' DT 1 9 9.345 7.651 12.822 1.00 45.67 O +ATOM 168 C2' DT 1 9 7.900 6.367 14.237 1.00 37.16 C +ATOM 169 C1' DT 1 9 8.920 5.395 14.789 1.00 34.30 C +ATOM 170 N1 DT 1 9 8.320 4.202 15.458 1.00 29.10 N +ATOM 171 C2 DT 1 9 8.985 3.024 15.244 1.00 24.35 C +ATOM 172 O2 DT 1 9 9.992 2.946 14.586 1.00 28.56 O +ATOM 173 N3 DT 1 9 8.450 1.949 15.841 1.00 22.66 N +ATOM 174 C4 DT 1 9 7.320 1.927 16.596 1.00 28.06 C +ATOM 175 O4 DT 1 9 6.943 0.865 17.076 1.00 32.53 O +ATOM 176 C5 DT 1 9 6.654 3.188 16.770 1.00 28.63 C +ATOM 177 C7 DT 1 9 5.414 3.271 17.592 1.00 27.97 C +ATOM 178 C6 DT 1 9 7.183 4.257 16.199 1.00 29.37 C +ATOM 179 P DG 1 10 9.659 8.939 11.935 1.00 50.06 P +ATOM 180 OP1 DG 1 10 10.588 9.766 12.726 1.00 52.52 O +ATOM 181 OP2 DG 1 10 8.383 9.503 11.418 1.00 51.08 O +ATOM 182 O5' DG 1 10 10.523 8.318 10.748 1.00 44.80 O +ATOM 183 C5' DG 1 10 11.797 7.778 11.083 1.00 38.25 C +ATOM 184 C4' DG 1 10 12.115 6.640 10.163 1.00 31.92 C +ATOM 185 O4' DG 1 10 11.495 5.455 10.657 1.00 25.87 O +ATOM 186 C3' DG 1 10 11.678 6.819 8.706 1.00 31.57 C +ATOM 187 O3' DG 1 10 12.765 6.293 8.018 1.00 37.48 O +ATOM 188 C2' DG 1 10 10.418 5.948 8.581 1.00 24.58 C +ATOM 189 C1' DG 1 10 10.648 4.912 9.685 1.00 22.42 C +ATOM 190 N9 DG 1 10 9.483 4.479 10.378 1.00 23.61 N +ATOM 191 C8 DG 1 10 8.504 5.360 10.665 1.00 24.86 C +ATOM 192 N7 DG 1 10 7.524 4.824 11.318 1.00 26.86 N +ATOM 193 C5 DG 1 10 7.899 3.507 11.475 1.00 26.34 C +ATOM 194 C6 DG 1 10 7.216 2.444 12.105 1.00 27.63 C +ATOM 195 O6 DG 1 10 6.114 2.472 12.665 1.00 30.11 O +ATOM 196 N1 DG 1 10 7.958 1.268 12.048 1.00 26.42 N +ATOM 197 C2 DG 1 10 9.186 1.166 11.451 1.00 24.86 C +ATOM 198 N2 DG 1 10 9.763 -0.029 11.475 1.00 26.69 N +ATOM 199 N3 DG 1 10 9.814 2.155 10.854 1.00 24.68 N +ATOM 200 C4 DG 1 10 9.126 3.295 10.931 1.00 24.92 C +ATOM 201 P DG 1 11 13.061 6.241 6.472 1.00 38.55 P +ATOM 202 OP1 DG 1 11 14.544 6.206 6.322 1.00 39.43 O +ATOM 203 OP2 DG 1 11 12.270 7.300 5.801 1.00 42.04 O +ATOM 204 O5' DG 1 11 12.450 4.785 6.079 1.00 34.81 O +ATOM 205 C5' DG 1 11 12.962 3.473 6.488 1.00 27.48 C +ATOM 206 C4' DG 1 11 11.963 2.414 6.081 1.00 19.80 C +ATOM 207 O4' DG 1 11 10.803 2.551 6.909 1.00 21.03 O +ATOM 208 C3' DG 1 11 11.475 2.529 4.624 1.00 15.49 C +ATOM 209 O3' DG 1 11 11.362 1.241 4.122 1.00 19.50 O +ATOM 210 C2' DG 1 11 10.081 3.115 4.770 1.00 14.38 C +ATOM 211 C1' DG 1 11 9.698 2.442 6.074 1.00 20.90 C +ATOM 212 N9 DG 1 11 8.590 3.044 6.722 1.00 22.38 N +ATOM 213 C8 DG 1 11 8.028 4.279 6.721 1.00 18.50 C +ATOM 214 N7 DG 1 11 6.984 4.354 7.488 1.00 17.39 N +ATOM 215 C5 DG 1 11 6.856 3.076 8.028 1.00 22.99 C +ATOM 216 C6 DG 1 11 5.881 2.541 8.925 1.00 23.47 C +ATOM 217 O6 DG 1 11 4.916 3.122 9.448 1.00 23.00 O +ATOM 218 N1 DG 1 11 6.097 1.192 9.204 1.00 20.81 N +ATOM 219 C2 DG 1 11 7.116 0.452 8.681 1.00 18.91 C +ATOM 220 N2 DG 1 11 7.172 -0.825 9.076 1.00 18.49 N +ATOM 221 N3 DG 1 11 8.036 0.935 7.842 1.00 20.62 N +ATOM 222 C4 DG 1 11 7.837 2.254 7.558 1.00 23.58 C +ATOM 223 P DC 1 12 12.420 0.525 3.170 1.00 25.14 P +ATOM 224 OP1 DC 1 12 13.768 0.601 3.782 1.00 24.98 O +ATOM 225 OP2 DC 1 12 12.199 1.010 1.789 1.00 24.62 O +ATOM 226 O5' DC 1 12 11.937 -0.983 3.261 1.00 24.56 O +ATOM 227 C5' DC 1 12 12.342 -1.809 4.323 1.00 20.59 C +ATOM 228 C4' DC 1 12 11.259 -2.813 4.533 1.00 21.16 C +ATOM 229 O4' DC 1 12 10.083 -2.103 4.943 1.00 20.82 O +ATOM 230 C3' DC 1 12 10.862 -3.544 3.252 1.00 23.30 C +ATOM 231 O3' DC 1 12 10.712 -4.873 3.608 1.00 29.14 O +ATOM 232 C2' DC 1 12 9.509 -2.903 2.857 1.00 21.02 C +ATOM 233 C1' DC 1 12 8.974 -2.605 4.250 1.00 21.08 C +ATOM 234 N1 DC 1 12 7.941 -1.559 4.389 1.00 19.98 N +ATOM 235 C2 DC 1 12 6.841 -1.658 5.248 1.00 19.06 C +ATOM 236 O2 DC 1 12 6.685 -2.705 5.882 1.00 19.88 O +ATOM 237 N3 DC 1 12 5.952 -0.625 5.348 1.00 15.81 N +ATOM 238 C4 DC 1 12 6.159 0.482 4.643 1.00 18.25 C +ATOM 239 N4 DC 1 12 5.275 1.492 4.754 1.00 16.50 N +ATOM 240 C5 DC 1 12 7.299 0.599 3.782 1.00 17.49 C +ATOM 241 C6 DC 1 12 8.161 -0.426 3.700 1.00 20.39 C +ATOM 242 P DG 1 13 10.742 -6.059 2.562 1.00 28.81 P +ATOM 243 OP1 DG 1 13 11.441 -7.174 3.231 1.00 27.16 O +ATOM 244 OP2 DG 1 13 11.208 -5.557 1.236 1.00 24.65 O +ATOM 245 O5' DG 1 13 9.196 -6.431 2.439 1.00 25.42 O +ATOM 246 C5' DG 1 13 8.400 -6.774 3.526 1.00 17.24 C +ATOM 247 C4' DG 1 13 6.959 -6.588 3.117 1.00 14.64 C +ATOM 248 O4' DG 1 13 6.641 -5.167 3.160 1.00 16.04 O +ATOM 249 C3' DG 1 13 6.620 -7.054 1.683 1.00 15.79 C +ATOM 250 O3' DG 1 13 5.403 -7.768 1.718 1.00 17.34 O +ATOM 251 C2' DG 1 13 6.436 -5.738 0.925 1.00 14.91 C +ATOM 252 C1' DG 1 13 5.848 -4.897 2.047 1.00 16.42 C +ATOM 253 N9 DG 1 13 5.714 -3.483 1.767 1.00 17.49 N +ATOM 254 C8 DG 1 13 6.464 -2.809 0.859 1.00 17.77 C +ATOM 255 N7 DG 1 13 6.096 -1.571 0.751 1.00 19.74 N +ATOM 256 C5 DG 1 13 5.009 -1.448 1.631 1.00 15.71 C +ATOM 257 C6 DG 1 13 4.184 -0.340 1.944 1.00 19.28 C +ATOM 258 O6 DG 1 13 4.271 0.805 1.504 1.00 21.52 O +ATOM 259 N1 DG 1 13 3.225 -0.621 2.909 1.00 18.81 N +ATOM 260 C2 DG 1 13 3.043 -1.846 3.459 1.00 18.51 C +ATOM 261 N2 DG 1 13 2.059 -1.963 4.362 1.00 19.50 N +ATOM 262 N3 DG 1 13 3.814 -2.884 3.179 1.00 16.28 N +ATOM 263 C4 DG 1 13 4.781 -2.599 2.268 1.00 13.77 C +ATOM 264 P DG 1 14 5.028 -8.780 0.549 1.00 18.74 P +ATOM 265 OP1 DG 1 14 3.966 -9.664 1.068 1.00 19.64 O +ATOM 266 OP2 DG 1 14 6.294 -9.361 0.051 1.00 21.20 O +ATOM 267 O5' DG 1 14 4.410 -7.818 -0.587 1.00 19.11 O +ATOM 268 C5' DG 1 14 2.989 -7.666 -0.824 1.00 20.73 C +ATOM 269 C4' DG 1 14 2.242 -6.940 0.292 1.00 20.67 C +ATOM 270 O4' DG 1 14 2.893 -5.709 0.610 1.00 17.20 O +ATOM 271 C3' DG 1 14 0.810 -6.541 -0.089 1.00 18.97 C +ATOM 272 O3' DG 1 14 -0.035 -7.657 0.090 1.00 18.19 O +ATOM 273 C2' DG 1 14 0.528 -5.482 0.939 1.00 16.60 C +ATOM 274 C1' DG 1 14 1.888 -4.799 0.988 1.00 16.43 C +ATOM 275 N9 DG 1 14 2.053 -3.520 0.262 1.00 18.67 N +ATOM 276 C8 DG 1 14 3.077 -3.301 -0.631 1.00 20.38 C +ATOM 277 N7 DG 1 14 3.115 -2.075 -1.129 1.00 17.22 N +ATOM 278 C5 DG 1 14 2.065 -1.409 -0.498 1.00 17.44 C +ATOM 279 C6 DG 1 14 1.586 -0.048 -0.620 1.00 18.46 C +ATOM 280 O6 DG 1 14 2.006 0.885 -1.333 1.00 17.90 O +ATOM 281 N1 DG 1 14 0.465 0.158 0.203 1.00 19.77 N +ATOM 282 C2 DG 1 14 -0.106 -0.798 1.026 1.00 19.55 C +ATOM 283 N2 DG 1 14 -1.170 -0.419 1.752 1.00 21.63 N +ATOM 284 N3 DG 1 14 0.325 -2.038 1.135 1.00 17.74 N +ATOM 285 C4 DG 1 14 1.397 -2.289 0.350 1.00 18.14 C +ATOM 286 P DT 1 15 -1.243 -8.021 -0.889 1.00 18.74 P +ATOM 287 OP1 DT 1 15 -1.696 -9.385 -0.559 1.00 20.45 O +ATOM 288 OP2 DT 1 15 -0.847 -7.689 -2.272 1.00 22.25 O +ATOM 289 O5' DT 1 15 -2.395 -7.012 -0.469 1.00 20.59 O +ATOM 290 C5' DT 1 15 -2.856 -6.783 0.835 1.00 23.66 C +ATOM 291 C4' DT 1 15 -3.976 -5.772 0.744 1.00 23.37 C +ATOM 292 O4' DT 1 15 -3.421 -4.457 0.726 1.00 25.06 O +ATOM 293 C3' DT 1 15 -4.866 -5.911 -0.474 1.00 20.67 C +ATOM 294 O3' DT 1 15 -6.050 -6.325 -0.003 1.00 15.11 O +ATOM 295 C2' DT 1 15 -5.066 -4.493 -0.983 1.00 25.33 C +ATOM 296 C1' DT 1 15 -4.084 -3.635 -0.193 1.00 24.74 C +ATOM 297 N1 DT 1 15 -2.998 -3.097 -1.066 1.00 20.74 N +ATOM 298 C2 DT 1 15 -3.243 -1.792 -1.289 1.00 19.84 C +ATOM 299 O2 DT 1 15 -4.194 -1.205 -0.819 1.00 21.77 O +ATOM 300 N3 DT 1 15 -2.317 -1.173 -2.075 1.00 15.86 N +ATOM 301 C4 DT 1 15 -1.197 -1.728 -2.652 1.00 18.38 C +ATOM 302 O4 DT 1 15 -0.465 -1.042 -3.343 1.00 19.98 O +ATOM 303 C5 DT 1 15 -1.008 -3.102 -2.394 1.00 17.12 C +ATOM 304 C7 DT 1 15 0.179 -3.812 -2.971 1.00 13.38 C +ATOM 305 C6 DT 1 15 -1.893 -3.714 -1.615 1.00 18.54 C +ATOM 306 P DG 1 16 -7.149 -6.973 -0.929 1.00 26.62 P +ATOM 307 OP1 DG 1 16 -8.045 -7.685 -0.002 1.00 32.13 O +ATOM 308 OP2 DG 1 16 -6.487 -7.688 -2.049 1.00 27.07 O +ATOM 309 O5' DG 1 16 -7.987 -5.771 -1.536 1.00 25.62 O +ATOM 310 C5' DG 1 16 -8.597 -4.868 -0.668 1.00 24.22 C +ATOM 311 C4' DG 1 16 -9.164 -3.678 -1.424 1.00 22.15 C +ATOM 312 O4' DG 1 16 -8.117 -2.821 -1.917 1.00 22.61 O +ATOM 313 C3' DG 1 16 -10.022 -3.994 -2.636 1.00 24.08 C +ATOM 314 O3' DG 1 16 -11.067 -3.089 -2.691 1.00 26.72 O +ATOM 315 C2' DG 1 16 -9.083 -3.769 -3.807 1.00 23.50 C +ATOM 316 C1' DG 1 16 -8.290 -2.593 -3.299 1.00 20.67 C +ATOM 317 N9 DG 1 16 -6.960 -2.580 -3.816 1.00 20.19 N +ATOM 318 C8 DG 1 16 -6.107 -3.651 -3.986 1.00 22.29 C +ATOM 319 N7 DG 1 16 -4.926 -3.308 -4.430 1.00 21.07 N +ATOM 320 C5 DG 1 16 -4.996 -1.920 -4.534 1.00 18.38 C +ATOM 321 C6 DG 1 16 -4.040 -1.004 -4.970 1.00 19.01 C +ATOM 322 O6 DG 1 16 -2.874 -1.218 -5.369 1.00 19.64 O +ATOM 323 N1 DG 1 16 -4.530 0.292 -4.923 1.00 21.22 N +ATOM 324 C2 DG 1 16 -5.796 0.655 -4.505 1.00 22.01 C +ATOM 325 N2 DG 1 16 -6.064 1.956 -4.572 1.00 23.27 N +ATOM 326 N3 DG 1 16 -6.724 -0.186 -4.116 1.00 19.82 N +ATOM 327 C4 DG 1 16 -6.259 -1.456 -4.143 1.00 20.28 C +ATOM 328 P DA 1 17 -12.141 -3.114 -3.881 1.00 30.65 P +ATOM 329 OP1 DA 1 17 -13.471 -3.093 -3.250 1.00 36.51 O +ATOM 330 OP2 DA 1 17 -11.801 -4.118 -4.920 1.00 28.57 O +ATOM 331 O5' DA 1 17 -11.934 -1.735 -4.562 1.00 32.72 O +ATOM 332 C5' DA 1 17 -11.905 -0.631 -3.788 1.00 30.16 C +ATOM 333 C4' DA 1 17 -11.588 0.551 -4.674 1.00 24.28 C +ATOM 334 O4' DA 1 17 -10.198 0.498 -5.092 1.00 19.76 O +ATOM 335 C3' DA 1 17 -12.415 0.685 -5.976 1.00 20.06 C +ATOM 336 O3' DA 1 17 -12.733 2.079 -6.175 1.00 20.77 O +ATOM 337 C2' DA 1 17 -11.459 0.162 -7.063 1.00 15.43 C +ATOM 338 C1' DA 1 17 -10.101 0.575 -6.502 1.00 18.73 C +ATOM 339 N9 DA 1 17 -9.008 -0.281 -6.870 1.00 22.37 N +ATOM 340 C8 DA 1 17 -9.013 -1.619 -6.718 1.00 23.48 C +ATOM 341 N7 DA 1 17 -7.885 -2.157 -7.095 1.00 21.63 N +ATOM 342 C5 DA 1 17 -7.102 -1.083 -7.506 1.00 18.78 C +ATOM 343 C6 DA 1 17 -5.782 -0.981 -8.015 1.00 19.58 C +ATOM 344 N6 DA 1 17 -4.996 -2.035 -8.202 1.00 23.86 N +ATOM 345 N1 DA 1 17 -5.280 0.238 -8.329 1.00 18.54 N +ATOM 346 C2 DA 1 17 -6.051 1.294 -8.115 1.00 19.32 C +ATOM 347 N3 DA 1 17 -7.300 1.316 -7.661 1.00 25.42 N +ATOM 348 C4 DA 1 17 -7.771 0.070 -7.362 1.00 23.25 C +ATOM 349 P DT 1 18 -13.711 2.697 -7.300 1.00 22.76 P +ATOM 350 OP1 DT 1 18 -14.333 3.898 -6.705 1.00 23.62 O +ATOM 351 OP2 DT 1 18 -14.565 1.635 -7.875 1.00 24.31 O +ATOM 352 O5' DT 1 18 -12.694 3.197 -8.410 1.00 24.20 O +ATOM 353 C5' DT 1 18 -11.554 3.886 -7.976 1.00 20.06 C +ATOM 354 C4' DT 1 18 -10.671 4.194 -9.151 1.00 19.34 C +ATOM 355 O4' DT 1 18 -9.743 3.124 -9.347 1.00 17.04 O +ATOM 356 C3' DT 1 18 -11.383 4.403 -10.494 1.00 21.37 C +ATOM 357 O3' DT 1 18 -10.885 5.673 -11.003 1.00 26.55 O +ATOM 358 C2' DT 1 18 -10.911 3.204 -11.345 1.00 19.75 C +ATOM 359 C1' DT 1 18 -9.551 2.911 -10.721 1.00 20.05 C +ATOM 360 N1 DT 1 18 -9.079 1.513 -10.794 1.00 21.57 N +ATOM 361 C2 DT 1 18 -7.752 1.311 -11.073 1.00 21.87 C +ATOM 362 O2 DT 1 18 -6.983 2.217 -11.324 1.00 19.95 O +ATOM 363 N3 DT 1 18 -7.353 0.011 -11.104 1.00 20.23 N +ATOM 364 C4 DT 1 18 -8.133 -1.069 -10.799 1.00 20.06 C +ATOM 365 O4 DT 1 18 -7.653 -2.188 -10.774 1.00 20.41 O +ATOM 366 C5 DT 1 18 -9.497 -0.780 -10.488 1.00 18.20 C +ATOM 367 C7 DT 1 18 -10.436 -1.897 -10.085 1.00 18.60 C +ATOM 368 C6 DT 1 18 -9.905 0.475 -10.446 1.00 19.40 C +ATOM 369 P DA 1 19 -11.112 6.372 -12.444 1.00 24.28 P +ATOM 370 OP1 DA 1 19 -11.251 7.827 -12.211 1.00 21.28 O +ATOM 371 OP2 DA 1 19 -12.167 5.650 -13.186 1.00 17.19 O +ATOM 372 O5' DA 1 19 -9.722 6.133 -13.208 1.00 18.29 O +ATOM 373 C5' DA 1 19 -8.483 6.749 -12.856 1.00 18.37 C +ATOM 374 C4' DA 1 19 -7.446 6.399 -13.917 1.00 18.70 C +ATOM 375 O4' DA 1 19 -7.156 4.989 -13.857 1.00 19.72 O +ATOM 376 C3' DA 1 19 -7.855 6.687 -15.374 1.00 21.39 C +ATOM 377 O3' DA 1 19 -6.810 7.394 -15.995 1.00 28.14 O +ATOM 378 C2' DA 1 19 -8.089 5.315 -16.024 1.00 19.03 C +ATOM 379 C1' DA 1 19 -7.285 4.382 -15.135 1.00 17.22 C +ATOM 380 N9 DA 1 19 -7.914 3.098 -14.884 1.00 17.84 N +ATOM 381 C8 DA 1 19 -9.138 2.723 -14.427 1.00 19.90 C +ATOM 382 N7 DA 1 19 -9.272 1.424 -14.268 1.00 21.41 N +ATOM 383 C5 DA 1 19 -8.029 0.922 -14.695 1.00 20.30 C +ATOM 384 C6 DA 1 19 -7.512 -0.387 -14.768 1.00 19.13 C +ATOM 385 N6 DA 1 19 -8.210 -1.474 -14.480 1.00 22.28 N +ATOM 386 N1 DA 1 19 -6.253 -0.551 -15.209 1.00 17.66 N +ATOM 387 C2 DA 1 19 -5.545 0.519 -15.534 1.00 22.49 C +ATOM 388 N3 DA 1 19 -5.915 1.794 -15.496 1.00 23.77 N +ATOM 389 C4 DA 1 19 -7.193 1.928 -15.042 1.00 22.00 C +ATOM 390 P DT 1 20 -6.863 7.814 -17.520 1.00 35.88 P +ATOM 391 OP1 DT 1 20 -6.059 9.058 -17.662 1.00 37.02 O +ATOM 392 OP2 DT 1 20 -8.289 7.793 -17.949 1.00 35.23 O +ATOM 393 O5' DT 1 20 -6.084 6.595 -18.235 1.00 35.77 O +ATOM 394 C5' DT 1 20 -4.911 5.956 -17.722 1.00 40.01 C +ATOM 395 C4' DT 1 20 -4.414 4.874 -18.697 1.00 42.97 C +ATOM 396 O4' DT 1 20 -4.928 3.613 -18.302 1.00 44.17 O +ATOM 397 C3' DT 1 20 -4.767 5.012 -20.203 1.00 48.12 C +ATOM 398 O3' DT 1 20 -3.587 4.938 -20.986 1.00 50.17 O +ATOM 399 C2' DT 1 20 -5.676 3.833 -20.510 1.00 44.15 C +ATOM 400 C1' DT 1 20 -5.257 2.857 -19.445 1.00 40.00 C +ATOM 401 N1 DT 1 20 -6.333 2.084 -19.018 1.00 30.70 N +ATOM 402 C2 DT 1 20 -5.997 0.787 -18.884 1.00 28.02 C +ATOM 403 O2 DT 1 20 -4.893 0.372 -19.131 1.00 28.51 O +ATOM 404 N3 DT 1 20 -6.993 -0.035 -18.426 1.00 25.45 N +ATOM 405 C4 DT 1 20 -8.257 0.341 -18.110 1.00 22.40 C +ATOM 406 O4 DT 1 20 -9.062 -0.501 -17.724 1.00 25.01 O +ATOM 407 C5 DT 1 20 -8.525 1.755 -18.260 1.00 23.82 C +ATOM 408 C7 DT 1 20 -9.874 2.298 -17.928 1.00 27.21 C +ATOM 409 C6 DT 1 20 -7.556 2.553 -18.710 1.00 24.08 C +TER 410 DT 1 20 +ATOM 411 O5' DT 2 21 -11.598 -10.089 -18.613 1.00 59.87 O +ATOM 412 C5' DT 2 21 -11.458 -10.632 -19.913 1.00 51.63 C +ATOM 413 C4' DT 2 21 -10.024 -10.505 -20.364 1.00 47.92 C +ATOM 414 O4' DT 2 21 -9.845 -9.188 -20.889 1.00 42.45 O +ATOM 415 C3' DT 2 21 -8.981 -10.681 -19.253 1.00 43.59 C +ATOM 416 O3' DT 2 21 -7.973 -11.511 -19.711 1.00 44.90 O +ATOM 417 C2' DT 2 21 -8.461 -9.271 -18.956 1.00 38.68 C +ATOM 418 C1' DT 2 21 -8.817 -8.500 -20.219 1.00 37.05 C +ATOM 419 N1 DT 2 21 -9.343 -7.145 -20.059 1.00 31.22 N +ATOM 420 C2 DT 2 21 -8.459 -6.319 -20.714 1.00 29.36 C +ATOM 421 O2 DT 2 21 -7.439 -6.719 -21.237 1.00 33.14 O +ATOM 422 N3 DT 2 21 -8.815 -5.014 -20.715 1.00 24.26 N +ATOM 423 C4 DT 2 21 -9.950 -4.482 -20.169 1.00 27.68 C +ATOM 424 O4 DT 2 21 -10.145 -3.279 -20.218 1.00 29.34 O +ATOM 425 C5 DT 2 21 -10.842 -5.410 -19.518 1.00 30.56 C +ATOM 426 C7 DT 2 21 -12.094 -4.917 -18.896 1.00 33.53 C +ATOM 427 C6 DT 2 21 -10.504 -6.685 -19.515 1.00 29.75 C +ATOM 428 P DA 2 22 -6.652 -11.802 -18.866 1.00 48.65 P +ATOM 429 OP1 DA 2 22 -5.885 -12.796 -19.646 1.00 51.28 O +ATOM 430 OP2 DA 2 22 -7.002 -12.054 -17.442 1.00 48.38 O +ATOM 431 O5' DA 2 22 -5.858 -10.461 -18.961 1.00 44.73 O +ATOM 432 C5' DA 2 22 -4.926 -10.519 -19.978 1.00 37.53 C +ATOM 433 C4' DA 2 22 -3.986 -9.419 -19.773 1.00 28.84 C +ATOM 434 O4' DA 2 22 -4.766 -8.224 -19.750 1.00 21.04 O +ATOM 435 C3' DA 2 22 -3.283 -9.544 -18.431 1.00 28.57 C +ATOM 436 O3' DA 2 22 -1.916 -9.641 -18.718 1.00 30.90 O +ATOM 437 C2' DA 2 22 -3.630 -8.266 -17.692 1.00 26.52 C +ATOM 438 C1' DA 2 22 -4.265 -7.386 -18.765 1.00 24.35 C +ATOM 439 N9 DA 2 22 -5.398 -6.693 -18.234 1.00 24.39 N +ATOM 440 C8 DA 2 22 -6.423 -7.169 -17.476 1.00 23.06 C +ATOM 441 N7 DA 2 22 -7.301 -6.257 -17.161 1.00 23.61 N +ATOM 442 C5 DA 2 22 -6.817 -5.132 -17.779 1.00 21.31 C +ATOM 443 C6 DA 2 22 -7.275 -3.818 -17.799 1.00 20.82 C +ATOM 444 N6 DA 2 22 -8.394 -3.461 -17.193 1.00 25.05 N +ATOM 445 N1 DA 2 22 -6.566 -2.878 -18.477 1.00 17.37 N +ATOM 446 C2 DA 2 22 -5.456 -3.270 -19.078 1.00 21.47 C +ATOM 447 N3 DA 2 22 -4.917 -4.496 -19.113 1.00 24.48 N +ATOM 448 C4 DA 2 22 -5.652 -5.379 -18.423 1.00 23.86 C +ATOM 449 P DT 2 23 -0.761 -9.364 -17.673 1.00 26.09 P +ATOM 450 OP1 DT 2 23 0.515 -9.762 -18.308 1.00 29.96 O +ATOM 451 OP2 DT 2 23 -1.184 -9.982 -16.410 1.00 26.46 O +ATOM 452 O5' DT 2 23 -0.775 -7.776 -17.524 1.00 22.76 O +ATOM 453 C5' DT 2 23 -0.256 -6.946 -18.538 1.00 22.24 C +ATOM 454 C4' DT 2 23 -0.326 -5.484 -18.114 1.00 24.50 C +ATOM 455 O4' DT 2 23 -1.661 -5.091 -17.749 1.00 22.31 O +ATOM 456 C3' DT 2 23 0.569 -5.045 -16.960 1.00 25.76 C +ATOM 457 O3' DT 2 23 1.344 -4.061 -17.486 1.00 26.50 O +ATOM 458 C2' DT 2 23 -0.394 -4.464 -15.917 1.00 22.80 C +ATOM 459 C1' DT 2 23 -1.589 -4.084 -16.766 1.00 21.93 C +ATOM 460 N1 DT 2 23 -2.863 -4.165 -16.028 1.00 22.98 N +ATOM 461 C2 DT 2 23 -3.608 -2.998 -15.989 1.00 19.18 C +ATOM 462 O2 DT 2 23 -3.258 -1.947 -16.492 1.00 21.12 O +ATOM 463 N3 DT 2 23 -4.777 -3.117 -15.330 1.00 14.50 N +ATOM 464 C4 DT 2 23 -5.269 -4.246 -14.725 1.00 18.43 C +ATOM 465 O4 DT 2 23 -6.345 -4.173 -14.164 1.00 25.58 O +ATOM 466 C5 DT 2 23 -4.459 -5.444 -14.805 1.00 17.70 C +ATOM 467 C7 DT 2 23 -4.930 -6.719 -14.166 1.00 16.66 C +ATOM 468 C6 DT 2 23 -3.302 -5.357 -15.456 1.00 21.13 C +ATOM 469 P DA 2 24 2.580 -3.414 -16.769 1.00 23.16 P +ATOM 470 OP1 DA 2 24 3.519 -3.057 -17.842 1.00 24.61 O +ATOM 471 OP2 DA 2 24 3.012 -4.284 -15.658 1.00 26.39 O +ATOM 472 O5' DA 2 24 1.963 -2.061 -16.242 1.00 20.34 O +ATOM 473 C5' DA 2 24 1.588 -1.138 -17.246 1.00 20.33 C +ATOM 474 C4' DA 2 24 1.119 0.125 -16.601 1.00 20.73 C +ATOM 475 O4' DA 2 24 -0.183 -0.104 -15.978 1.00 21.65 O +ATOM 476 C3' DA 2 24 2.046 0.632 -15.507 1.00 24.73 C +ATOM 477 O3' DA 2 24 2.021 2.044 -15.539 1.00 31.88 O +ATOM 478 C2' DA 2 24 1.378 0.087 -14.231 1.00 26.43 C +ATOM 479 C1' DA 2 24 -0.116 0.192 -14.590 1.00 24.64 C +ATOM 480 N9 DA 2 24 -1.074 -0.700 -13.834 1.00 20.82 N +ATOM 481 C8 DA 2 24 -0.846 -2.042 -13.582 1.00 16.40 C +ATOM 482 N7 DA 2 24 -1.806 -2.664 -12.928 1.00 20.75 N +ATOM 483 C5 DA 2 24 -2.766 -1.692 -12.725 1.00 19.05 C +ATOM 484 C6 DA 2 24 -4.010 -1.721 -12.093 1.00 17.65 C +ATOM 485 N6 DA 2 24 -4.532 -2.831 -11.507 1.00 17.16 N +ATOM 486 N1 DA 2 24 -4.718 -0.534 -12.056 1.00 21.49 N +ATOM 487 C2 DA 2 24 -4.195 0.598 -12.646 1.00 21.63 C +ATOM 488 N3 DA 2 24 -3.028 0.747 -13.263 1.00 18.16 N +ATOM 489 C4 DA 2 24 -2.338 -0.442 -13.279 1.00 19.64 C +ATOM 490 P DT 2 25 2.959 3.003 -14.654 1.00 33.40 P +ATOM 491 OP1 DT 2 25 3.310 4.160 -15.505 1.00 36.39 O +ATOM 492 OP2 DT 2 25 4.027 2.193 -14.028 1.00 35.58 O +ATOM 493 O5' DT 2 25 1.964 3.557 -13.554 1.00 28.58 O +ATOM 494 C5' DT 2 25 0.788 4.124 -14.118 1.00 29.34 C +ATOM 495 C4' DT 2 25 -0.162 4.564 -13.024 1.00 31.98 C +ATOM 496 O4' DT 2 25 -0.935 3.426 -12.499 1.00 32.50 O +ATOM 497 C3' DT 2 25 0.559 5.146 -11.799 1.00 34.51 C +ATOM 498 O3' DT 2 25 -0.161 6.278 -11.372 1.00 39.34 O +ATOM 499 C2' DT 2 25 0.490 4.013 -10.748 1.00 32.54 C +ATOM 500 C1' DT 2 25 -0.877 3.428 -11.065 1.00 29.27 C +ATOM 501 N1 DT 2 25 -1.153 2.023 -10.556 1.00 21.47 N +ATOM 502 C2 DT 2 25 -2.419 1.796 -10.051 1.00 19.66 C +ATOM 503 O2 DT 2 25 -3.284 2.655 -10.005 1.00 21.44 O +ATOM 504 N3 DT 2 25 -2.631 0.497 -9.623 1.00 21.27 N +ATOM 505 C4 DT 2 25 -1.742 -0.588 -9.644 1.00 22.59 C +ATOM 506 O4 DT 2 25 -2.101 -1.690 -9.215 1.00 25.62 O +ATOM 507 C5 DT 2 25 -0.442 -0.289 -10.182 1.00 20.40 C +ATOM 508 C7 DT 2 25 0.615 -1.360 -10.281 1.00 21.37 C +ATOM 509 C6 DT 2 25 -0.219 0.987 -10.613 1.00 22.48 C +ATOM 510 P DC 2 26 0.367 7.415 -10.380 1.00 42.44 P +ATOM 511 OP1 DC 2 26 0.513 8.617 -11.211 1.00 46.81 O +ATOM 512 OP2 DC 2 26 1.499 6.919 -9.568 1.00 39.96 O +ATOM 513 O5' DC 2 26 -0.852 7.649 -9.439 1.00 39.09 O +ATOM 514 C5' DC 2 26 -2.077 7.467 -9.978 1.00 36.81 C +ATOM 515 C4' DC 2 26 -2.984 7.360 -8.823 1.00 35.63 C +ATOM 516 O4' DC 2 26 -3.227 5.977 -8.577 1.00 30.59 O +ATOM 517 C3' DC 2 26 -2.314 7.915 -7.558 1.00 39.68 C +ATOM 518 O3' DC 2 26 -3.126 8.856 -6.912 1.00 46.05 O +ATOM 519 C2' DC 2 26 -2.066 6.710 -6.698 1.00 37.29 C +ATOM 520 C1' DC 2 26 -3.121 5.766 -7.208 1.00 32.52 C +ATOM 521 N1 DC 2 26 -2.684 4.461 -7.029 1.00 28.59 N +ATOM 522 C2 DC 2 26 -3.471 3.439 -6.549 1.00 26.50 C +ATOM 523 O2 DC 2 26 -4.657 3.662 -6.265 1.00 28.30 O +ATOM 524 N3 DC 2 26 -2.931 2.231 -6.405 1.00 20.48 N +ATOM 525 C4 DC 2 26 -1.665 2.044 -6.722 1.00 19.16 C +ATOM 526 N4 DC 2 26 -1.182 0.814 -6.583 1.00 19.49 N +ATOM 527 C5 DC 2 26 -0.830 3.085 -7.216 1.00 22.35 C +ATOM 528 C6 DC 2 26 -1.377 4.282 -7.344 1.00 23.80 C +ATOM 529 P DA 2 27 -2.639 9.782 -5.683 1.00 49.93 P +ATOM 530 OP1 DA 2 27 -3.217 11.093 -5.970 1.00 52.90 O +ATOM 531 OP2 DA 2 27 -1.166 9.641 -5.463 1.00 48.55 O +ATOM 532 O5' DA 2 27 -3.460 9.213 -4.426 1.00 46.14 O +ATOM 533 C5' DA 2 27 -4.905 9.161 -4.478 1.00 41.33 C +ATOM 534 C4' DA 2 27 -5.389 8.413 -3.280 1.00 36.31 C +ATOM 535 O4' DA 2 27 -4.944 7.072 -3.438 1.00 33.52 O +ATOM 536 C3' DA 2 27 -4.773 8.925 -1.981 1.00 34.20 C +ATOM 537 O3' DA 2 27 -5.822 8.884 -1.004 1.00 40.48 O +ATOM 538 C2' DA 2 27 -3.679 7.898 -1.698 1.00 26.15 C +ATOM 539 C1' DA 2 27 -4.354 6.667 -2.257 1.00 27.95 C +ATOM 540 N9 DA 2 27 -3.450 5.643 -2.597 1.00 25.46 N +ATOM 541 C8 DA 2 27 -2.316 6.043 -3.220 1.00 25.84 C +ATOM 542 N7 DA 2 27 -1.520 5.062 -3.488 1.00 26.52 N +ATOM 543 C5 DA 2 27 -2.211 3.960 -3.014 1.00 23.90 C +ATOM 544 C6 DA 2 27 -1.904 2.584 -2.974 1.00 24.40 C +ATOM 545 N6 DA 2 27 -0.773 2.074 -3.484 1.00 22.34 N +ATOM 546 N1 DA 2 27 -2.821 1.761 -2.421 1.00 24.74 N +ATOM 547 C2 DA 2 27 -3.939 2.321 -1.917 1.00 26.31 C +ATOM 548 N3 DA 2 27 -4.298 3.594 -1.896 1.00 24.54 N +ATOM 549 C4 DA 2 27 -3.396 4.337 -2.465 1.00 19.83 C +ATOM 550 P DC 2 28 -5.744 9.351 0.530 1.00 42.30 P +ATOM 551 OP1 DC 2 28 -7.143 9.644 0.955 1.00 39.42 O +ATOM 552 OP2 DC 2 28 -4.690 10.388 0.649 1.00 46.43 O +ATOM 553 O5' DC 2 28 -5.277 8.014 1.290 1.00 32.58 O +ATOM 554 C5' DC 2 28 -6.096 6.828 1.197 1.00 25.89 C +ATOM 555 C4' DC 2 28 -5.389 5.642 1.811 1.00 27.32 C +ATOM 556 O4' DC 2 28 -4.356 5.217 0.953 1.00 26.30 O +ATOM 557 C3' DC 2 28 -4.628 5.988 3.083 1.00 30.60 C +ATOM 558 O3' DC 2 28 -5.475 5.674 4.193 1.00 37.20 O +ATOM 559 C2' DC 2 28 -3.364 5.113 3.032 1.00 26.11 C +ATOM 560 C1' DC 2 28 -3.553 4.381 1.718 1.00 25.79 C +ATOM 561 N1 DC 2 28 -2.338 4.204 0.958 1.00 26.38 N +ATOM 562 C2 DC 2 28 -1.820 2.921 0.950 1.00 22.69 C +ATOM 563 O2 DC 2 28 -2.398 2.040 1.590 1.00 22.40 O +ATOM 564 N3 DC 2 28 -0.685 2.679 0.254 1.00 18.05 N +ATOM 565 C4 DC 2 28 -0.099 3.657 -0.429 1.00 20.16 C +ATOM 566 N4 DC 2 28 1.019 3.358 -1.098 1.00 21.08 N +ATOM 567 C5 DC 2 28 -0.621 4.993 -0.435 1.00 23.82 C +ATOM 568 C6 DC 2 28 -1.740 5.215 0.263 1.00 26.19 C +ATOM 569 P DC 2 29 -5.097 5.750 5.763 1.00 38.62 P +ATOM 570 OP1 DC 2 29 -6.344 5.545 6.534 1.00 44.09 O +ATOM 571 OP2 DC 2 29 -4.262 6.941 6.012 1.00 29.60 O +ATOM 572 O5' DC 2 29 -4.200 4.472 5.973 1.00 38.40 O +ATOM 573 C5' DC 2 29 -4.776 3.233 6.239 1.00 35.35 C +ATOM 574 C4' DC 2 29 -3.667 2.295 6.638 1.00 31.07 C +ATOM 575 O4' DC 2 29 -2.747 2.100 5.534 1.00 27.98 O +ATOM 576 C3' DC 2 29 -2.801 2.760 7.799 1.00 29.33 C +ATOM 577 O3' DC 2 29 -2.719 1.683 8.624 1.00 32.49 O +ATOM 578 C2' DC 2 29 -1.407 3.026 7.199 1.00 24.94 C +ATOM 579 C1' DC 2 29 -1.411 2.054 6.035 1.00 24.11 C +ATOM 580 N1 DC 2 29 -0.370 2.401 4.924 1.00 21.99 N +ATOM 581 C2 DC 2 29 0.511 1.357 4.533 1.00 19.47 C +ATOM 582 O2 DC 2 29 0.407 0.222 5.045 1.00 22.58 O +ATOM 583 N3 DC 2 29 1.425 1.636 3.569 1.00 19.77 N +ATOM 584 C4 DC 2 29 1.522 2.875 3.020 1.00 22.71 C +ATOM 585 N4 DC 2 29 2.457 3.056 2.085 1.00 21.96 N +ATOM 586 C5 DC 2 29 0.659 3.955 3.405 1.00 23.72 C +ATOM 587 C6 DC 2 29 -0.256 3.674 4.351 1.00 22.83 C +ATOM 588 P DG 2 30 -3.645 1.565 9.895 1.00 34.66 P +ATOM 589 OP1 DG 2 30 -5.041 1.638 9.438 1.00 36.57 O +ATOM 590 OP2 DG 2 30 -3.142 2.503 10.916 1.00 35.66 O +ATOM 591 O5' DG 2 30 -3.358 0.085 10.369 1.00 34.65 O +ATOM 592 C5' DG 2 30 -3.631 -0.897 9.434 1.00 35.17 C +ATOM 593 C4' DG 2 30 -2.739 -2.115 9.613 1.00 34.54 C +ATOM 594 O4' DG 2 30 -1.527 -2.028 8.843 1.00 33.96 O +ATOM 595 C3' DG 2 30 -2.272 -2.478 11.023 1.00 32.81 C +ATOM 596 O3' DG 2 30 -2.227 -3.936 11.096 1.00 36.00 O +ATOM 597 C2' DG 2 30 -0.866 -1.861 11.118 1.00 28.61 C +ATOM 598 C1' DG 2 30 -0.379 -2.057 9.698 1.00 29.26 C +ATOM 599 N9 DG 2 30 0.412 -0.998 9.204 1.00 25.74 N +ATOM 600 C8 DG 2 30 0.096 0.302 9.242 1.00 25.16 C +ATOM 601 N7 DG 2 30 0.956 1.032 8.636 1.00 23.93 N +ATOM 602 C5 DG 2 30 1.873 0.142 8.149 1.00 20.15 C +ATOM 603 C6 DG 2 30 3.007 0.369 7.400 1.00 18.94 C +ATOM 604 O6 DG 2 30 3.484 1.435 7.011 1.00 20.75 O +ATOM 605 N1 DG 2 30 3.642 -0.791 7.100 1.00 21.44 N +ATOM 606 C2 DG 2 30 3.201 -2.021 7.488 1.00 21.36 C +ATOM 607 N2 DG 2 30 3.964 -3.046 7.085 1.00 19.92 N +ATOM 608 N3 DG 2 30 2.128 -2.251 8.181 1.00 19.96 N +ATOM 609 C4 DG 2 30 1.518 -1.116 8.470 1.00 22.25 C +ATOM 610 P DC 2 31 -1.938 -4.803 12.438 1.00 37.82 P +ATOM 611 OP1 DC 2 31 -2.473 -6.192 12.262 1.00 39.78 O +ATOM 612 OP2 DC 2 31 -2.330 -3.991 13.620 1.00 29.87 O +ATOM 613 O5' DC 2 31 -0.356 -4.942 12.439 1.00 38.23 O +ATOM 614 C5' DC 2 31 0.293 -5.687 11.445 1.00 35.39 C +ATOM 615 C4' DC 2 31 1.745 -5.400 11.569 1.00 33.82 C +ATOM 616 O4' DC 2 31 2.013 -4.044 11.233 1.00 34.44 O +ATOM 617 C3' DC 2 31 2.239 -5.547 12.991 1.00 34.19 C +ATOM 618 O3' DC 2 31 3.159 -6.540 12.880 1.00 39.91 O +ATOM 619 C2' DC 2 31 2.882 -4.185 13.350 1.00 31.84 C +ATOM 620 C1' DC 2 31 3.160 -3.671 11.956 1.00 32.42 C +ATOM 621 N1 DC 2 31 3.292 -2.222 11.794 1.00 30.54 N +ATOM 622 C2 DC 2 31 4.206 -1.562 10.974 1.00 24.94 C +ATOM 623 O2 DC 2 31 5.038 -2.227 10.335 1.00 27.00 O +ATOM 624 N3 DC 2 31 4.149 -0.206 10.919 1.00 26.13 N +ATOM 625 C4 DC 2 31 3.214 0.468 11.635 1.00 31.39 C +ATOM 626 N4 DC 2 31 3.199 1.820 11.561 1.00 32.13 N +ATOM 627 C5 DC 2 31 2.269 -0.222 12.464 1.00 34.14 C +ATOM 628 C6 DC 2 31 2.342 -1.553 12.502 1.00 33.77 C +ATOM 629 P DC 2 32 3.639 -7.514 14.022 1.00 44.77 P +ATOM 630 OP1 DC 2 32 3.469 -8.893 13.519 1.00 44.85 O +ATOM 631 OP2 DC 2 32 3.080 -7.108 15.343 1.00 47.49 O +ATOM 632 O5' DC 2 32 5.173 -7.187 14.014 1.00 39.57 O +ATOM 633 C5' DC 2 32 5.940 -7.381 12.886 1.00 34.94 C +ATOM 634 C4' DC 2 32 7.220 -6.636 13.113 1.00 31.95 C +ATOM 635 O4' DC 2 32 6.931 -5.224 12.924 1.00 31.30 O +ATOM 636 C3' DC 2 32 7.778 -6.759 14.552 1.00 30.64 C +ATOM 637 O3' DC 2 32 9.242 -6.819 14.524 1.00 32.79 O +ATOM 638 C2' DC 2 32 7.307 -5.450 15.196 1.00 28.13 C +ATOM 639 C1' DC 2 32 7.472 -4.513 14.006 1.00 28.40 C +ATOM 640 N1 DC 2 32 6.818 -3.121 14.147 1.00 25.77 N +ATOM 641 C2 DC 2 32 7.339 -2.016 13.410 1.00 29.10 C +ATOM 642 O2 DC 2 32 8.312 -2.220 12.654 1.00 28.26 O +ATOM 643 N3 DC 2 32 6.754 -0.760 13.562 1.00 31.32 N +ATOM 644 C4 DC 2 32 5.696 -0.621 14.411 1.00 28.34 C +ATOM 645 N4 DC 2 32 5.137 0.596 14.536 1.00 30.24 N +ATOM 646 C5 DC 2 32 5.170 -1.755 15.156 1.00 21.59 C +ATOM 647 C6 DC 2 32 5.754 -2.960 15.001 1.00 19.03 C +ATOM 648 P DA 2 33 10.061 -8.207 14.384 1.00 32.64 P +ATOM 649 OP1 DA 2 33 9.343 -9.026 13.386 1.00 33.43 O +ATOM 650 OP2 DA 2 33 10.283 -8.757 15.755 1.00 32.95 O +ATOM 651 O5' DA 2 33 11.489 -7.766 13.709 1.00 32.08 O +ATOM 652 C5' DA 2 33 11.593 -7.147 12.361 1.00 31.65 C +ATOM 653 C4' DA 2 33 12.681 -6.064 12.303 1.00 29.53 C +ATOM 654 O4' DA 2 33 12.184 -4.759 12.765 1.00 28.23 O +ATOM 655 C3' DA 2 33 13.915 -6.339 13.139 1.00 25.90 C +ATOM 656 O3' DA 2 33 15.001 -5.738 12.440 1.00 23.32 O +ATOM 657 C2' DA 2 33 13.581 -5.645 14.485 1.00 22.32 C +ATOM 658 C1' DA 2 33 12.739 -4.432 14.051 1.00 25.19 C +ATOM 659 N9 DA 2 33 11.650 -4.056 14.989 1.00 25.27 N +ATOM 660 C8 DA 2 33 10.964 -4.761 15.950 1.00 27.57 C +ATOM 661 N7 DA 2 33 10.044 -4.044 16.558 1.00 27.60 N +ATOM 662 C5 DA 2 33 10.139 -2.786 15.951 1.00 22.88 C +ATOM 663 C6 DA 2 33 9.440 -1.574 16.139 1.00 21.07 C +ATOM 664 N6 DA 2 33 8.480 -1.430 17.033 1.00 26.31 N +ATOM 665 N1 DA 2 33 9.760 -0.507 15.407 1.00 20.78 N +ATOM 666 C2 DA 2 33 10.709 -0.631 14.519 1.00 22.28 C +ATOM 667 N3 DA 2 33 11.441 -1.708 14.237 1.00 25.78 N +ATOM 668 C4 DA 2 33 11.097 -2.771 14.999 1.00 23.67 C +ATOM 669 P DG 2 34 16.529 -5.815 12.868 1.00 25.94 P +ATOM 670 OP1 DG 2 34 17.326 -5.957 11.622 1.00 21.78 O +ATOM 671 OP2 DG 2 34 16.667 -6.784 13.984 1.00 21.13 O +ATOM 672 O5' DG 2 34 16.790 -4.351 13.441 1.00 31.63 O +ATOM 673 C5' DG 2 34 16.578 -3.201 12.641 1.00 29.25 C +ATOM 674 C4' DG 2 34 16.618 -1.942 13.493 1.00 24.21 C +ATOM 675 O4' DG 2 34 15.382 -1.779 14.213 1.00 23.18 O +ATOM 676 C3' DG 2 34 17.757 -1.837 14.515 1.00 22.32 C +ATOM 677 O3' DG 2 34 18.451 -0.621 14.269 1.00 27.52 O +ATOM 678 C2' DG 2 34 17.045 -1.825 15.869 1.00 19.62 C +ATOM 679 C1' DG 2 34 15.672 -1.276 15.487 1.00 21.55 C +ATOM 680 N9 DG 2 34 14.623 -1.672 16.386 1.00 22.00 N +ATOM 681 C8 DG 2 34 14.425 -2.903 16.888 1.00 21.89 C +ATOM 682 N7 DG 2 34 13.420 -2.951 17.697 1.00 25.46 N +ATOM 683 C5 DG 2 34 12.955 -1.665 17.742 1.00 23.50 C +ATOM 684 C6 DG 2 34 11.875 -1.135 18.447 1.00 18.94 C +ATOM 685 O6 DG 2 34 11.104 -1.722 19.203 1.00 17.75 O +ATOM 686 N1 DG 2 34 11.710 0.196 18.211 1.00 16.12 N +ATOM 687 C2 DG 2 34 12.491 0.897 17.377 1.00 21.37 C +ATOM 688 N2 DG 2 34 12.203 2.189 17.265 1.00 21.93 N +ATOM 689 N3 DG 2 34 13.510 0.406 16.713 1.00 26.54 N +ATOM 690 C4 DG 2 34 13.657 -0.888 16.926 1.00 25.07 C +ATOM 691 P DT 2 35 19.622 -0.055 15.196 1.00 27.79 P +ATOM 692 OP1 DT 2 35 20.639 0.493 14.268 1.00 23.55 O +ATOM 693 OP2 DT 2 35 19.988 -1.087 16.191 1.00 26.09 O +ATOM 694 O5' DT 2 35 18.929 1.156 15.969 1.00 29.65 O +ATOM 695 C5' DT 2 35 17.980 1.956 15.316 1.00 29.01 C +ATOM 696 C4' DT 2 35 17.466 3.030 16.250 1.00 28.50 C +ATOM 697 O4' DT 2 35 16.292 2.573 16.907 1.00 25.07 O +ATOM 698 C3' DT 2 35 18.435 3.458 17.342 1.00 30.80 C +ATOM 699 O3' DT 2 35 19.020 4.692 17.015 1.00 37.23 O +ATOM 700 C2' DT 2 35 17.601 3.603 18.600 1.00 27.10 C +ATOM 701 C1' DT 2 35 16.243 3.076 18.215 1.00 24.04 C +ATOM 702 N1 DT 2 35 15.822 1.968 19.000 1.00 23.16 N +ATOM 703 C2 DT 2 35 14.742 2.253 19.797 1.00 23.04 C +ATOM 704 O2 DT 2 35 14.230 3.364 19.874 1.00 25.43 O +ATOM 705 N3 DT 2 35 14.284 1.160 20.519 1.00 19.09 N +ATOM 706 C4 DT 2 35 14.789 -0.160 20.505 1.00 18.57 C +ATOM 707 O4 DT 2 35 14.272 -1.021 21.221 1.00 22.36 O +ATOM 708 C5 DT 2 35 15.919 -0.391 19.627 1.00 18.75 C +ATOM 709 C7 DT 2 35 16.543 -1.770 19.536 1.00 15.98 C +ATOM 710 C6 DT 2 35 16.375 0.679 18.914 1.00 22.02 C +ATOM 711 P DG 2 36 20.418 5.196 17.633 1.00 46.91 P +ATOM 712 OP1 DG 2 36 21.026 6.048 16.593 1.00 50.85 O +ATOM 713 OP2 DG 2 36 21.187 4.051 18.174 1.00 49.72 O +ATOM 714 O5' DG 2 36 19.976 6.128 18.832 1.00 40.57 O +ATOM 715 C5' DG 2 36 18.883 6.947 18.707 1.00 34.80 C +ATOM 716 C4' DG 2 36 18.619 7.514 20.064 1.00 32.87 C +ATOM 717 O4' DG 2 36 17.801 6.590 20.802 1.00 32.80 O +ATOM 718 C3' DG 2 36 19.846 7.726 20.983 1.00 32.87 C +ATOM 719 O3' DG 2 36 19.416 8.725 21.898 1.00 39.64 O +ATOM 720 C2' DG 2 36 19.947 6.418 21.752 1.00 27.14 C +ATOM 721 C1' DG 2 36 18.471 6.188 22.001 1.00 27.74 C +ATOM 722 N9 DG 2 36 18.101 4.808 22.235 1.00 23.55 N +ATOM 723 C8 DG 2 36 18.916 3.837 21.698 1.00 24.43 C +ATOM 724 N7 DG 2 36 18.498 2.620 21.914 1.00 23.46 N +ATOM 725 C5 DG 2 36 17.320 2.776 22.627 1.00 21.87 C +ATOM 726 C6 DG 2 36 16.428 1.765 23.124 1.00 22.22 C +ATOM 727 O6 DG 2 36 16.516 0.525 23.048 1.00 22.28 O +ATOM 728 N1 DG 2 36 15.372 2.323 23.788 1.00 23.64 N +ATOM 729 C2 DG 2 36 15.173 3.668 23.953 1.00 24.54 C +ATOM 730 N2 DG 2 36 14.055 3.968 24.630 1.00 26.64 N +ATOM 731 N3 DG 2 36 15.980 4.663 23.491 1.00 22.09 N +ATOM 732 C4 DG 2 36 17.053 4.134 22.836 1.00 21.52 C +ATOM 733 P DG 2 37 20.209 9.620 22.981 1.00 42.58 P +ATOM 734 OP1 DG 2 37 19.838 10.998 22.643 1.00 46.33 O +ATOM 735 OP2 DG 2 37 21.654 9.238 23.044 1.00 40.38 O +ATOM 736 O5' DG 2 37 19.468 9.289 24.381 1.00 39.31 O +ATOM 737 C5' DG 2 37 18.030 9.497 24.481 1.00 35.08 C +ATOM 738 C4' DG 2 37 17.520 8.983 25.797 1.00 31.04 C +ATOM 739 O4' DG 2 37 17.351 7.547 25.696 1.00 31.72 O +ATOM 740 C3' DG 2 37 18.498 9.226 26.936 1.00 27.71 C +ATOM 741 O3' DG 2 37 17.763 9.580 27.992 1.00 28.68 O +ATOM 742 C2' DG 2 37 19.117 7.847 27.153 1.00 27.42 C +ATOM 743 C1' DG 2 37 17.917 6.957 26.831 1.00 30.34 C +ATOM 744 N9 DG 2 37 18.213 5.553 26.513 1.00 29.95 N +ATOM 745 C8 DG 2 37 19.329 5.368 25.760 1.00 30.36 C +ATOM 746 N7 DG 2 37 19.561 4.113 25.490 1.00 28.40 N +ATOM 747 C5 DG 2 37 18.505 3.421 26.106 1.00 26.15 C +ATOM 748 C6 DG 2 37 18.158 1.992 26.193 1.00 24.42 C +ATOM 749 O6 DG 2 37 18.747 0.998 25.707 1.00 22.43 O +ATOM 750 N1 DG 2 37 16.976 1.797 26.917 1.00 20.37 N +ATOM 751 C2 DG 2 37 16.260 2.811 27.500 1.00 17.36 C +ATOM 752 N2 DG 2 37 15.161 2.467 28.170 1.00 21.27 N +ATOM 753 N3 DG 2 37 16.575 4.078 27.424 1.00 22.93 N +ATOM 754 C4 DG 2 37 17.679 4.312 26.726 1.00 24.52 C +ATOM 755 P DT 2 38 18.319 9.883 29.454 1.00 38.36 P +ATOM 756 OP1 DT 2 38 17.403 10.917 29.980 1.00 42.42 O +ATOM 757 OP2 DT 2 38 19.804 10.104 29.416 1.00 34.15 O +ATOM 758 O5' DT 2 38 17.992 8.556 30.287 1.00 38.16 O +ATOM 759 C5' DT 2 38 16.622 8.165 30.533 1.00 32.78 C +ATOM 760 C4' DT 2 38 16.598 6.830 31.230 1.00 26.41 C +ATOM 761 O4' DT 2 38 17.158 5.819 30.353 1.00 25.69 O +ATOM 762 C3' DT 2 38 17.429 6.837 32.504 1.00 25.09 C +ATOM 763 O3' DT 2 38 16.512 6.478 33.502 1.00 31.63 O +ATOM 764 C2' DT 2 38 18.508 5.770 32.254 1.00 22.99 C +ATOM 765 C1' DT 2 38 17.876 4.928 31.152 1.00 24.06 C +ATOM 766 N1 DT 2 38 18.807 4.203 30.347 1.00 21.85 N +ATOM 767 C2 DT 2 38 18.665 2.842 30.194 1.00 21.85 C +ATOM 768 O2 DT 2 38 17.770 2.206 30.719 1.00 22.75 O +ATOM 769 N3 DT 2 38 19.604 2.258 29.412 1.00 19.11 N +ATOM 770 C4 DT 2 38 20.641 2.912 28.787 1.00 21.21 C +ATOM 771 O4 DT 2 38 21.430 2.284 28.104 1.00 19.30 O +ATOM 772 C5 DT 2 38 20.709 4.327 28.998 1.00 22.77 C +ATOM 773 C7 DT 2 38 21.812 5.102 28.355 1.00 25.69 C +ATOM 774 C6 DT 2 38 19.808 4.908 29.759 1.00 20.64 C +ATOM 775 P DA 2 39 16.665 6.402 35.088 1.00 33.10 P +ATOM 776 OP1 DA 2 39 15.405 6.948 35.666 1.00 38.00 O +ATOM 777 OP2 DA 2 39 17.991 6.927 35.497 1.00 28.88 O +ATOM 778 O5' DA 2 39 16.673 4.830 35.319 1.00 31.82 O +ATOM 779 C5' DA 2 39 15.610 4.062 34.817 1.00 25.90 C +ATOM 780 C4' DA 2 39 15.866 2.618 35.133 1.00 20.91 C +ATOM 781 O4' DA 2 39 16.845 2.063 34.234 1.00 18.61 O +ATOM 782 C3' DA 2 39 16.418 2.387 36.521 1.00 19.95 C +ATOM 783 O3' DA 2 39 15.839 1.236 36.992 1.00 25.84 O +ATOM 784 C2' DA 2 39 17.898 2.184 36.278 1.00 18.34 C +ATOM 785 C1' DA 2 39 17.853 1.420 34.983 1.00 20.20 C +ATOM 786 N9 DA 2 39 19.039 1.592 34.180 1.00 22.15 N +ATOM 787 C8 DA 2 39 19.646 2.791 33.969 1.00 21.24 C +ATOM 788 N7 DA 2 39 20.667 2.739 33.156 1.00 18.54 N +ATOM 789 C5 DA 2 39 20.723 1.417 32.805 1.00 19.80 C +ATOM 790 C6 DA 2 39 21.568 0.711 31.970 1.00 20.67 C +ATOM 791 N6 DA 2 39 22.598 1.259 31.311 1.00 17.81 N +ATOM 792 N1 DA 2 39 21.336 -0.603 31.842 1.00 20.65 N +ATOM 793 C2 DA 2 39 20.310 -1.153 32.510 1.00 21.33 C +ATOM 794 N3 DA 2 39 19.447 -0.588 33.316 1.00 20.49 N +ATOM 795 C4 DA 2 39 19.723 0.697 33.441 1.00 21.07 C +ATOM 796 P DT 2 40 16.080 0.605 38.432 1.00 35.66 P +ATOM 797 OP1 DT 2 40 14.759 0.068 38.844 1.00 36.52 O +ATOM 798 OP2 DT 2 40 16.805 1.562 39.295 1.00 36.37 O +ATOM 799 O5' DT 2 40 17.049 -0.617 38.146 1.00 34.26 O +ATOM 800 C5' DT 2 40 16.549 -1.732 37.517 1.00 32.88 C +ATOM 801 C4' DT 2 40 17.616 -2.795 37.443 1.00 32.91 C +ATOM 802 O4' DT 2 40 18.623 -2.414 36.452 1.00 33.80 O +ATOM 803 C3' DT 2 40 18.331 -3.140 38.763 1.00 33.17 C +ATOM 804 O3' DT 2 40 18.404 -4.567 38.908 1.00 36.37 O +ATOM 805 C2' DT 2 40 19.723 -2.515 38.564 1.00 31.40 C +ATOM 806 C1' DT 2 40 19.887 -2.581 37.017 1.00 30.40 C +ATOM 807 N1 DT 2 40 20.895 -1.621 36.417 1.00 24.42 N +ATOM 808 C2 DT 2 40 21.757 -2.165 35.482 1.00 23.95 C +ATOM 809 O2 DT 2 40 21.712 -3.328 35.138 1.00 24.59 O +ATOM 810 N3 DT 2 40 22.709 -1.310 34.996 1.00 20.43 N +ATOM 811 C4 DT 2 40 22.879 0.011 35.338 1.00 21.38 C +ATOM 812 O4 DT 2 40 23.757 0.674 34.793 1.00 22.72 O +ATOM 813 C5 DT 2 40 21.932 0.525 36.299 1.00 20.29 C +ATOM 814 C7 DT 2 40 22.024 1.958 36.743 1.00 25.35 C +ATOM 815 C6 DT 2 40 21.007 -0.308 36.795 1.00 16.88 C +TER 816 DT 2 40 +ATOM 817 N PRO 3 6 4.158 -11.918 21.127 1.00 34.46 N +ATOM 818 CA PRO 3 6 5.270 -12.723 21.493 1.00 30.50 C +ATOM 819 C PRO 3 6 5.678 -13.432 20.239 1.00 25.85 C +ATOM 820 O PRO 3 6 4.896 -13.511 19.292 1.00 23.69 O +ATOM 821 CB PRO 3 6 4.693 -13.774 22.447 1.00 30.53 C +ATOM 822 CG PRO 3 6 3.409 -13.181 23.001 1.00 30.39 C +ATOM 823 CD PRO 3 6 2.988 -12.105 22.022 1.00 30.95 C +ATOM 824 N LEU 3 7 6.874 -13.953 20.218 1.00 23.54 N +ATOM 825 CA LEU 3 7 7.341 -14.715 19.077 1.00 22.01 C +ATOM 826 C LEU 3 7 6.773 -16.171 19.304 1.00 17.65 C +ATOM 827 O LEU 3 7 6.262 -16.454 20.395 1.00 19.22 O +ATOM 828 CB LEU 3 7 8.903 -14.785 19.111 1.00 20.28 C +ATOM 829 CG LEU 3 7 9.595 -13.433 19.060 1.00 18.38 C +ATOM 830 CD1 LEU 3 7 11.050 -13.624 18.660 1.00 21.78 C +ATOM 831 CD2 LEU 3 7 8.892 -12.602 18.002 1.00 18.54 C +ATOM 832 N THR 3 8 6.874 -17.087 18.308 1.00 11.53 N +ATOM 833 CA THR 3 8 6.407 -18.471 18.425 1.00 15.25 C +ATOM 834 C THR 3 8 7.380 -19.226 19.303 1.00 20.19 C +ATOM 835 O THR 3 8 8.501 -18.777 19.535 1.00 20.19 O +ATOM 836 CB THR 3 8 6.407 -19.138 17.043 1.00 17.70 C +ATOM 837 OG1 THR 3 8 7.743 -19.342 16.627 1.00 17.06 O +ATOM 838 CG2 THR 3 8 5.665 -18.275 16.028 1.00 17.98 C +ATOM 839 N GLN 3 9 6.958 -20.364 19.776 1.00 19.69 N +ATOM 840 CA GLN 3 9 7.788 -21.186 20.616 1.00 19.29 C +ATOM 841 C GLN 3 9 9.112 -21.577 19.907 1.00 17.49 C +ATOM 842 O GLN 3 9 10.184 -21.578 20.520 1.00 15.89 O +ATOM 843 CB GLN 3 9 6.955 -22.428 21.032 1.00 33.43 C +ATOM 844 CG GLN 3 9 7.560 -23.330 22.158 1.00 44.88 C +ATOM 845 CD GLN 3 9 7.643 -22.659 23.560 1.00 66.15 C +ATOM 846 OE1 GLN 3 9 8.512 -22.985 24.404 1.00 62.43 O +ATOM 847 NE2 GLN 3 9 6.745 -21.703 23.798 1.00 62.43 N +ATOM 848 N GLU 3 10 9.031 -21.910 18.610 1.00 13.41 N +ATOM 849 CA GLU 3 10 10.220 -22.280 17.866 1.00 13.78 C +ATOM 850 C GLU 3 10 11.160 -21.071 17.773 1.00 15.70 C +ATOM 851 O GLU 3 10 12.357 -21.214 18.055 1.00 14.42 O +ATOM 852 CB GLU 3 10 9.901 -22.880 16.484 1.00 16.33 C +ATOM 853 CG GLU 3 10 11.082 -23.690 15.892 1.00 20.96 C +ATOM 854 CD GLU 3 10 10.778 -24.345 14.568 1.00 22.48 C +ATOM 855 OE1 GLU 3 10 9.671 -24.390 14.090 1.00 24.34 O +ATOM 856 OE2 GLU 3 10 11.830 -24.863 13.987 1.00 20.91 O +ATOM 857 N GLN 3 11 10.601 -19.848 17.534 1.00 15.91 N +ATOM 858 CA GLN 3 11 11.405 -18.596 17.492 1.00 11.45 C +ATOM 859 C GLN 3 11 12.057 -18.383 18.871 1.00 13.13 C +ATOM 860 O GLN 3 11 13.210 -17.967 18.979 1.00 15.75 O +ATOM 861 CB GLN 3 11 10.581 -17.352 17.121 1.00 10.10 C +ATOM 862 CG GLN 3 11 10.319 -17.288 15.619 1.00 10.76 C +ATOM 863 CD GLN 3 11 9.395 -16.167 15.212 1.00 15.88 C +ATOM 864 OE1 GLN 3 11 8.392 -15.886 15.882 1.00 17.75 O +ATOM 865 NE2 GLN 3 11 9.725 -15.523 14.097 1.00 17.09 N +ATOM 866 N LEU 3 12 11.332 -18.677 19.944 1.00 13.35 N +ATOM 867 CA LEU 3 12 11.943 -18.498 21.261 1.00 16.59 C +ATOM 868 C LEU 3 12 13.109 -19.482 21.510 1.00 17.31 C +ATOM 869 O LEU 3 12 14.115 -19.136 22.130 1.00 13.94 O +ATOM 870 CB LEU 3 12 10.932 -18.522 22.404 1.00 18.33 C +ATOM 871 CG LEU 3 12 9.909 -17.409 22.328 1.00 22.81 C +ATOM 872 CD1 LEU 3 12 9.040 -17.487 23.575 1.00 24.39 C +ATOM 873 CD2 LEU 3 12 10.626 -16.065 22.293 1.00 25.34 C +ATOM 874 N GLU 3 13 12.967 -20.704 21.018 1.00 15.65 N +ATOM 875 CA GLU 3 13 13.990 -21.724 21.167 1.00 15.32 C +ATOM 876 C GLU 3 13 15.257 -21.331 20.423 1.00 11.05 C +ATOM 877 O GLU 3 13 16.365 -21.455 20.934 1.00 12.72 O +ATOM 878 CB GLU 3 13 13.442 -23.067 20.676 1.00 18.84 C +ATOM 879 CG GLU 3 13 12.481 -23.673 21.712 1.00 30.08 C +ATOM 880 CD GLU 3 13 11.460 -24.630 21.165 1.00 38.17 C +ATOM 881 OE1 GLU 3 13 11.694 -24.999 19.925 1.00 33.96 O +ATOM 882 OE2 GLU 3 13 10.509 -25.017 21.826 1.00 45.96 O +ATOM 883 N ASP 3 14 15.048 -20.821 19.196 1.00 12.71 N +ATOM 884 CA ASP 3 14 16.103 -20.351 18.324 1.00 9.73 C +ATOM 885 C ASP 3 14 16.899 -19.266 19.075 1.00 13.68 C +ATOM 886 O ASP 3 14 18.128 -19.295 19.084 1.00 12.78 O +ATOM 887 CB ASP 3 14 15.518 -19.785 17.007 1.00 13.50 C +ATOM 888 CG ASP 3 14 15.082 -20.803 15.963 1.00 14.27 C +ATOM 889 OD1 ASP 3 14 15.141 -22.019 16.102 1.00 10.66 O +ATOM 890 OD2 ASP 3 14 14.623 -20.219 14.881 1.00 12.06 O +ATOM 891 N ALA 3 15 16.186 -18.313 19.723 1.00 13.83 N +ATOM 892 CA ALA 3 15 16.836 -17.246 20.488 1.00 7.58 C +ATOM 893 C ALA 3 15 17.587 -17.802 21.672 1.00 10.23 C +ATOM 894 O ALA 3 15 18.653 -17.306 21.999 1.00 12.35 O +ATOM 895 CB ALA 3 15 15.864 -16.173 20.939 1.00 8.87 C +ATOM 896 N ARG 3 16 17.041 -18.840 22.329 1.00 10.48 N +ATOM 897 CA ARG 3 16 17.731 -19.437 23.479 1.00 10.26 C +ATOM 898 C ARG 3 16 19.018 -20.132 23.025 1.00 11.21 C +ATOM 899 O ARG 3 16 20.047 -20.042 23.693 1.00 11.45 O +ATOM 900 CB ARG 3 16 16.842 -20.369 24.331 1.00 15.63 C +ATOM 901 CG ARG 3 16 15.810 -19.611 25.189 1.00 20.84 C +ATOM 902 CD ARG 3 16 14.988 -20.456 26.196 1.00 28.65 C +ATOM 903 NE ARG 3 16 14.232 -21.602 25.616 1.00 38.83 N +ATOM 904 CZ ARG 3 16 12.907 -21.649 25.244 1.00 43.20 C +ATOM 905 NH1 ARG 3 16 12.081 -20.605 25.363 1.00 48.55 N +ATOM 906 NH2 ARG 3 16 12.421 -22.791 24.741 1.00 50.31 N +ATOM 907 N ARG 3 17 18.962 -20.824 21.865 1.00 13.02 N +ATOM 908 CA ARG 3 17 20.142 -21.517 21.309 1.00 13.73 C +ATOM 909 C ARG 3 17 21.226 -20.504 20.961 1.00 12.32 C +ATOM 910 O ARG 3 17 22.393 -20.665 21.320 1.00 13.64 O +ATOM 911 CB ARG 3 17 19.808 -22.360 20.092 1.00 14.39 C +ATOM 912 CG ARG 3 17 19.239 -23.692 20.515 1.00 16.10 C +ATOM 913 CD ARG 3 17 19.068 -24.674 19.379 1.00 12.18 C +ATOM 914 NE ARG 3 17 18.007 -24.227 18.519 1.00 14.66 N +ATOM 915 CZ ARG 3 17 16.768 -24.674 18.561 1.00 18.42 C +ATOM 916 NH1 ARG 3 17 16.434 -25.628 19.429 1.00 18.27 N +ATOM 917 NH2 ARG 3 17 15.847 -24.199 17.736 1.00 17.63 N +ATOM 918 N LEU 3 18 20.815 -19.436 20.265 1.00 12.84 N +ATOM 919 CA LEU 3 18 21.707 -18.335 19.861 1.00 9.95 C +ATOM 920 C LEU 3 18 22.419 -17.675 21.080 1.00 10.10 C +ATOM 921 O LEU 3 18 23.632 -17.535 21.090 1.00 12.95 O +ATOM 922 CB LEU 3 18 20.926 -17.295 19.040 1.00 7.53 C +ATOM 923 CG LEU 3 18 21.687 -16.015 18.768 1.00 11.20 C +ATOM 924 CD1 LEU 3 18 22.855 -16.293 17.829 1.00 11.44 C +ATOM 925 CD2 LEU 3 18 20.731 -15.016 18.128 1.00 12.28 C +ATOM 926 N LYS 3 19 21.687 -17.284 22.116 1.00 10.61 N +ATOM 927 CA LYS 3 19 22.331 -16.668 23.275 1.00 14.50 C +ATOM 928 C LYS 3 19 23.287 -17.611 24.018 1.00 13.98 C +ATOM 929 O LYS 3 19 24.294 -17.165 24.573 1.00 11.49 O +ATOM 930 CB LYS 3 19 21.310 -16.040 24.196 1.00 13.97 C +ATOM 931 CG LYS 3 19 21.886 -15.231 25.334 1.00 12.18 C +ATOM 932 CD LYS 3 19 20.777 -14.755 26.247 1.00 14.67 C +ATOM 933 CE LYS 3 19 21.218 -13.667 27.197 1.00 18.33 C +ATOM 934 NZ LYS 3 19 20.152 -13.256 28.120 1.00 14.41 N +ATOM 935 N ALA 3 20 22.954 -18.919 24.033 1.00 15.56 N +ATOM 936 CA ALA 3 20 23.766 -19.932 24.693 1.00 16.21 C +ATOM 937 C ALA 3 20 25.093 -20.005 24.021 1.00 14.12 C +ATOM 938 O ALA 3 20 26.133 -20.139 24.665 1.00 14.05 O +ATOM 939 CB ALA 3 20 23.080 -21.285 24.686 1.00 19.46 C +ATOM 940 N ILE 3 21 25.046 -19.920 22.702 1.00 14.46 N +ATOM 941 CA ILE 3 21 26.261 -19.936 21.914 1.00 14.09 C +ATOM 942 C ILE 3 21 27.163 -18.686 22.201 1.00 15.10 C +ATOM 943 O ILE 3 21 28.378 -18.770 22.447 1.00 14.28 O +ATOM 944 CB ILE 3 21 25.972 -20.111 20.421 1.00 14.92 C +ATOM 945 CG1 ILE 3 21 25.489 -21.529 20.082 1.00 12.21 C +ATOM 946 CG2 ILE 3 21 27.256 -19.827 19.663 1.00 16.16 C +ATOM 947 CD1 ILE 3 21 24.844 -21.618 18.702 1.00 14.36 C +ATOM 948 N TYR 3 22 26.535 -17.542 22.234 1.00 14.37 N +ATOM 949 CA TYR 3 22 27.215 -16.330 22.519 1.00 10.46 C +ATOM 950 C TYR 3 22 27.822 -16.401 23.906 1.00 11.51 C +ATOM 951 O TYR 3 22 28.946 -15.965 24.116 1.00 14.11 O +ATOM 952 CB TYR 3 22 26.222 -15.125 22.434 1.00 14.35 C +ATOM 953 CG TYR 3 22 26.739 -13.835 23.083 1.00 18.49 C +ATOM 954 CD1 TYR 3 22 27.630 -12.969 22.433 1.00 17.20 C +ATOM 955 CD2 TYR 3 22 26.368 -13.482 24.376 1.00 18.67 C +ATOM 956 CE1 TYR 3 22 28.118 -11.784 23.005 1.00 16.45 C +ATOM 957 CE2 TYR 3 22 26.858 -12.314 24.974 1.00 12.47 C +ATOM 958 CZ TYR 3 22 27.743 -11.469 24.314 1.00 15.16 C +ATOM 959 OH TYR 3 22 28.197 -10.323 24.935 1.00 20.08 O +ATOM 960 N GLU 3 23 27.071 -16.940 24.862 1.00 14.52 N +ATOM 961 CA GLU 3 23 27.577 -17.007 26.212 1.00 18.19 C +ATOM 962 C GLU 3 23 28.766 -17.902 26.332 1.00 14.81 C +ATOM 963 O GLU 3 23 29.686 -17.674 27.110 1.00 19.59 O +ATOM 964 CB GLU 3 23 26.498 -17.320 27.299 1.00 25.06 C +ATOM 965 CG GLU 3 23 25.362 -16.262 27.508 1.00 26.30 C +ATOM 966 CD GLU 3 23 25.736 -14.887 28.063 1.00 28.43 C +ATOM 967 OE1 GLU 3 23 26.933 -14.810 28.588 1.00 28.50 O +ATOM 968 OE2 GLU 3 23 24.974 -13.944 28.014 1.00 34.64 O +ATOM 969 N LYS 3 24 28.766 -18.894 25.556 1.00 14.90 N +ATOM 970 CA LYS 3 24 29.836 -19.793 25.617 1.00 17.07 C +ATOM 971 C LYS 3 24 31.128 -19.397 24.868 1.00 17.46 C +ATOM 972 O LYS 3 24 32.226 -19.789 25.266 1.00 20.61 O +ATOM 973 CB LYS 3 24 29.274 -21.022 25.068 1.00 21.00 C +ATOM 974 CG LYS 3 24 30.262 -22.103 25.020 1.00 35.96 C +ATOM 975 CD LYS 3 24 29.560 -23.363 24.619 1.00 48.92 C +ATOM 976 CE LYS 3 24 30.297 -24.131 23.538 1.00 60.39 C +ATOM 977 NZ LYS 3 24 29.612 -24.112 22.231 1.00 62.43 N +ATOM 978 N LYS 3 25 31.001 -18.640 23.785 1.00 14.39 N +ATOM 979 CA LYS 3 25 32.147 -18.241 22.986 1.00 13.47 C +ATOM 980 C LYS 3 25 32.571 -16.854 23.181 1.00 15.92 C +ATOM 981 O LYS 3 25 33.548 -16.415 22.591 1.00 18.56 O +ATOM 982 CB LYS 3 25 31.770 -18.360 21.544 1.00 13.71 C +ATOM 983 CG LYS 3 25 31.349 -19.790 21.299 1.00 20.03 C +ATOM 984 CD LYS 3 25 31.226 -20.179 19.842 1.00 23.25 C +ATOM 985 CE LYS 3 25 32.561 -20.416 19.141 1.00 21.96 C +ATOM 986 NZ LYS 3 25 32.418 -20.759 17.716 1.00 21.14 N +ATOM 987 N LYS 3 26 31.839 -16.124 23.956 1.00 15.78 N +ATOM 988 CA LYS 3 26 32.206 -14.738 24.121 1.00 16.41 C +ATOM 989 C LYS 3 26 33.636 -14.444 24.579 1.00 16.06 C +ATOM 990 O LYS 3 26 34.296 -13.531 24.077 1.00 17.42 O +ATOM 991 CB LYS 3 26 31.193 -13.964 24.912 1.00 18.84 C +ATOM 992 CG LYS 3 26 31.195 -14.392 26.361 1.00 19.31 C +ATOM 993 CD LYS 3 26 30.172 -13.655 27.182 1.00 25.56 C +ATOM 994 CE LYS 3 26 30.415 -12.168 27.160 1.00 35.68 C +ATOM 995 NZ LYS 3 26 30.510 -11.583 28.503 1.00 42.31 N +ATOM 996 N ASN 3 27 34.104 -15.186 25.533 1.00 20.20 N +ATOM 997 CA ASN 3 27 35.418 -14.929 25.995 1.00 27.31 C +ATOM 998 C ASN 3 27 36.498 -15.223 24.954 1.00 28.16 C +ATOM 999 O ASN 3 27 37.314 -14.373 24.623 1.00 28.82 O +ATOM 1000 CB ASN 3 27 35.615 -15.437 27.414 1.00 36.26 C +ATOM 1001 CG ASN 3 27 35.210 -14.315 28.363 1.00 48.45 C +ATOM 1002 OD1 ASN 3 27 34.076 -14.258 28.874 1.00 49.73 O +ATOM 1003 ND2 ASN 3 27 36.145 -13.393 28.580 1.00 48.95 N +ATOM 1004 N GLU 3 28 36.481 -16.404 24.405 1.00 29.48 N +ATOM 1005 CA GLU 3 28 37.464 -16.749 23.406 1.00 30.26 C +ATOM 1006 C GLU 3 28 37.480 -15.835 22.163 1.00 23.85 C +ATOM 1007 O GLU 3 28 38.529 -15.589 21.582 1.00 23.10 O +ATOM 1008 CB GLU 3 28 37.364 -18.241 23.027 1.00 37.51 C +ATOM 1009 CG GLU 3 28 36.142 -18.570 22.149 1.00 45.37 C +ATOM 1010 CD GLU 3 28 36.138 -19.972 21.582 1.00 49.21 C +ATOM 1011 OE1 GLU 3 28 35.917 -20.963 22.248 1.00 53.93 O +ATOM 1012 OE2 GLU 3 28 36.421 -20.002 20.294 1.00 53.63 O +ATOM 1013 N LEU 3 29 36.321 -15.347 21.753 1.00 19.21 N +ATOM 1014 CA LEU 3 29 36.211 -14.480 20.589 1.00 15.77 C +ATOM 1015 C LEU 3 29 36.314 -12.980 20.979 1.00 15.21 C +ATOM 1016 O LEU 3 29 36.283 -12.124 20.114 1.00 21.95 O +ATOM 1017 CB LEU 3 29 34.829 -14.724 19.860 1.00 20.16 C +ATOM 1018 CG LEU 3 29 34.615 -16.098 19.184 1.00 20.07 C +ATOM 1019 CD1 LEU 3 29 33.267 -16.119 18.472 1.00 19.68 C +ATOM 1020 CD2 LEU 3 29 35.701 -16.333 18.147 1.00 22.82 C +ATOM 1021 N GLY 3 30 36.450 -12.667 22.300 1.00 16.01 N +ATOM 1022 CA GLY 3 30 36.501 -11.282 22.840 1.00 21.78 C +ATOM 1023 C GLY 3 30 35.269 -10.435 22.464 1.00 24.14 C +ATOM 1024 O GLY 3 30 35.392 -9.272 22.115 1.00 24.58 O +ATOM 1025 N LEU 3 31 34.078 -11.011 22.570 1.00 23.67 N +ATOM 1026 CA LEU 3 31 32.862 -10.286 22.182 1.00 21.87 C +ATOM 1027 C LEU 3 31 32.037 -9.685 23.329 1.00 23.24 C +ATOM 1028 O LEU 3 31 32.189 -10.067 24.478 1.00 21.37 O +ATOM 1029 CB LEU 3 31 31.945 -11.327 21.495 1.00 15.53 C +ATOM 1030 CG LEU 3 31 32.489 -11.821 20.157 1.00 18.18 C +ATOM 1031 CD1 LEU 3 31 31.557 -12.842 19.503 1.00 17.61 C +ATOM 1032 CD2 LEU 3 31 32.700 -10.627 19.238 1.00 20.70 C +ATOM 1033 N SER 3 32 31.129 -8.780 23.018 1.00 22.32 N +ATOM 1034 CA SER 3 32 30.241 -8.200 24.018 1.00 20.33 C +ATOM 1035 C SER 3 32 29.005 -7.899 23.216 1.00 17.64 C +ATOM 1036 O SER 3 32 29.098 -7.904 21.993 1.00 13.95 O +ATOM 1037 CB SER 3 32 30.777 -6.916 24.645 1.00 18.24 C +ATOM 1038 OG SER 3 32 30.863 -5.907 23.659 1.00 19.61 O +ATOM 1039 N GLN 3 33 27.849 -7.615 23.810 1.00 18.29 N +ATOM 1040 CA GLN 3 33 26.698 -7.322 22.942 1.00 16.85 C +ATOM 1041 C GLN 3 33 26.961 -6.082 22.040 1.00 18.92 C +ATOM 1042 O GLN 3 33 26.498 -6.031 20.896 1.00 15.33 O +ATOM 1043 CB GLN 3 33 25.366 -7.198 23.690 1.00 12.41 C +ATOM 1044 CG GLN 3 33 24.888 -8.533 24.262 1.00 12.08 C +ATOM 1045 CD GLN 3 33 23.607 -8.399 25.049 1.00 15.21 C +ATOM 1046 OE1 GLN 3 33 22.961 -7.339 25.043 1.00 17.84 O +ATOM 1047 NE2 GLN 3 33 23.228 -9.480 25.725 1.00 14.49 N +ATOM 1048 N GLU 3 34 27.716 -5.076 22.534 1.00 20.59 N +ATOM 1049 CA GLU 3 34 28.016 -3.880 21.708 1.00 23.35 C +ATOM 1050 C GLU 3 34 28.939 -4.165 20.531 1.00 12.40 C +ATOM 1051 O GLU 3 34 28.749 -3.614 19.460 1.00 17.60 O +ATOM 1052 CB GLU 3 34 28.727 -2.803 22.493 1.00 37.32 C +ATOM 1053 CG GLU 3 34 27.896 -2.285 23.646 1.00 51.69 C +ATOM 1054 CD GLU 3 34 28.089 -0.817 23.839 1.00 64.28 C +ATOM 1055 OE1 GLU 3 34 28.790 -0.279 22.866 1.00 64.36 O +ATOM 1056 OE2 GLU 3 34 27.658 -0.193 24.792 1.00 64.16 O +ATOM 1057 N SER 3 35 29.972 -4.992 20.721 1.00 19.71 N +ATOM 1058 CA SER 3 35 30.893 -5.297 19.618 1.00 24.27 C +ATOM 1059 C SER 3 35 30.199 -6.149 18.551 1.00 24.01 C +ATOM 1060 O SER 3 35 30.440 -5.996 17.351 1.00 24.39 O +ATOM 1061 CB SER 3 35 32.156 -5.976 20.105 1.00 26.51 C +ATOM 1062 OG SER 3 35 31.838 -7.254 20.615 1.00 27.78 O +ATOM 1063 N VAL 3 36 29.330 -7.058 18.988 1.00 20.37 N +ATOM 1064 CA VAL 3 36 28.630 -7.847 18.012 1.00 14.53 C +ATOM 1065 C VAL 3 36 27.738 -6.840 17.261 1.00 17.30 C +ATOM 1066 O VAL 3 36 27.673 -6.863 16.040 1.00 22.55 O +ATOM 1067 CB VAL 3 36 27.739 -8.970 18.614 1.00 13.59 C +ATOM 1068 CG1 VAL 3 36 26.781 -9.573 17.586 1.00 14.81 C +ATOM 1069 CG2 VAL 3 36 28.493 -10.046 19.390 1.00 13.21 C +ATOM 1070 N ALA 3 37 27.039 -5.945 18.001 1.00 14.63 N +ATOM 1071 CA ALA 3 37 26.175 -4.943 17.367 1.00 15.98 C +ATOM 1072 C ALA 3 37 26.971 -4.087 16.381 1.00 23.60 C +ATOM 1073 O ALA 3 37 26.495 -3.842 15.269 1.00 23.59 O +ATOM 1074 CB ALA 3 37 25.504 -4.051 18.398 1.00 16.76 C +ATOM 1075 N ASP 3 38 28.225 -3.613 16.780 1.00 27.27 N +ATOM 1076 CA ASP 3 38 29.082 -2.780 15.864 1.00 26.79 C +ATOM 1077 C ASP 3 38 29.296 -3.497 14.576 1.00 28.56 C +ATOM 1078 O ASP 3 38 29.145 -2.938 13.499 1.00 30.33 O +ATOM 1079 CB ASP 3 38 30.468 -2.340 16.395 1.00 28.95 C +ATOM 1080 CG ASP 3 38 30.318 -1.335 17.471 1.00 37.34 C +ATOM 1081 OD1 ASP 3 38 29.361 -0.587 17.539 1.00 42.00 O +ATOM 1082 OD2 ASP 3 38 31.293 -1.360 18.343 1.00 40.88 O +ATOM 1083 N LYS 3 39 29.645 -4.765 14.714 1.00 28.55 N +ATOM 1084 CA LYS 3 39 29.907 -5.668 13.599 1.00 26.71 C +ATOM 1085 C LYS 3 39 28.690 -5.899 12.662 1.00 25.63 C +ATOM 1086 O LYS 3 39 28.856 -6.245 11.491 1.00 29.04 O +ATOM 1087 CB LYS 3 39 30.388 -7.024 14.114 1.00 26.86 C +ATOM 1088 CG LYS 3 39 31.861 -7.135 14.490 1.00 29.21 C +ATOM 1089 CD LYS 3 39 32.111 -8.373 15.340 1.00 34.72 C +ATOM 1090 CE LYS 3 39 33.483 -8.386 15.944 1.00 39.48 C +ATOM 1091 NZ LYS 3 39 34.491 -8.084 14.921 1.00 43.00 N +ATOM 1092 N MET 3 40 27.475 -5.758 13.161 1.00 22.49 N +ATOM 1093 CA MET 3 40 26.317 -5.987 12.313 1.00 22.43 C +ATOM 1094 C MET 3 40 25.697 -4.677 11.870 1.00 26.33 C +ATOM 1095 O MET 3 40 24.664 -4.643 11.187 1.00 28.54 O +ATOM 1096 CB MET 3 40 25.241 -6.784 13.051 1.00 18.45 C +ATOM 1097 CG MET 3 40 25.563 -8.205 13.452 1.00 15.67 C +ATOM 1098 SD MET 3 40 24.306 -8.773 14.625 1.00 21.22 S +ATOM 1099 CE MET 3 40 22.901 -8.949 13.497 1.00 22.33 C +ATOM 1100 N GLY 3 41 26.335 -3.602 12.285 1.00 26.17 N +ATOM 1101 CA GLY 3 41 25.856 -2.329 11.940 1.00 26.62 C +ATOM 1102 C GLY 3 41 24.668 -1.953 12.750 1.00 29.25 C +ATOM 1103 O GLY 3 41 23.841 -1.185 12.290 1.00 34.52 O +ATOM 1104 N MET 3 42 24.547 -2.440 13.938 1.00 25.77 N +ATOM 1105 CA MET 3 42 23.395 -1.989 14.625 1.00 21.25 C +ATOM 1106 C MET 3 42 23.765 -1.544 16.029 1.00 21.05 C +ATOM 1107 O MET 3 42 24.945 -1.318 16.286 1.00 22.53 O +ATOM 1108 CB MET 3 42 22.198 -2.928 14.469 1.00 22.71 C +ATOM 1109 CG MET 3 42 22.309 -4.226 15.220 1.00 28.10 C +ATOM 1110 SD MET 3 42 21.139 -5.446 14.587 1.00 31.13 S +ATOM 1111 CE MET 3 42 19.791 -5.181 15.755 1.00 17.76 C +ATOM 1112 N GLY 3 43 22.807 -1.376 16.958 1.00 20.55 N +ATOM 1113 CA GLY 3 43 23.128 -0.950 18.352 1.00 17.85 C +ATOM 1114 C GLY 3 43 22.979 -2.110 19.389 1.00 17.63 C +ATOM 1115 O GLY 3 43 22.303 -3.097 19.117 1.00 17.79 O +ATOM 1116 N GLN 3 44 23.606 -1.995 20.562 1.00 14.54 N +ATOM 1117 CA GLN 3 44 23.531 -3.017 21.584 1.00 11.96 C +ATOM 1118 C GLN 3 44 22.101 -3.467 21.889 1.00 14.80 C +ATOM 1119 O GLN 3 44 21.843 -4.651 22.008 1.00 17.38 O +ATOM 1120 CB GLN 3 44 24.216 -2.519 22.839 1.00 11.98 C +ATOM 1121 CG GLN 3 44 24.214 -3.593 23.898 1.00 14.32 C +ATOM 1122 CD GLN 3 44 23.017 -3.410 24.766 1.00 21.15 C +ATOM 1123 OE1 GLN 3 44 22.649 -2.269 25.082 1.00 23.20 O +ATOM 1124 NE2 GLN 3 44 22.391 -4.512 25.155 1.00 20.33 N +ATOM 1125 N SER 3 45 21.178 -2.493 22.002 1.00 16.12 N +ATOM 1126 CA SER 3 45 19.747 -2.707 22.269 1.00 12.77 C +ATOM 1127 C SER 3 45 19.147 -3.680 21.264 1.00 12.97 C +ATOM 1128 O SER 3 45 18.391 -4.579 21.619 1.00 17.01 O +ATOM 1129 CB SER 3 45 18.988 -1.398 22.040 1.00 16.47 C +ATOM 1130 OG SER 3 45 18.810 -0.676 23.232 1.00 28.64 O +ATOM 1131 N GLY 3 46 19.465 -3.460 19.986 1.00 11.51 N +ATOM 1132 CA GLY 3 46 18.951 -4.288 18.914 1.00 11.25 C +ATOM 1133 C GLY 3 46 19.448 -5.703 18.980 1.00 11.02 C +ATOM 1134 O GLY 3 46 18.719 -6.647 18.708 1.00 12.86 O +ATOM 1135 N VAL 3 47 20.699 -5.848 19.354 1.00 12.94 N +ATOM 1136 CA VAL 3 47 21.299 -7.152 19.470 1.00 11.11 C +ATOM 1137 C VAL 3 47 20.702 -7.872 20.689 1.00 11.32 C +ATOM 1138 O VAL 3 47 20.336 -9.042 20.637 1.00 12.24 O +ATOM 1139 CB VAL 3 47 22.820 -6.991 19.561 1.00 13.85 C +ATOM 1140 CG1 VAL 3 47 23.480 -8.247 20.113 1.00 18.35 C +ATOM 1141 CG2 VAL 3 47 23.392 -6.661 18.185 1.00 16.66 C +ATOM 1142 N GLY 3 48 20.598 -7.150 21.791 1.00 13.05 N +ATOM 1143 CA GLY 3 48 20.028 -7.727 22.976 1.00 12.23 C +ATOM 1144 C GLY 3 48 18.605 -8.231 22.698 1.00 16.48 C +ATOM 1145 O GLY 3 48 18.221 -9.288 23.182 1.00 16.06 O +ATOM 1146 N ALA 3 49 17.809 -7.487 21.907 1.00 10.62 N +ATOM 1147 CA ALA 3 49 16.434 -7.923 21.594 1.00 10.48 C +ATOM 1148 C ALA 3 49 16.381 -9.268 20.878 1.00 13.56 C +ATOM 1149 O ALA 3 49 15.476 -10.075 21.109 1.00 16.69 O +ATOM 1150 CB ALA 3 49 15.720 -6.889 20.751 1.00 12.71 C +ATOM 1151 N LEU 3 50 17.356 -9.484 19.981 1.00 9.77 N +ATOM 1152 CA LEU 3 50 17.434 -10.719 19.233 1.00 8.80 C +ATOM 1153 C LEU 3 50 17.830 -11.836 20.168 1.00 14.40 C +ATOM 1154 O LEU 3 50 17.201 -12.885 20.173 1.00 15.79 O +ATOM 1155 CB LEU 3 50 18.427 -10.690 18.043 1.00 9.35 C +ATOM 1156 CG LEU 3 50 18.204 -9.555 17.060 1.00 12.22 C +ATOM 1157 CD1 LEU 3 50 19.325 -9.531 16.025 1.00 13.02 C +ATOM 1158 CD2 LEU 3 50 16.874 -9.757 16.356 1.00 15.96 C +ATOM 1159 N PHE 3 51 18.887 -11.623 20.970 1.00 13.63 N +ATOM 1160 CA PHE 3 51 19.353 -12.658 21.903 1.00 11.44 C +ATOM 1161 C PHE 3 51 18.330 -13.049 22.911 1.00 13.18 C +ATOM 1162 O PHE 3 51 18.316 -14.178 23.387 1.00 15.74 O +ATOM 1163 CB PHE 3 51 20.569 -12.218 22.739 1.00 12.71 C +ATOM 1164 CG PHE 3 51 21.877 -12.204 21.976 1.00 18.49 C +ATOM 1165 CD1 PHE 3 51 22.010 -12.740 20.698 1.00 20.42 C +ATOM 1166 CD2 PHE 3 51 23.037 -11.642 22.524 1.00 20.67 C +ATOM 1167 CE1 PHE 3 51 23.241 -12.714 20.022 1.00 20.86 C +ATOM 1168 CE2 PHE 3 51 24.269 -11.594 21.855 1.00 19.06 C +ATOM 1169 CZ PHE 3 51 24.385 -12.127 20.578 1.00 15.82 C +ATOM 1170 N ASN 3 52 17.492 -12.099 23.273 1.00 13.73 N +ATOM 1171 CA ASN 3 52 16.488 -12.341 24.285 1.00 14.86 C +ATOM 1172 C ASN 3 52 15.079 -12.724 23.823 1.00 13.48 C +ATOM 1173 O ASN 3 52 14.132 -12.838 24.615 1.00 15.19 O +ATOM 1174 CB ASN 3 52 16.500 -11.244 25.355 1.00 15.16 C +ATOM 1175 CG ASN 3 52 17.791 -11.231 26.149 1.00 15.35 C +ATOM 1176 OD1 ASN 3 52 18.082 -12.179 26.892 1.00 20.07 O +ATOM 1177 ND2 ASN 3 52 18.570 -10.162 25.998 1.00 17.19 N +ATOM 1178 N GLY 3 53 14.956 -13.050 22.561 1.00 8.48 N +ATOM 1179 CA GLY 3 53 13.698 -13.463 22.083 1.00 15.74 C +ATOM 1180 C GLY 3 53 12.655 -12.400 22.150 1.00 18.09 C +ATOM 1181 O GLY 3 53 11.486 -12.708 22.435 1.00 21.06 O +ATOM 1182 N ILE 3 54 13.063 -11.138 21.971 1.00 13.64 N +ATOM 1183 CA ILE 3 54 12.139 -10.004 21.954 1.00 15.40 C +ATOM 1184 C ILE 3 54 11.743 -9.703 20.470 1.00 17.69 C +ATOM 1185 O ILE 3 54 10.565 -9.631 20.163 1.00 18.31 O +ATOM 1186 CB ILE 3 54 12.678 -8.701 22.575 1.00 17.45 C +ATOM 1187 CG1 ILE 3 54 13.025 -8.852 24.045 1.00 19.97 C +ATOM 1188 CG2 ILE 3 54 11.620 -7.614 22.424 1.00 19.52 C +ATOM 1189 CD1 ILE 3 54 12.117 -9.844 24.742 1.00 24.86 C +ATOM 1190 N ASN 3 55 12.732 -9.590 19.538 1.00 15.99 N +ATOM 1191 CA ASN 3 55 12.438 -9.336 18.100 1.00 15.62 C +ATOM 1192 C ASN 3 55 12.749 -10.583 17.323 1.00 16.99 C +ATOM 1193 O ASN 3 55 13.665 -11.295 17.698 1.00 15.37 O +ATOM 1194 CB ASN 3 55 13.316 -8.234 17.500 1.00 15.80 C +ATOM 1195 CG ASN 3 55 12.988 -6.886 18.060 1.00 16.46 C +ATOM 1196 OD1 ASN 3 55 11.891 -6.685 18.598 1.00 16.59 O +ATOM 1197 ND2 ASN 3 55 13.934 -5.955 17.952 1.00 12.10 N +ATOM 1198 N ALA 3 56 12.053 -10.876 16.241 1.00 20.15 N +ATOM 1199 CA ALA 3 56 12.391 -12.104 15.500 1.00 21.45 C +ATOM 1200 C ALA 3 56 13.733 -12.048 14.661 1.00 19.91 C +ATOM 1201 O ALA 3 56 14.070 -10.994 14.116 1.00 19.08 O +ATOM 1202 CB ALA 3 56 11.229 -12.461 14.572 1.00 21.60 C +ATOM 1203 N LEU 3 57 14.486 -13.189 14.527 1.00 16.33 N +ATOM 1204 CA LEU 3 57 15.688 -13.213 13.679 1.00 12.75 C +ATOM 1205 C LEU 3 57 15.100 -13.371 12.242 1.00 17.86 C +ATOM 1206 O LEU 3 57 14.027 -13.974 12.084 1.00 16.93 O +ATOM 1207 CB LEU 3 57 16.504 -14.531 13.851 1.00 12.56 C +ATOM 1208 CG LEU 3 57 17.233 -14.707 15.161 1.00 15.02 C +ATOM 1209 CD1 LEU 3 57 17.631 -16.166 15.329 1.00 15.10 C +ATOM 1210 CD2 LEU 3 57 18.484 -13.847 15.153 1.00 18.28 C +ATOM 1211 N ASN 3 58 15.779 -12.889 11.210 1.00 19.50 N +ATOM 1212 CA ASN 3 58 15.387 -13.065 9.802 1.00 16.68 C +ATOM 1213 C ASN 3 58 16.675 -13.740 9.184 1.00 16.97 C +ATOM 1214 O ASN 3 58 17.690 -13.839 9.890 1.00 13.10 O +ATOM 1215 CB ASN 3 58 15.064 -11.783 9.061 1.00 16.64 C +ATOM 1216 CG ASN 3 58 16.206 -10.837 9.186 1.00 23.95 C +ATOM 1217 OD1 ASN 3 58 17.344 -11.089 8.737 1.00 22.41 O +ATOM 1218 ND2 ASN 3 58 15.909 -9.720 9.816 1.00 32.87 N +ATOM 1219 N ALA 3 59 16.668 -14.195 7.900 1.00 13.57 N +ATOM 1220 CA ALA 3 59 17.825 -14.853 7.246 1.00 11.71 C +ATOM 1221 C ALA 3 59 19.148 -14.062 7.217 1.00 13.80 C +ATOM 1222 O ALA 3 59 20.219 -14.625 7.466 1.00 15.89 O +ATOM 1223 CB ALA 3 59 17.450 -15.343 5.852 1.00 10.92 C +ATOM 1224 N TYR 3 60 19.084 -12.761 6.917 1.00 13.30 N +ATOM 1225 CA TYR 3 60 20.283 -11.904 6.853 1.00 13.74 C +ATOM 1226 C TYR 3 60 21.036 -11.794 8.205 1.00 10.23 C +ATOM 1227 O TYR 3 60 22.231 -12.073 8.305 1.00 15.37 O +ATOM 1228 CB TYR 3 60 19.939 -10.471 6.328 1.00 21.90 C +ATOM 1229 CG TYR 3 60 21.206 -9.770 5.913 1.00 32.52 C +ATOM 1230 CD1 TYR 3 60 21.833 -10.312 4.808 1.00 38.49 C +ATOM 1231 CD2 TYR 3 60 21.835 -8.720 6.608 1.00 38.66 C +ATOM 1232 CE1 TYR 3 60 23.054 -9.798 4.391 1.00 44.72 C +ATOM 1233 CE2 TYR 3 60 23.041 -8.161 6.172 1.00 41.97 C +ATOM 1234 CZ TYR 3 60 23.654 -8.722 5.053 1.00 51.73 C +ATOM 1235 OH TYR 3 60 24.847 -8.222 4.582 1.00 53.90 O +ATOM 1236 N ASN 3 61 20.310 -11.355 9.253 1.00 13.23 N +ATOM 1237 CA ASN 3 61 20.878 -11.203 10.599 1.00 16.37 C +ATOM 1238 C ASN 3 61 21.336 -12.510 11.142 1.00 14.69 C +ATOM 1239 O ASN 3 61 22.340 -12.573 11.833 1.00 14.10 O +ATOM 1240 CB ASN 3 61 19.880 -10.679 11.630 1.00 18.30 C +ATOM 1241 CG ASN 3 61 19.449 -9.265 11.410 1.00 28.15 C +ATOM 1242 OD1 ASN 3 61 20.231 -8.426 10.944 1.00 33.64 O +ATOM 1243 ND2 ASN 3 61 18.186 -8.991 11.734 1.00 31.10 N +ATOM 1244 N ALA 3 62 20.580 -13.575 10.859 1.00 12.75 N +ATOM 1245 CA ALA 3 62 20.991 -14.890 11.335 1.00 14.45 C +ATOM 1246 C ALA 3 62 22.376 -15.264 10.673 1.00 11.72 C +ATOM 1247 O ALA 3 62 23.306 -15.728 11.345 1.00 10.08 O +ATOM 1248 CB ALA 3 62 19.920 -15.940 11.053 1.00 12.95 C +ATOM 1249 N ALA 3 63 22.501 -15.031 9.329 1.00 10.38 N +ATOM 1250 CA ALA 3 63 23.738 -15.315 8.600 1.00 14.70 C +ATOM 1251 C ALA 3 63 24.872 -14.473 9.148 1.00 14.65 C +ATOM 1252 O ALA 3 63 25.970 -14.978 9.324 1.00 17.50 O +ATOM 1253 CB ALA 3 63 23.592 -15.162 7.092 1.00 16.59 C +ATOM 1254 N LEU 3 64 24.637 -13.194 9.472 1.00 9.52 N +ATOM 1255 CA LEU 3 64 25.731 -12.370 10.037 1.00 10.38 C +ATOM 1256 C LEU 3 64 26.233 -12.918 11.402 1.00 10.16 C +ATOM 1257 O LEU 3 64 27.430 -13.033 11.670 1.00 12.37 O +ATOM 1258 CB LEU 3 64 25.244 -10.934 10.374 1.00 22.72 C +ATOM 1259 CG LEU 3 64 24.948 -10.041 9.178 1.00 28.37 C +ATOM 1260 CD1 LEU 3 64 24.767 -8.582 9.606 1.00 24.43 C +ATOM 1261 CD2 LEU 3 64 26.073 -10.148 8.158 1.00 33.44 C +ATOM 1262 N LEU 3 65 25.260 -13.193 12.274 1.00 9.57 N +ATOM 1263 CA LEU 3 65 25.478 -13.704 13.628 1.00 6.35 C +ATOM 1264 C LEU 3 65 26.297 -15.002 13.601 1.00 9.25 C +ATOM 1265 O LEU 3 65 27.243 -15.176 14.376 1.00 14.04 O +ATOM 1266 CB LEU 3 65 24.126 -13.813 14.419 1.00 10.04 C +ATOM 1267 CG LEU 3 65 23.557 -12.488 14.988 1.00 13.11 C +ATOM 1268 CD1 LEU 3 65 22.118 -12.695 15.452 1.00 16.21 C +ATOM 1269 CD2 LEU 3 65 24.400 -12.012 16.168 1.00 12.79 C +ATOM 1270 N ALA 3 66 25.920 -15.905 12.662 1.00 10.97 N +ATOM 1271 CA ALA 3 66 26.601 -17.180 12.460 1.00 8.38 C +ATOM 1272 C ALA 3 66 28.065 -16.901 12.142 1.00 15.19 C +ATOM 1273 O ALA 3 66 28.966 -17.470 12.752 1.00 15.97 O +ATOM 1274 CB ALA 3 66 25.959 -17.973 11.330 1.00 9.63 C +ATOM 1275 N LYS 3 67 28.313 -16.003 11.192 1.00 15.54 N +ATOM 1276 CA LYS 3 67 29.680 -15.654 10.840 1.00 11.48 C +ATOM 1277 C LYS 3 67 30.404 -15.001 12.012 1.00 15.21 C +ATOM 1278 O LYS 3 67 31.554 -15.324 12.269 1.00 17.58 O +ATOM 1279 CB LYS 3 67 29.724 -14.709 9.647 1.00 15.21 C +ATOM 1280 CG LYS 3 67 29.241 -15.374 8.354 1.00 18.92 C +ATOM 1281 CD LYS 3 67 29.283 -14.487 7.097 1.00 19.90 C +ATOM 1282 CE LYS 3 67 29.031 -15.252 5.782 1.00 16.98 C +ATOM 1283 NZ LYS 3 67 28.812 -14.373 4.619 1.00 19.45 N +ATOM 1284 N ILE 3 68 29.762 -14.067 12.731 1.00 13.96 N +ATOM 1285 CA ILE 3 68 30.435 -13.406 13.872 1.00 13.17 C +ATOM 1286 C ILE 3 68 30.832 -14.414 15.016 1.00 15.84 C +ATOM 1287 O ILE 3 68 31.901 -14.300 15.628 1.00 16.87 O +ATOM 1288 CB ILE 3 68 29.567 -12.249 14.430 1.00 11.98 C +ATOM 1289 CG1 ILE 3 68 29.533 -11.070 13.477 1.00 13.83 C +ATOM 1290 CG2 ILE 3 68 30.049 -11.785 15.801 1.00 16.81 C +ATOM 1291 CD1 ILE 3 68 28.360 -10.137 13.754 1.00 16.32 C +ATOM 1292 N LEU 3 69 29.936 -15.395 15.293 1.00 14.87 N +ATOM 1293 CA LEU 3 69 30.088 -16.418 16.343 1.00 15.19 C +ATOM 1294 C LEU 3 69 30.886 -17.650 15.898 1.00 15.57 C +ATOM 1295 O LEU 3 69 31.253 -18.507 16.703 1.00 18.85 O +ATOM 1296 CB LEU 3 69 28.685 -16.820 16.881 1.00 13.25 C +ATOM 1297 CG LEU 3 69 27.907 -15.703 17.593 1.00 12.73 C +ATOM 1298 CD1 LEU 3 69 26.472 -16.156 17.828 1.00 14.83 C +ATOM 1299 CD2 LEU 3 69 28.561 -15.393 18.935 1.00 14.00 C +ATOM 1300 N LYS 3 70 31.152 -17.726 14.600 1.00 13.49 N +ATOM 1301 CA LYS 3 70 31.906 -18.826 14.044 1.00 12.49 C +ATOM 1302 C LYS 3 70 31.214 -20.101 14.128 1.00 19.32 C +ATOM 1303 O LYS 3 70 31.830 -21.093 14.467 1.00 24.30 O +ATOM 1304 CB LYS 3 70 33.239 -18.953 14.693 1.00 13.33 C +ATOM 1305 CG LYS 3 70 33.898 -17.738 14.204 1.00 22.94 C +ATOM 1306 CD LYS 3 70 35.331 -17.523 14.463 1.00 38.56 C +ATOM 1307 CE LYS 3 70 35.640 -16.270 13.668 1.00 47.47 C +ATOM 1308 NZ LYS 3 70 37.056 -15.983 13.576 1.00 56.35 N +ATOM 1309 N VAL 3 71 29.929 -20.096 13.813 1.00 16.80 N +ATOM 1310 CA VAL 3 71 29.135 -21.312 13.844 1.00 11.60 C +ATOM 1311 C VAL 3 71 28.297 -21.332 12.607 1.00 14.23 C +ATOM 1312 O VAL 3 71 28.301 -20.381 11.834 1.00 18.77 O +ATOM 1313 CB VAL 3 71 28.205 -21.422 15.068 1.00 14.62 C +ATOM 1314 CG1 VAL 3 71 28.966 -21.369 16.392 1.00 13.11 C +ATOM 1315 CG2 VAL 3 71 27.137 -20.334 15.024 1.00 15.31 C +ATOM 1316 N SER 3 72 27.576 -22.383 12.430 1.00 10.17 N +ATOM 1317 CA SER 3 72 26.728 -22.502 11.313 1.00 11.06 C +ATOM 1318 C SER 3 72 25.327 -22.060 11.750 1.00 13.50 C +ATOM 1319 O SER 3 72 24.972 -22.218 12.922 1.00 13.21 O +ATOM 1320 CB SER 3 72 26.737 -23.961 11.003 1.00 22.57 C +ATOM 1321 OG SER 3 72 25.764 -24.224 10.069 1.00 32.05 O +ATOM 1322 N VAL 3 73 24.518 -21.510 10.835 1.00 12.50 N +ATOM 1323 CA VAL 3 73 23.158 -21.068 11.202 1.00 12.53 C +ATOM 1324 C VAL 3 73 22.321 -22.158 11.874 1.00 14.62 C +ATOM 1325 O VAL 3 73 21.589 -21.920 12.839 1.00 13.77 O +ATOM 1326 CB VAL 3 73 22.373 -20.526 10.012 1.00 14.27 C +ATOM 1327 CG1 VAL 3 73 20.915 -20.274 10.409 1.00 12.77 C +ATOM 1328 CG2 VAL 3 73 23.015 -19.246 9.499 1.00 17.41 C +ATOM 1329 N GLU 3 74 22.436 -23.355 11.317 1.00 14.30 N +ATOM 1330 CA GLU 3 74 21.703 -24.483 11.813 1.00 15.84 C +ATOM 1331 C GLU 3 74 22.016 -24.795 13.222 1.00 14.28 C +ATOM 1332 O GLU 3 74 21.294 -25.563 13.843 1.00 16.21 O +ATOM 1333 CB GLU 3 74 21.817 -25.739 10.961 1.00 20.24 C +ATOM 1334 CG GLU 3 74 23.263 -26.031 10.585 1.00 24.32 C +ATOM 1335 CD GLU 3 74 23.569 -25.556 9.193 1.00 34.77 C +ATOM 1336 OE1 GLU 3 74 22.815 -24.552 8.818 1.00 41.35 O +ATOM 1337 OE2 GLU 3 74 24.442 -26.042 8.495 1.00 37.25 O +ATOM 1338 N GLU 3 75 23.068 -24.221 13.759 1.00 13.41 N +ATOM 1339 CA GLU 3 75 23.336 -24.537 15.125 1.00 15.88 C +ATOM 1340 C GLU 3 75 22.404 -23.854 16.066 1.00 16.78 C +ATOM 1341 O GLU 3 75 22.270 -24.264 17.214 1.00 14.68 O +ATOM 1342 CB GLU 3 75 24.794 -24.452 15.549 1.00 17.21 C +ATOM 1343 CG GLU 3 75 25.673 -25.420 14.741 1.00 24.88 C +ATOM 1344 CD GLU 3 75 27.093 -25.223 15.106 1.00 31.80 C +ATOM 1345 OE1 GLU 3 75 27.495 -25.381 16.248 1.00 37.99 O +ATOM 1346 OE2 GLU 3 75 27.834 -24.886 14.093 1.00 30.60 O +ATOM 1347 N PHE 3 76 21.741 -22.816 15.607 1.00 10.48 N +ATOM 1348 CA PHE 3 76 20.815 -22.160 16.496 1.00 10.45 C +ATOM 1349 C PHE 3 76 19.424 -22.142 15.905 1.00 12.88 C +ATOM 1350 O PHE 3 76 18.418 -22.169 16.611 1.00 12.88 O +ATOM 1351 CB PHE 3 76 21.246 -20.746 17.016 1.00 12.53 C +ATOM 1352 CG PHE 3 76 21.644 -19.743 15.947 1.00 12.34 C +ATOM 1353 CD1 PHE 3 76 20.703 -18.882 15.363 1.00 13.29 C +ATOM 1354 CD2 PHE 3 76 22.979 -19.648 15.552 1.00 11.91 C +ATOM 1355 CE1 PHE 3 76 21.051 -17.969 14.373 1.00 13.64 C +ATOM 1356 CE2 PHE 3 76 23.350 -18.749 14.558 1.00 6.92 C +ATOM 1357 CZ PHE 3 76 22.391 -17.903 13.985 1.00 10.16 C +ATOM 1358 N SER 3 77 19.375 -22.086 14.589 1.00 13.85 N +ATOM 1359 CA SER 3 77 18.109 -22.053 13.919 1.00 12.17 C +ATOM 1360 C SER 3 77 18.031 -22.904 12.674 1.00 18.39 C +ATOM 1361 O SER 3 77 18.335 -22.429 11.570 1.00 15.72 O +ATOM 1362 CB SER 3 77 17.684 -20.642 13.566 1.00 12.00 C +ATOM 1363 OG SER 3 77 16.471 -20.688 12.836 1.00 15.89 O +ATOM 1364 N PRO 3 78 17.620 -24.160 12.839 1.00 20.00 N +ATOM 1365 CA PRO 3 78 17.469 -25.043 11.702 1.00 14.57 C +ATOM 1366 C PRO 3 78 16.449 -24.542 10.674 1.00 12.69 C +ATOM 1367 O PRO 3 78 16.622 -24.745 9.476 1.00 13.77 O +ATOM 1368 CB PRO 3 78 16.971 -26.371 12.262 1.00 19.08 C +ATOM 1369 CG PRO 3 78 17.005 -26.277 13.782 1.00 21.88 C +ATOM 1370 CD PRO 3 78 17.584 -24.924 14.120 1.00 22.16 C +ATOM 1371 N SER 3 79 15.379 -23.902 11.126 1.00 10.86 N +ATOM 1372 CA SER 3 79 14.355 -23.406 10.202 1.00 12.92 C +ATOM 1373 C SER 3 79 14.886 -22.310 9.248 1.00 13.06 C +ATOM 1374 O SER 3 79 14.608 -22.301 8.033 1.00 9.76 O +ATOM 1375 CB SER 3 79 13.112 -22.956 10.970 1.00 18.71 C +ATOM 1376 OG SER 3 79 13.452 -22.010 11.968 1.00 18.82 O +ATOM 1377 N ILE 3 80 15.663 -21.377 9.824 1.00 16.03 N +ATOM 1378 CA ILE 3 80 16.241 -20.293 9.023 1.00 13.46 C +ATOM 1379 C ILE 3 80 17.290 -20.843 8.048 1.00 9.44 C +ATOM 1380 O ILE 3 80 17.360 -20.434 6.886 1.00 11.58 O +ATOM 1381 CB ILE 3 80 16.766 -19.106 9.830 1.00 11.83 C +ATOM 1382 CG1 ILE 3 80 15.635 -18.498 10.643 1.00 15.53 C +ATOM 1383 CG2 ILE 3 80 17.353 -18.051 8.894 1.00 10.93 C +ATOM 1384 CD1 ILE 3 80 16.085 -17.318 11.495 1.00 16.84 C +ATOM 1385 N ALA 3 81 18.103 -21.796 8.537 1.00 9.53 N +ATOM 1386 CA ALA 3 81 19.111 -22.428 7.705 1.00 5.91 C +ATOM 1387 C ALA 3 81 18.393 -23.032 6.504 1.00 13.65 C +ATOM 1388 O ALA 3 81 18.864 -22.938 5.371 1.00 11.83 O +ATOM 1389 CB ALA 3 81 19.814 -23.548 8.463 1.00 7.24 C +ATOM 1390 N ARG 3 82 17.231 -23.652 6.748 1.00 17.59 N +ATOM 1391 CA ARG 3 82 16.482 -24.261 5.649 1.00 18.31 C +ATOM 1392 C ARG 3 82 15.979 -23.225 4.659 1.00 17.78 C +ATOM 1393 O ARG 3 82 15.946 -23.460 3.450 1.00 15.16 O +ATOM 1394 CB ARG 3 82 15.389 -25.195 6.147 1.00 23.89 C +ATOM 1395 CG ARG 3 82 14.458 -25.791 5.108 1.00 31.10 C +ATOM 1396 CD ARG 3 82 13.480 -26.816 5.780 1.00 36.94 C +ATOM 1397 NE ARG 3 82 12.620 -26.384 6.983 1.00 40.80 N +ATOM 1398 CZ ARG 3 82 12.722 -26.562 8.407 1.00 42.52 C +ATOM 1399 NH1 ARG 3 82 13.770 -27.184 8.977 1.00 43.14 N +ATOM 1400 NH2 ARG 3 82 11.774 -26.115 9.231 1.00 42.48 N +ATOM 1401 N GLU 3 83 15.596 -22.070 5.145 1.00 13.79 N +ATOM 1402 CA GLU 3 83 15.123 -21.047 4.243 1.00 15.38 C +ATOM 1403 C GLU 3 83 16.224 -20.556 3.342 1.00 11.61 C +ATOM 1404 O GLU 3 83 16.028 -20.316 2.153 1.00 12.11 O +ATOM 1405 CB GLU 3 83 14.593 -19.888 5.077 1.00 22.72 C +ATOM 1406 CG GLU 3 83 13.880 -18.771 4.291 1.00 37.36 C +ATOM 1407 CD GLU 3 83 13.771 -17.484 5.104 1.00 54.01 C +ATOM 1408 OE1 GLU 3 83 13.715 -17.687 6.411 1.00 56.17 O +ATOM 1409 OE2 GLU 3 83 13.672 -16.370 4.590 1.00 56.14 O +ATOM 1410 N ILE 3 84 17.395 -20.404 3.944 1.00 10.96 N +ATOM 1411 CA ILE 3 84 18.577 -19.934 3.241 1.00 10.18 C +ATOM 1412 C ILE 3 84 18.969 -20.862 2.040 1.00 15.65 C +ATOM 1413 O ILE 3 84 19.325 -20.432 0.932 1.00 15.82 O +ATOM 1414 CB ILE 3 84 19.732 -19.706 4.223 1.00 10.75 C +ATOM 1415 CG1 ILE 3 84 19.478 -18.492 5.130 1.00 8.52 C +ATOM 1416 CG2 ILE 3 84 21.003 -19.490 3.426 1.00 15.66 C +ATOM 1417 CD1 ILE 3 84 20.641 -18.207 6.079 1.00 9.70 C +ATOM 1418 N TYR 3 85 18.877 -22.137 2.310 1.00 16.54 N +ATOM 1419 CA TYR 3 85 19.190 -23.147 1.386 1.00 18.39 C +ATOM 1420 C TYR 3 85 18.215 -23.163 0.265 1.00 12.21 C +ATOM 1421 O TYR 3 85 18.572 -23.433 -0.873 1.00 14.82 O +ATOM 1422 CB TYR 3 85 19.333 -24.447 2.099 1.00 23.66 C +ATOM 1423 CG TYR 3 85 19.361 -25.414 1.064 1.00 31.53 C +ATOM 1424 CD1 TYR 3 85 20.506 -25.612 0.290 1.00 34.45 C +ATOM 1425 CD2 TYR 3 85 18.184 -26.083 0.795 1.00 35.88 C +ATOM 1426 CE1 TYR 3 85 20.491 -26.526 -0.761 1.00 36.98 C +ATOM 1427 CE2 TYR 3 85 18.169 -27.006 -0.238 1.00 38.37 C +ATOM 1428 CZ TYR 3 85 19.318 -27.246 -0.987 1.00 40.54 C +ATOM 1429 OH TYR 3 85 19.249 -28.162 -2.002 1.00 44.11 O +ATOM 1430 N GLU 3 86 16.997 -22.840 0.569 1.00 12.93 N +ATOM 1431 CA GLU 3 86 16.033 -22.827 -0.485 1.00 17.59 C +ATOM 1432 C GLU 3 86 16.163 -21.637 -1.442 1.00 18.69 C +ATOM 1433 O GLU 3 86 15.778 -21.716 -2.604 1.00 19.65 O +ATOM 1434 CB GLU 3 86 14.659 -22.832 0.111 1.00 25.10 C +ATOM 1435 CG GLU 3 86 14.413 -24.192 0.703 1.00 42.93 C +ATOM 1436 CD GLU 3 86 13.199 -24.340 1.552 1.00 56.52 C +ATOM 1437 OE1 GLU 3 86 12.440 -23.278 1.642 1.00 62.37 O +ATOM 1438 OE2 GLU 3 86 12.952 -25.391 2.099 1.00 62.98 O +ATOM 1439 N MET 3 87 16.677 -20.529 -0.954 1.00 19.33 N +ATOM 1440 CA MET 3 87 16.841 -19.364 -1.778 1.00 15.98 C +ATOM 1441 C MET 3 87 18.005 -19.626 -2.674 1.00 16.62 C +ATOM 1442 O MET 3 87 18.023 -19.251 -3.844 1.00 17.58 O +ATOM 1443 CB MET 3 87 17.098 -18.138 -0.902 1.00 14.71 C +ATOM 1444 CG MET 3 87 15.858 -17.767 -0.109 1.00 17.75 C +ATOM 1445 SD MET 3 87 15.941 -16.137 0.668 1.00 21.03 S +ATOM 1446 CE MET 3 87 17.255 -16.438 1.877 1.00 13.50 C +ATOM 1447 N TYR 3 88 18.993 -20.306 -2.107 1.00 15.62 N +ATOM 1448 CA TYR 3 88 20.182 -20.647 -2.873 1.00 19.86 C +ATOM 1449 C TYR 3 88 19.857 -21.584 -4.039 1.00 21.34 C +ATOM 1450 O TYR 3 88 20.536 -21.591 -5.074 1.00 21.05 O +ATOM 1451 CB TYR 3 88 21.285 -21.265 -2.020 1.00 22.05 C +ATOM 1452 CG TYR 3 88 22.582 -21.537 -2.767 1.00 25.27 C +ATOM 1453 CD1 TYR 3 88 23.407 -20.472 -3.117 1.00 29.67 C +ATOM 1454 CD2 TYR 3 88 22.996 -22.835 -3.078 1.00 29.77 C +ATOM 1455 CE1 TYR 3 88 24.616 -20.715 -3.765 1.00 35.40 C +ATOM 1456 CE2 TYR 3 88 24.200 -23.110 -3.754 1.00 35.34 C +ATOM 1457 CZ TYR 3 88 25.005 -22.024 -4.073 1.00 39.38 C +ATOM 1458 OH TYR 3 88 26.188 -22.234 -4.737 1.00 45.85 O +ATOM 1459 N GLU 3 89 18.808 -22.379 -3.858 1.00 20.65 N +ATOM 1460 CA GLU 3 89 18.378 -23.281 -4.890 1.00 19.37 C +ATOM 1461 C GLU 3 89 17.999 -22.433 -6.113 1.00 22.64 C +ATOM 1462 O GLU 3 89 17.927 -22.950 -7.226 1.00 26.58 O +ATOM 1463 CB GLU 3 89 17.095 -24.048 -4.453 1.00 24.30 C +ATOM 1464 CG GLU 3 89 17.274 -25.298 -3.544 1.00 35.05 C +ATOM 1465 CD GLU 3 89 15.974 -25.896 -2.932 1.00 43.40 C +ATOM 1466 OE1 GLU 3 89 14.825 -25.457 -3.095 1.00 48.96 O +ATOM 1467 OE2 GLU 3 89 16.228 -26.958 -2.213 1.00 49.71 O +ATOM 1468 N ALA 3 90 17.720 -21.119 -5.913 1.00 18.48 N +ATOM 1469 CA ALA 3 90 17.335 -20.252 -7.036 1.00 12.35 C +ATOM 1470 C ALA 3 90 18.514 -19.497 -7.698 1.00 17.35 C +ATOM 1471 O ALA 3 90 18.313 -18.771 -8.668 1.00 19.38 O +ATOM 1472 CB ALA 3 90 16.209 -19.300 -6.655 1.00 9.80 C +ATOM 1473 N VAL 3 91 19.748 -19.655 -7.169 1.00 19.02 N +ATOM 1474 CA VAL 3 91 20.937 -18.993 -7.739 1.00 18.25 C +ATOM 1475 C VAL 3 91 21.838 -20.057 -8.293 1.00 27.46 C +ATOM 1476 O VAL 3 91 22.428 -19.892 -9.361 1.00 28.68 O +ATOM 1477 CB VAL 3 91 21.690 -18.032 -6.828 1.00 19.65 C +ATOM 1478 CG1 VAL 3 91 20.800 -17.379 -5.785 1.00 15.75 C +ATOM 1479 CG2 VAL 3 91 22.943 -18.665 -6.225 1.00 25.88 C +ATOM 1480 N SER 3 92 21.877 -21.210 -7.509 1.00 38.21 N +ATOM 1481 CA SER 3 92 22.599 -22.575 -7.664 1.00 51.67 C +ATOM 1482 C SER 3 92 23.992 -22.624 -8.241 1.00 66.24 C +ATOM 1483 O SER 3 92 24.941 -22.191 -7.555 1.00 62.50 O +ATOM 1484 CB SER 3 92 21.793 -23.673 -8.398 1.00 55.43 C +ATOM 1485 OG SER 3 92 21.274 -24.627 -7.497 1.00 57.12 O +ATOM 1486 OXT SER 3 92 24.103 -23.134 -9.379 1.00 62.45 O +TER 1487 SER 3 92 +ATOM 1488 N SER 4 1 7.407 11.245 0.360 1.00 70.00 N +ATOM 1489 CA SER 4 1 7.457 11.326 1.841 1.00 70.00 C +ATOM 1490 C SER 4 1 8.083 10.146 2.672 1.00 70.00 C +ATOM 1491 O SER 4 1 8.769 9.238 2.160 1.00 70.00 O +ATOM 1492 CB SER 4 1 6.308 12.092 2.581 1.00 70.00 C +ATOM 1493 OG SER 4 1 5.063 12.023 1.891 1.00 70.00 O +ATOM 1494 N THR 4 2 7.845 10.203 3.980 1.00 62.43 N +ATOM 1495 CA THR 4 2 8.343 9.248 4.942 1.00 67.82 C +ATOM 1496 C THR 4 2 7.922 7.711 4.758 1.00 56.48 C +ATOM 1497 O THR 4 2 8.816 6.835 4.882 1.00 60.44 O +ATOM 1498 CB THR 4 2 8.560 9.873 6.346 1.00 69.61 C +ATOM 1499 OG1 THR 4 2 7.744 11.031 6.497 1.00 65.89 O +ATOM 1500 CG2 THR 4 2 10.045 10.226 6.547 1.00 62.59 C +ATOM 1501 N LYS 4 3 6.510 7.435 4.461 1.00 54.93 N +ATOM 1502 CA LYS 4 3 5.756 6.079 4.155 1.00 41.03 C +ATOM 1503 C LYS 4 3 6.499 5.131 3.246 1.00 33.43 C +ATOM 1504 O LYS 4 3 6.791 4.013 3.640 1.00 30.97 O +ATOM 1505 CB LYS 4 3 4.241 6.057 3.846 1.00 43.85 C +ATOM 1506 CG LYS 4 3 3.505 5.079 4.752 1.00 38.86 C +ATOM 1507 CD LYS 4 3 3.359 5.562 6.176 1.00 34.72 C +ATOM 1508 CE LYS 4 3 2.387 4.683 6.917 1.00 32.38 C +ATOM 1509 NZ LYS 4 3 2.924 4.133 8.169 1.00 33.69 N +ATOM 1510 N LYS 4 4 6.839 5.599 2.038 1.00 22.80 N +ATOM 1511 CA LYS 4 4 7.588 4.804 1.065 1.00 21.94 C +ATOM 1512 C LYS 4 4 8.957 5.483 0.635 1.00 28.38 C +ATOM 1513 O LYS 4 4 9.037 6.699 0.473 1.00 33.65 O +ATOM 1514 CB LYS 4 4 6.725 4.450 -0.152 1.00 19.10 C +ATOM 1515 CG LYS 4 4 5.502 3.583 0.144 1.00 20.01 C +ATOM 1516 CD LYS 4 4 4.671 3.314 -1.108 1.00 21.03 C +ATOM 1517 CE LYS 4 4 5.155 2.111 -1.902 1.00 20.17 C +ATOM 1518 NZ LYS 4 4 4.904 0.837 -1.222 1.00 16.37 N +ATOM 1519 N LYS 4 5 10.008 4.668 0.446 1.00 28.49 N +ATOM 1520 CA LYS 4 5 11.342 5.087 0.035 1.00 27.75 C +ATOM 1521 C LYS 4 5 11.559 4.725 -1.489 1.00 28.27 C +ATOM 1522 O LYS 4 5 11.221 3.626 -1.907 1.00 27.54 O +ATOM 1523 CB LYS 4 5 12.291 4.312 0.920 1.00 26.09 C +ATOM 1524 CG LYS 4 5 13.675 4.257 0.333 1.00 29.25 C +ATOM 1525 CD LYS 4 5 14.782 3.879 1.315 1.00 34.80 C +ATOM 1526 CE LYS 4 5 14.930 4.796 2.530 1.00 41.18 C +ATOM 1527 NZ LYS 4 5 13.723 5.561 2.909 1.00 45.13 N +ATOM 1528 N PRO 4 6 12.088 5.620 -2.323 1.00 27.95 N +ATOM 1529 CA PRO 4 6 12.294 5.299 -3.735 1.00 24.71 C +ATOM 1530 C PRO 4 6 13.391 4.249 -3.883 1.00 19.56 C +ATOM 1531 O PRO 4 6 14.245 4.119 -3.009 1.00 26.88 O +ATOM 1532 CB PRO 4 6 12.772 6.590 -4.386 1.00 28.93 C +ATOM 1533 CG PRO 4 6 13.280 7.445 -3.245 1.00 30.75 C +ATOM 1534 CD PRO 4 6 12.549 6.983 -2.010 1.00 29.91 C +ATOM 1535 N LEU 4 7 13.368 3.488 -4.991 1.00 15.18 N +ATOM 1536 CA LEU 4 7 14.378 2.436 -5.251 1.00 17.65 C +ATOM 1537 C LEU 4 7 15.699 3.028 -5.793 1.00 24.39 C +ATOM 1538 O LEU 4 7 15.687 4.067 -6.440 1.00 32.36 O +ATOM 1539 CB LEU 4 7 13.895 1.413 -6.325 1.00 20.37 C +ATOM 1540 CG LEU 4 7 12.928 0.304 -5.895 1.00 20.14 C +ATOM 1541 CD1 LEU 4 7 11.704 0.883 -5.193 1.00 18.70 C +ATOM 1542 CD2 LEU 4 7 12.500 -0.494 -7.128 1.00 19.91 C +ATOM 1543 N THR 4 8 16.835 2.353 -5.559 1.00 20.40 N +ATOM 1544 CA THR 4 8 18.119 2.829 -6.064 1.00 20.69 C +ATOM 1545 C THR 4 8 18.150 2.623 -7.525 1.00 21.67 C +ATOM 1546 O THR 4 8 17.240 2.037 -8.092 1.00 21.50 O +ATOM 1547 CB THR 4 8 19.278 2.047 -5.452 1.00 25.49 C +ATOM 1548 OG1 THR 4 8 19.241 0.694 -5.887 1.00 30.74 O +ATOM 1549 CG2 THR 4 8 19.182 2.114 -3.937 1.00 24.29 C +ATOM 1550 N GLN 4 9 19.173 3.080 -8.144 1.00 19.72 N +ATOM 1551 CA GLN 4 9 19.230 2.887 -9.539 1.00 19.28 C +ATOM 1552 C GLN 4 9 19.386 1.445 -9.823 1.00 23.36 C +ATOM 1553 O GLN 4 9 18.895 0.914 -10.823 1.00 21.07 O +ATOM 1554 CB GLN 4 9 20.455 3.584 -10.037 1.00 22.61 C +ATOM 1555 CG GLN 4 9 20.517 3.633 -11.538 1.00 29.05 C +ATOM 1556 CD GLN 4 9 21.639 4.523 -11.948 1.00 36.98 C +ATOM 1557 OE1 GLN 4 9 22.335 5.107 -11.097 1.00 40.54 O +ATOM 1558 NE2 GLN 4 9 21.835 4.647 -13.253 1.00 39.57 N +ATOM 1559 N GLU 4 10 20.105 0.792 -8.937 1.00 26.86 N +ATOM 1560 CA GLU 4 10 20.310 -0.619 -9.156 1.00 27.63 C +ATOM 1561 C GLU 4 10 19.059 -1.481 -9.000 1.00 17.81 C +ATOM 1562 O GLU 4 10 18.827 -2.416 -9.768 1.00 17.95 O +ATOM 1563 CB GLU 4 10 21.604 -1.195 -8.626 1.00 36.33 C +ATOM 1564 CG GLU 4 10 21.435 -2.503 -7.881 1.00 45.12 C +ATOM 1565 CD GLU 4 10 22.778 -3.002 -7.462 1.00 45.86 C +ATOM 1566 OE1 GLU 4 10 23.528 -3.367 -8.486 1.00 52.62 O +ATOM 1567 OE2 GLU 4 10 23.131 -3.054 -6.289 1.00 50.92 O +ATOM 1568 N GLN 4 11 18.239 -1.133 -8.025 1.00 18.37 N +ATOM 1569 CA GLN 4 11 16.999 -1.833 -7.807 1.00 19.67 C +ATOM 1570 C GLN 4 11 16.092 -1.656 -9.031 1.00 21.91 C +ATOM 1571 O GLN 4 11 15.322 -2.548 -9.386 1.00 16.65 O +ATOM 1572 CB GLN 4 11 16.346 -1.306 -6.571 1.00 12.46 C +ATOM 1573 CG GLN 4 11 17.167 -1.759 -5.393 1.00 14.21 C +ATOM 1574 CD GLN 4 11 16.662 -1.165 -4.124 1.00 23.64 C +ATOM 1575 OE1 GLN 4 11 16.325 0.027 -4.071 1.00 28.61 O +ATOM 1576 NE2 GLN 4 11 16.601 -1.988 -3.082 1.00 24.16 N +ATOM 1577 N LEU 4 12 16.214 -0.481 -9.695 1.00 23.26 N +ATOM 1578 CA LEU 4 12 15.423 -0.155 -10.897 1.00 21.49 C +ATOM 1579 C LEU 4 12 15.814 -0.964 -12.105 1.00 20.82 C +ATOM 1580 O LEU 4 12 14.969 -1.372 -12.892 1.00 22.06 O +ATOM 1581 CB LEU 4 12 15.375 1.347 -11.257 1.00 21.48 C +ATOM 1582 CG LEU 4 12 14.535 2.184 -10.295 1.00 19.18 C +ATOM 1583 CD1 LEU 4 12 14.920 3.658 -10.403 1.00 24.65 C +ATOM 1584 CD2 LEU 4 12 13.066 2.021 -10.633 1.00 21.25 C +ATOM 1585 N GLU 4 13 17.074 -1.198 -12.271 1.00 17.32 N +ATOM 1586 CA GLU 4 13 17.464 -1.974 -13.394 1.00 17.20 C +ATOM 1587 C GLU 4 13 17.053 -3.416 -13.196 1.00 16.83 C +ATOM 1588 O GLU 4 13 16.658 -4.099 -14.142 1.00 21.61 O +ATOM 1589 CB GLU 4 13 18.944 -1.923 -13.511 1.00 21.33 C +ATOM 1590 CG GLU 4 13 19.367 -0.767 -14.375 1.00 35.32 C +ATOM 1591 CD GLU 4 13 20.843 -0.675 -14.416 1.00 48.79 C +ATOM 1592 OE1 GLU 4 13 21.375 -1.543 -15.239 1.00 52.95 O +ATOM 1593 OE2 GLU 4 13 21.483 0.112 -13.747 1.00 51.80 O +ATOM 1594 N ASP 4 14 17.152 -3.887 -11.930 1.00 15.31 N +ATOM 1595 CA ASP 4 14 16.777 -5.264 -11.532 1.00 9.84 C +ATOM 1596 C ASP 4 14 15.288 -5.528 -11.919 1.00 11.39 C +ATOM 1597 O ASP 4 14 14.934 -6.549 -12.515 1.00 15.42 O +ATOM 1598 CB ASP 4 14 16.947 -5.468 -10.001 1.00 15.57 C +ATOM 1599 CG ASP 4 14 18.356 -5.723 -9.525 1.00 21.13 C +ATOM 1600 OD1 ASP 4 14 19.316 -5.848 -10.266 1.00 21.13 O +ATOM 1601 OD2 ASP 4 14 18.436 -5.839 -8.222 1.00 20.88 O +ATOM 1602 N ALA 4 15 14.420 -4.563 -11.577 1.00 11.50 N +ATOM 1603 CA ALA 4 15 12.986 -4.620 -11.883 1.00 15.52 C +ATOM 1604 C ALA 4 15 12.708 -4.639 -13.424 1.00 14.09 C +ATOM 1605 O ALA 4 15 11.800 -5.331 -13.879 1.00 16.06 O +ATOM 1606 CB ALA 4 15 12.255 -3.462 -11.219 1.00 15.49 C +ATOM 1607 N ARG 4 16 13.491 -3.866 -14.219 1.00 15.86 N +ATOM 1608 CA ARG 4 16 13.346 -3.806 -15.668 1.00 19.64 C +ATOM 1609 C ARG 4 16 13.755 -5.122 -16.212 1.00 21.02 C +ATOM 1610 O ARG 4 16 13.089 -5.672 -17.086 1.00 23.46 O +ATOM 1611 CB ARG 4 16 14.222 -2.749 -16.250 1.00 30.26 C +ATOM 1612 CG ARG 4 16 13.422 -1.796 -17.110 1.00 39.37 C +ATOM 1613 CD ARG 4 16 13.521 -2.077 -18.638 1.00 49.65 C +ATOM 1614 NE ARG 4 16 14.497 -1.185 -19.329 1.00 56.43 N +ATOM 1615 CZ ARG 4 16 14.734 -0.888 -20.655 1.00 57.59 C +ATOM 1616 NH1 ARG 4 16 14.072 -1.403 -21.711 1.00 62.12 N +ATOM 1617 NH2 ARG 4 16 15.718 -0.023 -20.888 1.00 62.04 N +ATOM 1618 N ARG 4 17 14.867 -5.670 -15.656 1.00 17.20 N +ATOM 1619 CA ARG 4 17 15.327 -7.006 -16.091 1.00 16.40 C +ATOM 1620 C ARG 4 17 14.233 -8.067 -15.825 1.00 16.64 C +ATOM 1621 O ARG 4 17 13.871 -8.847 -16.706 1.00 17.45 O +ATOM 1622 CB ARG 4 17 16.680 -7.467 -15.533 1.00 17.63 C +ATOM 1623 CG ARG 4 17 17.825 -6.732 -16.211 1.00 19.12 C +ATOM 1624 CD ARG 4 17 19.211 -7.123 -15.709 1.00 19.00 C +ATOM 1625 NE ARG 4 17 19.391 -6.680 -14.337 1.00 22.11 N +ATOM 1626 CZ ARG 4 17 20.188 -5.686 -13.966 1.00 28.30 C +ATOM 1627 NH1 ARG 4 17 20.892 -5.047 -14.894 1.00 33.82 N +ATOM 1628 NH2 ARG 4 17 20.316 -5.317 -12.693 1.00 27.76 N +ATOM 1629 N LEU 4 18 13.704 -8.076 -14.605 1.00 16.15 N +ATOM 1630 CA LEU 4 18 12.666 -9.013 -14.198 1.00 14.40 C +ATOM 1631 C LEU 4 18 11.423 -8.956 -15.085 1.00 12.39 C +ATOM 1632 O LEU 4 18 10.943 -9.970 -15.564 1.00 17.77 O +ATOM 1633 CB LEU 4 18 12.324 -8.772 -12.715 1.00 15.18 C +ATOM 1634 CG LEU 4 18 11.121 -9.522 -12.146 1.00 16.34 C +ATOM 1635 CD1 LEU 4 18 11.411 -11.020 -12.059 1.00 18.27 C +ATOM 1636 CD2 LEU 4 18 10.814 -8.973 -10.754 1.00 18.69 C +ATOM 1637 N LYS 4 19 10.893 -7.770 -15.301 1.00 18.07 N +ATOM 1638 CA LYS 4 19 9.707 -7.588 -16.139 1.00 19.47 C +ATOM 1639 C LYS 4 19 9.921 -8.043 -17.606 1.00 20.94 C +ATOM 1640 O LYS 4 19 8.995 -8.521 -18.260 1.00 22.81 O +ATOM 1641 CB LYS 4 19 9.344 -6.138 -16.134 1.00 19.43 C +ATOM 1642 CG LYS 4 19 7.967 -5.881 -16.650 1.00 20.63 C +ATOM 1643 CD LYS 4 19 7.695 -4.411 -16.705 1.00 22.09 C +ATOM 1644 CE LYS 4 19 6.490 -4.086 -17.531 1.00 23.09 C +ATOM 1645 NZ LYS 4 19 6.097 -2.679 -17.417 1.00 24.95 N +ATOM 1646 N ALA 4 20 11.151 -7.886 -18.139 1.00 20.52 N +ATOM 1647 CA ALA 4 20 11.449 -8.299 -19.524 1.00 23.10 C +ATOM 1648 C ALA 4 20 11.443 -9.827 -19.673 1.00 25.71 C +ATOM 1649 O ALA 4 20 11.034 -10.354 -20.714 1.00 26.50 O +ATOM 1650 CB ALA 4 20 12.787 -7.745 -19.987 1.00 23.48 C +ATOM 1651 N ILE 4 21 11.913 -10.526 -18.620 1.00 23.74 N +ATOM 1652 CA ILE 4 21 11.950 -11.959 -18.605 1.00 12.67 C +ATOM 1653 C ILE 4 21 10.530 -12.434 -18.576 1.00 14.66 C +ATOM 1654 O ILE 4 21 10.159 -13.354 -19.293 1.00 21.11 O +ATOM 1655 CB ILE 4 21 12.678 -12.452 -17.403 1.00 16.29 C +ATOM 1656 CG1 ILE 4 21 14.168 -12.395 -17.724 1.00 22.45 C +ATOM 1657 CG2 ILE 4 21 12.244 -13.883 -17.134 1.00 19.09 C +ATOM 1658 CD1 ILE 4 21 15.086 -12.694 -16.545 1.00 23.82 C +ATOM 1659 N TYR 4 22 9.709 -11.761 -17.748 1.00 20.85 N +ATOM 1660 CA TYR 4 22 8.283 -12.079 -17.620 1.00 19.95 C +ATOM 1661 C TYR 4 22 7.562 -11.858 -18.926 1.00 18.95 C +ATOM 1662 O TYR 4 22 6.732 -12.652 -19.351 1.00 23.08 O +ATOM 1663 CB TYR 4 22 7.593 -11.329 -16.463 1.00 22.94 C +ATOM 1664 CG TYR 4 22 6.088 -11.379 -16.557 1.00 21.54 C +ATOM 1665 CD1 TYR 4 22 5.379 -12.443 -16.013 1.00 20.24 C +ATOM 1666 CD2 TYR 4 22 5.398 -10.346 -17.207 1.00 18.87 C +ATOM 1667 CE1 TYR 4 22 3.993 -12.482 -16.110 1.00 18.27 C +ATOM 1668 CE2 TYR 4 22 4.011 -10.356 -17.303 1.00 16.41 C +ATOM 1669 CZ TYR 4 22 3.324 -11.436 -16.765 1.00 18.54 C +ATOM 1670 OH TYR 4 22 1.959 -11.476 -16.847 1.00 21.74 O +ATOM 1671 N GLU 4 23 7.879 -10.796 -19.587 1.00 18.28 N +ATOM 1672 CA GLU 4 23 7.225 -10.621 -20.836 1.00 23.34 C +ATOM 1673 C GLU 4 23 7.667 -11.740 -21.833 1.00 28.04 C +ATOM 1674 O GLU 4 23 6.835 -12.340 -22.509 1.00 33.22 O +ATOM 1675 CB GLU 4 23 7.569 -9.250 -21.471 1.00 19.73 C +ATOM 1676 CG GLU 4 23 7.199 -7.989 -20.644 1.00 26.53 C +ATOM 1677 CD GLU 4 23 5.719 -7.803 -20.556 1.00 41.69 C +ATOM 1678 OE1 GLU 4 23 5.087 -8.619 -21.355 1.00 46.84 O +ATOM 1679 OE2 GLU 4 23 5.167 -7.002 -19.820 1.00 47.74 O +ATOM 1680 N LYS 4 24 8.982 -12.004 -21.946 1.00 26.69 N +ATOM 1681 CA LYS 4 24 9.438 -13.017 -22.883 1.00 27.09 C +ATOM 1682 C LYS 4 24 8.857 -14.330 -22.625 1.00 26.28 C +ATOM 1683 O LYS 4 24 8.579 -15.093 -23.553 1.00 27.83 O +ATOM 1684 CB LYS 4 24 10.922 -13.245 -22.836 1.00 31.75 C +ATOM 1685 CG LYS 4 24 11.717 -12.183 -23.548 1.00 40.96 C +ATOM 1686 CD LYS 4 24 12.913 -11.780 -22.705 1.00 48.24 C +ATOM 1687 CE LYS 4 24 14.070 -11.130 -23.435 1.00 60.55 C +ATOM 1688 NZ LYS 4 24 15.161 -10.760 -22.503 1.00 59.29 N +ATOM 1689 N LYS 4 25 8.676 -14.641 -21.369 1.00 23.66 N +ATOM 1690 CA LYS 4 25 8.183 -15.942 -21.108 1.00 23.25 C +ATOM 1691 C LYS 4 25 6.797 -16.125 -20.663 1.00 24.77 C +ATOM 1692 O LYS 4 25 6.430 -17.271 -20.472 1.00 27.98 O +ATOM 1693 CB LYS 4 25 8.987 -16.631 -20.042 1.00 24.57 C +ATOM 1694 CG LYS 4 25 10.465 -16.608 -20.333 1.00 24.29 C +ATOM 1695 CD LYS 4 25 11.344 -17.221 -19.244 1.00 25.79 C +ATOM 1696 CE LYS 4 25 11.261 -18.741 -19.158 1.00 25.82 C +ATOM 1697 NZ LYS 4 25 12.520 -19.363 -18.708 1.00 23.49 N +ATOM 1698 N LYS 4 26 6.000 -15.109 -20.418 1.00 24.52 N +ATOM 1699 CA LYS 4 26 4.651 -15.411 -19.929 1.00 25.20 C +ATOM 1700 C LYS 4 26 3.816 -16.277 -20.834 1.00 29.27 C +ATOM 1701 O LYS 4 26 2.901 -16.957 -20.349 1.00 32.36 O +ATOM 1702 CB LYS 4 26 3.875 -14.195 -19.586 1.00 27.24 C +ATOM 1703 CG LYS 4 26 3.491 -13.514 -20.869 1.00 34.38 C +ATOM 1704 CD LYS 4 26 3.556 -12.017 -20.773 1.00 42.25 C +ATOM 1705 CE LYS 4 26 2.221 -11.364 -21.129 1.00 49.52 C +ATOM 1706 NZ LYS 4 26 1.059 -12.186 -20.486 1.00 52.53 N +ATOM 1707 N ASN 4 27 4.114 -16.234 -22.164 1.00 30.29 N +ATOM 1708 CA ASN 4 27 3.354 -17.045 -23.086 1.00 32.34 C +ATOM 1709 C ASN 4 27 3.679 -18.445 -22.983 1.00 32.52 C +ATOM 1710 O ASN 4 27 2.775 -19.229 -22.780 1.00 34.97 O +ATOM 1711 CB ASN 4 27 2.985 -16.570 -24.507 1.00 41.96 C +ATOM 1712 CG ASN 4 27 2.183 -15.271 -24.507 1.00 48.64 C +ATOM 1713 OD1 ASN 4 27 2.625 -14.259 -25.068 1.00 57.65 O +ATOM 1714 ND2 ASN 4 27 1.016 -15.283 -23.858 1.00 56.08 N +ATOM 1715 N GLU 4 28 4.960 -18.785 -23.089 1.00 31.71 N +ATOM 1716 CA GLU 4 28 5.351 -20.169 -22.999 1.00 28.84 C +ATOM 1717 C GLU 4 28 5.085 -20.786 -21.671 1.00 27.59 C +ATOM 1718 O GLU 4 28 4.913 -21.988 -21.599 1.00 29.36 O +ATOM 1719 CB GLU 4 28 6.747 -20.455 -23.499 1.00 30.10 C +ATOM 1720 CG GLU 4 28 7.779 -20.013 -22.464 1.00 36.55 C +ATOM 1721 CD GLU 4 28 9.212 -20.086 -22.931 1.00 46.94 C +ATOM 1722 OE1 GLU 4 28 9.739 -19.228 -23.616 1.00 49.96 O +ATOM 1723 OE2 GLU 4 28 9.836 -21.157 -22.505 1.00 50.40 O +ATOM 1724 N LEU 4 29 5.045 -19.971 -20.614 1.00 26.81 N +ATOM 1725 CA LEU 4 29 4.751 -20.483 -19.271 1.00 25.79 C +ATOM 1726 C LEU 4 29 3.276 -20.379 -18.934 1.00 26.76 C +ATOM 1727 O LEU 4 29 2.801 -20.891 -17.919 1.00 25.63 O +ATOM 1728 CB LEU 4 29 5.563 -19.752 -18.191 1.00 24.22 C +ATOM 1729 CG LEU 4 29 7.034 -20.051 -18.314 1.00 24.93 C +ATOM 1730 CD1 LEU 4 29 7.838 -19.207 -17.338 1.00 24.47 C +ATOM 1731 CD2 LEU 4 29 7.252 -21.518 -18.009 1.00 27.63 C +ATOM 1732 N GLY 4 30 2.548 -19.698 -19.773 1.00 29.12 N +ATOM 1733 CA GLY 4 30 1.135 -19.540 -19.503 1.00 33.53 C +ATOM 1734 C GLY 4 30 0.869 -18.762 -18.213 1.00 36.08 C +ATOM 1735 O GLY 4 30 0.099 -19.179 -17.354 1.00 37.85 O +ATOM 1736 N LEU 4 31 1.509 -17.607 -18.106 1.00 34.58 N +ATOM 1737 CA LEU 4 31 1.394 -16.737 -16.942 1.00 28.78 C +ATOM 1738 C LEU 4 31 0.642 -15.433 -17.187 1.00 28.64 C +ATOM 1739 O LEU 4 31 0.481 -14.972 -18.317 1.00 27.66 O +ATOM 1740 CB LEU 4 31 2.846 -16.319 -16.492 1.00 21.96 C +ATOM 1741 CG LEU 4 31 3.698 -17.466 -15.933 1.00 20.54 C +ATOM 1742 CD1 LEU 4 31 5.140 -17.021 -15.656 1.00 21.58 C +ATOM 1743 CD2 LEU 4 31 3.055 -18.001 -14.662 1.00 21.50 C +ATOM 1744 N SER 4 32 0.212 -14.835 -16.071 1.00 28.10 N +ATOM 1745 CA SER 4 32 -0.455 -13.546 -15.983 1.00 24.04 C +ATOM 1746 C SER 4 32 0.009 -12.938 -14.673 1.00 19.84 C +ATOM 1747 O SER 4 32 0.447 -13.661 -13.778 1.00 20.57 O +ATOM 1748 CB SER 4 32 -1.958 -13.618 -15.979 1.00 23.63 C +ATOM 1749 OG SER 4 32 -2.398 -14.063 -14.717 1.00 25.29 O +ATOM 1750 N GLN 4 33 -0.075 -11.631 -14.531 1.00 15.84 N +ATOM 1751 CA GLN 4 33 0.336 -11.036 -13.276 1.00 14.82 C +ATOM 1752 C GLN 4 33 -0.547 -11.576 -12.160 1.00 18.76 C +ATOM 1753 O GLN 4 33 -0.099 -11.762 -11.027 1.00 18.47 O +ATOM 1754 CB GLN 4 33 0.279 -9.497 -13.299 1.00 18.59 C +ATOM 1755 CG GLN 4 33 1.392 -8.938 -14.181 1.00 19.71 C +ATOM 1756 CD GLN 4 33 1.619 -7.463 -14.064 1.00 19.74 C +ATOM 1757 OE1 GLN 4 33 0.955 -6.766 -13.288 1.00 20.38 O +ATOM 1758 NE2 GLN 4 33 2.570 -6.978 -14.856 1.00 20.44 N +ATOM 1759 N GLU 4 34 -1.825 -11.839 -12.471 1.00 20.42 N +ATOM 1760 CA GLU 4 34 -2.714 -12.368 -11.452 1.00 21.97 C +ATOM 1761 C GLU 4 34 -2.343 -13.792 -11.107 1.00 22.73 C +ATOM 1762 O GLU 4 34 -2.437 -14.171 -9.951 1.00 22.19 O +ATOM 1763 CB GLU 4 34 -4.175 -12.205 -11.806 1.00 33.43 C +ATOM 1764 CG GLU 4 34 -4.265 -11.018 -12.750 1.00 44.61 C +ATOM 1765 CD GLU 4 34 -5.343 -10.029 -12.476 1.00 65.52 C +ATOM 1766 OE1 GLU 4 34 -5.474 -9.703 -11.201 1.00 62.43 O +ATOM 1767 OE2 GLU 4 34 -6.031 -9.541 -13.372 1.00 62.43 O +ATOM 1768 N SER 4 35 -1.915 -14.612 -12.074 1.00 23.15 N +ATOM 1769 CA SER 4 35 -1.544 -15.954 -11.657 1.00 22.34 C +ATOM 1770 C SER 4 35 -0.277 -15.882 -10.849 1.00 22.11 C +ATOM 1771 O SER 4 35 -0.184 -16.537 -9.824 1.00 25.92 O +ATOM 1772 CB SER 4 35 -1.363 -16.962 -12.760 1.00 24.36 C +ATOM 1773 OG SER 4 35 -0.351 -16.518 -13.629 1.00 28.12 O +ATOM 1774 N VAL 4 36 0.732 -15.079 -11.303 1.00 20.95 N +ATOM 1775 CA VAL 4 36 2.007 -14.945 -10.542 1.00 17.93 C +ATOM 1776 C VAL 4 36 1.684 -14.564 -9.069 1.00 14.98 C +ATOM 1777 O VAL 4 36 2.164 -15.207 -8.131 1.00 18.76 O +ATOM 1778 CB VAL 4 36 3.059 -13.993 -11.180 1.00 18.44 C +ATOM 1779 CG1 VAL 4 36 4.269 -13.843 -10.259 1.00 18.01 C +ATOM 1780 CG2 VAL 4 36 3.498 -14.476 -12.568 1.00 17.08 C +ATOM 1781 N ALA 4 37 0.830 -13.513 -8.879 1.00 15.36 N +ATOM 1782 CA ALA 4 37 0.400 -13.036 -7.540 1.00 17.16 C +ATOM 1783 C ALA 4 37 -0.092 -14.205 -6.674 1.00 20.06 C +ATOM 1784 O ALA 4 37 0.340 -14.389 -5.534 1.00 19.96 O +ATOM 1785 CB ALA 4 37 -0.676 -11.956 -7.649 1.00 16.35 C +ATOM 1786 N ASP 4 38 -1.002 -14.996 -7.252 1.00 21.34 N +ATOM 1787 CA ASP 4 38 -1.574 -16.157 -6.598 1.00 25.04 C +ATOM 1788 C ASP 4 38 -0.495 -17.069 -6.093 1.00 22.64 C +ATOM 1789 O ASP 4 38 -0.506 -17.488 -4.933 1.00 27.03 O +ATOM 1790 CB ASP 4 38 -2.484 -16.930 -7.554 1.00 37.89 C +ATOM 1791 CG ASP 4 38 -3.791 -16.239 -7.786 1.00 49.95 C +ATOM 1792 OD1 ASP 4 38 -4.306 -15.491 -6.973 1.00 54.28 O +ATOM 1793 OD2 ASP 4 38 -4.313 -16.520 -8.954 1.00 54.61 O +ATOM 1794 N LYS 4 39 0.451 -17.373 -6.978 1.00 21.32 N +ATOM 1795 CA LYS 4 39 1.546 -18.237 -6.615 1.00 23.49 C +ATOM 1796 C LYS 4 39 2.358 -17.688 -5.522 1.00 25.57 C +ATOM 1797 O LYS 4 39 3.020 -18.406 -4.790 1.00 30.55 O +ATOM 1798 CB LYS 4 39 2.477 -18.460 -7.750 1.00 29.81 C +ATOM 1799 CG LYS 4 39 2.394 -19.881 -8.179 1.00 40.81 C +ATOM 1800 CD LYS 4 39 2.001 -20.086 -9.626 1.00 48.96 C +ATOM 1801 CE LYS 4 39 2.259 -21.520 -10.037 1.00 55.09 C +ATOM 1802 NZ LYS 4 39 3.182 -21.622 -11.199 1.00 60.54 N +ATOM 1803 N MET 4 40 2.363 -16.422 -5.413 1.00 24.01 N +ATOM 1804 CA MET 4 40 3.158 -15.892 -4.382 1.00 21.34 C +ATOM 1805 C MET 4 40 2.321 -15.566 -3.191 1.00 25.06 C +ATOM 1806 O MET 4 40 2.857 -15.174 -2.179 1.00 29.29 O +ATOM 1807 CB MET 4 40 3.911 -14.615 -4.841 1.00 15.10 C +ATOM 1808 CG MET 4 40 4.877 -14.806 -6.007 1.00 17.06 C +ATOM 1809 SD MET 4 40 5.592 -13.245 -6.599 1.00 27.13 S +ATOM 1810 CE MET 4 40 6.654 -12.819 -5.196 1.00 22.66 C +ATOM 1811 N GLY 4 41 1.014 -15.674 -3.273 1.00 24.52 N +ATOM 1812 CA GLY 4 41 0.244 -15.315 -2.098 1.00 24.49 C +ATOM 1813 C GLY 4 41 0.097 -13.781 -1.875 1.00 26.82 C +ATOM 1814 O GLY 4 41 0.208 -13.318 -0.732 1.00 30.69 O +ATOM 1815 N MET 4 42 -0.061 -12.998 -2.975 1.00 23.71 N +ATOM 1816 CA MET 4 42 -0.253 -11.534 -2.939 1.00 18.90 C +ATOM 1817 C MET 4 42 -1.224 -11.130 -4.034 1.00 16.86 C +ATOM 1818 O MET 4 42 -1.713 -11.977 -4.768 1.00 22.33 O +ATOM 1819 CB MET 4 42 1.033 -10.701 -2.982 1.00 20.29 C +ATOM 1820 CG MET 4 42 1.829 -10.821 -4.261 1.00 21.69 C +ATOM 1821 SD MET 4 42 3.271 -9.738 -4.200 1.00 19.04 S +ATOM 1822 CE MET 4 42 4.288 -10.637 -3.007 1.00 15.09 C +ATOM 1823 N GLY 4 43 -1.526 -9.874 -4.177 1.00 15.72 N +ATOM 1824 CA GLY 4 43 -2.452 -9.543 -5.233 1.00 18.99 C +ATOM 1825 C GLY 4 43 -1.731 -9.008 -6.447 1.00 20.94 C +ATOM 1826 O GLY 4 43 -0.527 -8.758 -6.400 1.00 18.42 O +ATOM 1827 N GLN 4 44 -2.475 -8.819 -7.545 1.00 20.51 N +ATOM 1828 CA GLN 4 44 -1.897 -8.292 -8.778 1.00 18.20 C +ATOM 1829 C GLN 4 44 -1.175 -6.964 -8.574 1.00 18.86 C +ATOM 1830 O GLN 4 44 -0.139 -6.725 -9.187 1.00 20.32 O +ATOM 1831 CB GLN 4 44 -2.895 -8.195 -9.939 1.00 16.85 C +ATOM 1832 CG GLN 4 44 -2.271 -7.564 -11.188 1.00 17.65 C +ATOM 1833 CD GLN 4 44 -2.554 -6.087 -11.365 1.00 20.67 C +ATOM 1834 OE1 GLN 4 44 -3.563 -5.537 -10.882 1.00 23.04 O +ATOM 1835 NE2 GLN 4 44 -1.650 -5.439 -12.082 1.00 21.69 N +ATOM 1836 N SER 4 45 -1.701 -6.092 -7.720 1.00 16.93 N +ATOM 1837 CA SER 4 45 -0.997 -4.848 -7.523 1.00 14.34 C +ATOM 1838 C SER 4 45 0.352 -5.045 -6.813 1.00 14.75 C +ATOM 1839 O SER 4 45 1.277 -4.281 -7.057 1.00 15.54 O +ATOM 1840 CB SER 4 45 -1.825 -3.729 -6.920 1.00 16.76 C +ATOM 1841 OG SER 4 45 -2.024 -3.967 -5.544 1.00 19.50 O +ATOM 1842 N GLY 4 46 0.477 -6.071 -5.933 1.00 13.88 N +ATOM 1843 CA GLY 4 46 1.738 -6.348 -5.224 1.00 14.10 C +ATOM 1844 C GLY 4 46 2.794 -6.774 -6.240 1.00 15.36 C +ATOM 1845 O GLY 4 46 3.942 -6.342 -6.184 1.00 15.32 O +ATOM 1846 N VAL 4 47 2.385 -7.619 -7.201 1.00 13.61 N +ATOM 1847 CA VAL 4 47 3.303 -8.070 -8.251 1.00 10.09 C +ATOM 1848 C VAL 4 47 3.601 -6.961 -9.214 1.00 14.36 C +ATOM 1849 O VAL 4 47 4.732 -6.823 -9.659 1.00 18.28 O +ATOM 1850 CB VAL 4 47 2.769 -9.216 -9.047 1.00 15.39 C +ATOM 1851 CG1 VAL 4 47 3.578 -9.421 -10.339 1.00 18.13 C +ATOM 1852 CG2 VAL 4 47 2.850 -10.423 -8.147 1.00 19.06 C +ATOM 1853 N GLY 4 48 2.571 -6.160 -9.551 1.00 12.23 N +ATOM 1854 CA GLY 4 48 2.735 -5.020 -10.472 1.00 14.63 C +ATOM 1855 C GLY 4 48 3.772 -4.026 -9.908 1.00 18.16 C +ATOM 1856 O GLY 4 48 4.590 -3.468 -10.639 1.00 16.70 O +ATOM 1857 N ALA 4 49 3.734 -3.832 -8.569 1.00 17.38 N +ATOM 1858 CA ALA 4 49 4.672 -2.947 -7.866 1.00 13.78 C +ATOM 1859 C ALA 4 49 6.117 -3.439 -8.059 1.00 14.92 C +ATOM 1860 O ALA 4 49 6.996 -2.649 -8.398 1.00 23.38 O +ATOM 1861 CB ALA 4 49 4.314 -2.800 -6.396 1.00 13.21 C +ATOM 1862 N LEU 4 50 6.369 -4.753 -7.900 1.00 12.50 N +ATOM 1863 CA LEU 4 50 7.712 -5.324 -8.094 1.00 12.64 C +ATOM 1864 C LEU 4 50 8.155 -5.188 -9.524 1.00 16.06 C +ATOM 1865 O LEU 4 50 9.268 -4.755 -9.814 1.00 16.37 O +ATOM 1866 CB LEU 4 50 7.738 -6.838 -7.784 1.00 14.02 C +ATOM 1867 CG LEU 4 50 7.494 -7.112 -6.319 1.00 14.49 C +ATOM 1868 CD1 LEU 4 50 7.338 -8.602 -6.049 1.00 14.28 C +ATOM 1869 CD2 LEU 4 50 8.637 -6.538 -5.496 1.00 15.98 C +ATOM 1870 N PHE 4 51 7.285 -5.580 -10.430 1.00 12.85 N +ATOM 1871 CA PHE 4 51 7.642 -5.507 -11.834 1.00 13.08 C +ATOM 1872 C PHE 4 51 7.950 -4.107 -12.306 1.00 18.81 C +ATOM 1873 O PHE 4 51 8.843 -3.891 -13.126 1.00 19.42 O +ATOM 1874 CB PHE 4 51 6.548 -6.059 -12.792 1.00 12.10 C +ATOM 1875 CG PHE 4 51 6.452 -7.565 -12.826 1.00 13.16 C +ATOM 1876 CD1 PHE 4 51 7.236 -8.332 -11.965 1.00 21.21 C +ATOM 1877 CD2 PHE 4 51 5.541 -8.246 -13.632 1.00 17.99 C +ATOM 1878 CE1 PHE 4 51 7.179 -9.728 -11.931 1.00 23.46 C +ATOM 1879 CE2 PHE 4 51 5.465 -9.640 -13.608 1.00 18.68 C +ATOM 1880 CZ PHE 4 51 6.275 -10.392 -12.748 1.00 18.80 C +ATOM 1881 N ASN 4 52 7.171 -3.160 -11.821 1.00 21.05 N +ATOM 1882 CA ASN 4 52 7.333 -1.803 -12.248 1.00 18.08 C +ATOM 1883 C ASN 4 52 8.252 -0.915 -11.457 1.00 22.11 C +ATOM 1884 O ASN 4 52 8.205 0.290 -11.629 1.00 23.76 O +ATOM 1885 CB ASN 4 52 5.997 -1.110 -12.542 1.00 13.78 C +ATOM 1886 CG ASN 4 52 5.263 -1.738 -13.706 1.00 18.97 C +ATOM 1887 OD1 ASN 4 52 5.703 -1.653 -14.863 1.00 19.76 O +ATOM 1888 ND2 ASN 4 52 4.139 -2.379 -13.403 1.00 20.56 N +ATOM 1889 N GLY 4 53 9.094 -1.479 -10.605 1.00 20.84 N +ATOM 1890 CA GLY 4 53 10.028 -0.696 -9.833 1.00 18.71 C +ATOM 1891 C GLY 4 53 9.422 0.245 -8.826 1.00 19.15 C +ATOM 1892 O GLY 4 53 9.963 1.311 -8.593 1.00 25.10 O +ATOM 1893 N ILE 4 54 8.328 -0.137 -8.210 1.00 12.94 N +ATOM 1894 CA ILE 4 54 7.723 0.704 -7.211 1.00 13.73 C +ATOM 1895 C ILE 4 54 8.169 0.213 -5.862 1.00 18.31 C +ATOM 1896 O ILE 4 54 8.523 1.003 -4.999 1.00 23.90 O +ATOM 1897 CB ILE 4 54 6.227 0.666 -7.310 1.00 17.43 C +ATOM 1898 CG1 ILE 4 54 5.788 1.441 -8.550 1.00 23.88 C +ATOM 1899 CG2 ILE 4 54 5.571 1.196 -6.030 1.00 18.60 C +ATOM 1900 CD1 ILE 4 54 4.307 1.276 -8.864 1.00 29.43 C +ATOM 1901 N ASN 4 55 8.151 -1.116 -5.673 1.00 13.97 N +ATOM 1902 CA ASN 4 55 8.584 -1.731 -4.408 1.00 12.30 C +ATOM 1903 C ASN 4 55 9.799 -2.546 -4.740 1.00 14.69 C +ATOM 1904 O ASN 4 55 9.875 -3.121 -5.811 1.00 19.20 O +ATOM 1905 CB ASN 4 55 7.512 -2.662 -3.778 1.00 11.67 C +ATOM 1906 CG ASN 4 55 6.319 -1.945 -3.148 1.00 11.43 C +ATOM 1907 OD1 ASN 4 55 6.423 -0.790 -2.719 1.00 14.58 O +ATOM 1908 ND2 ASN 4 55 5.181 -2.634 -3.097 1.00 14.67 N +ATOM 1909 N ALA 4 56 10.744 -2.605 -3.874 1.00 16.96 N +ATOM 1910 CA ALA 4 56 11.914 -3.361 -4.194 1.00 15.34 C +ATOM 1911 C ALA 4 56 11.782 -4.817 -3.875 1.00 15.06 C +ATOM 1912 O ALA 4 56 11.020 -5.200 -2.995 1.00 19.64 O +ATOM 1913 CB ALA 4 56 13.037 -2.817 -3.344 1.00 16.83 C +ATOM 1914 N LEU 4 57 12.574 -5.627 -4.578 1.00 17.75 N +ATOM 1915 CA LEU 4 57 12.633 -7.068 -4.359 1.00 14.99 C +ATOM 1916 C LEU 4 57 13.429 -7.297 -3.068 1.00 16.93 C +ATOM 1917 O LEU 4 57 14.248 -6.460 -2.701 1.00 18.23 O +ATOM 1918 CB LEU 4 57 13.565 -7.729 -5.421 1.00 16.01 C +ATOM 1919 CG LEU 4 57 12.979 -7.850 -6.816 1.00 19.07 C +ATOM 1920 CD1 LEU 4 57 14.059 -8.094 -7.872 1.00 19.15 C +ATOM 1921 CD2 LEU 4 57 11.911 -8.939 -6.869 1.00 17.11 C +ATOM 1922 N ASN 4 58 13.229 -8.428 -2.405 1.00 13.96 N +ATOM 1923 CA ASN 4 58 13.995 -8.794 -1.232 1.00 11.71 C +ATOM 1924 C ASN 4 58 14.513 -10.148 -1.629 1.00 15.83 C +ATOM 1925 O ASN 4 58 14.139 -10.641 -2.693 1.00 15.67 O +ATOM 1926 CB ASN 4 58 13.251 -8.806 0.092 1.00 12.40 C +ATOM 1927 CG ASN 4 58 12.003 -9.626 0.020 1.00 16.51 C +ATOM 1928 OD1 ASN 4 58 11.874 -10.539 -0.808 1.00 17.53 O +ATOM 1929 ND2 ASN 4 58 11.056 -9.299 0.887 1.00 18.76 N +ATOM 1930 N ALA 4 59 15.361 -10.756 -0.855 1.00 13.89 N +ATOM 1931 CA ALA 4 59 15.878 -12.051 -1.270 1.00 17.02 C +ATOM 1932 C ALA 4 59 14.840 -13.178 -1.469 1.00 18.21 C +ATOM 1933 O ALA 4 59 14.964 -14.008 -2.371 1.00 18.21 O +ATOM 1934 CB ALA 4 59 17.006 -12.499 -0.359 1.00 18.57 C +ATOM 1935 N TYR 4 60 13.841 -13.205 -0.610 1.00 14.06 N +ATOM 1936 CA TYR 4 60 12.807 -14.204 -0.641 1.00 12.81 C +ATOM 1937 C TYR 4 60 11.909 -14.139 -1.892 1.00 13.19 C +ATOM 1938 O TYR 4 60 11.715 -15.138 -2.579 1.00 12.94 O +ATOM 1939 CB TYR 4 60 12.067 -14.183 0.671 1.00 16.47 C +ATOM 1940 CG TYR 4 60 11.120 -15.280 0.693 1.00 28.77 C +ATOM 1941 CD1 TYR 4 60 11.531 -16.544 1.071 1.00 34.74 C +ATOM 1942 CD2 TYR 4 60 9.825 -15.003 0.240 1.00 34.93 C +ATOM 1943 CE1 TYR 4 60 10.522 -17.490 1.044 1.00 40.81 C +ATOM 1944 CE2 TYR 4 60 8.801 -15.927 0.203 1.00 40.95 C +ATOM 1945 CZ TYR 4 60 9.222 -17.178 0.611 1.00 42.17 C +ATOM 1946 OH TYR 4 60 8.305 -18.173 0.586 1.00 48.97 O +ATOM 1947 N ASN 4 61 11.388 -12.940 -2.194 1.00 13.71 N +ATOM 1948 CA ASN 4 61 10.553 -12.674 -3.380 1.00 14.89 C +ATOM 1949 C ASN 4 61 11.356 -12.932 -4.641 1.00 15.13 C +ATOM 1950 O ASN 4 61 10.857 -13.480 -5.629 1.00 17.03 O +ATOM 1951 CB ASN 4 61 10.231 -11.180 -3.456 1.00 20.80 C +ATOM 1952 CG ASN 4 61 9.067 -10.900 -2.607 1.00 32.63 C +ATOM 1953 OD1 ASN 4 61 8.409 -11.856 -2.155 1.00 41.56 O +ATOM 1954 ND2 ASN 4 61 8.795 -9.622 -2.348 1.00 33.15 N +ATOM 1955 N ALA 4 62 12.627 -12.499 -4.629 1.00 15.24 N +ATOM 1956 CA ALA 4 62 13.469 -12.702 -5.809 1.00 16.22 C +ATOM 1957 C ALA 4 62 13.629 -14.197 -6.101 1.00 14.60 C +ATOM 1958 O ALA 4 62 13.540 -14.634 -7.254 1.00 14.32 O +ATOM 1959 CB ALA 4 62 14.830 -12.031 -5.669 1.00 17.24 C +ATOM 1960 N ALA 4 63 13.827 -14.992 -5.030 1.00 12.36 N +ATOM 1961 CA ALA 4 63 13.976 -16.432 -5.186 1.00 9.71 C +ATOM 1962 C ALA 4 63 12.707 -17.055 -5.711 1.00 15.08 C +ATOM 1963 O ALA 4 63 12.748 -17.868 -6.619 1.00 16.43 O +ATOM 1964 CB ALA 4 63 14.457 -17.132 -3.928 1.00 12.14 C +ATOM 1965 N LEU 4 64 11.579 -16.676 -5.160 1.00 12.44 N +ATOM 1966 CA LEU 4 64 10.304 -17.201 -5.589 1.00 11.77 C +ATOM 1967 C LEU 4 64 10.001 -16.933 -7.061 1.00 13.53 C +ATOM 1968 O LEU 4 64 9.519 -17.793 -7.784 1.00 16.64 O +ATOM 1969 CB LEU 4 64 9.260 -16.423 -4.806 1.00 18.69 C +ATOM 1970 CG LEU 4 64 8.243 -17.269 -4.119 1.00 29.14 C +ATOM 1971 CD1 LEU 4 64 8.963 -18.508 -3.649 1.00 33.60 C +ATOM 1972 CD2 LEU 4 64 7.723 -16.515 -2.899 1.00 31.54 C +ATOM 1973 N LEU 4 65 10.247 -15.707 -7.490 1.00 13.83 N +ATOM 1974 CA LEU 4 65 9.985 -15.302 -8.857 1.00 12.84 C +ATOM 1975 C LEU 4 65 10.904 -16.016 -9.814 1.00 17.47 C +ATOM 1976 O LEU 4 65 10.524 -16.371 -10.930 1.00 19.00 O +ATOM 1977 CB LEU 4 65 10.106 -13.753 -9.012 1.00 12.65 C +ATOM 1978 CG LEU 4 65 8.902 -12.929 -8.489 1.00 14.80 C +ATOM 1979 CD1 LEU 4 65 9.327 -11.494 -8.156 1.00 14.98 C +ATOM 1980 CD2 LEU 4 65 7.799 -12.898 -9.541 1.00 13.38 C +ATOM 1981 N ALA 4 66 12.133 -16.213 -9.371 1.00 15.01 N +ATOM 1982 CA ALA 4 66 13.077 -16.890 -10.216 1.00 13.16 C +ATOM 1983 C ALA 4 66 12.556 -18.251 -10.525 1.00 19.14 C +ATOM 1984 O ALA 4 66 12.586 -18.712 -11.659 1.00 19.95 O +ATOM 1985 CB ALA 4 66 14.437 -16.987 -9.555 1.00 15.07 C +ATOM 1986 N LYS 4 67 12.062 -18.896 -9.489 1.00 19.93 N +ATOM 1987 CA LYS 4 67 11.516 -20.225 -9.627 1.00 17.55 C +ATOM 1988 C LYS 4 67 10.283 -20.255 -10.537 1.00 18.16 C +ATOM 1989 O LYS 4 67 10.148 -21.115 -11.400 1.00 21.64 O +ATOM 1990 CB LYS 4 67 11.234 -20.878 -8.260 1.00 19.66 C +ATOM 1991 CG LYS 4 67 12.526 -21.372 -7.570 1.00 26.06 C +ATOM 1992 CD LYS 4 67 12.407 -21.770 -6.090 1.00 34.03 C +ATOM 1993 CE LYS 4 67 13.739 -22.165 -5.426 1.00 39.88 C +ATOM 1994 NZ LYS 4 67 13.692 -22.120 -3.951 1.00 43.22 N +ATOM 1995 N ILE 4 68 9.380 -19.322 -10.331 1.00 15.66 N +ATOM 1996 CA ILE 4 68 8.168 -19.251 -11.122 1.00 21.45 C +ATOM 1997 C ILE 4 68 8.491 -19.021 -12.608 1.00 20.15 C +ATOM 1998 O ILE 4 68 7.870 -19.594 -13.506 1.00 22.47 O +ATOM 1999 CB ILE 4 68 7.252 -18.122 -10.549 1.00 23.99 C +ATOM 2000 CG1 ILE 4 68 6.691 -18.433 -9.160 1.00 19.17 C +ATOM 2001 CG2 ILE 4 68 6.121 -17.748 -11.492 1.00 26.93 C +ATOM 2002 CD1 ILE 4 68 5.772 -17.319 -8.637 1.00 18.21 C +ATOM 2003 N LEU 4 69 9.462 -18.170 -12.867 1.00 18.58 N +ATOM 2004 CA LEU 4 69 9.830 -17.859 -14.241 1.00 22.23 C +ATOM 2005 C LEU 4 69 10.870 -18.779 -14.815 1.00 23.93 C +ATOM 2006 O LEU 4 69 11.289 -18.636 -15.971 1.00 24.88 O +ATOM 2007 CB LEU 4 69 10.400 -16.449 -14.291 1.00 19.71 C +ATOM 2008 CG LEU 4 69 9.363 -15.434 -13.885 1.00 20.61 C +ATOM 2009 CD1 LEU 4 69 10.032 -14.095 -13.622 1.00 17.29 C +ATOM 2010 CD2 LEU 4 69 8.331 -15.297 -14.996 1.00 21.12 C +ATOM 2011 N LYS 4 70 11.303 -19.707 -13.987 1.00 20.06 N +ATOM 2012 CA LYS 4 70 12.329 -20.630 -14.371 1.00 22.41 C +ATOM 2013 C LYS 4 70 13.615 -19.993 -14.903 1.00 22.26 C +ATOM 2014 O LYS 4 70 14.072 -20.324 -15.998 1.00 23.88 O +ATOM 2015 CB LYS 4 70 11.920 -21.809 -15.216 1.00 28.95 C +ATOM 2016 CG LYS 4 70 10.565 -22.379 -14.873 1.00 35.39 C +ATOM 2017 CD LYS 4 70 10.073 -23.293 -15.980 1.00 41.27 C +ATOM 2018 CE LYS 4 70 8.868 -24.138 -15.607 1.00 46.46 C +ATOM 2019 NZ LYS 4 70 8.944 -24.688 -14.247 1.00 49.17 N +ATOM 2020 N VAL 4 71 14.217 -19.107 -14.122 1.00 16.86 N +ATOM 2021 CA VAL 4 71 15.498 -18.502 -14.484 1.00 20.06 C +ATOM 2022 C VAL 4 71 16.317 -18.525 -13.202 1.00 20.33 C +ATOM 2023 O VAL 4 71 15.832 -19.003 -12.187 1.00 24.16 O +ATOM 2024 CB VAL 4 71 15.409 -17.076 -14.948 1.00 23.40 C +ATOM 2025 CG1 VAL 4 71 14.714 -17.003 -16.294 1.00 23.65 C +ATOM 2026 CG2 VAL 4 71 14.641 -16.277 -13.907 1.00 25.62 C +ATOM 2027 N SER 4 72 17.515 -18.018 -13.175 1.00 17.11 N +ATOM 2028 CA SER 4 72 18.158 -18.024 -11.897 1.00 18.31 C +ATOM 2029 C SER 4 72 18.019 -16.587 -11.529 1.00 20.43 C +ATOM 2030 O SER 4 72 17.885 -15.765 -12.432 1.00 19.34 O +ATOM 2031 CB SER 4 72 19.621 -18.359 -11.950 1.00 20.74 C +ATOM 2032 OG SER 4 72 20.285 -17.366 -12.697 1.00 29.00 O +ATOM 2033 N VAL 4 73 18.067 -16.273 -10.233 1.00 20.37 N +ATOM 2034 CA VAL 4 73 17.963 -14.909 -9.730 1.00 17.54 C +ATOM 2035 C VAL 4 73 18.980 -13.990 -10.414 1.00 20.26 C +ATOM 2036 O VAL 4 73 18.677 -12.828 -10.707 1.00 18.16 O +ATOM 2037 CB VAL 4 73 18.226 -14.864 -8.203 1.00 15.45 C +ATOM 2038 CG1 VAL 4 73 18.375 -13.423 -7.724 1.00 13.10 C +ATOM 2039 CG2 VAL 4 73 17.118 -15.563 -7.423 1.00 14.31 C +ATOM 2040 N GLU 4 74 20.212 -14.485 -10.661 1.00 21.07 N +ATOM 2041 CA GLU 4 74 21.205 -13.610 -11.287 1.00 21.30 C +ATOM 2042 C GLU 4 74 20.885 -13.129 -12.686 1.00 19.25 C +ATOM 2043 O GLU 4 74 21.525 -12.209 -13.178 1.00 22.67 O +ATOM 2044 CB GLU 4 74 22.645 -14.040 -11.171 1.00 25.76 C +ATOM 2045 CG GLU 4 74 22.823 -15.403 -11.796 1.00 31.58 C +ATOM 2046 CD GLU 4 74 22.619 -16.485 -10.785 1.00 37.97 C +ATOM 2047 OE1 GLU 4 74 21.805 -16.154 -9.808 1.00 38.09 O +ATOM 2048 OE2 GLU 4 74 23.175 -17.559 -10.867 1.00 42.57 O +ATOM 2049 N GLU 4 75 19.909 -13.715 -13.340 1.00 22.17 N +ATOM 2050 CA GLU 4 75 19.582 -13.218 -14.652 1.00 23.73 C +ATOM 2051 C GLU 4 75 18.862 -11.893 -14.541 1.00 24.85 C +ATOM 2052 O GLU 4 75 18.774 -11.165 -15.518 1.00 26.54 O +ATOM 2053 CB GLU 4 75 18.754 -14.170 -15.409 1.00 22.06 C +ATOM 2054 CG GLU 4 75 19.631 -15.343 -15.697 1.00 33.03 C +ATOM 2055 CD GLU 4 75 18.848 -16.334 -16.415 1.00 43.45 C +ATOM 2056 OE1 GLU 4 75 18.284 -16.063 -17.454 1.00 51.18 O +ATOM 2057 OE2 GLU 4 75 18.809 -17.512 -15.826 1.00 49.20 O +ATOM 2058 N PHE 4 76 18.344 -11.559 -13.343 1.00 21.00 N +ATOM 2059 CA PHE 4 76 17.672 -10.273 -13.163 1.00 19.52 C +ATOM 2060 C PHE 4 76 18.333 -9.450 -12.093 1.00 22.87 C +ATOM 2061 O PHE 4 76 18.338 -8.230 -12.163 1.00 25.90 O +ATOM 2062 CB PHE 4 76 16.143 -10.271 -13.003 1.00 18.54 C +ATOM 2063 CG PHE 4 76 15.604 -11.157 -11.912 1.00 16.07 C +ATOM 2064 CD1 PHE 4 76 15.309 -12.493 -12.167 1.00 15.61 C +ATOM 2065 CD2 PHE 4 76 15.356 -10.690 -10.631 1.00 14.86 C +ATOM 2066 CE1 PHE 4 76 14.798 -13.368 -11.205 1.00 14.11 C +ATOM 2067 CE2 PHE 4 76 14.838 -11.555 -9.654 1.00 13.42 C +ATOM 2068 CZ PHE 4 76 14.557 -12.888 -9.926 1.00 11.50 C +ATOM 2069 N SER 4 77 18.899 -10.103 -11.100 1.00 21.28 N +ATOM 2070 CA SER 4 77 19.531 -9.349 -10.062 1.00 15.12 C +ATOM 2071 C SER 4 77 20.751 -9.998 -9.528 1.00 20.63 C +ATOM 2072 O SER 4 77 20.718 -10.763 -8.574 1.00 19.67 O +ATOM 2073 CB SER 4 77 18.605 -9.106 -8.901 1.00 12.15 C +ATOM 2074 OG SER 4 77 19.309 -8.475 -7.861 1.00 15.99 O +ATOM 2075 N PRO 4 78 21.827 -9.681 -10.111 1.00 23.20 N +ATOM 2076 CA PRO 4 78 23.073 -10.229 -9.656 1.00 22.80 C +ATOM 2077 C PRO 4 78 23.392 -9.852 -8.236 1.00 21.52 C +ATOM 2078 O PRO 4 78 23.977 -10.629 -7.495 1.00 21.62 O +ATOM 2079 CB PRO 4 78 24.126 -9.606 -10.536 1.00 22.29 C +ATOM 2080 CG PRO 4 78 23.397 -9.109 -11.784 1.00 22.54 C +ATOM 2081 CD PRO 4 78 21.905 -9.190 -11.501 1.00 23.81 C +ATOM 2082 N SER 4 79 23.035 -8.663 -7.840 1.00 18.99 N +ATOM 2083 CA SER 4 79 23.337 -8.273 -6.481 1.00 18.22 C +ATOM 2084 C SER 4 79 22.567 -9.092 -5.418 1.00 17.57 C +ATOM 2085 O SER 4 79 23.127 -9.472 -4.387 1.00 18.49 O +ATOM 2086 CB SER 4 79 23.143 -6.795 -6.288 1.00 21.31 C +ATOM 2087 OG SER 4 79 21.795 -6.471 -6.554 1.00 27.67 O +ATOM 2088 N ILE 4 80 21.280 -9.364 -5.653 1.00 16.18 N +ATOM 2089 CA ILE 4 80 20.527 -10.159 -4.689 1.00 12.83 C +ATOM 2090 C ILE 4 80 21.095 -11.615 -4.708 1.00 16.07 C +ATOM 2091 O ILE 4 80 21.195 -12.282 -3.674 1.00 15.84 O +ATOM 2092 CB ILE 4 80 19.009 -10.104 -4.954 1.00 13.10 C +ATOM 2093 CG1 ILE 4 80 18.466 -8.763 -4.494 1.00 15.57 C +ATOM 2094 CG2 ILE 4 80 18.284 -11.217 -4.209 1.00 14.64 C +ATOM 2095 CD1 ILE 4 80 16.962 -8.630 -4.693 1.00 23.16 C +ATOM 2096 N ALA 4 81 21.456 -12.098 -5.922 1.00 12.13 N +ATOM 2097 CA ALA 4 81 22.028 -13.439 -6.072 1.00 12.31 C +ATOM 2098 C ALA 4 81 23.255 -13.564 -5.177 1.00 15.42 C +ATOM 2099 O ALA 4 81 23.488 -14.568 -4.519 1.00 13.03 O +ATOM 2100 CB ALA 4 81 22.384 -13.723 -7.532 1.00 13.59 C +ATOM 2101 N ARG 4 82 24.036 -12.517 -5.146 1.00 21.14 N +ATOM 2102 CA ARG 4 82 25.230 -12.522 -4.340 1.00 20.16 C +ATOM 2103 C ARG 4 82 24.950 -12.428 -2.868 1.00 16.07 C +ATOM 2104 O ARG 4 82 25.638 -13.044 -2.066 1.00 16.99 O +ATOM 2105 CB ARG 4 82 26.316 -11.581 -4.895 1.00 22.34 C +ATOM 2106 CG ARG 4 82 27.239 -10.914 -3.874 1.00 33.04 C +ATOM 2107 CD ARG 4 82 28.390 -10.091 -4.512 1.00 40.93 C +ATOM 2108 NE ARG 4 82 29.661 -10.174 -3.728 1.00 47.08 N +ATOM 2109 CZ ARG 4 82 30.790 -10.922 -3.978 1.00 50.75 C +ATOM 2110 NH1 ARG 4 82 30.855 -11.706 -5.050 1.00 50.78 N +ATOM 2111 NH2 ARG 4 82 31.845 -10.878 -3.161 1.00 49.30 N +ATOM 2112 N GLU 4 83 23.932 -11.688 -2.493 1.00 10.54 N +ATOM 2113 CA GLU 4 83 23.604 -11.598 -1.086 1.00 16.03 C +ATOM 2114 C GLU 4 83 23.113 -12.986 -0.609 1.00 16.17 C +ATOM 2115 O GLU 4 83 23.411 -13.428 0.505 1.00 16.14 O +ATOM 2116 CB GLU 4 83 22.527 -10.544 -0.934 1.00 15.99 C +ATOM 2117 CG GLU 4 83 21.994 -10.384 0.477 1.00 25.59 C +ATOM 2118 CD GLU 4 83 20.572 -9.918 0.403 1.00 39.06 C +ATOM 2119 OE1 GLU 4 83 20.029 -9.659 -0.661 1.00 43.48 O +ATOM 2120 OE2 GLU 4 83 19.989 -9.856 1.581 1.00 44.97 O +ATOM 2121 N ILE 4 84 22.351 -13.674 -1.505 1.00 14.55 N +ATOM 2122 CA ILE 4 84 21.828 -15.019 -1.238 1.00 13.72 C +ATOM 2123 C ILE 4 84 23.007 -15.993 -1.106 1.00 17.99 C +ATOM 2124 O ILE 4 84 23.022 -16.855 -0.228 1.00 16.20 O +ATOM 2125 CB ILE 4 84 20.831 -15.511 -2.268 1.00 13.30 C +ATOM 2126 CG1 ILE 4 84 19.504 -14.824 -2.065 1.00 11.73 C +ATOM 2127 CG2 ILE 4 84 20.650 -17.016 -2.124 1.00 16.05 C +ATOM 2128 CD1 ILE 4 84 18.599 -14.994 -3.270 1.00 10.83 C +ATOM 2129 N TYR 4 85 24.022 -15.829 -1.971 1.00 15.20 N +ATOM 2130 CA TYR 4 85 25.194 -16.675 -1.899 1.00 10.90 C +ATOM 2131 C TYR 4 85 25.968 -16.420 -0.587 1.00 12.46 C +ATOM 2132 O TYR 4 85 26.432 -17.340 0.067 1.00 19.67 O +ATOM 2133 CB TYR 4 85 26.105 -16.631 -3.183 1.00 23.26 C +ATOM 2134 CG TYR 4 85 27.416 -17.304 -2.952 1.00 35.20 C +ATOM 2135 CD1 TYR 4 85 27.443 -18.699 -2.845 1.00 40.74 C +ATOM 2136 CD2 TYR 4 85 28.581 -16.549 -2.800 1.00 42.41 C +ATOM 2137 CE1 TYR 4 85 28.604 -19.403 -2.403 1.00 43.21 C +ATOM 2138 CE2 TYR 4 85 29.738 -17.212 -2.545 1.00 45.15 C +ATOM 2139 CZ TYR 4 85 29.731 -18.607 -2.269 1.00 51.82 C +ATOM 2140 OH TYR 4 85 30.907 -19.230 -2.137 1.00 52.68 O +ATOM 2141 N GLU 4 86 26.099 -15.195 -0.180 1.00 12.59 N +ATOM 2142 CA GLU 4 86 26.820 -14.964 1.043 1.00 15.22 C +ATOM 2143 C GLU 4 86 26.114 -15.494 2.279 1.00 17.20 C +ATOM 2144 O GLU 4 86 26.767 -15.822 3.271 1.00 17.88 O +ATOM 2145 CB GLU 4 86 27.055 -13.485 1.232 1.00 16.96 C +ATOM 2146 CG GLU 4 86 28.090 -12.878 0.271 1.00 23.56 C +ATOM 2147 CD GLU 4 86 28.062 -11.358 0.330 1.00 33.24 C +ATOM 2148 OE1 GLU 4 86 27.358 -10.740 1.106 1.00 41.34 O +ATOM 2149 OE2 GLU 4 86 28.865 -10.776 -0.534 1.00 32.39 O +ATOM 2150 N MET 4 87 24.762 -15.551 2.245 1.00 16.57 N +ATOM 2151 CA MET 4 87 23.982 -16.058 3.391 1.00 15.21 C +ATOM 2152 C MET 4 87 24.210 -17.575 3.454 1.00 12.90 C +ATOM 2153 O MET 4 87 24.361 -18.179 4.515 1.00 11.93 O +ATOM 2154 CB MET 4 87 22.450 -15.737 3.293 1.00 15.00 C +ATOM 2155 CG MET 4 87 22.072 -14.295 3.647 1.00 12.93 C +ATOM 2156 SD MET 4 87 20.284 -13.979 3.621 1.00 19.62 S +ATOM 2157 CE MET 4 87 19.890 -14.465 1.922 1.00 19.24 C +ATOM 2158 N TYR 4 88 24.292 -18.182 2.268 1.00 11.27 N +ATOM 2159 CA TYR 4 88 24.534 -19.611 2.087 1.00 11.84 C +ATOM 2160 C TYR 4 88 25.904 -20.028 2.655 1.00 12.00 C +ATOM 2161 O TYR 4 88 26.091 -21.123 3.181 1.00 13.62 O +ATOM 2162 CB TYR 4 88 24.545 -19.869 0.608 1.00 17.61 C +ATOM 2163 CG TYR 4 88 24.559 -21.301 0.329 1.00 23.33 C +ATOM 2164 CD1 TYR 4 88 23.496 -22.060 0.791 1.00 29.39 C +ATOM 2165 CD2 TYR 4 88 25.615 -21.890 -0.384 1.00 21.80 C +ATOM 2166 CE1 TYR 4 88 23.451 -23.425 0.576 1.00 32.87 C +ATOM 2167 CE2 TYR 4 88 25.584 -23.262 -0.618 1.00 26.25 C +ATOM 2168 CZ TYR 4 88 24.492 -23.995 -0.159 1.00 32.93 C +ATOM 2169 OH TYR 4 88 24.442 -25.327 -0.374 1.00 37.39 O +ATOM 2170 N GLU 4 89 26.865 -19.144 2.548 1.00 11.42 N +ATOM 2171 CA GLU 4 89 28.147 -19.473 3.089 1.00 14.62 C +ATOM 2172 C GLU 4 89 28.032 -19.704 4.614 1.00 17.03 C +ATOM 2173 O GLU 4 89 28.887 -20.373 5.179 1.00 22.73 O +ATOM 2174 CB GLU 4 89 29.188 -18.345 2.897 1.00 20.59 C +ATOM 2175 CG GLU 4 89 29.736 -18.081 1.479 1.00 31.94 C +ATOM 2176 CD GLU 4 89 30.417 -16.717 1.402 1.00 42.42 C +ATOM 2177 OE1 GLU 4 89 29.930 -15.854 2.265 1.00 47.26 O +ATOM 2178 OE2 GLU 4 89 31.326 -16.455 0.633 1.00 47.28 O +ATOM 2179 N ALA 4 90 27.000 -19.140 5.295 1.00 11.95 N +ATOM 2180 CA ALA 4 90 26.844 -19.309 6.752 1.00 12.90 C +ATOM 2181 C ALA 4 90 26.131 -20.598 7.138 1.00 12.89 C +ATOM 2182 O ALA 4 90 26.059 -20.932 8.320 1.00 15.01 O +ATOM 2183 CB ALA 4 90 26.166 -18.108 7.390 1.00 12.13 C +ATOM 2184 N VAL 4 91 25.590 -21.326 6.140 1.00 13.99 N +ATOM 2185 CA VAL 4 91 24.907 -22.593 6.423 1.00 16.15 C +ATOM 2186 C VAL 4 91 25.812 -23.674 6.053 1.00 28.43 C +ATOM 2187 O VAL 4 91 26.012 -24.602 6.815 1.00 31.87 O +ATOM 2188 CB VAL 4 91 23.546 -22.844 5.801 1.00 16.76 C +ATOM 2189 CG1 VAL 4 91 22.636 -21.656 6.031 1.00 16.35 C +ATOM 2190 CG2 VAL 4 91 23.676 -23.144 4.316 1.00 18.98 C +ATOM 2191 N SER 4 92 26.404 -23.553 4.876 1.00 39.55 N +ATOM 2192 CA SER 4 92 27.345 -24.565 4.447 1.00 48.85 C +ATOM 2193 C SER 4 92 28.631 -24.551 5.327 1.00 64.69 C +ATOM 2194 O SER 4 92 28.514 -24.485 6.607 1.00 61.34 O +ATOM 2195 CB SER 4 92 27.649 -24.548 2.924 1.00 41.93 C +ATOM 2196 OG SER 4 92 28.267 -23.331 2.542 1.00 37.12 O +ATOM 2197 OXT SER 4 92 29.701 -24.563 4.687 1.00 60.36 O +TER 2198 SER 4 92 +HETATM 2199 O HOH 1 21 2.661 -0.137 -3.950 1.00 33.54 O +HETATM 2200 O HOH 1 22 7.790 0.617 -0.133 1.00 24.66 O +HETATM 2201 O HOH 1 23 9.801 2.053 1.386 1.00 21.79 O +HETATM 2202 O HOH 1 24 13.058 0.176 -0.706 1.00 47.44 O +HETATM 2203 O HOH 1 25 0.947 -4.977 5.184 1.00 34.72 O +HETATM 2204 O HOH 1 26 3.655 -5.342 4.886 1.00 37.23 O +HETATM 2205 O HOH 1 27 6.973 -7.022 -2.102 1.00 34.39 O +HETATM 2206 O HOH 1 28 13.721 -4.794 0.428 1.00 31.37 O +HETATM 2207 O HOH 1 29 9.519 -4.145 -0.456 1.00 36.77 O +HETATM 2208 O HOH 1 30 14.703 -4.294 23.761 1.00 28.73 O +HETATM 2209 O HOH 1 31 20.343 -7.416 26.211 1.00 20.02 O +HETATM 2210 O HOH 1 32 10.944 6.235 23.653 1.00 37.32 O +HETATM 2211 O HOH 1 33 -7.879 3.968 -7.223 1.00 34.75 O +HETATM 2212 O HOH 1 34 -6.864 5.527 -9.622 1.00 39.73 O +HETATM 2213 O HOH 1 35 -5.240 4.436 -11.206 1.00 23.76 O +HETATM 2214 O HOH 1 36 8.423 -10.421 1.631 1.00 25.93 O +HETATM 2215 O HOH 1 37 27.778 -4.942 25.658 1.00 19.82 O +HETATM 2216 O HOH 1 38 20.460 -5.280 33.446 1.00 33.11 O +HETATM 2217 O HOH 1 39 25.375 -7.001 33.602 1.00 32.90 O +HETATM 2218 O HOH 1 40 -3.567 3.423 -14.881 1.00 35.32 O +HETATM 2219 O HOH 1 41 -5.308 -7.286 -4.145 1.00 34.36 O +HETATM 2220 O HOH 1 42 -2.468 -6.446 -4.077 1.00 19.13 O +HETATM 2221 O HOH 1 43 -7.387 -5.030 -7.681 1.00 35.96 O +HETATM 2222 O HOH 1 44 27.920 -7.932 33.477 1.00 45.24 O +HETATM 2223 O HOH 1 45 22.085 -7.603 34.187 1.00 46.64 O +HETATM 2224 O HOH 1 46 -11.248 -0.309 -13.970 1.00 39.91 O +HETATM 2225 O HOH 1 47 -9.921 -8.476 -8.051 1.00 40.65 O +HETATM 2226 O HOH 1 48 -10.464 -7.102 -5.276 1.00 29.19 O +HETATM 2227 O HOH 1 49 5.152 6.087 11.514 1.00 46.22 O +HETATM 2228 O HOH 1 50 32.515 -4.453 36.034 1.00 40.90 O +HETATM 2229 O HOH 1 51 -13.284 0.939 -10.682 1.00 34.32 O +HETATM 2230 O HOH 1 52 -16.061 -0.177 -4.631 1.00 48.21 O +HETATM 2231 O HOH 1 53 5.356 -0.210 26.218 1.00 45.40 O +HETATM 2232 O HOH 1 54 -4.034 -10.292 -1.477 1.00 47.14 O +HETATM 2233 O HOH 1 55 -13.518 4.619 -3.913 1.00 42.42 O +HETATM 2234 O HOH 1 56 -1.945 2.822 -17.176 1.00 41.91 O +HETATM 2235 O HOH 2 41 0.989 -1.122 -6.070 1.00 36.74 O +HETATM 2236 O HOH 2 42 -8.162 -4.792 -12.098 1.00 38.84 O +HETATM 2237 O HOH 2 43 13.540 -3.735 21.169 1.00 34.94 O +HETATM 2238 O HOH 2 44 17.201 -2.208 32.915 1.00 26.34 O +HETATM 2239 O HOH 2 45 17.562 -4.674 34.229 1.00 30.57 O +HETATM 2240 O HOH 2 46 15.262 1.416 31.720 1.00 29.45 O +HETATM 2241 O HOH 2 47 13.729 2.062 14.593 1.00 43.25 O +HETATM 2242 O HOH 2 48 -1.917 -1.942 5.604 1.00 35.71 O +HETATM 2243 O HOH 2 49 18.663 -7.014 7.721 1.00 42.98 O +HETATM 2244 O HOH 2 50 19.588 -0.493 18.624 1.00 31.67 O +HETATM 2245 O HOH 2 51 1.234 5.295 -4.640 1.00 40.81 O +HETATM 2246 O HOH 2 52 -4.791 -7.335 -22.721 1.00 34.47 O +HETATM 2247 O HOH 2 53 21.315 0.813 24.450 1.00 28.11 O +HETATM 2248 O HOH 2 54 19.979 1.427 19.723 1.00 32.09 O +HETATM 2249 O HOH 2 55 -2.278 -0.416 -18.500 1.00 36.28 O +HETATM 2250 O HOH 2 56 2.684 5.723 1.203 1.00 28.36 O +HETATM 2251 O HOH 2 57 6.302 -9.137 17.796 1.00 25.08 O +HETATM 2252 O HOH 2 58 12.374 0.880 41.020 1.00 33.49 O +HETATM 2253 O HOH 2 59 -2.868 -9.885 -14.867 1.00 24.21 O +HETATM 2254 O HOH 2 60 7.489 -10.894 13.511 1.00 42.65 O +HETATM 2255 O HOH 2 61 4.497 -6.793 17.696 1.00 33.48 O +HETATM 2256 O HOH 2 62 8.839 -7.880 18.031 1.00 29.81 O +HETATM 2257 O HOH 2 63 13.511 3.827 31.303 1.00 43.16 O +HETATM 2258 O HOH 2 64 23.140 4.297 31.913 1.00 39.65 O +HETATM 2259 O HOH 2 65 22.780 1.908 14.986 1.00 40.29 O +HETATM 2260 O HOH 2 66 13.905 4.835 15.462 1.00 49.31 O +HETATM 2261 O HOH 2 67 15.696 -6.760 9.208 1.00 49.21 O +HETATM 2262 O HOH 3 93 7.748 -20.287 14.112 1.00 31.92 O +HETATM 2263 O HOH 3 94 6.532 -22.787 17.377 1.00 22.99 O +HETATM 2264 O HOH 3 95 17.702 -6.915 25.773 1.00 20.59 O +HETATM 2265 O HOH 3 96 8.041 -9.972 21.469 1.00 26.63 O +HETATM 2266 O HOH 3 97 17.472 -4.515 24.247 1.00 18.59 O +HETATM 2267 O HOH 3 98 8.455 -12.927 22.498 1.00 21.98 O +HETATM 2268 O HOH 3 99 13.985 -15.661 16.965 1.00 23.68 O +HETATM 2269 O HOH 3 100 15.089 -13.777 18.567 1.00 14.57 O +HETATM 2270 O HOH 3 101 13.874 -17.351 14.737 1.00 18.96 O +HETATM 2271 O HOH 3 102 12.628 -16.070 13.031 1.00 28.31 O +HETATM 2272 O HOH 3 103 14.087 -16.674 23.918 1.00 21.09 O +HETATM 2273 O HOH 3 104 16.692 -16.105 24.853 1.00 17.01 O +HETATM 2274 O HOH 3 105 16.455 -6.157 16.935 1.00 18.64 O +HETATM 2275 O HOH 3 106 31.747 -23.508 17.624 1.00 34.83 O +HETATM 2276 O HOH 3 107 16.537 -11.613 5.481 1.00 34.45 O +HETATM 2277 O HOH 3 108 11.864 -23.236 6.669 1.00 45.55 O +HETATM 2278 O HOH 3 109 26.416 0.225 14.480 1.00 37.07 O +HETATM 2279 O HOH 3 110 21.525 0.376 22.019 1.00 33.03 O +HETATM 2280 O HOH 3 111 34.894 -10.416 25.777 1.00 38.05 O +HETATM 2281 O HOH 3 112 26.493 -12.092 5.167 1.00 38.83 O +HETATM 2282 O HOH 3 113 31.834 -9.152 27.216 1.00 33.01 O +HETATM 2283 O HOH 3 114 29.794 -19.437 9.537 1.00 36.05 O +HETATM 2284 O HOH 3 115 34.111 -12.681 15.285 1.00 42.31 O +HETATM 2285 O HOH 3 116 12.001 -20.207 13.453 1.00 39.33 O +HETATM 2286 O HOH 3 117 14.265 -13.944 6.170 1.00 34.80 O +HETATM 2287 O HOH 3 118 6.485 -14.496 14.910 1.00 43.34 O +HETATM 2288 O HOH 3 119 15.973 -9.331 12.829 1.00 29.45 O +HETATM 2289 O HOH 3 120 24.458 -11.512 27.323 1.00 25.97 O +HETATM 2290 O HOH 3 121 32.597 -17.554 27.293 1.00 33.90 O +HETATM 2291 O HOH 3 122 16.050 -23.976 22.944 1.00 29.15 O +HETATM 2292 O HOH 3 123 34.842 -18.373 25.366 1.00 25.45 O +HETATM 2293 O HOH 3 124 30.581 -24.866 14.823 1.00 43.34 O +HETATM 2294 O HOH 3 125 18.908 -23.410 24.299 1.00 30.20 O +HETATM 2295 O HOH 3 126 7.105 -23.511 14.309 1.00 40.07 O +HETATM 2296 O HOH 3 127 4.138 -21.045 19.001 1.00 49.88 O +HETATM 2297 O HOH 3 128 20.021 -27.864 10.340 1.00 40.69 O +HETATM 2298 O HOH 3 129 18.135 -27.414 8.620 1.00 43.21 O +HETATM 2299 O HOH 3 130 14.379 -23.450 14.015 1.00 13.21 O +HETATM 2300 O HOH 3 131 4.074 -17.363 22.477 1.00 47.40 O +HETATM 2301 O HOH 3 132 33.776 -11.096 12.787 1.00 46.83 O +HETATM 2302 O HOH 3 133 35.490 -21.188 17.072 1.00 44.21 O +HETATM 2303 O HOH 3 134 12.960 -17.797 26.377 1.00 45.92 O +HETATM 2304 O HOH 3 135 19.985 -19.469 26.543 1.00 23.58 O +HETATM 2305 O HOH 3 136 23.216 -23.521 21.912 1.00 30.82 O +HETATM 2306 O HOH 3 137 21.348 -24.899 23.734 1.00 40.27 O +HETATM 2307 O HOH 3 138 19.161 -22.275 -10.582 1.00 36.81 O +HETATM 2308 O HOH 3 139 22.007 -18.558 28.056 1.00 40.56 O +HETATM 2309 O HOH 3 140 23.463 -25.126 19.754 1.00 43.13 O +HETATM 2310 O HOH 4 93 9.331 1.527 -2.437 1.00 27.97 O +HETATM 2311 O HOH 4 94 11.331 -4.328 -7.854 1.00 16.93 O +HETATM 2312 O HOH 4 95 13.791 -4.147 -7.418 1.00 17.36 O +HETATM 2313 O HOH 4 96 10.420 -0.982 -1.096 1.00 30.27 O +HETATM 2314 O HOH 4 97 10.950 3.896 -7.002 1.00 33.17 O +HETATM 2315 O HOH 4 98 5.020 -5.541 -3.800 1.00 17.88 O +HETATM 2316 O HOH 4 99 9.475 -7.059 -1.601 1.00 28.61 O +HETATM 2317 O HOH 4 100 -4.482 -6.022 -7.041 1.00 35.66 O +HETATM 2318 O HOH 4 101 5.836 -21.460 -13.717 1.00 39.24 O +HETATM 2319 O HOH 4 102 5.636 -13.878 -24.205 1.00 33.81 O +HETATM 2320 O HOH 4 103 13.750 -11.731 2.314 1.00 33.38 O +HETATM 2321 O HOH 4 104 21.676 -6.406 -9.184 1.00 19.48 O +HETATM 2322 O HOH 4 105 16.907 -9.300 0.763 1.00 36.48 O +HETATM 2323 O HOH 4 106 20.603 5.262 -7.145 1.00 28.32 O +HETATM 2324 O HOH 4 107 10.185 -1.919 -14.382 1.00 28.03 O +HETATM 2325 O HOH 4 108 16.277 -5.183 -6.185 1.00 21.50 O +HETATM 2326 O HOH 4 109 25.981 -12.230 -8.575 1.00 36.13 O +HETATM 2327 O HOH 4 110 -6.270 -6.183 -10.572 1.00 38.17 O +HETATM 2328 O HOH 4 111 -5.541 -10.167 -15.557 1.00 39.78 O +HETATM 2329 O HOH 4 112 15.110 0.891 -1.349 1.00 43.51 O +HETATM 2330 O HOH 4 113 16.454 -5.028 -3.769 1.00 24.19 O +HETATM 2331 O HOH 4 114 15.533 -21.448 -10.682 1.00 34.23 O +HETATM 2332 O HOH 4 115 12.524 -0.583 -13.471 1.00 37.19 O +HETATM 2333 O HOH 4 116 6.803 -16.915 -23.957 1.00 50.07 O +HETATM 2334 O HOH 4 117 -3.687 -14.288 -4.506 1.00 41.63 O +HETATM 2335 O HOH 4 118 16.965 -0.674 -23.448 1.00 40.63 O +HETATM 2336 O HOH 4 119 25.906 -7.964 -3.093 1.00 43.45 O +HETATM 2337 O HOH 4 120 12.158 -19.490 -1.828 1.00 44.98 O +HETATM 2338 O HOH 4 121 4.224 -6.661 -16.861 1.00 49.49 O +MASTER 337 0 0 10 0 0 0 6 2334 4 0 20 +END diff --git a/examples/Protein_DNA/Atomic.a.pdb b/examples/Protein_DNA/Atomic.a.pdb new file mode 100644 index 0000000..387d7c1 --- /dev/null +++ b/examples/Protein_DNA/Atomic.a.pdb @@ -0,0 +1,23 @@ +REMARK 3DNA by Dr. Xiang-Jun Lu (http://x3dna.org/) +ATOM 1 P A A 1 -0.299 9.399 -1.529 +ATOM 2 O1P A A 1 -0.377 10.734 -2.162 +ATOM 3 O2P A A 1 0.714 9.245 -0.460 +ATOM 4 O5' A A 1 -1.738 8.985 -0.968 +ATOM 5 C5' A A 1 -2.674 8.343 -1.855 +ATOM 6 C4' A A 1 -3.346 7.182 -1.148 +ATOM 7 O4' A A 1 -2.596 5.941 -1.284 +ATOM 8 C3' A A 1 -3.530 7.338 0.361 +ATOM 9 O3' A A 1 -4.771 6.752 0.737 +ATOM 10 C2' A A 1 -2.398 6.514 0.976 +ATOM 11 C1' A A 1 -2.479 5.346 -0.000 +ATOM 12 N9 A A 1 -1.291 4.498 -0.000 +ATOM 13 C8 A A 1 0.024 4.897 0.000 +ATOM 14 N7 A A 1 0.877 3.902 0.000 +ATOM 15 C5 A A 1 0.071 2.771 0.000 +ATOM 16 C6 A A 1 0.369 1.398 0.000 +ATOM 17 N6 A A 1 1.611 0.909 0.000 +ATOM 18 N1 A A 1 -0.668 0.532 -0.000 +ATOM 19 C2 A A 1 -1.912 1.023 0.000 +ATOM 20 N3 A A 1 -2.320 2.290 0.000 +ATOM 21 C4 A A 1 -1.267 3.124 0.000 +END diff --git a/examples/Protein_DNA/Atomic.c.pdb b/examples/Protein_DNA/Atomic.c.pdb new file mode 100644 index 0000000..0d5250a --- /dev/null +++ b/examples/Protein_DNA/Atomic.c.pdb @@ -0,0 +1,21 @@ +REMARK 3DNA by Dr. Xiang-Jun Lu (http://x3dna.org/) +ATOM 1 P C A 1 -0.275 9.443 -1.528 +ATOM 2 O1P C A 1 -0.347 10.779 -2.161 +ATOM 3 O2P C A 1 0.736 9.284 -0.459 +ATOM 4 O5' C A 1 -1.717 9.036 -0.967 +ATOM 5 C5' C A 1 -2.657 8.399 -1.854 +ATOM 6 C4' C A 1 -3.334 7.242 -1.148 +ATOM 7 O4' C A 1 -2.590 5.997 -1.284 +ATOM 8 C3' C A 1 -3.517 7.399 0.362 +ATOM 9 O3' C A 1 -4.762 6.819 0.737 +ATOM 10 C2' C A 1 -2.390 6.569 0.977 +ATOM 11 C1' C A 1 -2.477 5.402 -0.000 +ATOM 12 N1 C A 1 -1.285 4.542 -0.000 +ATOM 13 C2 C A 1 -1.472 3.158 0.000 +ATOM 14 O2 C A 1 -2.628 2.709 0.001 +ATOM 15 N3 C A 1 -0.391 2.344 -0.000 +ATOM 16 C4 C A 1 0.837 2.868 -0.000 +ATOM 17 N4 C A 1 1.875 2.027 0.001 +ATOM 18 C5 C A 1 1.056 4.275 0.000 +ATOM 19 C6 C A 1 -0.023 5.068 -0.000 +END diff --git a/examples/Protein_DNA/Atomic.g.pdb b/examples/Protein_DNA/Atomic.g.pdb new file mode 100644 index 0000000..4dde13c --- /dev/null +++ b/examples/Protein_DNA/Atomic.g.pdb @@ -0,0 +1,24 @@ +REMARK 3DNA by Dr. Xiang-Jun Lu (http://x3dna.org/) +ATOM 1 P G A 1 -0.296 9.452 -1.527 +ATOM 2 O1P G A 1 -0.375 10.788 -2.160 +ATOM 3 O2P G A 1 0.716 9.298 -0.458 +ATOM 4 O5' G A 1 -1.736 9.038 -0.967 +ATOM 5 C5' G A 1 -2.672 8.396 -1.854 +ATOM 6 C4' G A 1 -3.344 7.235 -1.148 +ATOM 7 O4' G A 1 -2.593 5.994 -1.284 +ATOM 8 C3' G A 1 -3.528 7.391 0.362 +ATOM 9 O3' G A 1 -4.769 6.805 0.737 +ATOM 10 C2' G A 1 -2.396 6.566 0.977 +ATOM 11 C1' G A 1 -2.477 5.399 -0.000 +ATOM 12 N9 G A 1 -1.289 4.551 -0.000 +ATOM 13 C8 G A 1 0.023 4.962 0.000 +ATOM 14 N7 G A 1 0.870 3.969 -0.000 +ATOM 15 C5 G A 1 0.071 2.833 0.000 +ATOM 16 C6 G A 1 0.424 1.460 0.000 +ATOM 17 O6 G A 1 1.554 0.955 -0.000 +ATOM 18 N1 G A 1 -0.700 0.641 -0.000 +ATOM 19 C2 G A 1 -1.999 1.087 -0.000 +ATOM 20 N2 G A 1 -2.949 0.139 -0.001 +ATOM 21 N3 G A 1 -2.342 2.364 0.001 +ATOM 22 C4 G A 1 -1.265 3.177 -0.000 +END diff --git a/examples/Protein_DNA/Atomic.i.pdb b/examples/Protein_DNA/Atomic.i.pdb new file mode 100644 index 0000000..9ae052e --- /dev/null +++ b/examples/Protein_DNA/Atomic.i.pdb @@ -0,0 +1,23 @@ +REMARK 3DNA by Dr. Xiang-Jun Lu (http://x3dna.org/) +ATOM 1 P I A 1 -0.296 9.452 -1.527 +ATOM 2 O1P I A 1 -0.375 10.788 -2.160 +ATOM 3 O2P I A 1 0.716 9.298 -0.458 +ATOM 4 O5' I A 1 -1.736 9.038 -0.967 +ATOM 5 C5' I A 1 -2.672 8.396 -1.854 +ATOM 6 C4' I A 1 -3.344 7.235 -1.148 +ATOM 7 O4' I A 1 -2.593 5.994 -1.284 +ATOM 8 C3' I A 1 -3.528 7.391 0.362 +ATOM 9 O3' I A 1 -4.769 6.805 0.737 +ATOM 10 C2' I A 1 -2.396 6.566 0.977 +ATOM 11 C1' I A 1 -2.477 5.399 -0.000 +ATOM 12 N9 I A 1 -1.289 4.551 -0.000 +ATOM 13 C8 I A 1 0.023 4.962 0.000 +ATOM 14 N7 I A 1 0.870 3.969 -0.000 +ATOM 15 C5 I A 1 0.071 2.833 0.000 +ATOM 16 C6 I A 1 0.424 1.460 0.000 +ATOM 17 O6 I A 1 1.554 0.955 -0.000 +ATOM 18 N1 I A 1 -0.700 0.641 -0.000 +ATOM 19 C2 I A 1 -1.999 1.087 -0.000 +ATOM 20 N3 I A 1 -2.342 2.364 0.001 +ATOM 21 C4 I A 1 -1.265 3.177 -0.000 +END diff --git a/examples/Protein_DNA/Atomic.p.pdb b/examples/Protein_DNA/Atomic.p.pdb new file mode 100644 index 0000000..c839d39 --- /dev/null +++ b/examples/Protein_DNA/Atomic.p.pdb @@ -0,0 +1,11 @@ +REMARK 3DNA by Dr. Xiang-Jun Lu (http://x3dna.org/) +ATOM 1 C1' PSU A 1 -2.506 5.371 0.000 +ATOM 2 N1 PSU A 1 1.087 4.295 0.000 +ATOM 3 C2 PSU A 1 1.037 2.915 0.000 +ATOM 4 O2 PSU A 1 2.036 2.217 0.000 +ATOM 5 N3 PSU A 1 -0.229 2.383 0.000 +ATOM 6 C4 PSU A 1 -1.422 3.076 0.000 +ATOM 7 O4 PSU A 1 -2.485 2.453 0.000 +ATOM 8 C5 PSU A 1 -1.284 4.500 0.000 +ATOM 9 C6 PSU A 1 -0.064 5.048 0.000 +END diff --git a/examples/Protein_DNA/Atomic.t.pdb b/examples/Protein_DNA/Atomic.t.pdb new file mode 100644 index 0000000..94780cb --- /dev/null +++ b/examples/Protein_DNA/Atomic.t.pdb @@ -0,0 +1,22 @@ +REMARK 3DNA by Dr. Xiang-Jun Lu (http://x3dna.org/) +ATOM 1 P T A 1 -0.300 9.407 -1.526 +ATOM 2 O1P T A 1 -0.379 10.743 -2.159 +ATOM 3 O2P T A 1 0.712 9.253 -0.458 +ATOM 4 O5' T A 1 -1.740 8.993 -0.966 +ATOM 5 C5' T A 1 -2.676 8.351 -1.853 +ATOM 6 C4' T A 1 -3.348 7.190 -1.147 +ATOM 7 O4' T A 1 -2.597 5.949 -1.283 +ATOM 8 C3' T A 1 -3.532 7.346 0.362 +ATOM 9 O3' T A 1 -4.773 6.760 0.737 +ATOM 10 C2' T A 1 -2.400 6.521 0.977 +ATOM 11 C1' T A 1 -2.481 5.354 0.000 +ATOM 12 N1 T A 1 -1.284 4.500 0.000 +ATOM 13 C2 T A 1 -1.462 3.135 0.000 +ATOM 14 O2 T A 1 -2.562 2.608 -0.000 +ATOM 15 N3 T A 1 -0.298 2.407 -0.000 +ATOM 16 C4 T A 1 0.994 2.897 -0.000 +ATOM 17 O4 T A 1 1.944 2.119 -0.000 +ATOM 18 C5 T A 1 1.106 4.338 0.000 +ATOM 19 C5M T A 1 2.466 4.961 0.001 +ATOM 20 C6 T A 1 -0.024 5.057 -0.000 +END diff --git a/examples/Protein_DNA/Atomic.u.pdb b/examples/Protein_DNA/Atomic.u.pdb new file mode 100644 index 0000000..389113b --- /dev/null +++ b/examples/Protein_DNA/Atomic.u.pdb @@ -0,0 +1,21 @@ +REMARK 3DNA by Dr. Xiang-Jun Lu (http://x3dna.org/) +ATOM 1 P U A 1 -0.300 9.408 -1.525 +ATOM 2 O1P U A 1 -0.378 10.743 -2.158 +ATOM 3 O2P U A 1 0.712 9.253 -0.456 +ATOM 4 O5' U A 1 -1.740 8.993 -0.965 +ATOM 5 C5' U A 1 -2.675 8.351 -1.853 +ATOM 6 C4' U A 1 -3.347 7.190 -1.147 +ATOM 7 O4' U A 1 -2.597 5.949 -1.283 +ATOM 8 C3' U A 1 -3.532 7.346 0.362 +ATOM 9 O3' U A 1 -4.773 6.759 0.737 +ATOM 10 C2' U A 1 -2.400 6.521 0.978 +ATOM 11 C1' U A 1 -2.481 5.354 0.000 +ATOM 12 N1 U A 1 -1.284 4.500 0.000 +ATOM 13 C2 U A 1 -1.462 3.131 -0.000 +ATOM 14 O2 U A 1 -2.563 2.608 0.000 +ATOM 15 N3 U A 1 -0.302 2.397 0.000 +ATOM 16 C4 U A 1 0.989 2.884 -0.000 +ATOM 17 O4 U A 1 1.935 2.094 -0.001 +ATOM 18 C5 U A 1 1.089 4.311 0.000 +ATOM 19 C6 U A 1 -0.024 5.053 -0.000 +END diff --git a/examples/Protein_DNA/Atomic_A.pdb b/examples/Protein_DNA/Atomic_A.pdb new file mode 100644 index 0000000..387d7c1 --- /dev/null +++ b/examples/Protein_DNA/Atomic_A.pdb @@ -0,0 +1,23 @@ +REMARK 3DNA by Dr. Xiang-Jun Lu (http://x3dna.org/) +ATOM 1 P A A 1 -0.299 9.399 -1.529 +ATOM 2 O1P A A 1 -0.377 10.734 -2.162 +ATOM 3 O2P A A 1 0.714 9.245 -0.460 +ATOM 4 O5' A A 1 -1.738 8.985 -0.968 +ATOM 5 C5' A A 1 -2.674 8.343 -1.855 +ATOM 6 C4' A A 1 -3.346 7.182 -1.148 +ATOM 7 O4' A A 1 -2.596 5.941 -1.284 +ATOM 8 C3' A A 1 -3.530 7.338 0.361 +ATOM 9 O3' A A 1 -4.771 6.752 0.737 +ATOM 10 C2' A A 1 -2.398 6.514 0.976 +ATOM 11 C1' A A 1 -2.479 5.346 -0.000 +ATOM 12 N9 A A 1 -1.291 4.498 -0.000 +ATOM 13 C8 A A 1 0.024 4.897 0.000 +ATOM 14 N7 A A 1 0.877 3.902 0.000 +ATOM 15 C5 A A 1 0.071 2.771 0.000 +ATOM 16 C6 A A 1 0.369 1.398 0.000 +ATOM 17 N6 A A 1 1.611 0.909 0.000 +ATOM 18 N1 A A 1 -0.668 0.532 -0.000 +ATOM 19 C2 A A 1 -1.912 1.023 0.000 +ATOM 20 N3 A A 1 -2.320 2.290 0.000 +ATOM 21 C4 A A 1 -1.267 3.124 0.000 +END diff --git a/examples/Protein_DNA/Atomic_C.pdb b/examples/Protein_DNA/Atomic_C.pdb new file mode 100644 index 0000000..0d5250a --- /dev/null +++ b/examples/Protein_DNA/Atomic_C.pdb @@ -0,0 +1,21 @@ +REMARK 3DNA by Dr. Xiang-Jun Lu (http://x3dna.org/) +ATOM 1 P C A 1 -0.275 9.443 -1.528 +ATOM 2 O1P C A 1 -0.347 10.779 -2.161 +ATOM 3 O2P C A 1 0.736 9.284 -0.459 +ATOM 4 O5' C A 1 -1.717 9.036 -0.967 +ATOM 5 C5' C A 1 -2.657 8.399 -1.854 +ATOM 6 C4' C A 1 -3.334 7.242 -1.148 +ATOM 7 O4' C A 1 -2.590 5.997 -1.284 +ATOM 8 C3' C A 1 -3.517 7.399 0.362 +ATOM 9 O3' C A 1 -4.762 6.819 0.737 +ATOM 10 C2' C A 1 -2.390 6.569 0.977 +ATOM 11 C1' C A 1 -2.477 5.402 -0.000 +ATOM 12 N1 C A 1 -1.285 4.542 -0.000 +ATOM 13 C2 C A 1 -1.472 3.158 0.000 +ATOM 14 O2 C A 1 -2.628 2.709 0.001 +ATOM 15 N3 C A 1 -0.391 2.344 -0.000 +ATOM 16 C4 C A 1 0.837 2.868 -0.000 +ATOM 17 N4 C A 1 1.875 2.027 0.001 +ATOM 18 C5 C A 1 1.056 4.275 0.000 +ATOM 19 C6 C A 1 -0.023 5.068 -0.000 +END diff --git a/examples/Protein_DNA/Atomic_G.pdb b/examples/Protein_DNA/Atomic_G.pdb new file mode 100644 index 0000000..4dde13c --- /dev/null +++ b/examples/Protein_DNA/Atomic_G.pdb @@ -0,0 +1,24 @@ +REMARK 3DNA by Dr. Xiang-Jun Lu (http://x3dna.org/) +ATOM 1 P G A 1 -0.296 9.452 -1.527 +ATOM 2 O1P G A 1 -0.375 10.788 -2.160 +ATOM 3 O2P G A 1 0.716 9.298 -0.458 +ATOM 4 O5' G A 1 -1.736 9.038 -0.967 +ATOM 5 C5' G A 1 -2.672 8.396 -1.854 +ATOM 6 C4' G A 1 -3.344 7.235 -1.148 +ATOM 7 O4' G A 1 -2.593 5.994 -1.284 +ATOM 8 C3' G A 1 -3.528 7.391 0.362 +ATOM 9 O3' G A 1 -4.769 6.805 0.737 +ATOM 10 C2' G A 1 -2.396 6.566 0.977 +ATOM 11 C1' G A 1 -2.477 5.399 -0.000 +ATOM 12 N9 G A 1 -1.289 4.551 -0.000 +ATOM 13 C8 G A 1 0.023 4.962 0.000 +ATOM 14 N7 G A 1 0.870 3.969 -0.000 +ATOM 15 C5 G A 1 0.071 2.833 0.000 +ATOM 16 C6 G A 1 0.424 1.460 0.000 +ATOM 17 O6 G A 1 1.554 0.955 -0.000 +ATOM 18 N1 G A 1 -0.700 0.641 -0.000 +ATOM 19 C2 G A 1 -1.999 1.087 -0.000 +ATOM 20 N2 G A 1 -2.949 0.139 -0.001 +ATOM 21 N3 G A 1 -2.342 2.364 0.001 +ATOM 22 C4 G A 1 -1.265 3.177 -0.000 +END diff --git a/examples/Protein_DNA/Atomic_I.pdb b/examples/Protein_DNA/Atomic_I.pdb new file mode 100644 index 0000000..9ae052e --- /dev/null +++ b/examples/Protein_DNA/Atomic_I.pdb @@ -0,0 +1,23 @@ +REMARK 3DNA by Dr. Xiang-Jun Lu (http://x3dna.org/) +ATOM 1 P I A 1 -0.296 9.452 -1.527 +ATOM 2 O1P I A 1 -0.375 10.788 -2.160 +ATOM 3 O2P I A 1 0.716 9.298 -0.458 +ATOM 4 O5' I A 1 -1.736 9.038 -0.967 +ATOM 5 C5' I A 1 -2.672 8.396 -1.854 +ATOM 6 C4' I A 1 -3.344 7.235 -1.148 +ATOM 7 O4' I A 1 -2.593 5.994 -1.284 +ATOM 8 C3' I A 1 -3.528 7.391 0.362 +ATOM 9 O3' I A 1 -4.769 6.805 0.737 +ATOM 10 C2' I A 1 -2.396 6.566 0.977 +ATOM 11 C1' I A 1 -2.477 5.399 -0.000 +ATOM 12 N9 I A 1 -1.289 4.551 -0.000 +ATOM 13 C8 I A 1 0.023 4.962 0.000 +ATOM 14 N7 I A 1 0.870 3.969 -0.000 +ATOM 15 C5 I A 1 0.071 2.833 0.000 +ATOM 16 C6 I A 1 0.424 1.460 0.000 +ATOM 17 O6 I A 1 1.554 0.955 -0.000 +ATOM 18 N1 I A 1 -0.700 0.641 -0.000 +ATOM 19 C2 I A 1 -1.999 1.087 -0.000 +ATOM 20 N3 I A 1 -2.342 2.364 0.001 +ATOM 21 C4 I A 1 -1.265 3.177 -0.000 +END diff --git a/examples/Protein_DNA/Atomic_P.pdb b/examples/Protein_DNA/Atomic_P.pdb new file mode 100644 index 0000000..c839d39 --- /dev/null +++ b/examples/Protein_DNA/Atomic_P.pdb @@ -0,0 +1,11 @@ +REMARK 3DNA by Dr. Xiang-Jun Lu (http://x3dna.org/) +ATOM 1 C1' PSU A 1 -2.506 5.371 0.000 +ATOM 2 N1 PSU A 1 1.087 4.295 0.000 +ATOM 3 C2 PSU A 1 1.037 2.915 0.000 +ATOM 4 O2 PSU A 1 2.036 2.217 0.000 +ATOM 5 N3 PSU A 1 -0.229 2.383 0.000 +ATOM 6 C4 PSU A 1 -1.422 3.076 0.000 +ATOM 7 O4 PSU A 1 -2.485 2.453 0.000 +ATOM 8 C5 PSU A 1 -1.284 4.500 0.000 +ATOM 9 C6 PSU A 1 -0.064 5.048 0.000 +END diff --git a/examples/Protein_DNA/Atomic_T.pdb b/examples/Protein_DNA/Atomic_T.pdb new file mode 100644 index 0000000..94780cb --- /dev/null +++ b/examples/Protein_DNA/Atomic_T.pdb @@ -0,0 +1,22 @@ +REMARK 3DNA by Dr. Xiang-Jun Lu (http://x3dna.org/) +ATOM 1 P T A 1 -0.300 9.407 -1.526 +ATOM 2 O1P T A 1 -0.379 10.743 -2.159 +ATOM 3 O2P T A 1 0.712 9.253 -0.458 +ATOM 4 O5' T A 1 -1.740 8.993 -0.966 +ATOM 5 C5' T A 1 -2.676 8.351 -1.853 +ATOM 6 C4' T A 1 -3.348 7.190 -1.147 +ATOM 7 O4' T A 1 -2.597 5.949 -1.283 +ATOM 8 C3' T A 1 -3.532 7.346 0.362 +ATOM 9 O3' T A 1 -4.773 6.760 0.737 +ATOM 10 C2' T A 1 -2.400 6.521 0.977 +ATOM 11 C1' T A 1 -2.481 5.354 0.000 +ATOM 12 N1 T A 1 -1.284 4.500 0.000 +ATOM 13 C2 T A 1 -1.462 3.135 0.000 +ATOM 14 O2 T A 1 -2.562 2.608 -0.000 +ATOM 15 N3 T A 1 -0.298 2.407 -0.000 +ATOM 16 C4 T A 1 0.994 2.897 -0.000 +ATOM 17 O4 T A 1 1.944 2.119 -0.000 +ATOM 18 C5 T A 1 1.106 4.338 0.000 +ATOM 19 C5M T A 1 2.466 4.961 0.001 +ATOM 20 C6 T A 1 -0.024 5.057 -0.000 +END diff --git a/examples/Protein_DNA/Atomic_U.pdb b/examples/Protein_DNA/Atomic_U.pdb new file mode 100644 index 0000000..389113b --- /dev/null +++ b/examples/Protein_DNA/Atomic_U.pdb @@ -0,0 +1,21 @@ +REMARK 3DNA by Dr. Xiang-Jun Lu (http://x3dna.org/) +ATOM 1 P U A 1 -0.300 9.408 -1.525 +ATOM 2 O1P U A 1 -0.378 10.743 -2.158 +ATOM 3 O2P U A 1 0.712 9.253 -0.456 +ATOM 4 O5' U A 1 -1.740 8.993 -0.965 +ATOM 5 C5' U A 1 -2.675 8.351 -1.853 +ATOM 6 C4' U A 1 -3.347 7.190 -1.147 +ATOM 7 O4' U A 1 -2.597 5.949 -1.283 +ATOM 8 C3' U A 1 -3.532 7.346 0.362 +ATOM 9 O3' U A 1 -4.773 6.759 0.737 +ATOM 10 C2' U A 1 -2.400 6.521 0.978 +ATOM 11 C1' U A 1 -2.481 5.354 0.000 +ATOM 12 N1 U A 1 -1.284 4.500 0.000 +ATOM 13 C2 U A 1 -1.462 3.131 -0.000 +ATOM 14 O2 U A 1 -2.563 2.608 0.000 +ATOM 15 N3 U A 1 -0.302 2.397 0.000 +ATOM 16 C4 U A 1 0.989 2.884 -0.000 +ATOM 17 O4 U A 1 1.935 2.094 -0.001 +ATOM 18 C5 U A 1 1.089 4.311 0.000 +ATOM 19 C6 U A 1 -0.024 5.053 -0.000 +END diff --git a/examples/Protein_DNA/Protein_DNA_example.py b/examples/Protein_DNA/Protein_DNA_example.py new file mode 100644 index 0000000..d360053 --- /dev/null +++ b/examples/Protein_DNA/Protein_DNA_example.py @@ -0,0 +1,186 @@ +# If you want to specify the package address +# you can add them to the PYTHONPATH environment variable. +# Also you can add them on the run time uncommenting the lines below +# import sys +# open3SPN2_HOME = '/Users/weilu/open3spn2/' +# openAWSEM_HOME = '/Users/weilu/openmmawsem/' +# sys.path.insert(0,open3SPN2_HOME) +# sys.path.insert(0,openAWSEM_HOME) + +#Import openAWSEM, open3SPN2 and other libraries +import open3SPN2 +import ffAWSEM +import pandas +import numpy as np +import simtk.openmm +from functools import partial +import sys + +#Fix the system (adds missing atoms) +fix=open3SPN2.fixPDB("1lmb.pdb") + +#Create a table containing both the proteins and the DNA +complex_table=open3SPN2.pdb2table(fix) + +# Create a single memory file +ffAWSEM.create_single_memory(fix) + +#Generate a coarse-grained model of the DNA molecules +dna_atoms=open3SPN2.DNA.CoarseGrain(complex_table) + +#Generate a coarse-grained model of the Protein molecules +protein_atoms=ffAWSEM.Protein.CoarseGrain(complex_table) + +#Merge the models +Coarse=pandas.concat([protein_atoms,dna_atoms],sort=False) +Coarse.index=range(len(Coarse)) +Coarse['serial']=list(Coarse.index) + +#Save the protein_sequence +ffAWSEM.save_protein_sequence(Coarse,sequence_file='protein.seq') + +# Create a merged PDB +ffAWSEM.writePDB(Coarse,'clean.pdb') + +#Create the merged system +pdb=simtk.openmm.app.PDBFile('clean.pdb') +top=pdb.topology +coord=pdb.positions +forcefield=simtk.openmm.app.ForceField(ffAWSEM.xml,open3SPN2.xml) +s=forcefield.createSystem(top) + +#Create the DNA and Protein Objects +dna=open3SPN2.DNA.fromCoarsePDB('clean.pdb') +with open('protein.seq') as ps: + protein_seq=ps.readlines()[0] +protein=ffAWSEM.Protein.fromCoarsePDB('clean.pdb', + sequence=protein_seq) +dna.periodic=False +protein.periodic=False + +#Copy the AWSEM parameter files +ffAWSEM.copy_parameter_files() + +#Clear Forces from the system (optional) +keepCMMotionRemover=True +j=0 +for i, f in enumerate(s.getForces()): + if keepCMMotionRemover and i == 0 and f.__class__ == simtk.openmm.CMMotionRemover: + # print('Kept ', f.__class__) + j += 1 + continue + else: + # print('Removed ', f.__class__) + s.removeForce(j) +if not keepCMMotionRemover: + assert len(s.getForces()) == 0, 'Not all the forces were removed' +else: + assert len(s.getForces()) <= 1, 'Not all the forces were removed' + +#Initialize the force dictionary +forces={} +for i in range(s.getNumForces()): + force = s.getForce(i) + force_name="CMMotionRemover" + +#Add 3SPN2 forces +for force_name in open3SPN2.forces: + print(force_name) + force = open3SPN2.forces[force_name](dna) + if force_name in ['BasePair','CrossStacking']: + force.addForce(s) + else: + s.addForce(force) + forces.update({force_name:force}) + +#Add AWSEM forces +ft=ffAWSEM.functionTerms +openAWSEMforces = dict(Connectivity=ft.basicTerms.con_term, + Chain=ft.basicTerms.chain_term, + Chi=ft.basicTerms.chi_term, + Excl=ft.basicTerms.excl_term, + rama=ft.basicTerms.rama_term, + rama_pro=ft.basicTerms.rama_proline_term, + contact=ft.contactTerms.contact_term, + frag = partial(ft.templateTerms.fragment_memory_term, + frag_file_list_file = "./single_frags.mem", + npy_frag_table = "./single_frags.npy", + UseSavedFragTable = False, + k_fm = 0.04184/3), + beta1 = ft.hydrogenBondTerms.beta_term_1, + beta2 = ft.hydrogenBondTerms.beta_term_2, + beta3 = ft.hydrogenBondTerms.beta_term_3, + pap1 = ft.hydrogenBondTerms.pap_term_1, + pap2 = ft.hydrogenBondTerms.pap_term_2, + ) +protein.setup_virtual_sites(s) + +#Add DNA-protein interaction forces +for force_name in open3SPN2.protein_dna_forces: + print(force_name) + force = open3SPN2.protein_dna_forces[force_name](dna,protein) + s.addForce(force) + forces.update({force_name: force}) + +#Fix exclussions +for force_name in openAWSEMforces: + print(force_name) + if force_name in ['contact']: + force = openAWSEMforces[force_name](protein, + withExclusion=False, + periodic=False) + print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force.getNumExclusions()) + elif force_name in ['Excl']: + force = openAWSEMforces[force_name](protein) + print(force.getNumExclusions()) + open3SPN2.addNonBondedExclusions(dna,force) + print(force.getNumExclusions()) + else: + force = openAWSEMforces[force_name](protein) + s.addForce(force) + forces.update({force_name: force}) + +#Initialize the simulation +temperature=300 * simtk.openmm.unit.kelvin +platform_name='OpenCL' #'Reference','CPU','CUDA', 'OpenCL' +integrator = simtk.openmm.LangevinIntegrator(temperature, + 1 / simtk.openmm.unit.picosecond, + 2 * simtk.openmm.unit.femtoseconds) +platform = simtk.openmm.Platform.getPlatformByName(platform_name) +simulation = simtk.openmm.app.Simulation(top,s, integrator, platform) +simulation.context.setPositions(coord) +energy_unit=simtk.openmm.unit.kilojoule_per_mole +state = simulation.context.getState(getEnergy=True) +energy = state.getPotentialEnergy().value_in_unit(energy_unit) +print(energy) + +#Obtain total energy +energy_unit=simtk.openmm.unit.kilojoule_per_mole +state = simulation.context.getState(getEnergy=True) +energy = state.getPotentialEnergy().value_in_unit(energy_unit) +print('TotalEnergy',round(energy,6),energy_unit.get_symbol()) + +#Obtain detailed energy +energies = {} +for force_name, force in forces.items(): + group=force.getForceGroup() + state = simulation.context.getState(getEnergy=True, + groups=2**group) + energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit) + +for force_name in forces: + print(force_name, round(energies[force_name],6), + energy_unit.get_symbol()) + +#Add simulation reporters +dcd_reporter=simtk.openmm.app.DCDReporter(f'output.dcd', 10000) +energy_reporter=simtk.openmm.app.StateDataReporter(sys.stdout, 10000, step=True,time=True, potentialEnergy=True, temperature=True) +simulation.reporters.append(dcd_reporter) +simulation.reporters.append(energy_reporter) + +#Run simulation +simulation.minimizeEnergy() +simulation.context.setVelocitiesToTemperature(temperature) +simulation.step(100000) diff --git a/examples/Protein_DNA/Protein_DNA_example_CPU.ipynb b/examples/Protein_DNA/Protein_DNA_example_CPU.ipynb new file mode 100644 index 0000000..032a307 --- /dev/null +++ b/examples/Protein_DNA/Protein_DNA_example_CPU.ipynb @@ -0,0 +1,541 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": { + "toc": true + }, + "source": [ + "

Table of Contents

\n", + "
    " + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "# If you want to specify the package address\n", + "# you can add them to the PYTHONPATH environment variable.\n", + "# Also you can add them on the run time uncommenting the lines below\n", + "# import sys\n", + "# open3SPN2_HOME = '/Users/weilu/open3spn2/'\n", + "# openAWSEM_HOME = '/Users/weilu/openmmawsem/'\n", + "# sys.path.insert(0,open3SPN2_HOME)\n", + "# sys.path.insert(0,openAWSEM_HOME)" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "#Import openAWSEM, open3SPN2 and other libraries\n", + "import open3SPN2\n", + "import ffAWSEM\n", + "\n", + "import pandas\n", + "import numpy as np\n", + "import simtk.openmm\n", + "\n", + "from functools import partial\n", + "import sys" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "#Fix the system (adds missing atoms)\n", + "fix=open3SPN2.fixPDB(\"1lmb.pdb\")" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "chain A is a DNA chain. it will be removed\n", + "chain B is a DNA chain. it will be removed\n", + "C 87\n", + "D 92\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/cab22/Programs/anaconda3/envs/py36/lib/python3.6/site-packages/Bio/PDB/PDBParser.py:399: PDBConstructionWarning: Ignoring unrecognized record 'END' at line 4071\n", + " PDBConstructionWarning,\n" + ] + } + ], + "source": [ + "#Create a table containing both the proteins and the DNA\n", + "complex_table=open3SPN2.pdb2table(fix)\n", + "\n", + "# Create a single memory file\n", + "ffAWSEM.create_single_memory(fix)" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [], + "source": [ + "#Generate a coarse-grained model of the DNA molecules\n", + "dna_atoms=open3SPN2.DNA.CoarseGrain(complex_table)\n", + "\n", + "#Generate a coarse-grained model of the Protein molecules\n", + "protein_atoms=ffAWSEM.Protein.CoarseGrain(complex_table)" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [], + "source": [ + "#Merge the models\n", + "Coarse=pandas.concat([protein_atoms,dna_atoms],sort=False)\n", + "Coarse.index=range(len(Coarse))\n", + "Coarse['serial']=list(Coarse.index)" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [], + "source": [ + "#Save the protein_sequence\n", + "ffAWSEM.save_protein_sequence(Coarse,sequence_file='protein.seq')" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [], + "source": [ + "# Create a merged PDB\n", + "ffAWSEM.writePDB(Coarse,'clean.pdb')" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [], + "source": [ + "#Create the merged system\n", + "\n", + "pdb=simtk.openmm.app.PDBFile('clean.pdb')\n", + "top=pdb.topology\n", + "coord=pdb.positions\n", + "forcefield=simtk.openmm.app.ForceField(ffAWSEM.xml,open3SPN2.xml)\n", + "s=forcefield.createSystem(top)" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [], + "source": [ + "#Create the DNA and Protein Objects\n", + "dna=open3SPN2.DNA.fromCoarsePDB('clean.pdb')\n", + "dna.computeTopology(template_from_X3DNA=True)\n", + "with open('protein.seq') as ps:\n", + " protein_sequence_one=ps.readlines()[0]\n", + "protein=ffAWSEM.Protein.fromCoarsePDB('clean.pdb',sequence=protein_sequence_one)\n", + "dna.periodic=False\n", + "protein.periodic=False" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [], + "source": [ + "#Copy the AWSEM parameter files\n", + "ffAWSEM.copy_parameter_files()" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [], + "source": [ + "#Clear Forces from the system\n", + "keepCMMotionRemover=True\n", + "j=0\n", + "for i, f in enumerate(s.getForces()):\n", + " if keepCMMotionRemover and i == 0 and f.__class__ == simtk.openmm.CMMotionRemover:\n", + " # print('Kept ', f.__class__)\n", + " j += 1\n", + " continue\n", + " else:\n", + " # print('Removed ', f.__class__)\n", + " s.removeForce(j)\n", + "if keepCMMotionRemover == False:\n", + " assert len(s.getForces()) == 0, 'Not all the forces were removed'\n", + "else:\n", + " assert len(s.getForces()) <= 1, 'Not all the forces were removed'\n" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Bond\n", + "Angle\n", + "Stacking\n", + "Dihedral\n", + "BasePair\n", + "CrossStacking\n", + "Exclusion\n", + "Electrostatics\n", + "ExclusionProteinDNA\n", + "ElectrostaticsProteinDNA\n", + "Connectivity\n", + "Chain\n", + "Chi\n", + "Excl\n", + "0\n", + "639\n", + "rama\n", + "rama_pro\n", + "contact\n", + "Number of atom: 1171 Number of residue: 179\n", + "Contact cutoff 1.0 nm\n", + "NonbondedMethod: 1\n", + "670096\n", + "670096\n", + "frag\n", + "Loading Fragment files(Gro files)\n", + "Saving fragment table as npy file to speed up future calculation.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/cab22/Programs/anaconda3/envs/py36/lib/python3.6/site-packages/numpy/core/_asarray.py:136: VisibleDeprecationWarning: Creating an ndarray from ragged nested sequences (which is a list-or-tuple of lists-or-tuples-or ndarrays with different lengths or shapes) is deprecated. If you meant to do this, you must specify 'dtype=object' when creating the ndarray\n", + " return array(a, dtype, copy=False, order=order, subok=True)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "All gro files information have been stored in the ./single_frags.npy. \n", + "You might want to set the 'UseSavedFragTable'=True to speed up the loading next time. \n", + "But be sure to remove the .npy file if you modify the .mem file. otherwise it will keep using the old frag memeory.\n", + "beta1\n", + "beta_1 term ON\n", + "beta2\n", + "beta_2 term ON\n", + "beta3\n", + "beta_3 term ON\n", + "pap1\n", + "pap_1 term ON\n", + "No ssweight given, assume all zero\n", + "pap2\n", + "pap_2 term ON\n", + "No ssweight given, assume all zero\n" + ] + } + ], + "source": [ + "#Initialize the force dictionary \n", + "forces={}\n", + "for i in range(s.getNumForces()):\n", + " force = s.getForce(i)\n", + " force_name=\"CMMotionRemover\"\n", + "\n", + "#Add 3SPN2 forces\n", + "for force_name in open3SPN2.forces:\n", + " print(force_name)\n", + " force = open3SPN2.forces[force_name](dna)\n", + " if force_name in ['BasePair','CrossStacking']:\n", + " force.addForce(s)\n", + " else:\n", + " s.addForce(force)\n", + " forces.update({force_name:force})\n", + "\n", + "#Add AWSEM forces\n", + "openAWSEMforces = dict(Connectivity=ffAWSEM.functionTerms.basicTerms.con_term,\n", + " Chain=ffAWSEM.functionTerms.basicTerms.chain_term,\n", + " Chi=ffAWSEM.functionTerms.basicTerms.chi_term,\n", + " Excl=ffAWSEM.functionTerms.basicTerms.excl_term_v2,\n", + " rama=ffAWSEM.functionTerms.basicTerms.rama_term,\n", + " rama_pro=ffAWSEM.functionTerms.basicTerms.rama_proline_term,\n", + " contact=ffAWSEM.functionTerms.contactTerms.contact_term,\n", + " frag = partial(ffAWSEM.functionTerms.templateTerms.fragment_memory_term, \n", + " frag_file_list_file=\"./single_frags.mem\", \n", + " npy_frag_table=\"./single_frags.npy\", \n", + " UseSavedFragTable=False, \n", + " k_fm=0.04184/3),\n", + " beta1 = ffAWSEM.functionTerms.hydrogenBondTerms.beta_term_1,\n", + " beta2 = ffAWSEM.functionTerms.hydrogenBondTerms.beta_term_2,\n", + " beta3 = ffAWSEM.functionTerms.hydrogenBondTerms.beta_term_3,\n", + " pap1 = ffAWSEM.functionTerms.hydrogenBondTerms.pap_term_1,\n", + " pap2 = ffAWSEM.functionTerms.hydrogenBondTerms.pap_term_2,\n", + " )\n", + "protein.setup_virtual_sites(s)\n", + "\n", + "#Add DNA-protein interaction forces\n", + "for force_name in open3SPN2.protein_dna_forces:\n", + " print(force_name)\n", + " force = open3SPN2.protein_dna_forces[force_name](dna,protein)\n", + " s.addForce(force)\n", + " forces.update({force_name: force})\n", + "\n", + "#Fix exclussions\n", + "for force_name in openAWSEMforces:\n", + " print(force_name)\n", + " if force_name in ['contact']:\n", + " force = openAWSEMforces[force_name](protein, withExclusion=True,periodic=False)\n", + " print(force.getNumExclusions())\n", + " #open3SPN2.addNonBondedExclusions(dna,force)\n", + " print(force.getNumExclusions())\n", + " elif force_name in ['Excl']:\n", + " force = openAWSEMforces[force_name](protein)\n", + " print(force.getNumExclusions())\n", + " open3SPN2.addNonBondedExclusions(dna,force)\n", + " print(force.getNumExclusions())\n", + " #continue\n", + " else:\n", + " force = openAWSEMforces[force_name](protein)\n", + " s.addForce(force)\n", + " forces.update({force_name: force})" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "-899.1447655728471\n" + ] + } + ], + "source": [ + "# Set up the simulation\n", + "temperature=300 * simtk.openmm.unit.kelvin\n", + "platform_name='CPU' #'Reference','CPU','CUDA', 'OpenCL'\n", + "\n", + "integrator = simtk.openmm.LangevinIntegrator(temperature, 1 / simtk.openmm.unit.picosecond, 2 * simtk.openmm.unit.femtoseconds)\n", + "platform = simtk.openmm.Platform.getPlatformByName(platform_name)\n", + "simulation = simtk.openmm.app.Simulation(top,s, integrator, platform)\n", + "simulation.context.setPositions(coord)\n", + "energy_unit=simtk.openmm.unit.kilojoule_per_mole\n", + "state = simulation.context.getState(getEnergy=True)\n", + "energy = state.getPotentialEnergy().value_in_unit(energy_unit)\n", + "print(energy)" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "TotalEnergy -899.144765 kJ/mol\n", + "Bond 327.558279 kJ/mol\n", + "Angle 973.858712 kJ/mol\n", + "Stacking 203.567443 kJ/mol\n", + "Dihedral -385.277159 kJ/mol\n", + "BasePair -284.232239 kJ/mol\n", + "CrossStacking -47.586156 kJ/mol\n", + "Exclusion 23.99156 kJ/mol\n", + "Electrostatics 23.268273 kJ/mol\n", + "ExclusionProteinDNA 296.033548 kJ/mol\n", + "ElectrostaticsProteinDNA -10.459808 kJ/mol\n", + "Connectivity 1899.298172 kJ/mol\n", + "Chain 1899.298172 kJ/mol\n", + "Chi 1899.298172 kJ/mol\n", + "Excl 1899.298172 kJ/mol\n", + "rama -1363.522589 kJ/mol\n", + "rama_pro -1363.522589 kJ/mol\n", + "contact -1041.54771 kJ/mol\n", + "frag -1213.298352 kJ/mol\n", + "beta1 -300.79674 kJ/mol\n", + "beta2 -300.79674 kJ/mol\n", + "beta3 -300.79674 kJ/mol\n", + "pap1 -0.0 kJ/mol\n", + "pap2 -0.0 kJ/mol\n" + ] + } + ], + "source": [ + "#Obtain total energy\n", + "\n", + "energy_unit=simtk.openmm.unit.kilojoule_per_mole\n", + "state = simulation.context.getState(getEnergy=True)\n", + "energy = state.getPotentialEnergy().value_in_unit(energy_unit)\n", + "print('TotalEnergy',round(energy,6),energy_unit.get_symbol())\n", + "\n", + "#Obtain detailed energy\n", + "\n", + "energies = {}\n", + "for force_name, force in forces.items():\n", + " group=force.getForceGroup()\n", + " state = simulation.context.getState(getEnergy=True, groups=2**group)\n", + " energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit)\n", + "\n", + "for force_name in forces.keys():\n", + " print(force_name, round(energies[force_name],6),energy_unit.get_symbol())" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": {}, + "outputs": [], + "source": [ + "#Add simulation reporters\n", + "dcd_reporter=simtk.openmm.app.DCDReporter(f'output.dcd', 100)\n", + "energy_reporter=simtk.openmm.app.StateDataReporter(sys.stdout, 100, step=True,time=True,\n", + " potentialEnergy=True, temperature=True)\n", + "simulation.reporters.append(dcd_reporter)\n", + "simulation.reporters.append(energy_reporter)" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "#\"Step\",\"Time (ps)\",\"Potential Energy (kJ/mole)\",\"Temperature (K)\"\n", + "100,0.20000000000000015,-4359.305331337229,186.03059790724984\n", + "200,0.4000000000000003,-4146.4932839584835,203.32348776867454\n", + "300,0.6000000000000004,-4138.468720428418,227.63246591676725\n", + "400,0.8000000000000006,-4002.297081396257,243.5125496143631\n", + "500,1.0000000000000007,-3890.354990437191,262.7322641921679\n", + "600,1.2000000000000008,-3778.9829437677445,266.016967010221\n", + "700,1.400000000000001,-3675.3572096604175,271.66901424570233\n", + "800,1.6000000000000012,-3635.410099770958,273.77161844757876\n", + "900,1.8000000000000014,-3678.0963745630233,271.6769585907435\n", + "1000,2.0000000000000013,-3670.1293490381613,277.7981672300241\n" + ] + } + ], + "source": [ + "#Run simulation\n", + "simulation.minimizeEnergy()\n", + "simulation.context.setVelocitiesToTemperature(temperature)\n", + "simulation.step(1000)" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Bond 57.639813 kJ/mol\n", + "Angle 146.011047 kJ/mol\n", + "Stacking -427.22779 kJ/mol\n", + "Dihedral -463.150572 kJ/mol\n", + "BasePair -275.159565 kJ/mol\n", + "CrossStacking -60.406029 kJ/mol\n", + "Exclusion 0.942015 kJ/mol\n", + "Electrostatics 24.348622 kJ/mol\n", + "ExclusionProteinDNA -29.698667 kJ/mol\n", + "ElectrostaticsProteinDNA -11.03881 kJ/mol\n", + "Connectivity 1437.524094 kJ/mol\n", + "Chain 1437.524094 kJ/mol\n", + "Chi 1437.524094 kJ/mol\n", + "Excl 1437.524094 kJ/mol\n", + "rama -1542.989262 kJ/mol\n", + "rama_pro -1542.989262 kJ/mol\n", + "contact -1315.689875 kJ/mol\n", + "frag -1033.075913 kJ/mol\n", + "beta1 -178.158451 kJ/mol\n", + "beta2 -178.158451 kJ/mol\n", + "beta3 -178.158451 kJ/mol\n", + "pap1 -0.0 kJ/mol\n", + "pap2 -0.0 kJ/mol\n" + ] + } + ], + "source": [ + "#Get the detailed energy after the simulation\n", + "energies = {}\n", + "for force_name, force in forces.items():\n", + " group=force.getForceGroup()\n", + " state = simulation.context.getState(getEnergy=True, groups=2**group)\n", + " energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit)\n", + "\n", + "for force_name in forces.keys():\n", + " print(force_name, round(energies[force_name],6),energy_unit.get_symbol())" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.6.10" + }, + "toc": { + "base_numbering": 1, + "nav_menu": {}, + "number_sections": true, + "sideBar": true, + "skip_h1_title": true, + "title_cell": "Table of Contents", + "title_sidebar": "Contents", + "toc_cell": true, + "toc_position": {}, + "toc_section_display": true, + "toc_window_display": true + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff --git a/examples/Protein_DNA/Protein_DNA_example_OpenCL.ipynb b/examples/Protein_DNA/Protein_DNA_example_OpenCL.ipynb new file mode 100644 index 0000000..19b421f --- /dev/null +++ b/examples/Protein_DNA/Protein_DNA_example_OpenCL.ipynb @@ -0,0 +1,539 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": { + "toc": true + }, + "source": [ + "

    Table of Contents

    \n", + "
      " + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "# If you want to specify the package address\n", + "# you can add them to the PYTHONPATH environment variable.\n", + "# Also you can add them on the run time uncommenting the lines below\n", + "# import sys\n", + "# open3SPN2_HOME = '/Users/weilu/open3spn2/'\n", + "# openAWSEM_HOME = '/Users/weilu/openmmawsem/'\n", + "# sys.path.insert(0,open3SPN2_HOME)\n", + "# sys.path.insert(0,openAWSEM_HOME)" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "#Import openAWSEM, open3SPN2 and other libraries\n", + "import open3SPN2\n", + "import ffAWSEM\n", + "\n", + "import pandas\n", + "import numpy as np\n", + "import simtk.openmm\n", + "\n", + "from functools import partial\n", + "import sys" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "#Fix the system (adds missing atoms)\n", + "fix=open3SPN2.fixPDB(\"1lmb.pdb\")" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "chain A is a DNA chain. it will be removed\n", + "chain B is a DNA chain. it will be removed\n", + "C 87\n", + "D 92\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/cab22/Programs/anaconda3/envs/py36/lib/python3.6/site-packages/Bio/PDB/PDBParser.py:399: PDBConstructionWarning: Ignoring unrecognized record 'END' at line 4071\n", + " PDBConstructionWarning,\n" + ] + } + ], + "source": [ + "#Create a table containing both the proteins and the DNA\n", + "complex_table=open3SPN2.pdb2table(fix)\n", + "\n", + "# Create a single memory file\n", + "ffAWSEM.create_single_memory(fix)" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [], + "source": [ + "#Generate a coarse-grained model of the DNA molecules\n", + "dna_atoms=open3SPN2.DNA.CoarseGrain(complex_table)\n", + "\n", + "#Generate a coarse-grained model of the Protein molecules\n", + "protein_atoms=ffAWSEM.Protein.CoarseGrain(complex_table)" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [], + "source": [ + "#Merge the models\n", + "Coarse=pandas.concat([protein_atoms,dna_atoms],sort=False)\n", + "Coarse.index=range(len(Coarse))\n", + "Coarse['serial']=list(Coarse.index)" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [], + "source": [ + "#Save the protein_sequence\n", + "ffAWSEM.save_protein_sequence(Coarse,sequence_file='protein.seq')" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [], + "source": [ + "# Create a merged PDB\n", + "ffAWSEM.writePDB(Coarse,'clean.pdb')" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [], + "source": [ + "#Create the merged system\n", + "\n", + "pdb=simtk.openmm.app.PDBFile('clean.pdb')\n", + "top=pdb.topology\n", + "coord=pdb.positions\n", + "forcefield=simtk.openmm.app.ForceField(ffAWSEM.xml,open3SPN2.xml)\n", + "s=forcefield.createSystem(top)" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [], + "source": [ + "#Create the DNA and Protein Objects\n", + "dna=open3SPN2.DNA.fromCoarsePDB('clean.pdb')\n", + "with open('protein.seq') as ps:\n", + " protein_sequence_one=ps.readlines()[0]\n", + "protein=ffAWSEM.Protein.fromCoarsePDB('clean.pdb',sequence=protein_sequence_one)\n", + "dna.periodic=False\n", + "protein.periodic=False" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [], + "source": [ + "#Copy the AWSEM parameter files\n", + "ffAWSEM.copy_parameter_files()" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [], + "source": [ + "#Clear Forces from the system\n", + "keepCMMotionRemover=True\n", + "j=0\n", + "for i, f in enumerate(s.getForces()):\n", + " if keepCMMotionRemover and i == 0 and f.__class__ == simtk.openmm.CMMotionRemover:\n", + " # print('Kept ', f.__class__)\n", + " j += 1\n", + " continue\n", + " else:\n", + " # print('Removed ', f.__class__)\n", + " s.removeForce(j)\n", + "if keepCMMotionRemover == False:\n", + " assert len(s.getForces()) == 0, 'Not all the forces were removed'\n", + "else:\n", + " assert len(s.getForces()) <= 1, 'Not all the forces were removed'\n" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Bond\n", + "Angle\n", + "Stacking\n", + "Dihedral\n", + "BasePair\n", + "CrossStacking\n", + "Exclusion\n", + "Electrostatics\n", + "ExclusionProteinDNA\n", + "ElectrostaticsProteinDNA\n", + "Connectivity\n", + "Chain\n", + "Chi\n", + "Excl\n", + "1205\n", + "1844\n", + "rama\n", + "rama_pro\n", + "contact\n", + "Number of atom: 1171 Number of residue: 179\n", + "Contact cutoff 1.0 nm\n", + "NonbondedMethod: 1\n", + "0\n", + "639\n", + "frag\n", + "Loading Fragment files(Gro files)\n", + "Saving fragment table as npy file to speed up future calculation.\n", + "All gro files information have been stored in the ./single_frags.npy. \n", + "You might want to set the 'UseSavedFragTable'=True to speed up the loading next time. \n", + "But be sure to remove the .npy file if you modify the .mem file. otherwise it will keep using the old frag memeory.\n", + "beta1\n", + "beta_1 term ON\n", + "beta2\n", + "beta_2 term ON\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/cab22/Programs/anaconda3/envs/py36/lib/python3.6/site-packages/numpy/core/_asarray.py:136: VisibleDeprecationWarning: Creating an ndarray from ragged nested sequences (which is a list-or-tuple of lists-or-tuples-or ndarrays with different lengths or shapes) is deprecated. If you meant to do this, you must specify 'dtype=object' when creating the ndarray\n", + " return array(a, dtype, copy=False, order=order, subok=True)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "beta3\n", + "beta_3 term ON\n", + "pap1\n", + "pap_1 term ON\n", + "No ssweight given, assume all zero\n", + "pap2\n", + "pap_2 term ON\n", + "No ssweight given, assume all zero\n" + ] + } + ], + "source": [ + "#Initialize the force dictionary \n", + "forces={}\n", + "for i in range(s.getNumForces()):\n", + " force = s.getForce(i)\n", + " force_name=\"CMMotionRemover\"\n", + "\n", + "#Add 3SPN2 forces\n", + "for force_name in open3SPN2.forces:\n", + " print(force_name)\n", + " force = open3SPN2.forces[force_name](dna)\n", + " if force_name in ['BasePair','CrossStacking']:\n", + " force.addForce(s)\n", + " else:\n", + " s.addForce(force)\n", + " forces.update({force_name:force})\n", + "\n", + "#Add AWSEM forces\n", + "openAWSEMforces = dict(Connectivity=ffAWSEM.functionTerms.basicTerms.con_term,\n", + " Chain=ffAWSEM.functionTerms.basicTerms.chain_term,\n", + " Chi=ffAWSEM.functionTerms.basicTerms.chi_term,\n", + " Excl=ffAWSEM.functionTerms.basicTerms.excl_term,\n", + " rama=ffAWSEM.functionTerms.basicTerms.rama_term,\n", + " rama_pro=ffAWSEM.functionTerms.basicTerms.rama_proline_term,\n", + " contact=ffAWSEM.functionTerms.contactTerms.contact_term,\n", + " frag = partial(ffAWSEM.functionTerms.templateTerms.fragment_memory_term, \n", + " frag_file_list_file=\"./single_frags.mem\", \n", + " npy_frag_table=\"./single_frags.npy\", \n", + " UseSavedFragTable=False, \n", + " k_fm=0.04184/3),\n", + " beta1 = ffAWSEM.functionTerms.hydrogenBondTerms.beta_term_1,\n", + " beta2 = ffAWSEM.functionTerms.hydrogenBondTerms.beta_term_2,\n", + " beta3 = ffAWSEM.functionTerms.hydrogenBondTerms.beta_term_3,\n", + " pap1 = ffAWSEM.functionTerms.hydrogenBondTerms.pap_term_1,\n", + " pap2 = ffAWSEM.functionTerms.hydrogenBondTerms.pap_term_2,\n", + " )\n", + "protein.setup_virtual_sites(s)\n", + "\n", + "#Add DNA-protein interaction forces\n", + "for force_name in open3SPN2.protein_dna_forces:\n", + " print(force_name)\n", + " force = open3SPN2.protein_dna_forces[force_name](dna,protein)\n", + " s.addForce(force)\n", + " forces.update({force_name: force})\n", + "\n", + "#Fix exclussions\n", + "for force_name in openAWSEMforces:\n", + " print(force_name)\n", + " if force_name in ['contact']:\n", + " force = openAWSEMforces[force_name](protein, withExclusion=False,periodic=False)\n", + " print(force.getNumExclusions())\n", + " open3SPN2.addNonBondedExclusions(dna,force)\n", + " print(force.getNumExclusions())\n", + " elif force_name in ['Excl']:\n", + " force = openAWSEMforces[force_name](protein)\n", + " print(force.getNumExclusions())\n", + " open3SPN2.addNonBondedExclusions(dna,force)\n", + " print(force.getNumExclusions())\n", + " else:\n", + " force = openAWSEMforces[force_name](protein)\n", + " s.addForce(force)\n", + " forces.update({force_name: force})" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "-899.1475830078125\n" + ] + } + ], + "source": [ + "# Set up the simulation\n", + "temperature=300 * simtk.openmm.unit.kelvin\n", + "platform_name='OpenCL' #'Reference','CPU','CUDA', 'OpenCL'\n", + "\n", + "integrator = simtk.openmm.LangevinIntegrator(temperature, 1 / simtk.openmm.unit.picosecond, 2 * simtk.openmm.unit.femtoseconds)\n", + "platform = simtk.openmm.Platform.getPlatformByName(platform_name)\n", + "simulation = simtk.openmm.app.Simulation(top,s, integrator, platform)\n", + "simulation.context.setPositions(coord)\n", + "energy_unit=simtk.openmm.unit.kilojoule_per_mole\n", + "state = simulation.context.getState(getEnergy=True)\n", + "energy = state.getPotentialEnergy().value_in_unit(energy_unit)\n", + "print(energy)" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "TotalEnergy -899.147583 kJ/mol\n", + "Bond 327.558105 kJ/mol\n", + "Angle 973.859009 kJ/mol\n", + "Stacking 203.565979 kJ/mol\n", + "Dihedral -385.277161 kJ/mol\n", + "BasePair -284.232208 kJ/mol\n", + "CrossStacking -47.586143 kJ/mol\n", + "Exclusion 23.991552 kJ/mol\n", + "Electrostatics 23.268274 kJ/mol\n", + "ExclusionProteinDNA 296.033508 kJ/mol\n", + "ElectrostaticsProteinDNA -10.459805 kJ/mol\n", + "Connectivity 1899.296875 kJ/mol\n", + "Chain 1899.296875 kJ/mol\n", + "Chi 1899.296875 kJ/mol\n", + "Excl 1899.296875 kJ/mol\n", + "rama -1363.522705 kJ/mol\n", + "rama_pro -1363.522705 kJ/mol\n", + "contact -1041.547729 kJ/mol\n", + "frag -1213.29834 kJ/mol\n", + "beta1 -300.796692 kJ/mol\n", + "beta2 -300.796692 kJ/mol\n", + "beta3 -300.796692 kJ/mol\n", + "pap1 0.0 kJ/mol\n", + "pap2 0.0 kJ/mol\n" + ] + } + ], + "source": [ + "#Obtain total energy\n", + "\n", + "energy_unit=simtk.openmm.unit.kilojoule_per_mole\n", + "state = simulation.context.getState(getEnergy=True)\n", + "energy = state.getPotentialEnergy().value_in_unit(energy_unit)\n", + "print('TotalEnergy',round(energy,6),energy_unit.get_symbol())\n", + "\n", + "#Obtain detailed energy\n", + "\n", + "energies = {}\n", + "for force_name, force in forces.items():\n", + " group=force.getForceGroup()\n", + " state = simulation.context.getState(getEnergy=True, groups=2**group)\n", + " energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit)\n", + "\n", + "for force_name in forces.keys():\n", + " print(force_name, round(energies[force_name],6),energy_unit.get_symbol())" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": {}, + "outputs": [], + "source": [ + "#Add simulation reporters\n", + "dcd_reporter=simtk.openmm.app.DCDReporter(f'output.dcd', 1000)\n", + "energy_reporter=simtk.openmm.app.StateDataReporter(sys.stdout, 1000, step=True,time=True,\n", + " potentialEnergy=True, temperature=True)\n", + "simulation.reporters.append(dcd_reporter)\n", + "simulation.reporters.append(energy_reporter)" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "#\"Step\",\"Time (ps)\",\"Potential Energy (kJ/mole)\",\"Temperature (K)\"\n", + "1000,2.0000000000000013,-3530.608154296875,290.88146099862456\n", + "2000,3.999999999999781,-3319.03369140625,302.9093539922764\n", + "3000,5.999999999999561,-3443.765625,304.4729979039714\n", + "4000,7.999999999999341,-3305.24365234375,314.4807096480951\n", + "5000,10.000000000000009,-3352.027587890625,305.7891241337078\n", + "6000,12.000000000000677,-3452.0576171875,304.8535024442824\n", + "7000,14.000000000001345,-3501.574462890625,304.2466357884671\n", + "8000,16.00000000000201,-3526.40625,309.9843163255696\n", + "9000,18.000000000000902,-3427.978515625,303.71922273330904\n", + "10000,19.999999999999794,-3233.651123046875,287.7602081414227\n" + ] + } + ], + "source": [ + "#Run simulation\n", + "simulation.minimizeEnergy()\n", + "simulation.context.setVelocitiesToTemperature(temperature)\n", + "simulation.step(10000)" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Bond 78.226036 kJ/mol\n", + "Angle 158.129898 kJ/mol\n", + "Stacking -425.946625 kJ/mol\n", + "Dihedral -459.438263 kJ/mol\n", + "BasePair -250.990784 kJ/mol\n", + "CrossStacking -52.840195 kJ/mol\n", + "Exclusion 3.04963 kJ/mol\n", + "Electrostatics 23.869045 kJ/mol\n", + "ExclusionProteinDNA -7.741285 kJ/mol\n", + "ElectrostaticsProteinDNA -7.384644 kJ/mol\n", + "Connectivity 1660.876465 kJ/mol\n", + "Chain 1660.876343 kJ/mol\n", + "Chi 1660.876343 kJ/mol\n", + "Excl 1660.876465 kJ/mol\n", + "rama -1479.883545 kJ/mol\n", + "rama_pro -1479.883545 kJ/mol\n", + "contact -1388.324951 kJ/mol\n", + "frag -937.700623 kJ/mol\n", + "beta1 -147.550629 kJ/mol\n", + "beta2 -147.550629 kJ/mol\n", + "beta3 -147.550629 kJ/mol\n", + "pap1 -0.000152 kJ/mol\n", + "pap2 -0.000152 kJ/mol\n" + ] + } + ], + "source": [ + "#Get the detailed energy after the simulation\n", + "energies = {}\n", + "for force_name, force in forces.items():\n", + " group=force.getForceGroup()\n", + " state = simulation.context.getState(getEnergy=True, groups=2**group)\n", + " energies[force_name] =state.getPotentialEnergy().value_in_unit(energy_unit)\n", + "\n", + "for force_name in forces.keys():\n", + " print(force_name, round(energies[force_name],6),energy_unit.get_symbol())" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, 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+MET,ARG,4.850982118386482,3.7486342520271783,26,1.1023478663593038 +MET,ASP,4.528708459341527,3.6861138407374887,11,0.8425946186040387 +MET,PRO,4.691668572982881,3.902356502881215,14,0.7893120701016656 +MET,TRP,5.798814078492759,3.648853619665585,33,2.149960458827174 +MET,THR,4.653004743495749,3.790022312555044,29,0.8629824309407046 +MET,HIS,4.782898089847262,3.946083399171087,13,0.8368146906761753 +MET,GLU,5.335782789963371,3.8850962212319593,17,1.4506865687314119 +MET,LEU,5.567844476075033,4.074427710012764,144,1.4934167660622686 +MET,SER,4.918882551392285,3.827776652866626,14,1.0911058985256585 +MET,LYS,5.542030777814148,3.9346407116092568,18,1.607390066204891 +MET,VAL,5.300841270618797,3.913367674010056,56,1.387473596608741 +MET,PHE,5.63314765978272,3.926979712624471,108,1.706167947158249 +MET,ILE,4.879699110061296,3.8640545867102656,91,1.01564452335103 +MET,TYR,5.623239071591488,3.4081877687378372,56,2.215051302853651 +MET,GLN,4.590388891549803,3.8326179819191344,12,0.7577709096306684 +MET,ALA,4.093990075970731,3.408896671364164,45,0.6850934046065666 +MET,ASN,4.111721967451441,3.828985313128239,17,0.2827366543232017 +MET,MET,4.909245252486076,3.918445192396903,42,0.9908000600891729 +MET,CYS,4.957797305562399,3.8547166136187663,10,1.1030806919436325 +CYS,ARG,5.609640155464045,3.6992981895247214,13,1.9103419659393235 +CYS,ASP,4.5262107561102045,4.067627410494538,7,0.4585833456156667 +CYS,PRO,4.08838313222957,3.9469699544366033,8,0.14141317779296658 +CYS,TRP,5.118125320229931,3.5402191871086366,10,1.577906133121294 +CYS,THR,4.447779141927898,3.3987264893973803,8,1.0490526525305173 +CYS,HIS,4.552960216291799,3.4130165775331003,10,1.139943638758699 +CYS,GLU,4.75037493021539,3.4067212149751365,14,1.3436537152402535 +CYS,LEU,4.594529423858377,3.8748344715629712,80,0.7196949522954061 +CYS,SER,4.264125080665541,3.176515424815598,13,1.0876096558499428 +CYS,LYS,4.612569779404446,3.86974766613579,17,0.7428221132686557 +CYS,VAL,4.806346478245098,3.4797066873511535,33,1.3266397908939447 +CYS,PHE,5.073280277210612,3.524322719950452,43,1.5489575572601604 +CYS,ILE,4.978778603289647,3.5614646497079847,39,1.4173139535816621 +CYS,TYR,5.403670011707491,3.6791039107168313,38,1.7245661009906597 +CYS,GLN,4.433296681061407,3.5754968526379,19,0.8577998284235067 +CYS,ALA,3.9635970190741814,3.0152721090803287,30,0.9483249099938527 +CYS,ASN,4.147388419573817,3.668862700181706,5,0.4785257193921111 +CYS,MET,4.957797305562399,3.8547166136187663,10,1.1030806919436325 +CYS,CYS,2.3846281343955766,2.062640965053271,134,0.32198716934230553 diff --git a/examples/Protein_DNA/clean.pdb b/examples/Protein_DNA/clean.pdb new file mode 100644 index 0000000..3210af4 --- /dev/null +++ b/examples/Protein_DNA/clean.pdb @@ -0,0 +1,1171 @@ +ATOM 0 CA IPR 3 6 5.270 -12.723 21.493 0.00 0.00 C +ATOM 1 C IPR 3 6 5.637 -13.445 20.218 0.00 0.00 C +ATOM 2 O IPR 3 6 4.896 -13.511 19.292 0.00 0.00 O +ATOM 3 CB IPR 3 6 4.693 -13.774 22.447 0.00 0.00 B +ATOM 4 N NGP 3 7 6.796 -13.977 20.205 0.00 0.00 N +ATOM 5 H NGP 3 7 7.394 -13.924 20.952 0.00 0.00 H +ATOM 6 CA NGP 3 7 7.341 -14.715 19.077 0.00 0.00 C +ATOM 7 C NGP 3 7 6.775 -16.157 19.347 0.00 0.00 C +ATOM 8 O NGP 3 7 6.262 -16.454 20.395 0.00 0.00 O +ATOM 9 CB NGP 3 7 8.903 -14.785 19.111 0.00 0.00 B +ATOM 10 N NGP 3 8 6.886 -17.033 18.373 0.00 0.00 N +ATOM 11 H NGP 3 8 7.299 -16.794 17.529 0.00 0.00 H +ATOM 12 CA NGP 3 8 6.407 -18.471 18.425 0.00 0.00 C +ATOM 13 C NGP 3 8 7.404 -19.208 19.297 0.00 0.00 C +ATOM 14 O NGP 3 8 8.501 -18.777 19.535 0.00 0.00 O +ATOM 15 CB NGP 3 8 6.407 -19.138 17.043 0.00 0.00 B +ATOM 16 N NGP 3 9 6.988 -20.324 19.760 0.00 0.00 N +ATOM 17 H NGP 3 9 6.104 -20.672 19.568 0.00 0.00 H +ATOM 18 CA NGP 3 9 7.788 -21.186 20.616 0.00 0.00 C +ATOM 19 C NGP 3 9 9.129 -21.569 19.938 0.00 0.00 C +ATOM 20 O NGP 3 9 10.184 -21.578 20.520 0.00 0.00 O +ATOM 21 CB NGP 3 9 6.955 -22.428 21.032 0.00 0.00 B +ATOM 22 N NGP 3 10 9.052 -21.883 18.700 0.00 0.00 N +ATOM 23 H NGP 3 10 8.202 -21.877 18.232 0.00 0.00 H +ATOM 24 CA NGP 3 10 10.220 -22.280 17.866 0.00 0.00 C +ATOM 25 C NGP 3 10 11.185 -21.071 17.839 0.00 0.00 C +ATOM 26 O NGP 3 10 12.357 -21.214 18.055 0.00 0.00 O +ATOM 27 CB NGP 3 10 9.901 -22.880 16.484 0.00 0.00 B +ATOM 28 N NGP 3 11 10.655 -19.889 17.568 0.00 0.00 N +ATOM 29 H NGP 3 11 9.711 -19.774 17.395 0.00 0.00 H +ATOM 30 CA NGP 3 11 11.405 -18.596 17.492 0.00 0.00 C +ATOM 31 C NGP 3 11 12.111 -18.371 18.856 0.00 0.00 C +ATOM 32 O NGP 3 11 13.210 -17.967 18.979 0.00 0.00 O +ATOM 33 CB NGP 3 11 10.581 -17.352 17.121 0.00 0.00 B +ATOM 34 N NGP 3 12 11.447 -18.645 19.866 0.00 0.00 N +ATOM 35 H NGP 3 12 10.562 -18.971 19.767 0.00 0.00 H +ATOM 36 CA NGP 3 12 11.943 -18.498 21.261 0.00 0.00 C +ATOM 37 C NGP 3 12 13.122 -19.462 21.518 0.00 0.00 C +ATOM 38 O NGP 3 12 14.115 -19.136 22.130 0.00 0.00 O +ATOM 39 CB NGP 3 12 10.932 -18.522 22.404 0.00 0.00 B +ATOM 40 N NGP 3 13 12.978 -20.648 21.034 0.00 0.00 N +ATOM 41 H NGP 3 13 12.178 -20.912 20.541 0.00 0.00 H +ATOM 42 CA NGP 3 13 13.990 -21.724 21.167 0.00 0.00 C +ATOM 43 C NGP 3 13 15.250 -21.315 20.423 0.00 0.00 C +ATOM 44 O NGP 3 13 16.365 -21.455 20.934 0.00 0.00 O +ATOM 45 CB NGP 3 13 13.442 -23.067 20.676 0.00 0.00 B +ATOM 46 N NGP 3 14 15.034 -20.809 19.212 0.00 0.00 N +ATOM 47 H NGP 3 14 14.135 -20.697 18.801 0.00 0.00 H +ATOM 48 CA NGP 3 14 16.103 -20.351 18.324 0.00 0.00 C +ATOM 49 C NGP 3 14 16.926 -19.282 19.077 0.00 0.00 C +ATOM 50 O NGP 3 14 18.128 -19.295 19.084 0.00 0.00 O +ATOM 51 CB NGP 3 14 15.518 -19.785 17.007 0.00 0.00 B +ATOM 52 N NGP 3 15 16.241 -18.365 19.705 0.00 0.00 N +ATOM 53 H NGP 3 15 15.273 -18.355 19.700 0.00 0.00 H +ATOM 54 CA NGP 3 15 16.836 -17.246 20.488 0.00 0.00 C +ATOM 55 C NGP 3 15 17.630 -17.781 21.677 0.00 0.00 C +ATOM 56 O NGP 3 15 18.653 -17.306 21.999 0.00 0.00 O +ATOM 57 CB NGP 3 15 15.864 -16.173 20.939 0.00 0.00 B +ATOM 58 N NGP 3 16 17.127 -18.776 22.310 0.00 0.00 N +ATOM 59 H NGP 3 16 16.303 -19.160 22.051 0.00 0.00 H +ATOM 60 CA NGP 3 16 17.731 -19.437 23.479 0.00 0.00 C +ATOM 61 C NGP 3 16 19.042 -20.121 23.037 0.00 0.00 C +ATOM 62 O NGP 3 16 20.047 -20.042 23.693 0.00 0.00 O +ATOM 63 CB NGP 3 16 16.842 -20.369 24.331 0.00 0.00 B +ATOM 64 N NGP 3 17 18.995 -20.788 21.914 0.00 0.00 N +ATOM 65 H NGP 3 17 18.185 -20.852 21.386 0.00 0.00 H +ATOM 66 CA NGP 3 17 20.142 -21.517 21.309 0.00 0.00 C +ATOM 67 C NGP 3 17 21.233 -20.495 20.972 0.00 0.00 C +ATOM 68 O NGP 3 17 22.393 -20.665 21.320 0.00 0.00 O +ATOM 69 CB NGP 3 17 19.808 -22.360 20.092 0.00 0.00 B +ATOM 70 N NGP 3 18 20.824 -19.439 20.289 0.00 0.00 N +ATOM 71 H NGP 3 18 19.889 -19.302 20.009 0.00 0.00 H +ATOM 72 CA NGP 3 18 21.707 -18.335 19.861 0.00 0.00 C +ATOM 73 C NGP 3 18 22.472 -17.686 21.059 0.00 0.00 C +ATOM 74 O NGP 3 18 23.632 -17.535 21.090 0.00 0.00 O +ATOM 75 CB NGP 3 18 20.926 -17.295 19.040 0.00 0.00 B +ATOM 76 N NGP 3 19 21.788 -17.312 22.033 0.00 0.00 N +ATOM 77 H NGP 3 19 20.853 -17.435 22.009 0.00 0.00 H +ATOM 78 CA NGP 3 19 22.331 -16.668 23.275 0.00 0.00 C +ATOM 79 C NGP 3 19 23.299 -17.595 24.025 0.00 0.00 C +ATOM 80 O NGP 3 19 24.294 -17.165 24.573 0.00 0.00 O +ATOM 81 CB NGP 3 19 21.310 -16.040 24.196 0.00 0.00 B +ATOM 82 N NGP 3 20 22.975 -18.871 24.031 0.00 0.00 N +ATOM 83 H NGP 3 20 22.173 -19.219 23.590 0.00 0.00 H +ATOM 84 CA NGP 3 20 23.766 -19.932 24.693 0.00 0.00 C +ATOM 85 C NGP 3 20 25.113 -19.999 24.030 0.00 0.00 C +ATOM 86 O NGP 3 20 26.133 -20.139 24.665 0.00 0.00 O +ATOM 87 CB NGP 3 20 23.080 -21.285 24.686 0.00 0.00 B +ATOM 88 N NGP 3 21 25.080 -19.897 22.745 0.00 0.00 N +ATOM 89 H NGP 3 21 24.258 -19.785 22.234 0.00 0.00 H +ATOM 90 CA NGP 3 21 26.261 -19.936 21.914 0.00 0.00 C +ATOM 91 C NGP 3 21 27.165 -18.713 22.227 0.00 0.00 C +ATOM 92 O NGP 3 21 28.378 -18.770 22.447 0.00 0.00 O +ATOM 93 CB NGP 3 21 25.972 -20.111 20.421 0.00 0.00 B +ATOM 94 N NGP 3 22 26.538 -17.618 22.241 0.00 0.00 N +ATOM 95 H NGP 3 22 25.561 -17.573 22.065 0.00 0.00 H +ATOM 96 CA NGP 3 22 27.215 -16.330 22.519 0.00 0.00 C +ATOM 97 C NGP 3 22 27.856 -16.372 23.900 0.00 0.00 C +ATOM 98 O NGP 3 22 28.946 -15.965 24.116 0.00 0.00 O +ATOM 99 CB NGP 3 22 26.222 -15.125 22.434 0.00 0.00 B +ATOM 100 N NGP 3 23 27.148 -16.875 24.819 0.00 0.00 N +ATOM 101 H NGP 3 23 26.270 -17.204 24.646 0.00 0.00 H +ATOM 102 CA NGP 3 23 27.577 -17.007 26.212 0.00 0.00 C +ATOM 103 C NGP 3 23 28.786 -17.876 26.360 0.00 0.00 C +ATOM 104 O NGP 3 23 29.686 -17.674 27.110 0.00 0.00 O +ATOM 105 CB NGP 3 23 26.498 -17.320 27.299 0.00 0.00 B +ATOM 106 N NGP 3 24 28.773 -18.842 25.627 0.00 0.00 N +ATOM 107 H NGP 3 24 28.048 -19.006 25.023 0.00 0.00 H +ATOM 108 CA NGP 3 24 29.836 -19.793 25.617 0.00 0.00 C +ATOM 109 C NGP 3 24 31.147 -19.427 24.885 0.00 0.00 C +ATOM 110 O NGP 3 24 32.226 -19.789 25.266 0.00 0.00 O +ATOM 111 CB NGP 3 24 29.274 -21.022 25.068 0.00 0.00 B +ATOM 112 N NGP 3 25 31.017 -18.703 23.833 0.00 0.00 N +ATOM 113 H NGP 3 25 30.148 -18.411 23.527 0.00 0.00 H +ATOM 114 CA NGP 3 25 32.147 -18.241 22.986 0.00 0.00 C +ATOM 115 C NGP 3 25 32.611 -16.831 23.126 0.00 0.00 C +ATOM 116 O NGP 3 25 33.548 -16.415 22.591 0.00 0.00 O +ATOM 117 CB NGP 3 25 31.770 -18.360 21.544 0.00 0.00 B +ATOM 118 N NGP 3 26 31.928 -16.118 23.859 0.00 0.00 N +ATOM 119 H NGP 3 26 31.174 -16.454 24.291 0.00 0.00 H +ATOM 120 CA NGP 3 26 32.206 -14.738 24.121 0.00 0.00 C +ATOM 121 C NGP 3 26 33.633 -14.395 24.548 0.00 0.00 C +ATOM 122 O NGP 3 26 34.296 -13.531 24.077 0.00 0.00 O +ATOM 123 CB NGP 3 26 31.193 -13.964 24.912 0.00 0.00 B +ATOM 124 N NGP 3 27 34.076 -15.098 25.448 0.00 0.00 N +ATOM 125 H NGP 3 27 33.543 -15.795 25.828 0.00 0.00 H +ATOM 126 CA NGP 3 27 35.418 -14.929 25.995 0.00 0.00 C +ATOM 127 C NGP 3 27 36.508 -15.179 24.945 0.00 0.00 C +ATOM 128 O NGP 3 27 37.314 -14.373 24.623 0.00 0.00 O +ATOM 129 CB NGP 3 27 35.615 -15.437 27.414 0.00 0.00 B +ATOM 130 N NGP 3 28 36.505 -16.313 24.431 0.00 0.00 N +ATOM 131 H NGP 3 28 35.856 -16.963 24.692 0.00 0.00 H +ATOM 132 CA NGP 3 28 37.464 -16.749 23.406 0.00 0.00 C +ATOM 133 C NGP 3 28 37.511 -15.843 22.158 0.00 0.00 C +ATOM 134 O NGP 3 28 38.529 -15.589 21.582 0.00 0.00 O +ATOM 135 CB NGP 3 28 37.364 -18.241 23.027 0.00 0.00 B +ATOM 136 N NGP 3 29 36.385 -15.370 21.766 0.00 0.00 N +ATOM 137 H NGP 3 29 35.566 -15.575 22.231 0.00 0.00 H +ATOM 138 CA NGP 3 29 36.211 -14.480 20.589 0.00 0.00 C +ATOM 139 C NGP 3 29 36.302 -12.971 20.966 0.00 0.00 C +ATOM 140 O NGP 3 29 36.283 -12.124 20.114 0.00 0.00 O +ATOM 141 CB NGP 3 29 34.829 -14.724 19.860 0.00 0.00 B +ATOM 142 N IGL 3 30 36.403 -12.671 22.261 0.00 0.00 N +ATOM 143 H IGL 3 30 36.420 -13.354 22.949 0.00 0.00 H +ATOM 144 CA IGL 3 30 36.501 -11.282 22.840 0.00 0.00 C +ATOM 145 C IGL 3 30 35.289 -10.402 22.452 0.00 0.00 C +ATOM 146 O IGL 3 30 35.392 -9.272 22.115 0.00 0.00 O +ATOM 147 N NGP 3 31 34.150 -10.957 22.513 0.00 0.00 N +ATOM 148 H NGP 3 31 34.068 -11.869 22.786 0.00 0.00 H +ATOM 149 CA NGP 3 31 32.862 -10.286 22.182 0.00 0.00 C +ATOM 150 C NGP 3 31 32.029 -9.725 23.351 0.00 0.00 C +ATOM 151 O NGP 3 31 32.189 -10.067 24.478 0.00 0.00 O +ATOM 152 CB NGP 3 31 31.945 -11.327 21.495 0.00 0.00 B +ATOM 153 N NGP 3 32 31.145 -8.860 23.046 0.00 0.00 N +ATOM 154 H NGP 3 32 31.018 -8.585 22.138 0.00 0.00 H +ATOM 155 CA NGP 3 32 30.241 -8.200 24.018 0.00 0.00 C +ATOM 156 C NGP 3 32 29.041 -7.898 23.115 0.00 0.00 C +ATOM 157 O NGP 3 32 29.098 -7.904 21.993 0.00 0.00 O +ATOM 158 CB NGP 3 32 30.777 -6.916 24.645 0.00 0.00 B +ATOM 159 N NGP 3 33 27.963 -7.638 23.640 0.00 0.00 N +ATOM 160 H NGP 3 33 27.918 -7.634 24.545 0.00 0.00 H +ATOM 161 CA NGP 3 33 26.698 -7.322 22.942 0.00 0.00 C +ATOM 162 C NGP 3 33 26.944 -6.098 21.995 0.00 0.00 C +ATOM 163 O NGP 3 33 26.498 -6.031 20.896 0.00 0.00 O +ATOM 164 CB NGP 3 33 25.366 -7.198 23.690 0.00 0.00 B +ATOM 165 N NGP 3 34 27.663 -5.142 22.456 0.00 0.00 N +ATOM 166 H NGP 3 34 28.024 -5.196 23.343 0.00 0.00 H +ATOM 167 CA NGP 3 34 28.016 -3.880 21.708 0.00 0.00 C +ATOM 168 C NGP 3 34 28.928 -4.128 20.494 0.00 0.00 C +ATOM 169 O NGP 3 34 28.749 -3.614 19.460 0.00 0.00 O +ATOM 170 CB NGP 3 34 28.727 -2.803 22.493 0.00 0.00 B +ATOM 171 N NGP 3 35 29.904 -4.926 20.658 0.00 0.00 N +ATOM 172 H NGP 3 35 30.049 -5.341 21.493 0.00 0.00 H +ATOM 173 CA NGP 3 35 30.893 -5.297 19.618 0.00 0.00 C +ATOM 174 C NGP 3 35 30.215 -6.121 18.512 0.00 0.00 C +ATOM 175 O NGP 3 35 30.440 -5.996 17.351 0.00 0.00 O +ATOM 176 CB NGP 3 35 32.156 -5.976 20.105 0.00 0.00 B +ATOM 177 N NGP 3 36 29.387 -6.960 18.912 0.00 0.00 N +ATOM 178 H NGP 3 36 29.207 -7.061 19.849 0.00 0.00 H +ATOM 179 CA NGP 3 36 28.630 -7.847 18.012 0.00 0.00 C +ATOM 180 C NGP 3 36 27.745 -6.848 17.227 0.00 0.00 C +ATOM 181 O NGP 3 36 27.673 -6.863 16.040 0.00 0.00 O +ATOM 182 CB NGP 3 36 27.739 -8.970 18.614 0.00 0.00 B +ATOM 183 N NGP 3 37 27.083 -5.988 17.927 0.00 0.00 N +ATOM 184 H NGP 3 37 27.142 -5.977 18.885 0.00 0.00 H +ATOM 185 CA NGP 3 37 26.175 -4.943 17.367 0.00 0.00 C +ATOM 186 C NGP 3 37 26.961 -4.081 16.340 0.00 0.00 C +ATOM 187 O NGP 3 37 26.495 -3.842 15.269 0.00 0.00 O +ATOM 188 CB NGP 3 37 25.504 -4.051 18.398 0.00 0.00 B +ATOM 189 N NGP 3 38 28.161 -3.627 16.702 0.00 0.00 N +ATOM 190 H NGP 3 38 28.538 -3.820 17.566 0.00 0.00 H +ATOM 191 CA NGP 3 38 29.082 -2.780 15.864 0.00 0.00 C +ATOM 192 C NGP 3 38 29.296 -3.510 14.572 0.00 0.00 C +ATOM 193 O NGP 3 38 29.145 -2.938 13.499 0.00 0.00 O +ATOM 194 CB NGP 3 38 30.468 -2.340 16.395 0.00 0.00 B +ATOM 195 N NGP 3 39 29.651 -4.782 14.712 0.00 0.00 N +ATOM 196 H NGP 3 39 29.774 -5.243 15.578 0.00 0.00 H +ATOM 197 CA NGP 3 39 29.907 -5.668 13.599 0.00 0.00 C +ATOM 198 C NGP 3 39 28.725 -5.928 12.620 0.00 0.00 C +ATOM 199 O NGP 3 39 28.856 -6.245 11.491 0.00 0.00 O +ATOM 200 CB NGP 3 39 30.388 -7.024 14.114 0.00 0.00 B +ATOM 201 N NGP 3 40 27.579 -5.785 13.088 0.00 0.00 N +ATOM 202 H NGP 3 40 27.475 -5.530 13.999 0.00 0.00 H +ATOM 203 CA NGP 3 40 26.317 -5.987 12.313 0.00 0.00 C +ATOM 204 C NGP 3 40 25.678 -4.695 11.864 0.00 0.00 C +ATOM 205 O NGP 3 40 24.664 -4.643 11.187 0.00 0.00 O +ATOM 206 CB NGP 3 40 25.241 -6.784 13.051 0.00 0.00 B +ATOM 207 N IGL 3 41 26.302 -3.665 12.261 0.00 0.00 N +ATOM 208 H IGL 3 41 27.120 -3.707 12.807 0.00 0.00 H +ATOM 209 CA IGL 3 41 25.856 -2.329 11.940 0.00 0.00 C +ATOM 210 C IGL 3 41 24.630 -1.882 12.684 0.00 0.00 C +ATOM 211 O IGL 3 41 23.841 -1.185 12.290 0.00 0.00 O +ATOM 212 N NGP 3 42 24.502 -2.303 13.763 0.00 0.00 N +ATOM 213 H NGP 3 42 25.139 -2.865 14.082 0.00 0.00 H +ATOM 214 CA NGP 3 42 23.395 -1.989 14.625 0.00 0.00 C +ATOM 215 C NGP 3 42 23.830 -1.529 16.035 0.00 0.00 C +ATOM 216 O NGP 3 42 24.945 -1.318 16.286 0.00 0.00 O +ATOM 217 CB NGP 3 42 22.198 -2.928 14.469 0.00 0.00 B +ATOM 218 N IGL 3 43 22.919 -1.383 16.937 0.00 0.00 N +ATOM 219 H IGL 3 43 22.021 -1.554 16.735 0.00 0.00 H +ATOM 220 CA IGL 3 43 23.128 -0.950 18.352 0.00 0.00 C +ATOM 221 C IGL 3 43 22.958 -2.126 19.358 0.00 0.00 C +ATOM 222 O IGL 3 43 22.303 -3.097 19.117 0.00 0.00 O +ATOM 223 N NGP 3 44 23.566 -2.003 20.483 0.00 0.00 N +ATOM 224 H NGP 3 44 24.095 -1.220 20.678 0.00 0.00 H +ATOM 225 CA NGP 3 44 23.531 -3.017 21.584 0.00 0.00 C +ATOM 226 C NGP 3 44 22.099 -3.469 21.881 0.00 0.00 C +ATOM 227 O NGP 3 44 21.843 -4.651 22.008 0.00 0.00 O +ATOM 228 CB NGP 3 44 24.216 -2.519 22.839 0.00 0.00 B +ATOM 229 N NGP 3 45 21.185 -2.494 21.987 0.00 0.00 N +ATOM 230 H NGP 3 45 21.392 -1.541 21.886 0.00 0.00 H +ATOM 231 CA NGP 3 45 19.747 -2.707 22.269 0.00 0.00 C +ATOM 232 C NGP 3 45 19.124 -3.680 21.271 0.00 0.00 C +ATOM 233 O NGP 3 45 18.391 -4.579 21.619 0.00 0.00 O +ATOM 234 CB NGP 3 45 18.988 -1.398 22.040 0.00 0.00 B +ATOM 235 N IGL 3 46 19.441 -3.470 20.031 0.00 0.00 N +ATOM 236 H IGL 3 46 20.033 -2.745 19.752 0.00 0.00 H +ATOM 237 CA IGL 3 46 18.951 -4.288 18.914 0.00 0.00 C +ATOM 238 C IGL 3 46 19.429 -5.719 18.979 0.00 0.00 C +ATOM 239 O IGL 3 46 18.719 -6.647 18.708 0.00 0.00 O +ATOM 240 N NGP 3 47 20.646 -5.863 19.344 0.00 0.00 N +ATOM 241 H NGP 3 47 21.219 -5.114 19.563 0.00 0.00 H +ATOM 242 CA NGP 3 47 21.299 -7.152 19.470 0.00 0.00 C +ATOM 243 C NGP 3 47 20.691 -7.894 20.669 0.00 0.00 C +ATOM 244 O NGP 3 47 20.336 -9.042 20.637 0.00 0.00 O +ATOM 245 CB NGP 3 47 22.820 -6.991 19.561 0.00 0.00 B +ATOM 246 N IGL 3 48 20.585 -7.204 21.719 0.00 0.00 N +ATOM 247 H IGL 3 48 20.872 -6.279 21.746 0.00 0.00 H +ATOM 248 CA IGL 3 48 20.028 -7.727 22.976 0.00 0.00 C +ATOM 249 C IGL 3 48 18.602 -8.274 22.717 0.00 0.00 C +ATOM 250 O IGL 3 48 18.221 -9.288 23.182 0.00 0.00 O +ATOM 251 N NGP 3 49 17.838 -7.574 21.966 0.00 0.00 N +ATOM 252 H NGP 3 49 18.146 -6.757 21.592 0.00 0.00 H +ATOM 253 CA NGP 3 49 16.434 -7.923 21.594 0.00 0.00 C +ATOM 254 C NGP 3 49 16.362 -9.272 20.883 0.00 0.00 C +ATOM 255 O NGP 3 49 15.476 -10.075 21.109 0.00 0.00 O +ATOM 256 CB NGP 3 49 15.720 -6.889 20.751 0.00 0.00 B +ATOM 257 N NGP 3 50 17.316 -9.488 20.025 0.00 0.00 N +ATOM 258 H NGP 3 50 18.031 -8.841 19.843 0.00 0.00 H +ATOM 259 CA NGP 3 50 17.434 -10.719 19.233 0.00 0.00 C +ATOM 260 C NGP 3 50 17.811 -11.871 20.163 0.00 0.00 C +ATOM 261 O NGP 3 50 17.201 -12.885 20.173 0.00 0.00 O +ATOM 262 CB NGP 3 50 18.427 -10.690 18.043 0.00 0.00 B +ATOM 263 N NGP 3 51 18.828 -11.679 20.936 0.00 0.00 N +ATOM 264 H NGP 3 51 19.320 -10.862 20.929 0.00 0.00 H +ATOM 265 CA NGP 3 51 19.353 -12.658 21.903 0.00 0.00 C +ATOM 266 C NGP 3 51 18.346 -13.072 22.940 0.00 0.00 C +ATOM 267 O NGP 3 51 18.316 -14.178 23.387 0.00 0.00 O +ATOM 268 CB NGP 3 51 20.569 -12.218 22.739 0.00 0.00 B +ATOM 269 N NGP 3 52 17.532 -12.152 23.302 0.00 0.00 N +ATOM 270 H NGP 3 52 17.557 -11.260 22.942 0.00 0.00 H +ATOM 271 CA NGP 3 52 16.488 -12.341 24.285 0.00 0.00 C +ATOM 272 C NGP 3 52 15.075 -12.765 23.873 0.00 0.00 C +ATOM 273 O NGP 3 52 14.132 -12.838 24.615 0.00 0.00 O +ATOM 274 CB NGP 3 52 16.500 -11.244 25.355 0.00 0.00 B +ATOM 275 N IGL 3 53 14.966 -13.038 22.676 0.00 0.00 N +ATOM 276 H IGL 3 53 15.727 -12.979 22.078 0.00 0.00 H +ATOM 277 CA IGL 3 53 13.698 -13.463 22.083 0.00 0.00 C +ATOM 278 C IGL 3 53 12.621 -12.407 22.166 0.00 0.00 C +ATOM 279 O IGL 3 53 11.486 -12.708 22.435 0.00 0.00 O +ATOM 280 N NGP 3 54 13.014 -11.172 21.927 0.00 0.00 N +ATOM 281 H NGP 3 54 13.930 -10.929 21.711 0.00 0.00 H +ATOM 282 CA NGP 3 54 12.139 -10.004 21.954 0.00 0.00 C +ATOM 283 C NGP 3 54 11.704 -9.727 20.472 0.00 0.00 C +ATOM 284 O NGP 3 54 10.565 -9.631 20.163 0.00 0.00 O +ATOM 285 CB NGP 3 54 12.678 -8.701 22.575 0.00 0.00 B +ATOM 286 N NGP 3 55 12.643 -9.604 19.578 0.00 0.00 N +ATOM 287 H NGP 3 55 13.562 -9.682 19.828 0.00 0.00 H +ATOM 288 CA NGP 3 55 12.438 -9.336 18.100 0.00 0.00 C +ATOM 289 C NGP 3 55 12.821 -10.616 17.359 0.00 0.00 C +ATOM 290 O NGP 3 55 13.665 -11.295 17.698 0.00 0.00 O +ATOM 291 CB NGP 3 55 13.316 -8.234 17.500 0.00 0.00 B +ATOM 292 N NGP 3 56 12.177 -10.918 16.347 0.00 0.00 N +ATOM 293 H NGP 3 56 11.496 -10.371 16.075 0.00 0.00 H +ATOM 294 CA NGP 3 56 12.391 -12.104 15.500 0.00 0.00 C +ATOM 295 C NGP 3 56 13.706 -12.008 14.627 0.00 0.00 C +ATOM 296 O NGP 3 56 14.070 -10.994 14.116 0.00 0.00 O +ATOM 297 CB NGP 3 56 11.229 -12.461 14.572 0.00 0.00 B +ATOM 298 N NGP 3 57 14.397 -13.091 14.478 0.00 0.00 N +ATOM 299 H NGP 3 57 14.104 -13.910 14.891 0.00 0.00 H +ATOM 300 CA NGP 3 57 15.688 -13.213 13.679 0.00 0.00 C +ATOM 301 C NGP 3 57 15.084 -13.423 12.255 0.00 0.00 C +ATOM 302 O NGP 3 57 14.027 -13.974 12.084 0.00 0.00 O +ATOM 303 CB NGP 3 57 16.504 -14.531 13.851 0.00 0.00 B +ATOM 304 N NGP 3 58 15.786 -12.967 11.250 0.00 0.00 N +ATOM 305 H NGP 3 58 16.639 -12.523 11.389 0.00 0.00 H +ATOM 306 CA NGP 3 58 15.387 -13.065 9.802 0.00 0.00 C +ATOM 307 C NGP 3 58 16.700 -13.734 9.229 0.00 0.00 C +ATOM 308 O NGP 3 58 17.690 -13.839 9.890 0.00 0.00 O +ATOM 309 CB NGP 3 58 15.064 -11.783 9.061 0.00 0.00 B +ATOM 310 N NGP 3 59 16.673 -14.179 7.988 0.00 0.00 N +ATOM 311 H NGP 3 59 15.875 -14.094 7.456 0.00 0.00 H +ATOM 312 CA NGP 3 59 17.825 -14.853 7.246 0.00 0.00 C +ATOM 313 C NGP 3 59 19.172 -14.086 7.224 0.00 0.00 C +ATOM 314 O NGP 3 59 20.219 -14.625 7.466 0.00 0.00 O +ATOM 315 CB NGP 3 59 17.450 -15.343 5.852 0.00 0.00 B +ATOM 316 N NGP 3 60 19.108 -12.822 6.929 0.00 0.00 N +ATOM 317 H NGP 3 60 18.264 -12.388 6.734 0.00 0.00 H +ATOM 318 CA NGP 3 60 20.283 -11.904 6.853 0.00 0.00 C +ATOM 319 C NGP 3 60 21.049 -11.793 8.200 0.00 0.00 C +ATOM 320 O NGP 3 60 22.231 -12.073 8.305 0.00 0.00 O +ATOM 321 CB NGP 3 60 19.939 -10.471 6.328 0.00 0.00 B +ATOM 322 N NGP 3 61 20.339 -11.380 9.217 0.00 0.00 N +ATOM 323 H NGP 3 61 19.386 -11.155 9.133 0.00 0.00 H +ATOM 324 CA NGP 3 61 20.878 -11.203 10.599 0.00 0.00 C +ATOM 325 C NGP 3 61 21.374 -12.510 11.168 0.00 0.00 C +ATOM 326 O NGP 3 61 22.340 -12.573 11.833 0.00 0.00 O +ATOM 327 CB NGP 3 61 19.880 -10.679 11.630 0.00 0.00 B +ATOM 328 N NGP 3 62 20.686 -13.541 10.887 0.00 0.00 N +ATOM 329 H NGP 3 62 19.907 -13.491 10.351 0.00 0.00 H +ATOM 330 CA NGP 3 62 20.991 -14.890 11.335 0.00 0.00 C +ATOM 331 C NGP 3 62 22.381 -15.259 10.695 0.00 0.00 C +ATOM 332 O NGP 3 62 23.306 -15.728 11.345 0.00 0.00 O +ATOM 333 CB NGP 3 62 19.920 -15.940 11.053 0.00 0.00 B +ATOM 334 N NGP 3 63 22.492 -15.033 9.410 0.00 0.00 N +ATOM 335 H NGP 3 63 21.746 -14.656 8.886 0.00 0.00 H +ATOM 336 CA NGP 3 63 23.738 -15.315 8.600 0.00 0.00 C +ATOM 337 C NGP 3 63 24.924 -14.514 9.170 0.00 0.00 C +ATOM 338 O NGP 3 63 25.970 -14.978 9.324 0.00 0.00 O +ATOM 339 CB NGP 3 63 23.592 -15.162 7.092 0.00 0.00 B +ATOM 340 N NGP 3 64 24.724 -13.307 9.476 0.00 0.00 N +ATOM 341 H NGP 3 64 23.881 -12.934 9.352 0.00 0.00 H +ATOM 342 CA NGP 3 64 25.731 -12.370 10.037 0.00 0.00 C +ATOM 343 C NGP 3 64 26.217 -12.897 11.406 0.00 0.00 C +ATOM 344 O NGP 3 64 27.430 -13.033 11.670 0.00 0.00 O +ATOM 345 CB NGP 3 64 25.244 -10.934 10.374 0.00 0.00 B +ATOM 346 N NGP 3 65 25.237 -13.185 12.258 0.00 0.00 N +ATOM 347 H NGP 3 65 24.260 -13.076 12.046 0.00 0.00 H +ATOM 348 CA NGP 3 65 25.478 -13.704 13.628 0.00 0.00 C +ATOM 349 C NGP 3 65 26.309 -14.994 13.594 0.00 0.00 C +ATOM 350 O NGP 3 65 27.243 -15.176 14.376 0.00 0.00 O +ATOM 351 CB NGP 3 65 24.126 -13.813 14.419 0.00 0.00 B +ATOM 352 N NGP 3 66 25.939 -15.875 12.668 0.00 0.00 N +ATOM 353 H NGP 3 66 25.187 -15.729 12.037 0.00 0.00 H +ATOM 354 CA NGP 3 66 26.601 -17.180 12.460 0.00 0.00 C +ATOM 355 C NGP 3 66 28.085 -16.914 12.173 0.00 0.00 C +ATOM 356 O NGP 3 66 28.966 -17.470 12.752 0.00 0.00 O +ATOM 357 CB NGP 3 66 25.959 -17.973 11.330 0.00 0.00 B +ATOM 358 N NGP 3 67 28.326 -16.053 11.267 0.00 0.00 N +ATOM 359 H NGP 3 67 27.617 -15.606 10.800 0.00 0.00 H +ATOM 360 CA NGP 3 67 29.680 -15.654 10.840 0.00 0.00 C +ATOM 361 C NGP 3 67 30.459 -15.019 12.012 0.00 0.00 C +ATOM 362 O NGP 3 67 31.554 -15.324 12.269 0.00 0.00 O +ATOM 363 CB NGP 3 67 29.724 -14.709 9.647 0.00 0.00 B +ATOM 364 N NGP 3 68 29.862 -14.135 12.706 0.00 0.00 N +ATOM 365 H NGP 3 68 28.981 -13.890 12.499 0.00 0.00 H +ATOM 366 CA NGP 3 68 30.435 -13.406 13.872 0.00 0.00 C +ATOM 367 C NGP 3 68 30.824 -14.402 15.017 0.00 0.00 C +ATOM 368 O NGP 3 68 31.901 -14.300 15.628 0.00 0.00 O +ATOM 369 CB NGP 3 68 29.567 -12.249 14.430 0.00 0.00 B +ATOM 370 N NGP 3 69 29.919 -15.358 15.283 0.00 0.00 N +ATOM 371 H NGP 3 69 29.051 -15.440 14.791 0.00 0.00 H +ATOM 372 CA NGP 3 69 30.088 -16.418 16.343 0.00 0.00 C +ATOM 373 C NGP 3 69 30.890 -17.655 15.918 0.00 0.00 C +ATOM 374 O NGP 3 69 31.253 -18.507 16.703 0.00 0.00 O +ATOM 375 CB NGP 3 69 28.685 -16.820 16.881 0.00 0.00 B +ATOM 376 N NGP 3 70 31.150 -17.723 14.660 0.00 0.00 N +ATOM 377 H NGP 3 70 30.859 -17.036 14.027 0.00 0.00 H +ATOM 378 CA NGP 3 70 31.906 -18.826 14.044 0.00 0.00 C +ATOM 379 C NGP 3 70 31.230 -20.139 14.133 0.00 0.00 C +ATOM 380 O NGP 3 70 31.830 -21.093 14.467 0.00 0.00 O +ATOM 381 CB NGP 3 70 33.239 -18.953 14.693 0.00 0.00 B +ATOM 382 N NGP 3 71 29.972 -20.152 13.825 0.00 0.00 N +ATOM 383 H NGP 3 71 29.490 -19.383 13.556 0.00 0.00 H +ATOM 384 CA NGP 3 71 29.135 -21.312 13.844 0.00 0.00 C +ATOM 385 C NGP 3 71 28.301 -21.293 12.603 0.00 0.00 C +ATOM 386 O NGP 3 71 28.301 -20.381 11.834 0.00 0.00 O +ATOM 387 CB NGP 3 71 28.205 -21.422 15.068 0.00 0.00 B +ATOM 388 N NGP 3 72 27.599 -22.323 12.439 0.00 0.00 N +ATOM 389 H NGP 3 72 27.600 -23.059 13.060 0.00 0.00 H +ATOM 390 CA NGP 3 72 26.728 -22.502 11.313 0.00 0.00 C +ATOM 391 C NGP 3 72 25.324 -22.074 11.804 0.00 0.00 C +ATOM 392 O NGP 3 72 24.972 -22.218 12.922 0.00 0.00 O +ATOM 393 CB NGP 3 72 26.737 -23.961 11.003 0.00 0.00 B +ATOM 394 N NGP 3 73 24.545 -21.547 10.935 0.00 0.00 N +ATOM 395 H NGP 3 73 24.831 -21.431 10.034 0.00 0.00 H +ATOM 396 CA NGP 3 73 23.158 -21.068 11.202 0.00 0.00 C +ATOM 397 C NGP 3 73 22.312 -22.145 11.871 0.00 0.00 C +ATOM 398 O NGP 3 73 21.589 -21.920 12.839 0.00 0.00 O +ATOM 399 CB NGP 3 73 22.373 -20.526 10.012 0.00 0.00 B +ATOM 400 N NGP 3 74 22.428 -23.311 11.327 0.00 0.00 N +ATOM 401 H NGP 3 74 23.012 -23.494 10.547 0.00 0.00 H +ATOM 402 CA NGP 3 74 21.703 -24.483 11.813 0.00 0.00 C +ATOM 403 C NGP 3 74 21.956 -24.843 13.244 0.00 0.00 C +ATOM 404 O NGP 3 74 21.294 -25.563 13.843 0.00 0.00 O +ATOM 405 CB NGP 3 74 21.817 -25.739 10.961 0.00 0.00 B +ATOM 406 N NGP 3 75 22.928 -24.320 13.764 0.00 0.00 N +ATOM 407 H NGP 3 75 23.463 -23.740 13.282 0.00 0.00 H +ATOM 408 CA NGP 3 75 23.336 -24.537 15.125 0.00 0.00 C +ATOM 409 C NGP 3 75 22.401 -23.890 16.118 0.00 0.00 C +ATOM 410 O NGP 3 75 22.270 -24.264 17.214 0.00 0.00 O +ATOM 411 CB NGP 3 75 24.794 -24.452 15.549 0.00 0.00 B +ATOM 412 N NGP 3 76 21.762 -22.917 15.700 0.00 0.00 N +ATOM 413 H NGP 3 76 21.869 -22.617 14.817 0.00 0.00 H +ATOM 414 CA NGP 3 76 20.815 -22.160 16.496 0.00 0.00 C +ATOM 415 C NGP 3 76 19.409 -22.138 15.927 0.00 0.00 C +ATOM 416 O NGP 3 76 18.418 -22.169 16.611 0.00 0.00 O +ATOM 417 CB NGP 3 76 21.246 -20.746 17.016 0.00 0.00 B +ATOM 418 N NGP 3 77 19.359 -22.084 14.663 0.00 0.00 N +ATOM 419 H NGP 3 77 20.159 -22.059 14.112 0.00 0.00 H +ATOM 420 CA NGP 3 77 18.109 -22.053 13.919 0.00 0.00 C +ATOM 421 C NGP 3 77 18.031 -22.877 12.643 0.00 0.00 C +ATOM 422 O NGP 3 77 18.335 -22.429 11.570 0.00 0.00 O +ATOM 423 CB NGP 3 77 17.684 -20.642 13.566 0.00 0.00 B +ATOM 424 N IPR 3 78 17.617 -24.086 12.798 0.00 0.00 N +ATOM 425 CA IPR 3 78 17.469 -25.043 11.702 0.00 0.00 C +ATOM 426 C IPR 3 78 16.465 -24.562 10.634 0.00 0.00 C +ATOM 427 O IPR 3 78 16.622 -24.745 9.476 0.00 0.00 O +ATOM 428 CB IPR 3 78 16.971 -26.371 12.262 0.00 0.00 B +ATOM 429 N NGP 3 79 15.437 -23.948 11.062 0.00 0.00 N +ATOM 430 H NGP 3 79 15.311 -23.802 11.997 0.00 0.00 H +ATOM 431 CA NGP 3 79 14.355 -23.406 10.202 0.00 0.00 C +ATOM 432 C NGP 3 79 14.880 -22.319 9.228 0.00 0.00 C +ATOM 433 O NGP 3 79 14.608 -22.301 8.033 0.00 0.00 O +ATOM 434 CB NGP 3 79 13.112 -22.956 10.970 0.00 0.00 B +ATOM 435 N NGP 3 80 15.635 -21.423 9.778 0.00 0.00 N +ATOM 436 H NGP 3 80 15.854 -21.439 10.742 0.00 0.00 H +ATOM 437 CA NGP 3 80 16.241 -20.293 9.023 0.00 0.00 C +ATOM 438 C NGP 3 80 17.275 -20.840 8.027 0.00 0.00 C +ATOM 439 O NGP 3 80 17.360 -20.434 6.886 0.00 0.00 O +ATOM 440 CB NGP 3 80 16.766 -19.106 9.830 0.00 0.00 B +ATOM 441 N NGP 3 81 18.051 -21.769 8.495 0.00 0.00 N +ATOM 442 H NGP 3 81 17.984 -22.097 9.415 0.00 0.00 H +ATOM 443 CA NGP 3 81 19.111 -22.428 7.705 0.00 0.00 C +ATOM 444 C NGP 3 81 18.413 -23.023 6.472 0.00 0.00 C +ATOM 445 O NGP 3 81 18.864 -22.938 5.371 0.00 0.00 O +ATOM 446 CB NGP 3 81 19.814 -23.548 8.463 0.00 0.00 B +ATOM 447 N NGP 3 82 17.309 -23.623 6.694 0.00 0.00 N +ATOM 448 H NGP 3 82 16.946 -23.692 7.583 0.00 0.00 H +ATOM 449 CA NGP 3 82 16.482 -24.261 5.649 0.00 0.00 C +ATOM 450 C NGP 3 82 15.990 -23.248 4.612 0.00 0.00 C +ATOM 451 O NGP 3 82 15.946 -23.460 3.450 0.00 0.00 O +ATOM 452 CB NGP 3 82 15.389 -25.195 6.147 0.00 0.00 B +ATOM 453 N NGP 3 83 15.627 -22.151 5.070 0.00 0.00 N +ATOM 454 H NGP 3 83 15.663 -21.981 6.008 0.00 0.00 H +ATOM 455 CA NGP 3 83 15.123 -21.047 4.243 0.00 0.00 C +ATOM 456 C NGP 3 83 16.226 -20.550 3.336 0.00 0.00 C +ATOM 457 O NGP 3 83 16.028 -20.316 2.153 0.00 0.00 O +ATOM 458 CB NGP 3 83 14.593 -19.888 5.077 0.00 0.00 B +ATOM 459 N NGP 3 84 17.384 -20.401 3.928 0.00 0.00 N +ATOM 460 H NGP 3 84 17.544 -20.591 4.882 0.00 0.00 H +ATOM 461 CA NGP 3 84 18.577 -19.934 3.241 0.00 0.00 C +ATOM 462 C NGP 3 84 18.961 -20.850 2.063 0.00 0.00 C +ATOM 463 O NGP 3 84 19.325 -20.432 0.932 0.00 0.00 O +ATOM 464 CB NGP 3 84 19.732 -19.706 4.223 0.00 0.00 B +ATOM 465 N NGP 3 85 18.869 -22.101 2.367 0.00 0.00 N +ATOM 466 H NGP 3 85 18.577 -22.439 3.279 0.00 0.00 H +ATOM 467 CA NGP 3 85 19.190 -23.147 1.386 0.00 0.00 C +ATOM 468 C NGP 3 85 18.249 -23.164 0.220 0.00 0.00 C +ATOM 469 O NGP 3 85 18.572 -23.433 -0.873 0.00 0.00 O +ATOM 470 CB NGP 3 85 19.333 -24.447 2.099 0.00 0.00 B +ATOM 471 N NGP 3 86 17.086 -22.869 0.491 0.00 0.00 N +ATOM 472 H NGP 3 86 16.826 -22.653 1.373 0.00 0.00 H +ATOM 473 CA NGP 3 86 16.033 -22.827 -0.485 0.00 0.00 C +ATOM 474 C NGP 3 86 16.141 -21.656 -1.470 0.00 0.00 C +ATOM 475 O NGP 3 86 15.778 -21.716 -2.604 0.00 0.00 O +ATOM 476 CB NGP 3 86 14.659 -22.832 0.111 0.00 0.00 B +ATOM 477 N NGP 3 87 16.649 -20.599 -0.999 0.00 0.00 N +ATOM 478 H NGP 3 87 16.943 -20.552 -0.085 0.00 0.00 H +ATOM 479 CA NGP 3 87 16.841 -19.364 -1.778 0.00 0.00 C +ATOM 480 C NGP 3 87 18.006 -19.629 -2.699 0.00 0.00 C +ATOM 481 O NGP 3 87 18.023 -19.251 -3.844 0.00 0.00 O +ATOM 482 CB NGP 3 87 17.098 -18.138 -0.902 0.00 0.00 B +ATOM 483 N NGP 3 88 18.971 -20.288 -2.163 0.00 0.00 N +ATOM 484 H NGP 3 88 18.958 -20.594 -1.240 0.00 0.00 H +ATOM 485 CA NGP 3 88 20.182 -20.647 -2.873 0.00 0.00 C +ATOM 486 C NGP 3 88 19.871 -21.570 -4.054 0.00 0.00 C +ATOM 487 O NGP 3 88 20.536 -21.591 -5.074 0.00 0.00 O +ATOM 488 CB NGP 3 88 21.285 -21.265 -2.020 0.00 0.00 B +ATOM 489 N NGP 3 89 18.848 -22.324 -3.881 0.00 0.00 N +ATOM 490 H NGP 3 89 18.313 -22.308 -3.059 0.00 0.00 H +ATOM 491 CA NGP 3 89 18.378 -23.281 -4.890 0.00 0.00 C +ATOM 492 C NGP 3 89 17.988 -22.462 -6.145 0.00 0.00 C +ATOM 493 O NGP 3 89 17.927 -22.950 -7.226 0.00 0.00 O +ATOM 494 CB NGP 3 89 17.095 -24.048 -4.453 0.00 0.00 B +ATOM 495 N NGP 3 90 17.729 -21.213 -5.964 0.00 0.00 N +ATOM 496 H NGP 3 90 17.779 -20.821 -5.092 0.00 0.00 H +ATOM 497 CA NGP 3 90 17.335 -20.252 -7.036 0.00 0.00 C +ATOM 498 C NGP 3 90 18.496 -19.480 -7.725 0.00 0.00 C +ATOM 499 O NGP 3 90 18.313 -18.771 -8.668 0.00 0.00 O +ATOM 500 CB NGP 3 90 16.209 -19.300 -6.655 0.00 0.00 B +ATOM 501 N NGP 3 91 19.686 -19.643 -7.226 0.00 0.00 N +ATOM 502 H NGP 3 91 19.835 -20.216 -6.467 0.00 0.00 H +ATOM 503 CA NGP 3 91 20.937 -18.993 -7.739 0.00 0.00 C +ATOM 504 C NGP 3 91 21.838 -20.057 -8.293 0.00 0.00 C +ATOM 505 O NGP 3 91 22.428 -19.892 -9.361 0.00 0.00 O +ATOM 506 CB NGP 3 91 21.690 -18.032 -6.828 0.00 0.00 B +ATOM 507 N NGP 3 92 21.829 -21.345 -7.384 0.00 0.00 N +ATOM 508 H NGP 3 92 21.328 -21.533 -6.482 0.00 0.00 H +ATOM 509 CA NGP 3 92 22.599 -22.575 -7.664 0.00 0.00 C +ATOM 510 O NGP 3 92 24.941 -22.191 -7.555 0.00 0.00 O +ATOM 511 CB NGP 3 92 21.793 -23.673 -8.398 0.00 0.00 B +ATOM 512 CA NGP 4 1 7.457 11.326 1.841 0.00 0.00 C +ATOM 513 C NGP 4 1 8.087 10.167 2.673 0.00 0.00 C +ATOM 514 O NGP 4 1 8.769 9.238 2.160 0.00 0.00 O +ATOM 515 CB NGP 4 1 6.308 12.092 2.581 0.00 0.00 B +ATOM 516 N NGP 4 2 7.836 10.254 3.962 0.00 0.00 N +ATOM 517 H NGP 4 2 7.286 11.004 4.376 0.00 0.00 H +ATOM 518 CA NGP 4 2 8.343 9.248 4.942 0.00 0.00 C +ATOM 519 C NGP 4 2 7.886 7.728 4.738 0.00 0.00 C +ATOM 520 O NGP 4 2 8.816 6.835 4.882 0.00 0.00 O +ATOM 521 CB NGP 4 2 8.560 9.873 6.346 0.00 0.00 B +ATOM 522 N NGP 4 3 6.436 7.469 4.400 0.00 0.00 N +ATOM 523 H NGP 4 3 5.686 8.190 4.284 0.00 0.00 H +ATOM 524 CA NGP 4 3 5.756 6.079 4.155 0.00 0.00 C +ATOM 525 C NGP 4 3 6.519 5.116 3.263 0.00 0.00 C +ATOM 526 O NGP 4 3 6.791 4.013 3.640 0.00 0.00 O +ATOM 527 CB NGP 4 3 4.241 6.057 3.846 0.00 0.00 B +ATOM 528 N NGP 4 4 6.852 5.568 2.078 0.00 0.00 N +ATOM 529 H NGP 4 4 6.633 6.457 1.774 0.00 0.00 H +ATOM 530 CA NGP 4 4 7.588 4.804 1.065 0.00 0.00 C +ATOM 531 C NGP 4 4 8.936 5.479 0.633 0.00 0.00 C +ATOM 532 O NGP 4 4 9.037 6.699 0.473 0.00 0.00 O +ATOM 533 CB NGP 4 4 6.725 4.450 -0.152 0.00 0.00 B +ATOM 534 N NGP 4 5 9.958 4.650 0.451 0.00 0.00 N +ATOM 535 H NGP 4 5 9.877 3.666 0.580 0.00 0.00 H +ATOM 536 CA NGP 4 5 11.342 5.087 0.035 0.00 0.00 C +ATOM 537 C NGP 4 5 11.527 4.668 -1.475 0.00 0.00 C +ATOM 538 O NGP 4 5 11.221 3.626 -1.907 0.00 0.00 O +ATOM 539 CB NGP 4 5 12.291 4.312 0.920 0.00 0.00 B +ATOM 540 N IPR 4 6 12.034 5.509 -2.254 0.00 0.00 N +ATOM 541 CA IPR 4 6 12.294 5.299 -3.735 0.00 0.00 C +ATOM 542 C IPR 4 6 13.411 4.247 -3.858 0.00 0.00 C +ATOM 543 O IPR 4 6 14.245 4.119 -3.009 0.00 0.00 O +ATOM 544 CB IPR 4 6 12.772 6.590 -4.386 0.00 0.00 B +ATOM 545 N NGP 4 7 13.396 3.506 -4.937 0.00 0.00 N +ATOM 546 H NGP 4 7 12.724 3.609 -5.622 0.00 0.00 H +ATOM 547 CA NGP 4 7 14.378 2.436 -5.251 0.00 0.00 C +ATOM 548 C NGP 4 7 15.678 3.052 -5.824 0.00 0.00 C +ATOM 549 O NGP 4 7 15.687 4.067 -6.440 0.00 0.00 O +ATOM 550 CB NGP 4 7 13.895 1.413 -6.325 0.00 0.00 B +ATOM 551 N NGP 4 8 16.765 2.408 -5.601 0.00 0.00 N +ATOM 552 H NGP 4 8 16.759 1.590 -5.105 0.00 0.00 H +ATOM 553 CA NGP 4 8 18.119 2.829 -6.064 0.00 0.00 C +ATOM 554 C NGP 4 8 18.098 2.588 -7.533 0.00 0.00 C +ATOM 555 O NGP 4 8 17.240 2.037 -8.092 0.00 0.00 O +ATOM 556 CB NGP 4 8 19.278 2.047 -5.452 0.00 0.00 B +ATOM 557 N NGP 4 9 19.065 3.018 -8.130 0.00 0.00 N +ATOM 558 H NGP 4 9 19.757 3.462 -7.679 0.00 0.00 H +ATOM 559 CA NGP 4 9 19.230 2.887 -9.539 0.00 0.00 C +ATOM 560 C NGP 4 9 19.376 1.429 -9.861 0.00 0.00 C +ATOM 561 O NGP 4 9 18.895 0.914 -10.823 0.00 0.00 O +ATOM 562 CB NGP 4 9 20.455 3.584 -10.037 0.00 0.00 B +ATOM 563 N NGP 4 10 20.053 0.789 -9.031 0.00 0.00 N +ATOM 564 H NGP 4 10 20.442 1.204 -8.255 0.00 0.00 H +ATOM 565 CA NGP 4 10 20.310 -0.619 -9.156 0.00 0.00 C +ATOM 566 C NGP 4 10 19.055 -1.482 -9.035 0.00 0.00 C +ATOM 567 O NGP 4 10 18.827 -2.416 -9.768 0.00 0.00 O +ATOM 568 CB NGP 4 10 21.604 -1.195 -8.626 0.00 0.00 B +ATOM 569 N NGP 4 11 18.259 -1.138 -8.093 0.00 0.00 N +ATOM 570 H NGP 4 11 18.443 -0.384 -7.503 0.00 0.00 H +ATOM 571 CA NGP 4 11 16.999 -1.833 -7.807 0.00 0.00 C +ATOM 572 C NGP 4 11 16.090 -1.668 -9.041 0.00 0.00 C +ATOM 573 O NGP 4 11 15.322 -2.548 -9.386 0.00 0.00 O +ATOM 574 CB NGP 4 11 16.346 -1.306 -6.571 0.00 0.00 B +ATOM 575 N NGP 4 12 16.204 -0.520 -9.686 0.00 0.00 N +ATOM 576 H NGP 4 12 16.824 0.190 -9.408 0.00 0.00 H +ATOM 577 CA NGP 4 12 15.423 -0.155 -10.897 0.00 0.00 C +ATOM 578 C NGP 4 12 15.757 -0.974 -12.125 0.00 0.00 C +ATOM 579 O NGP 4 12 14.969 -1.372 -12.892 0.00 0.00 O +ATOM 580 CB NGP 4 12 15.375 1.347 -11.257 0.00 0.00 B +ATOM 581 N NGP 4 13 16.943 -1.207 -12.281 0.00 0.00 N +ATOM 582 H NGP 4 13 17.580 -0.886 -11.663 0.00 0.00 H +ATOM 583 CA NGP 4 13 17.464 -1.974 -13.394 0.00 0.00 C +ATOM 584 C NGP 4 13 17.044 -3.430 -13.196 0.00 0.00 C +ATOM 585 O NGP 4 13 16.658 -4.099 -14.142 0.00 0.00 O +ATOM 586 CB NGP 4 13 18.944 -1.923 -13.511 0.00 0.00 B +ATOM 587 N NGP 4 14 17.132 -3.892 -11.945 0.00 0.00 N +ATOM 588 H NGP 4 14 17.443 -3.352 -11.183 0.00 0.00 H +ATOM 589 CA NGP 4 14 16.777 -5.264 -11.532 0.00 0.00 C +ATOM 590 C NGP 4 14 15.293 -5.525 -11.930 0.00 0.00 C +ATOM 591 O NGP 4 14 14.934 -6.549 -12.515 0.00 0.00 O +ATOM 592 CB NGP 4 14 16.947 -5.468 -10.001 0.00 0.00 B +ATOM 593 N NGP 4 15 14.455 -4.572 -11.596 0.00 0.00 N +ATOM 594 H NGP 4 15 14.746 -3.746 -11.125 0.00 0.00 H +ATOM 595 CA NGP 4 15 12.986 -4.620 -11.883 0.00 0.00 C +ATOM 596 C NGP 4 15 12.690 -4.657 -13.414 0.00 0.00 C +ATOM 597 O NGP 4 15 11.800 -5.331 -13.879 0.00 0.00 O +ATOM 598 CB NGP 4 15 12.255 -3.462 -11.219 0.00 0.00 B +ATOM 599 N NGP 4 16 13.461 -3.915 -14.173 0.00 0.00 N +ATOM 600 H NGP 4 16 14.179 -3.372 -13.799 0.00 0.00 H +ATOM 601 CA NGP 4 16 13.346 -3.806 -15.668 0.00 0.00 C +ATOM 602 C NGP 4 16 13.729 -5.158 -16.223 0.00 0.00 C +ATOM 603 O NGP 4 16 13.089 -5.672 -17.086 0.00 0.00 O +ATOM 604 CB NGP 4 16 14.222 -2.749 -16.250 0.00 0.00 B +ATOM 605 N NGP 4 17 14.788 -5.709 -15.702 0.00 0.00 N +ATOM 606 H NGP 4 17 15.304 -5.294 -15.006 0.00 0.00 H +ATOM 607 CA NGP 4 17 15.327 -7.006 -16.091 0.00 0.00 C +ATOM 608 C NGP 4 17 14.234 -8.069 -15.843 0.00 0.00 C +ATOM 609 O NGP 4 17 13.871 -8.847 -16.706 0.00 0.00 O +ATOM 610 CB NGP 4 17 16.680 -7.467 -15.533 0.00 0.00 B +ATOM 611 N NGP 4 18 13.727 -8.074 -14.646 0.00 0.00 N +ATOM 612 H NGP 4 18 14.020 -7.448 -13.950 0.00 0.00 H +ATOM 613 CA NGP 4 18 12.666 -9.013 -14.198 0.00 0.00 C +ATOM 614 C NGP 4 18 11.417 -8.985 -15.093 0.00 0.00 C +ATOM 615 O NGP 4 18 10.943 -9.970 -15.564 0.00 0.00 O +ATOM 616 CB NGP 4 18 12.324 -8.772 -12.715 0.00 0.00 B +ATOM 617 N NGP 4 19 10.907 -7.833 -15.309 0.00 0.00 N +ATOM 618 H NGP 4 19 11.289 -7.039 -14.930 0.00 0.00 H +ATOM 619 CA NGP 4 19 9.707 -7.588 -16.139 0.00 0.00 C +ATOM 620 C NGP 4 19 9.888 -8.055 -17.616 0.00 0.00 C +ATOM 621 O NGP 4 19 8.995 -8.521 -18.260 0.00 0.00 O +ATOM 622 CB NGP 4 19 9.344 -6.138 -16.134 0.00 0.00 B +ATOM 623 N NGP 4 20 11.065 -7.914 -18.125 0.00 0.00 N +ATOM 624 H NGP 4 20 11.786 -7.539 -17.606 0.00 0.00 H +ATOM 625 CA NGP 4 20 11.449 -8.299 -19.524 0.00 0.00 C +ATOM 626 C NGP 4 20 11.434 -9.820 -19.690 0.00 0.00 C +ATOM 627 O NGP 4 20 11.034 -10.354 -20.714 0.00 0.00 O +ATOM 628 CB NGP 4 20 12.787 -7.745 -19.987 0.00 0.00 B +ATOM 629 N NGP 4 21 11.879 -10.490 -18.656 0.00 0.00 N +ATOM 630 H NGP 4 21 12.202 -10.060 -17.831 0.00 0.00 H +ATOM 631 CA NGP 4 21 11.950 -11.959 -18.605 0.00 0.00 C +ATOM 632 C NGP 4 21 10.512 -12.435 -18.594 0.00 0.00 C +ATOM 633 O NGP 4 21 10.159 -13.354 -19.293 0.00 0.00 O +ATOM 634 CB NGP 4 21 12.678 -12.452 -17.403 0.00 0.00 B +ATOM 635 N NGP 4 22 9.705 -11.784 -17.785 0.00 0.00 N +ATOM 636 H NGP 4 22 9.991 -11.043 -17.222 0.00 0.00 H +ATOM 637 CA NGP 4 22 8.283 -12.079 -17.620 0.00 0.00 C +ATOM 638 C NGP 4 22 7.536 -11.920 -18.932 0.00 0.00 C +ATOM 639 O NGP 4 22 6.732 -12.652 -19.351 0.00 0.00 O +ATOM 640 CB NGP 4 22 7.593 -11.329 -16.463 0.00 0.00 B +ATOM 641 N NGP 4 23 7.828 -10.947 -19.560 0.00 0.00 N +ATOM 642 H NGP 4 23 8.477 -10.357 -19.223 0.00 0.00 H +ATOM 643 CA NGP 4 23 7.225 -10.621 -20.836 0.00 0.00 C +ATOM 644 C NGP 4 23 7.620 -11.737 -21.855 0.00 0.00 C +ATOM 645 O NGP 4 23 6.835 -12.340 -22.509 0.00 0.00 O +ATOM 646 CB NGP 4 23 7.569 -9.250 -21.471 0.00 0.00 B +ATOM 647 N NGP 4 24 8.854 -11.986 -21.964 0.00 0.00 N +ATOM 648 H NGP 4 24 9.488 -11.500 -21.438 0.00 0.00 H +ATOM 649 CA NGP 4 24 9.438 -13.017 -22.883 0.00 0.00 C +ATOM 650 C NGP 4 24 8.867 -14.372 -22.681 0.00 0.00 C +ATOM 651 O NGP 4 24 8.579 -15.093 -23.553 0.00 0.00 O +ATOM 652 CB NGP 4 24 10.922 -13.245 -22.836 0.00 0.00 B +ATOM 653 N NGP 4 25 8.716 -14.687 -21.510 0.00 0.00 N +ATOM 654 H NGP 4 25 8.948 -14.106 -20.808 0.00 0.00 H +ATOM 655 CA NGP 4 25 8.183 -15.942 -21.108 0.00 0.00 C +ATOM 656 C NGP 4 25 6.789 -16.244 -20.626 0.00 0.00 C +ATOM 657 O NGP 4 25 6.430 -17.271 -20.472 0.00 0.00 O +ATOM 658 CB NGP 4 25 8.987 -16.631 -20.042 0.00 0.00 B +ATOM 659 N NGP 4 26 6.026 -15.321 -20.398 0.00 0.00 N +ATOM 660 H NGP 4 26 6.316 -14.494 -20.523 0.00 0.00 H +ATOM 661 CA NGP 4 26 4.651 -15.411 -19.929 0.00 0.00 C +ATOM 662 C NGP 4 26 3.784 -16.292 -20.806 0.00 0.00 C +ATOM 663 O NGP 4 26 2.901 -16.957 -20.349 0.00 0.00 O +ATOM 664 CB NGP 4 26 3.875 -14.195 -19.586 0.00 0.00 B +ATOM 665 N NGP 4 27 4.065 -16.272 -22.072 0.00 0.00 N +ATOM 666 H NGP 4 27 4.777 -15.737 -22.441 0.00 0.00 H +ATOM 667 CA NGP 4 27 3.354 -17.045 -23.086 0.00 0.00 C +ATOM 668 C NGP 4 27 3.638 -18.481 -22.967 0.00 0.00 C +ATOM 669 O NGP 4 27 2.775 -19.229 -22.780 0.00 0.00 O +ATOM 670 CB NGP 4 27 2.985 -16.570 -24.507 0.00 0.00 B +ATOM 671 N NGP 4 28 4.866 -18.835 -23.083 0.00 0.00 N +ATOM 672 H NGP 4 28 5.562 -18.233 -23.234 0.00 0.00 H +ATOM 673 CA NGP 4 28 5.351 -20.169 -22.999 0.00 0.00 C +ATOM 674 C NGP 4 28 5.069 -20.827 -21.673 0.00 0.00 C +ATOM 675 O NGP 4 28 4.913 -21.988 -21.599 0.00 0.00 O +ATOM 676 CB NGP 4 28 6.747 -20.455 -23.499 0.00 0.00 B +ATOM 677 N NGP 4 29 5.011 -20.051 -20.639 0.00 0.00 N +ATOM 678 H NGP 4 29 5.137 -19.116 -20.699 0.00 0.00 H +ATOM 679 CA NGP 4 29 4.751 -20.483 -19.271 0.00 0.00 C +ATOM 680 C NGP 4 29 3.274 -20.392 -18.891 0.00 0.00 C +ATOM 681 O NGP 4 29 2.801 -20.891 -17.919 0.00 0.00 O +ATOM 682 CB NGP 4 29 5.563 -19.752 -18.191 0.00 0.00 B +ATOM 683 N IGL 4 30 2.572 -19.744 -19.687 0.00 0.00 N +ATOM 684 H IGL 4 30 2.953 -19.343 -20.472 0.00 0.00 H +ATOM 685 CA IGL 4 30 1.135 -19.540 -19.503 0.00 0.00 C +ATOM 686 C IGL 4 30 0.863 -18.765 -18.211 0.00 0.00 C +ATOM 687 O IGL 4 30 0.099 -19.179 -17.354 0.00 0.00 O +ATOM 688 N NGP 4 31 1.510 -17.637 -18.103 0.00 0.00 N +ATOM 689 H NGP 4 31 2.127 -17.303 -18.795 0.00 0.00 H +ATOM 690 CA NGP 4 31 1.394 -16.737 -16.942 0.00 0.00 C +ATOM 691 C NGP 4 31 0.666 -15.420 -17.158 0.00 0.00 C +ATOM 692 O NGP 4 31 0.481 -14.972 -18.317 0.00 0.00 O +ATOM 693 CB NGP 4 31 2.846 -16.319 -16.492 0.00 0.00 B +ATOM 694 N NGP 4 32 0.264 -14.822 -16.012 0.00 0.00 N +ATOM 695 H NGP 4 32 0.413 -15.184 -15.078 0.00 0.00 H +ATOM 696 CA NGP 4 32 -0.455 -13.546 -15.983 0.00 0.00 C +ATOM 697 C NGP 4 32 0.021 -12.993 -14.638 0.00 0.00 C +ATOM 698 O NGP 4 32 0.447 -13.661 -13.778 0.00 0.00 O +ATOM 699 CB NGP 4 32 -1.958 -13.618 -15.979 0.00 0.00 B +ATOM 700 N NGP 4 33 -0.067 -11.760 -14.491 0.00 0.00 N +ATOM 701 H NGP 4 33 -0.411 -11.221 -15.185 0.00 0.00 H +ATOM 702 CA NGP 4 33 0.336 -11.036 -13.276 0.00 0.00 C +ATOM 703 C NGP 4 33 -0.521 -11.582 -12.125 0.00 0.00 C +ATOM 704 O NGP 4 33 -0.099 -11.762 -11.027 0.00 0.00 O +ATOM 705 CB NGP 4 33 0.279 -9.497 -13.299 0.00 0.00 B +ATOM 706 N NGP 4 34 -1.728 -11.838 -12.413 0.00 0.00 N +ATOM 707 H NGP 4 34 -2.068 -11.693 -13.299 0.00 0.00 H +ATOM 708 CA NGP 4 34 -2.714 -12.368 -11.452 0.00 0.00 C +ATOM 709 C NGP 4 34 -2.350 -13.790 -11.018 0.00 0.00 C +ATOM 710 O NGP 4 34 -2.437 -14.171 -9.951 0.00 0.00 O +ATOM 711 CB NGP 4 34 -4.175 -12.205 -11.806 0.00 0.00 B +ATOM 712 N NGP 4 35 -1.943 -14.554 -11.876 0.00 0.00 N +ATOM 713 H NGP 4 35 -1.873 -14.248 -12.737 0.00 0.00 H +ATOM 714 CA NGP 4 35 -1.544 -15.954 -11.657 0.00 0.00 C +ATOM 715 C NGP 4 35 -0.272 -15.904 -10.806 0.00 0.00 C +ATOM 716 O NGP 4 35 -0.184 -16.537 -9.824 0.00 0.00 O +ATOM 717 CB NGP 4 35 -1.363 -16.962 -12.760 0.00 0.00 B +ATOM 718 N NGP 4 36 0.700 -15.136 -11.215 0.00 0.00 N +ATOM 719 H NGP 4 36 0.629 -14.626 -12.007 0.00 0.00 H +ATOM 720 CA NGP 4 36 2.007 -14.945 -10.542 0.00 0.00 C +ATOM 721 C NGP 4 36 1.679 -14.580 -9.062 0.00 0.00 C +ATOM 722 O NGP 4 36 2.164 -15.207 -8.131 0.00 0.00 O +ATOM 723 CB NGP 4 36 3.059 -13.993 -11.180 0.00 0.00 B +ATOM 724 N NGP 4 37 0.848 -13.554 -8.881 0.00 0.00 N +ATOM 725 H NGP 4 37 0.457 -13.049 -9.631 0.00 0.00 H +ATOM 726 CA NGP 4 37 0.400 -13.036 -7.540 0.00 0.00 C +ATOM 727 C NGP 4 37 -0.084 -14.205 -6.674 0.00 0.00 C +ATOM 728 O NGP 4 37 0.340 -14.389 -5.534 0.00 0.00 O +ATOM 729 CB NGP 4 37 -0.676 -11.956 -7.649 0.00 0.00 B +ATOM 730 N NGP 4 38 -0.977 -14.979 -7.252 0.00 0.00 N +ATOM 731 H NGP 4 38 -1.319 -14.831 -8.172 0.00 0.00 H +ATOM 732 CA NGP 4 38 -1.574 -16.157 -6.598 0.00 0.00 C +ATOM 733 C NGP 4 38 -0.497 -17.074 -6.067 0.00 0.00 C +ATOM 734 O NGP 4 38 -0.506 -17.488 -4.933 0.00 0.00 O +ATOM 735 CB NGP 4 38 -2.484 -16.930 -7.554 0.00 0.00 B +ATOM 736 N NGP 4 39 0.421 -17.372 -6.921 0.00 0.00 N +ATOM 737 H NGP 4 39 0.428 -17.039 -7.836 0.00 0.00 H +ATOM 738 CA NGP 4 39 1.546 -18.237 -6.615 0.00 0.00 C +ATOM 739 C NGP 4 39 2.399 -17.740 -5.504 0.00 0.00 C +ATOM 740 O NGP 4 39 3.020 -18.406 -4.790 0.00 0.00 O +ATOM 741 CB NGP 4 39 2.477 -18.460 -7.750 0.00 0.00 B +ATOM 742 N NGP 4 40 2.405 -16.557 -5.385 0.00 0.00 N +ATOM 743 H NGP 4 40 1.904 -16.020 -5.961 0.00 0.00 H +ATOM 744 CA NGP 4 40 3.158 -15.892 -4.382 0.00 0.00 C +ATOM 745 C NGP 4 40 2.376 -15.526 -3.137 0.00 0.00 C +ATOM 746 O NGP 4 40 2.857 -15.174 -2.179 0.00 0.00 O +ATOM 747 CB NGP 4 40 3.911 -14.615 -4.841 0.00 0.00 B +ATOM 748 N IGL 4 41 1.165 -15.621 -3.187 0.00 0.00 N +ATOM 749 H IGL 4 41 0.777 -15.905 -3.960 0.00 0.00 H +ATOM 750 CA IGL 4 41 0.244 -15.315 -2.098 0.00 0.00 C +ATOM 751 C IGL 4 41 0.116 -13.784 -1.857 0.00 0.00 C +ATOM 752 O IGL 4 41 0.208 -13.318 -0.732 0.00 0.00 O +ATOM 753 N NGP 4 42 -0.099 -13.029 -2.944 0.00 0.00 N +ATOM 754 H NGP 4 42 -0.173 -13.405 -3.852 0.00 0.00 H +ATOM 755 CA NGP 4 42 -0.253 -11.534 -2.939 0.00 0.00 C +ATOM 756 C NGP 4 42 -1.239 -11.208 -4.066 0.00 0.00 C +ATOM 757 O NGP 4 42 -1.713 -11.977 -4.768 0.00 0.00 O +ATOM 758 CB NGP 4 42 1.033 -10.701 -2.982 0.00 0.00 B +ATOM 759 N IGL 4 43 -1.527 -10.052 -4.211 0.00 0.00 N +ATOM 760 H IGL 4 43 -1.145 -9.432 -3.645 0.00 0.00 H +ATOM 761 CA IGL 4 43 -2.452 -9.543 -5.233 0.00 0.00 C +ATOM 762 C IGL 4 43 -1.703 -8.997 -6.442 0.00 0.00 C +ATOM 763 O IGL 4 43 -0.527 -8.758 -6.400 0.00 0.00 O +ATOM 764 N NGP 4 44 -2.421 -8.810 -7.509 0.00 0.00 N +ATOM 765 H NGP 4 44 -3.369 -9.003 -7.542 0.00 0.00 H +ATOM 766 CA NGP 4 44 -1.897 -8.292 -8.778 0.00 0.00 C +ATOM 767 C NGP 4 44 -1.121 -6.979 -8.614 0.00 0.00 C +ATOM 768 O NGP 4 44 -0.139 -6.725 -9.187 0.00 0.00 O +ATOM 769 CB NGP 4 44 -2.895 -8.195 -9.939 0.00 0.00 B +ATOM 770 N NGP 4 45 -1.592 -6.162 -7.819 0.00 0.00 N +ATOM 771 H NGP 4 45 -2.384 -6.367 -7.358 0.00 0.00 H +ATOM 772 CA NGP 4 45 -0.997 -4.848 -7.523 0.00 0.00 C +ATOM 773 C NGP 4 45 0.377 -5.019 -6.833 0.00 0.00 C +ATOM 774 O NGP 4 45 1.277 -4.281 -7.057 0.00 0.00 O +ATOM 775 CB NGP 4 45 -1.825 -3.729 -6.920 0.00 0.00 B +ATOM 776 N IGL 4 46 0.502 -6.009 -5.993 0.00 0.00 N +ATOM 777 H IGL 4 46 -0.224 -6.604 -5.813 0.00 0.00 H +ATOM 778 CA IGL 4 46 1.738 -6.348 -5.224 0.00 0.00 C +ATOM 779 C IGL 4 46 2.814 -6.751 -6.244 0.00 0.00 C +ATOM 780 O IGL 4 46 3.942 -6.342 -6.184 0.00 0.00 O +ATOM 781 N NGP 4 47 2.428 -7.560 -7.174 0.00 0.00 N +ATOM 782 H NGP 4 47 1.518 -7.891 -7.223 0.00 0.00 H +ATOM 783 CA NGP 4 47 3.303 -8.070 -8.251 0.00 0.00 C +ATOM 784 C NGP 4 47 3.628 -6.952 -9.226 0.00 0.00 C +ATOM 785 O NGP 4 47 4.732 -6.823 -9.659 0.00 0.00 O +ATOM 786 CB NGP 4 47 2.769 -9.216 -9.047 0.00 0.00 B +ATOM 787 N IGL 4 48 2.637 -6.158 -9.551 0.00 0.00 N +ATOM 788 H IGL 4 48 1.747 -6.262 -9.202 0.00 0.00 H +ATOM 789 CA IGL 4 48 2.735 -5.020 -10.472 0.00 0.00 C +ATOM 790 C IGL 4 48 3.786 -4.034 -9.913 0.00 0.00 C +ATOM 791 O IGL 4 48 4.590 -3.468 -10.639 0.00 0.00 O +ATOM 792 N NGP 4 49 3.752 -3.852 -8.608 0.00 0.00 N +ATOM 793 H NGP 4 49 3.103 -4.308 -8.023 0.00 0.00 H +ATOM 794 CA NGP 4 49 4.672 -2.947 -7.866 0.00 0.00 C +ATOM 795 C NGP 4 49 6.133 -3.410 -8.090 0.00 0.00 C +ATOM 796 O NGP 4 49 6.996 -2.649 -8.398 0.00 0.00 O +ATOM 797 CB NGP 4 49 4.314 -2.800 -6.396 0.00 0.00 B +ATOM 798 N NGP 4 50 6.377 -4.674 -7.927 0.00 0.00 N +ATOM 799 H NGP 4 50 5.681 -5.288 -7.680 0.00 0.00 H +ATOM 800 CA NGP 4 50 7.712 -5.324 -8.094 0.00 0.00 C +ATOM 801 C NGP 4 50 8.195 -5.184 -9.526 0.00 0.00 C +ATOM 802 O NGP 4 50 9.268 -4.755 -9.814 0.00 0.00 O +ATOM 803 CB NGP 4 50 7.738 -6.838 -7.784 0.00 0.00 B +ATOM 804 N NGP 4 51 7.373 -5.559 -10.404 0.00 0.00 N +ATOM 805 H NGP 4 51 6.508 -5.905 -10.172 0.00 0.00 H +ATOM 806 CA NGP 4 51 7.642 -5.507 -11.834 0.00 0.00 C +ATOM 807 C NGP 4 51 7.955 -4.117 -12.346 0.00 0.00 C +ATOM 808 O NGP 4 51 8.843 -3.891 -13.126 0.00 0.00 O +ATOM 809 CB NGP 4 51 6.548 -6.059 -12.792 0.00 0.00 B +ATOM 810 N NGP 4 52 7.201 -3.203 -11.885 0.00 0.00 N +ATOM 811 H NGP 4 52 6.485 -3.386 -11.256 0.00 0.00 H +ATOM 812 CA NGP 4 52 7.333 -1.803 -12.248 0.00 0.00 C +ATOM 813 C NGP 4 52 8.247 -0.870 -11.481 0.00 0.00 C +ATOM 814 O NGP 4 52 8.205 0.290 -11.629 0.00 0.00 O +ATOM 815 CB NGP 4 52 5.997 -1.110 -12.542 0.00 0.00 B +ATOM 816 N IGL 4 53 9.066 -1.415 -10.665 0.00 0.00 N +ATOM 817 H IGL 4 53 9.100 -2.351 -10.547 0.00 0.00 H +ATOM 818 CA IGL 4 53 10.028 -0.696 -9.833 0.00 0.00 C +ATOM 819 C IGL 4 53 9.465 0.278 -8.818 0.00 0.00 C +ATOM 820 O IGL 4 53 9.963 1.311 -8.593 0.00 0.00 O +ATOM 821 N NGP 4 54 8.419 -0.086 -8.220 0.00 0.00 N +ATOM 822 H NGP 4 54 8.018 -0.919 -8.402 0.00 0.00 H +ATOM 823 CA NGP 4 54 7.723 0.704 -7.211 0.00 0.00 C +ATOM 824 C NGP 4 54 8.182 0.227 -5.841 0.00 0.00 C +ATOM 825 O NGP 4 54 8.523 1.003 -4.999 0.00 0.00 O +ATOM 826 CB NGP 4 54 6.227 0.666 -7.310 0.00 0.00 B +ATOM 827 N NGP 4 55 8.180 -1.064 -5.652 0.00 0.00 N +ATOM 828 H NGP 4 55 7.905 -1.690 -6.332 0.00 0.00 H +ATOM 829 CA NGP 4 55 8.584 -1.731 -4.408 0.00 0.00 C +ATOM 830 C NGP 4 55 9.782 -2.561 -4.808 0.00 0.00 C +ATOM 831 O NGP 4 55 9.875 -3.121 -5.811 0.00 0.00 O +ATOM 832 CB NGP 4 55 7.512 -2.662 -3.778 0.00 0.00 B +ATOM 833 N NGP 4 56 10.685 -2.618 -3.996 0.00 0.00 N +ATOM 834 H NGP 4 56 10.611 -2.167 -3.188 0.00 0.00 H +ATOM 835 CA NGP 4 56 11.914 -3.361 -4.194 0.00 0.00 C +ATOM 836 C NGP 4 56 11.796 -4.823 -3.848 0.00 0.00 C +ATOM 837 O NGP 4 56 11.020 -5.200 -2.995 0.00 0.00 O +ATOM 838 CB NGP 4 56 13.037 -2.817 -3.344 0.00 0.00 B +ATOM 839 N NGP 4 57 12.587 -5.625 -4.534 0.00 0.00 N +ATOM 840 H NGP 4 57 13.213 -5.322 -5.222 0.00 0.00 H +ATOM 841 CA NGP 4 57 12.633 -7.068 -4.359 0.00 0.00 C +ATOM 842 C NGP 4 57 13.472 -7.279 -3.091 0.00 0.00 C +ATOM 843 O NGP 4 57 14.248 -6.460 -2.701 0.00 0.00 O +ATOM 844 CB NGP 4 57 13.565 -7.729 -5.421 0.00 0.00 B +ATOM 845 N NGP 4 58 13.290 -8.395 -2.469 0.00 0.00 N +ATOM 846 H NGP 4 58 12.665 -9.056 -2.784 0.00 0.00 H +ATOM 847 CA NGP 4 58 13.995 -8.794 -1.232 0.00 0.00 C +ATOM 848 C NGP 4 58 14.484 -10.153 -1.710 0.00 0.00 C +ATOM 849 O NGP 4 58 14.139 -10.641 -2.693 0.00 0.00 O +ATOM 850 CB NGP 4 58 13.251 -8.806 0.092 0.00 0.00 B +ATOM 851 N NGP 4 59 15.293 -10.741 -0.986 0.00 0.00 N +ATOM 852 H NGP 4 59 15.572 -10.347 -0.194 0.00 0.00 H +ATOM 853 CA NGP 4 59 15.878 -12.051 -1.270 0.00 0.00 C +ATOM 854 C NGP 4 59 14.862 -13.186 -1.476 0.00 0.00 C +ATOM 855 O NGP 4 59 14.964 -14.008 -2.371 0.00 0.00 O +ATOM 856 CB NGP 4 59 17.006 -12.499 -0.359 0.00 0.00 B +ATOM 857 N NGP 4 60 13.889 -13.201 -0.622 0.00 0.00 N +ATOM 858 H NGP 4 60 13.808 -12.538 0.100 0.00 0.00 H +ATOM 859 CA NGP 4 60 12.807 -14.204 -0.641 0.00 0.00 C +ATOM 860 C NGP 4 60 11.926 -14.144 -1.908 0.00 0.00 C +ATOM 861 O NGP 4 60 11.715 -15.138 -2.579 0.00 0.00 O +ATOM 862 CB NGP 4 60 12.067 -14.183 0.671 0.00 0.00 B +ATOM 863 N NGP 4 61 11.426 -12.954 -2.206 0.00 0.00 N +ATOM 864 H NGP 4 61 11.597 -12.153 -1.665 0.00 0.00 H +ATOM 865 CA NGP 4 61 10.553 -12.674 -3.380 0.00 0.00 C +ATOM 866 C NGP 4 61 11.336 -12.939 -4.674 0.00 0.00 C +ATOM 867 O NGP 4 61 10.857 -13.480 -5.629 0.00 0.00 O +ATOM 868 CB NGP 4 61 10.231 -11.180 -3.456 0.00 0.00 B +ATOM 869 N NGP 4 62 12.547 -12.544 -4.669 0.00 0.00 N +ATOM 870 H NGP 4 62 12.935 -12.108 -3.899 0.00 0.00 H +ATOM 871 CA NGP 4 62 13.469 -12.702 -5.809 0.00 0.00 C +ATOM 872 C NGP 4 62 13.611 -14.200 -6.127 0.00 0.00 C +ATOM 873 O NGP 4 62 13.540 -14.634 -7.254 0.00 0.00 O +ATOM 874 CB NGP 4 62 14.830 -12.031 -5.669 0.00 0.00 B +ATOM 875 N NGP 4 63 13.813 -14.965 -5.102 0.00 0.00 N +ATOM 876 H NGP 4 63 13.871 -14.616 -4.193 0.00 0.00 H +ATOM 877 CA NGP 4 63 13.976 -16.432 -5.186 0.00 0.00 C +ATOM 878 C NGP 4 63 12.718 -17.074 -5.741 0.00 0.00 C +ATOM 879 O NGP 4 63 12.748 -17.868 -6.619 0.00 0.00 O +ATOM 880 CB NGP 4 63 14.457 -17.132 -3.928 0.00 0.00 B +ATOM 881 N NGP 4 64 11.623 -16.706 -5.202 0.00 0.00 N +ATOM 882 H NGP 4 64 11.599 -16.066 -4.495 0.00 0.00 H +ATOM 883 CA NGP 4 64 10.304 -17.201 -5.589 0.00 0.00 C +ATOM 884 C NGP 4 64 9.977 -16.944 -7.063 0.00 0.00 C +ATOM 885 O NGP 4 64 9.519 -17.793 -7.784 0.00 0.00 O +ATOM 886 CB NGP 4 64 9.260 -16.423 -4.806 0.00 0.00 B +ATOM 887 N NGP 4 65 10.226 -15.756 -7.478 0.00 0.00 N +ATOM 888 H NGP 4 65 10.596 -15.072 -6.897 0.00 0.00 H +ATOM 889 CA NGP 4 65 9.985 -15.302 -8.857 0.00 0.00 C +ATOM 890 C NGP 4 65 10.885 -16.019 -9.842 0.00 0.00 C +ATOM 891 O NGP 4 65 10.524 -16.371 -10.930 0.00 0.00 O +ATOM 892 CB NGP 4 65 10.106 -13.753 -9.012 0.00 0.00 B +ATOM 893 N NGP 4 66 12.059 -16.220 -9.427 0.00 0.00 N +ATOM 894 H NGP 4 66 12.351 -15.937 -8.550 0.00 0.00 H +ATOM 895 CA NGP 4 66 13.077 -16.890 -10.216 0.00 0.00 C +ATOM 896 C NGP 4 66 12.552 -18.260 -10.541 0.00 0.00 C +ATOM 897 O NGP 4 66 12.586 -18.712 -11.659 0.00 0.00 O +ATOM 898 CB NGP 4 66 14.437 -16.987 -9.555 0.00 0.00 B +ATOM 899 N NGP 4 67 12.071 -18.896 -9.533 0.00 0.00 N +ATOM 900 H NGP 4 67 12.044 -18.532 -8.632 0.00 0.00 H +ATOM 901 CA NGP 4 67 11.516 -20.225 -9.627 0.00 0.00 C +ATOM 902 C NGP 4 67 10.289 -20.282 -10.548 0.00 0.00 C +ATOM 903 O NGP 4 67 10.148 -21.115 -11.400 0.00 0.00 O +ATOM 904 CB NGP 4 67 11.234 -20.878 -8.260 0.00 0.00 B +ATOM 905 N NGP 4 68 9.417 -19.375 -10.348 0.00 0.00 N +ATOM 906 H NGP 4 68 9.531 -18.704 -9.661 0.00 0.00 H +ATOM 907 CA NGP 4 68 8.168 -19.251 -11.122 0.00 0.00 C +ATOM 908 C NGP 4 68 8.463 -19.034 -12.621 0.00 0.00 C +ATOM 909 O NGP 4 68 7.870 -19.594 -13.506 0.00 0.00 O +ATOM 910 CB NGP 4 68 7.252 -18.122 -10.549 0.00 0.00 B +ATOM 911 N NGP 4 69 9.393 -18.209 -12.871 0.00 0.00 N +ATOM 912 H NGP 4 69 9.871 -17.758 -12.158 0.00 0.00 H +ATOM 913 CA NGP 4 69 9.830 -17.859 -14.241 0.00 0.00 C +ATOM 914 C NGP 4 69 10.886 -18.760 -14.827 0.00 0.00 C +ATOM 915 O NGP 4 69 11.289 -18.636 -15.971 0.00 0.00 O +ATOM 916 CB NGP 4 69 10.400 -16.449 -14.291 0.00 0.00 B +ATOM 917 N NGP 4 70 11.316 -19.663 -14.010 0.00 0.00 N +ATOM 918 H NGP 4 70 10.991 -19.764 -13.088 0.00 0.00 H +ATOM 919 CA NGP 4 70 12.329 -20.630 -14.371 0.00 0.00 C +ATOM 920 C NGP 4 70 13.634 -20.031 -14.920 0.00 0.00 C +ATOM 921 O NGP 4 70 14.072 -20.324 -15.998 0.00 0.00 O +ATOM 922 CB NGP 4 70 11.920 -21.809 -15.216 0.00 0.00 B +ATOM 923 N NGP 4 71 14.233 -19.191 -14.148 0.00 0.00 N +ATOM 924 H NGP 4 71 13.880 -18.956 -13.279 0.00 0.00 H +ATOM 925 CA NGP 4 71 15.498 -18.502 -14.484 0.00 0.00 C +ATOM 926 C NGP 4 71 16.231 -18.550 -13.138 0.00 0.00 C +ATOM 927 O NGP 4 71 15.832 -19.003 -12.187 0.00 0.00 O +ATOM 928 CB NGP 4 71 15.409 -17.076 -14.948 0.00 0.00 B +ATOM 929 N NGP 4 72 17.307 -18.073 -13.093 0.00 0.00 N +ATOM 930 H NGP 4 72 17.629 -17.709 -13.861 0.00 0.00 H +ATOM 931 CA NGP 4 72 18.158 -18.024 -11.897 0.00 0.00 C +ATOM 932 C NGP 4 72 18.024 -16.566 -11.559 0.00 0.00 C +ATOM 933 O NGP 4 72 17.885 -15.765 -12.432 0.00 0.00 O +ATOM 934 CB NGP 4 72 19.621 -18.359 -11.950 0.00 0.00 B +ATOM 935 N NGP 4 73 18.072 -16.255 -10.274 0.00 0.00 N +ATOM 936 H NGP 4 73 18.185 -16.902 -9.570 0.00 0.00 H +ATOM 937 CA NGP 4 73 17.963 -14.909 -9.730 0.00 0.00 C +ATOM 938 C NGP 4 73 18.955 -13.935 -10.410 0.00 0.00 C +ATOM 939 O NGP 4 73 18.677 -12.828 -10.707 0.00 0.00 O +ATOM 940 CB NGP 4 73 18.226 -14.864 -8.203 0.00 0.00 B +ATOM 941 N NGP 4 74 20.110 -14.384 -10.643 0.00 0.00 N +ATOM 942 H NGP 4 74 20.335 -15.277 -10.404 0.00 0.00 H +ATOM 943 CA NGP 4 74 21.205 -13.610 -11.287 0.00 0.00 C +ATOM 944 C NGP 4 74 20.926 -13.068 -12.686 0.00 0.00 C +ATOM 945 O NGP 4 74 21.525 -12.209 -13.178 0.00 0.00 O +ATOM 946 CB NGP 4 74 22.645 -14.040 -11.171 0.00 0.00 B +ATOM 947 N NGP 4 75 20.005 -13.596 -13.301 0.00 0.00 N +ATOM 948 H NGP 4 75 19.522 -14.289 -12.905 0.00 0.00 H +ATOM 949 CA NGP 4 75 19.582 -13.218 -14.652 0.00 0.00 C +ATOM 950 C NGP 4 75 18.873 -11.866 -14.580 0.00 0.00 C +ATOM 951 O NGP 4 75 18.774 -11.165 -15.518 0.00 0.00 O +ATOM 952 CB NGP 4 75 18.754 -14.170 -15.409 0.00 0.00 B +ATOM 953 N NGP 4 76 18.390 -11.530 -13.444 0.00 0.00 N +ATOM 954 H NGP 4 76 18.471 -12.096 -12.688 0.00 0.00 H +ATOM 955 CA NGP 4 76 17.672 -10.273 -13.163 0.00 0.00 C +ATOM 956 C NGP 4 76 18.323 -9.400 -12.112 0.00 0.00 C +ATOM 957 O NGP 4 76 18.338 -8.230 -12.163 0.00 0.00 O +ATOM 958 CB NGP 4 76 16.143 -10.271 -13.003 0.00 0.00 B +ATOM 959 N NGP 4 77 18.856 -10.004 -11.169 0.00 0.00 N +ATOM 960 H NGP 4 77 18.844 -10.948 -11.129 0.00 0.00 H +ATOM 961 CA NGP 4 77 19.531 -9.349 -10.062 0.00 0.00 C +ATOM 962 C NGP 4 77 20.745 -10.010 -9.489 0.00 0.00 C +ATOM 963 O NGP 4 77 20.718 -10.763 -8.574 0.00 0.00 O +ATOM 964 CB NGP 4 77 18.605 -9.106 -8.901 0.00 0.00 B +ATOM 965 N IPR 4 78 21.801 -9.705 -10.054 0.00 0.00 N +ATOM 966 CA IPR 4 78 23.073 -10.229 -9.656 0.00 0.00 C +ATOM 967 C IPR 4 78 23.425 -9.897 -8.215 0.00 0.00 C +ATOM 968 O IPR 4 78 23.977 -10.629 -7.495 0.00 0.00 O +ATOM 969 CB IPR 4 78 24.126 -9.606 -10.536 0.00 0.00 B +ATOM 970 N NGP 4 79 23.091 -8.779 -7.826 0.00 0.00 N +ATOM 971 H NGP 4 79 22.647 -8.190 -8.407 0.00 0.00 H +ATOM 972 CA NGP 4 79 23.337 -8.273 -6.481 0.00 0.00 C +ATOM 973 C NGP 4 79 22.609 -9.102 -5.387 0.00 0.00 C +ATOM 974 O NGP 4 79 23.127 -9.472 -4.387 0.00 0.00 O +ATOM 975 CB NGP 4 79 23.143 -6.795 -6.288 0.00 0.00 B +ATOM 976 N NGP 4 80 21.401 -9.376 -5.611 0.00 0.00 N +ATOM 977 H NGP 4 80 20.984 -9.078 -6.418 0.00 0.00 H +ATOM 978 CA NGP 4 80 20.527 -10.159 -4.689 0.00 0.00 C +ATOM 979 C NGP 4 80 21.095 -11.612 -4.688 0.00 0.00 C +ATOM 980 O NGP 4 80 21.195 -12.282 -3.674 0.00 0.00 O +ATOM 981 CB NGP 4 80 19.009 -10.104 -4.954 0.00 0.00 B +ATOM 982 N NGP 4 81 21.459 -12.070 -5.851 0.00 0.00 N +ATOM 983 H NGP 4 81 21.379 -11.531 -6.669 0.00 0.00 H +ATOM 984 CA NGP 4 81 22.028 -13.439 -6.072 0.00 0.00 C +ATOM 985 C NGP 4 81 23.250 -13.586 -5.166 0.00 0.00 C +ATOM 986 O NGP 4 81 23.488 -14.568 -4.519 0.00 0.00 O +ATOM 987 CB NGP 4 81 22.384 -13.723 -7.532 0.00 0.00 B +ATOM 988 N NGP 4 82 24.008 -12.584 -5.144 0.00 0.00 N +ATOM 989 H NGP 4 82 23.817 -11.793 -5.666 0.00 0.00 H +ATOM 990 CA NGP 4 82 25.230 -12.522 -4.340 0.00 0.00 C +ATOM 991 C NGP 4 82 24.979 -12.472 -2.844 0.00 0.00 C +ATOM 992 O NGP 4 82 25.638 -13.044 -2.066 0.00 0.00 O +ATOM 993 CB NGP 4 82 26.316 -11.581 -4.895 0.00 0.00 B +ATOM 994 N NGP 4 83 24.011 -11.775 -2.476 0.00 0.00 N +ATOM 995 H NGP 4 83 23.480 -11.315 -3.103 0.00 0.00 H +ATOM 996 CA NGP 4 83 23.604 -11.598 -1.086 0.00 0.00 C +ATOM 997 C NGP 4 83 23.124 -12.990 -0.611 0.00 0.00 C +ATOM 998 O NGP 4 83 23.411 -13.428 0.505 0.00 0.00 O +ATOM 999 CB NGP 4 83 22.527 -10.544 -0.934 0.00 0.00 B +ATOM 1000 N NGP 4 84 22.392 -13.663 -1.490 0.00 0.00 N +ATOM 1001 H NGP 4 84 22.161 -13.311 -2.389 0.00 0.00 H +ATOM 1002 CA NGP 4 84 21.828 -15.019 -1.238 0.00 0.00 C +ATOM 1003 C NGP 4 84 23.003 -15.998 -1.069 0.00 0.00 C +ATOM 1004 O NGP 4 84 23.022 -16.855 -0.228 0.00 0.00 O +ATOM 1005 CB NGP 4 84 20.831 -15.511 -2.268 0.00 0.00 B +ATOM 1006 N NGP 4 85 23.973 -15.842 -1.891 0.00 0.00 N +ATOM 1007 H NGP 4 85 23.959 -15.151 -2.570 0.00 0.00 H +ATOM 1008 CA NGP 4 85 25.194 -16.675 -1.899 0.00 0.00 C +ATOM 1009 C NGP 4 85 25.974 -16.486 -0.576 0.00 0.00 C +ATOM 1010 O NGP 4 85 26.432 -17.340 0.067 0.00 0.00 O +ATOM 1011 CB NGP 4 85 26.105 -16.631 -3.183 0.00 0.00 B +ATOM 1012 N NGP 4 86 26.107 -15.348 -0.197 0.00 0.00 N +ATOM 1013 H NGP 4 86 25.739 -14.660 -0.715 0.00 0.00 H +ATOM 1014 CA NGP 4 86 26.820 -14.964 1.043 0.00 0.00 C +ATOM 1015 C NGP 4 86 26.135 -15.497 2.311 0.00 0.00 C +ATOM 1016 O NGP 4 86 26.767 -15.822 3.271 0.00 0.00 O +ATOM 1017 CB NGP 4 86 27.055 -13.485 1.232 0.00 0.00 B +ATOM 1018 N NGP 4 87 24.835 -15.574 2.279 0.00 0.00 N +ATOM 1019 H NGP 4 87 24.327 -15.312 1.505 0.00 0.00 H +ATOM 1020 CA NGP 4 87 23.982 -16.058 3.391 0.00 0.00 C +ATOM 1021 C NGP 4 87 24.234 -17.575 3.445 0.00 0.00 C +ATOM 1022 O NGP 4 87 24.361 -18.179 4.515 0.00 0.00 O +ATOM 1023 CB NGP 4 87 22.450 -15.737 3.293 0.00 0.00 B +ATOM 1024 N NGP 4 88 24.300 -18.162 2.264 0.00 0.00 N +ATOM 1025 H NGP 4 88 24.198 -17.675 1.402 0.00 0.00 H +ATOM 1026 CA NGP 4 88 24.534 -19.611 2.087 0.00 0.00 C +ATOM 1027 C NGP 4 88 25.884 -20.064 2.674 0.00 0.00 C +ATOM 1028 O NGP 4 88 26.091 -21.123 3.181 0.00 0.00 O +ATOM 1029 CB NGP 4 88 24.545 -19.869 0.608 0.00 0.00 B +ATOM 1030 N NGP 4 89 26.785 -19.233 2.588 0.00 0.00 N +ATOM 1031 H NGP 4 89 26.619 -18.380 2.179 0.00 0.00 H +ATOM 1032 CA NGP 4 89 28.147 -19.473 3.089 0.00 0.00 C +ATOM 1033 C NGP 4 89 28.078 -19.723 4.622 0.00 0.00 C +ATOM 1034 O NGP 4 89 28.887 -20.373 5.179 0.00 0.00 O +ATOM 1035 CB NGP 4 89 29.188 -18.345 2.897 0.00 0.00 B +ATOM 1036 N NGP 4 90 27.094 -19.190 5.276 0.00 0.00 N +ATOM 1037 H NGP 4 90 26.442 -18.667 4.826 0.00 0.00 H +ATOM 1038 CA NGP 4 90 26.844 -19.309 6.752 0.00 0.00 C +ATOM 1039 C NGP 4 90 26.136 -20.603 7.178 0.00 0.00 C +ATOM 1040 O NGP 4 90 26.059 -20.932 8.320 0.00 0.00 O +ATOM 1041 CB NGP 4 90 26.166 -18.108 7.390 0.00 0.00 B +ATOM 1042 N NGP 4 91 25.629 -21.317 6.229 0.00 0.00 N +ATOM 1043 H NGP 4 91 25.692 -21.052 5.308 0.00 0.00 H +ATOM 1044 CA NGP 4 91 24.907 -22.593 6.423 0.00 0.00 C +ATOM 1045 C NGP 4 91 25.812 -23.674 6.053 0.00 0.00 C +ATOM 1046 O NGP 4 91 26.012 -24.602 6.815 0.00 0.00 O +ATOM 1047 CB NGP 4 91 23.546 -22.844 5.801 0.00 0.00 B +ATOM 1048 N NGP 4 92 26.416 -23.606 4.960 0.00 0.00 N +ATOM 1049 H NGP 4 92 26.275 -22.881 4.371 0.00 0.00 H +ATOM 1050 CA NGP 4 92 27.345 -24.565 4.447 0.00 0.00 C +ATOM 1051 O NGP 4 92 28.514 -24.485 6.607 0.00 0.00 O +ATOM 1052 CB NGP 4 92 27.649 -24.548 2.924 0.00 0.00 B +ATOM 1053 A DA 1 1 28.286 -1.633 34.834 0.00 0.00 N +ATOM 1054 S DA 1 1 31.964 -2.493 32.816 0.00 0.00 H +ATOM 1055 A DA 1 2 26.126 -2.599 31.912 0.00 0.00 N +ATOM 1056 P DA 1 2 32.743 -4.589 29.700 0.00 0.00 P +ATOM 1057 S DA 1 2 29.054 -5.916 30.211 0.00 0.00 H +ATOM 1058 T DT 1 3 23.611 -3.098 29.528 0.00 0.00 S +ATOM 1059 P DT 1 3 27.439 -8.329 27.793 0.00 0.00 P +ATOM 1060 S DT 1 3 23.867 -7.301 29.608 0.00 0.00 H +ATOM 1061 A DA 1 4 19.555 -2.498 28.773 0.00 0.00 N +ATOM 1062 P DA 1 4 20.862 -9.531 29.120 0.00 0.00 P +ATOM 1063 S DA 1 4 18.331 -6.841 30.576 0.00 0.00 H +ATOM 1064 C DC 1 5 15.968 -1.783 27.732 0.00 0.00 O +ATOM 1065 P DC 1 5 14.723 -7.486 30.963 0.00 0.00 P +ATOM 1066 S DC 1 5 13.709 -3.478 30.944 0.00 0.00 H +ATOM 1067 C DC 1 6 12.859 0.179 25.912 0.00 0.00 O +ATOM 1068 P DC 1 6 10.068 -2.850 31.377 0.00 0.00 P +ATOM 1069 S DC 1 6 10.352 0.684 29.084 0.00 0.00 H +ATOM 1070 A DA 1 7 10.500 1.851 23.202 0.00 0.00 N +ATOM 1071 P DA 1 7 6.695 1.866 28.824 0.00 0.00 P +ATOM 1072 S DA 1 7 7.775 4.353 25.925 0.00 0.00 H +ATOM 1073 C DC 1 8 8.880 2.126 20.169 0.00 0.00 O +ATOM 1074 P DC 1 8 5.670 6.835 24.261 0.00 0.00 P +ATOM 1075 S DC 1 8 7.915 6.171 20.985 0.00 0.00 H +ATOM 1076 T DT 1 9 7.770 2.793 16.113 0.00 0.00 S +ATOM 1077 P DT 1 9 7.311 8.639 18.124 0.00 0.00 P +ATOM 1078 S DT 1 9 9.109 6.861 15.124 0.00 0.00 H +ATOM 1079 G DG 1 10 8.388 2.785 11.419 0.00 0.00 C +ATOM 1080 P DG 1 10 9.693 8.852 11.931 0.00 0.00 P +ATOM 1081 S DG 1 10 11.366 6.217 9.857 0.00 0.00 H +ATOM 1082 G DG 1 11 7.011 2.212 8.183 0.00 0.00 C +ATOM 1083 P DG 1 11 13.025 6.177 6.528 0.00 0.00 P +ATOM 1084 S DG 1 11 11.145 2.743 5.881 0.00 0.00 H +ATOM 1085 C DC 1 12 6.763 -0.613 4.768 0.00 0.00 O +ATOM 1086 P DC 1 12 12.350 0.486 3.216 0.00 0.00 P +ATOM 1087 S DC 1 12 10.483 -2.602 4.074 0.00 0.00 H +ATOM 1088 G DG 1 13 4.403 -1.664 2.243 0.00 0.00 C +ATOM 1089 P DG 1 13 10.673 -6.025 2.607 0.00 0.00 P +ATOM 1090 S DG 1 13 6.808 -5.991 2.449 0.00 0.00 H +ATOM 1091 G DG 1 14 1.338 -1.305 0.036 0.00 0.00 C +ATOM 1092 P DG 1 14 5.021 -8.694 0.558 0.00 0.00 P +ATOM 1093 S DG 1 14 1.944 -6.164 0.335 0.00 0.00 H +ATOM 1094 T DT 1 15 -1.957 -2.213 -2.014 0.00 0.00 S +ATOM 1095 P DT 1 15 -1.243 -7.964 -0.831 0.00 0.00 P +ATOM 1096 S DT 1 15 -4.012 -5.138 0.142 0.00 0.00 H +ATOM 1097 G DG 1 16 -5.351 -1.107 -4.504 0.00 0.00 C +ATOM 1098 P DG 1 16 -7.144 -6.902 -0.908 0.00 0.00 P +ATOM 1099 S DG 1 16 -8.839 -3.579 -2.272 0.00 0.00 H +ATOM 1100 A DA 1 17 -7.009 -0.528 -7.591 0.00 0.00 N +ATOM 1101 P DA 1 17 -12.092 -3.043 -3.864 0.00 0.00 P +ATOM 1102 S DA 1 17 -11.221 0.317 -5.494 0.00 0.00 H +ATOM 1103 T DT 1 18 -8.441 -0.014 -10.790 0.00 0.00 S +ATOM 1104 P DT 1 18 -13.624 2.701 -7.294 0.00 0.00 P +ATOM 1105 S DT 1 18 -10.589 3.594 -9.813 0.00 0.00 H +ATOM 1106 A DA 1 19 -7.499 0.989 -14.879 0.00 0.00 N +ATOM 1107 P DA 1 19 -11.041 6.337 -12.416 0.00 0.00 P +ATOM 1108 S DA 1 19 -7.689 5.713 -14.492 0.00 0.00 H +ATOM 1109 T DT 1 20 -7.436 0.996 -18.472 0.00 0.00 S +ATOM 1110 P DT 1 20 -6.828 7.744 -17.480 0.00 0.00 P +ATOM 1111 S DT 1 20 -4.989 4.318 -19.102 0.00 0.00 H +ATOM 1112 T DT 2 21 -9.648 -5.533 -20.165 0.00 0.00 S +ATOM 1113 S DT 2 21 -9.611 -9.764 -19.983 0.00 0.00 H +ATOM 1114 A DA 2 22 -6.427 -4.848 -18.070 0.00 0.00 N +ATOM 1115 P DA 2 22 -6.671 -11.737 -18.916 0.00 0.00 P +ATOM 1116 S DA 2 22 -4.175 -8.858 -19.101 0.00 0.00 H +ATOM 1117 T DT 2 23 -4.328 -4.142 -15.260 0.00 0.00 S +ATOM 1118 P DT 2 23 -0.814 -9.314 -17.718 0.00 0.00 P +ATOM 1119 S DT 2 23 -0.665 -5.181 -17.362 0.00 0.00 H +ATOM 1120 A DA 2 24 -2.939 -1.133 -12.786 0.00 0.00 N +ATOM 1121 P DA 2 24 2.499 -3.381 -16.795 0.00 0.00 P +ATOM 1122 S DA 2 24 0.911 -0.038 -15.707 0.00 0.00 H +ATOM 1123 T DT 2 25 -1.580 0.477 -9.994 0.00 0.00 S +ATOM 1124 P DT 2 25 2.872 2.993 -14.656 0.00 0.00 P +ATOM 1125 S DT 2 25 -0.071 4.081 -12.224 0.00 0.00 H +ATOM 1126 C DC 2 26 -2.432 2.999 -6.740 0.00 0.00 O +ATOM 1127 P DC 2 26 0.288 7.382 -10.392 0.00 0.00 P +ATOM 1128 S DC 2 26 -2.663 6.819 -8.163 0.00 0.00 H +ATOM 1129 A DA 2 27 -2.656 3.729 -2.750 0.00 0.00 N +ATOM 1130 P DA 2 27 -2.709 9.727 -5.690 0.00 0.00 P +ATOM 1131 S DA 2 27 -4.688 7.973 -2.886 0.00 0.00 H +ATOM 1132 C DC 2 28 -1.111 3.561 0.294 0.00 0.00 O +ATOM 1133 P DC 2 28 -5.737 9.271 0.491 0.00 0.00 P +ATOM 1134 S DC 2 28 -4.553 5.512 1.913 0.00 0.00 H +ATOM 1135 C DC 2 29 0.801 2.313 3.892 0.00 0.00 O +ATOM 1136 P DC 2 29 -5.079 5.688 5.706 0.00 0.00 P +ATOM 1137 S DC 2 29 -2.799 2.553 6.519 0.00 0.00 H +ATOM 1138 G DG 2 30 2.243 -0.614 7.973 0.00 0.00 C +ATOM 1139 P DG 2 30 -3.591 1.506 9.856 0.00 0.00 P +ATOM 1140 S DG 2 30 -1.883 -1.912 9.897 0.00 0.00 H +ATOM 1141 C DC 2 31 3.528 -0.741 11.473 0.00 0.00 O +ATOM 1142 P DC 2 31 -1.876 -4.778 12.382 0.00 0.00 P +ATOM 1143 S DC 2 31 2.053 -4.718 12.046 0.00 0.00 H +ATOM 1144 C DC 2 32 6.438 -1.601 14.053 0.00 0.00 O +ATOM 1145 P DC 2 32 3.694 -7.459 13.966 0.00 0.00 P +ATOM 1146 S DC 2 32 7.099 -5.953 13.735 0.00 0.00 H +ATOM 1147 A DA 2 33 10.365 -2.421 15.583 0.00 0.00 N +ATOM 1148 P DA 2 33 10.080 -8.130 14.357 0.00 0.00 P +ATOM 1149 S DA 2 33 12.751 -5.680 13.162 0.00 0.00 H +ATOM 1150 G DG 2 34 12.870 -0.832 17.559 0.00 0.00 C +ATOM 1151 P DG 2 34 16.473 -5.743 12.871 0.00 0.00 P +ATOM 1152 S DG 2 34 16.450 -1.966 14.361 0.00 0.00 H +ATOM 1153 T DT 2 35 15.150 0.738 19.928 0.00 0.00 S +ATOM 1154 P DT 2 35 19.541 -0.028 15.181 0.00 0.00 P +ATOM 1155 S DT 2 35 17.281 2.930 17.095 0.00 0.00 H +ATOM 1156 G DG 2 36 16.651 3.150 23.044 0.00 0.00 C +ATOM 1157 P DG 2 36 20.340 5.219 17.647 0.00 0.00 P +ATOM 1158 S DG 2 36 18.869 6.881 20.723 0.00 0.00 H +ATOM 1159 G DG 2 37 17.739 3.308 26.589 0.00 0.00 C +ATOM 1160 P DG 2 37 20.132 9.581 22.988 0.00 0.00 P +ATOM 1161 S DG 2 37 18.034 8.301 26.125 0.00 0.00 H +ATOM 1162 T DT 2 38 19.872 3.362 29.424 0.00 0.00 S +ATOM 1163 P DT 2 38 18.266 9.820 29.430 0.00 0.00 P +ATOM 1164 S DT 2 38 17.354 6.361 31.286 0.00 0.00 H +ATOM 1165 A DA 2 39 20.514 0.886 32.843 0.00 0.00 N +ATOM 1166 P DA 2 39 16.652 6.330 35.026 0.00 0.00 P +ATOM 1167 S DA 2 39 16.753 2.435 35.270 0.00 0.00 H +ATOM 1168 T DT 2 40 22.109 -0.693 35.722 0.00 0.00 S +ATOM 1169 P DT 2 40 16.102 0.576 38.356 0.00 0.00 P +ATOM 1170 S DT 2 40 18.464 -2.523 37.564 0.00 0.00 H diff --git a/examples/Protein_DNA/fixed.pdb b/examples/Protein_DNA/fixed.pdb new file mode 100644 index 0000000..41b8568 --- /dev/null +++ b/examples/Protein_DNA/fixed.pdb @@ -0,0 +1,4071 @@ +REMARK 1 CREATED WITH OPENMM 7.5.1, 2021-09-15 +CRYST1 37.220 68.720 57.030 90.00 92.20 90.00 P 1 1 +ATOM 1 O5' DA A 1 31.960 -0.182 33.011 1.00 0.00 O +ATOM 2 HO5' DA A 1 31.676 0.971 32.973 1.00 0.00 H +ATOM 3 C5' DA A 1 33.188 -0.901 32.936 1.00 0.00 C +ATOM 4 H5' DA A 1 33.745 -0.221 32.129 1.00 0.00 H +ATOM 5 H5'' DA A 1 33.937 -0.907 33.868 1.00 0.00 H +ATOM 6 C4' DA A 1 32.885 -2.365 32.858 1.00 0.00 C +ATOM 7 H4' DA A 1 33.825 -3.039 33.166 1.00 0.00 H +ATOM 8 O4' DA A 1 31.900 -2.641 33.907 1.00 0.00 O +ATOM 9 C3' DA A 1 32.237 -2.752 31.534 1.00 0.00 C +ATOM 10 H3' DA A 1 32.752 -2.038 30.723 1.00 0.00 H +ATOM 11 O3' DA A 1 32.782 -3.975 31.126 1.00 0.00 O +ATOM 12 C2' DA A 1 30.756 -2.887 31.924 1.00 0.00 C +ATOM 13 H2' DA A 1 30.706 -2.016 31.103 1.00 0.00 H +ATOM 14 H2'' DA A 1 29.614 -3.201 31.984 1.00 0.00 H +ATOM 15 C1' DA A 1 30.838 -3.361 33.374 1.00 0.00 C +ATOM 16 H1' DA A 1 31.148 -4.457 33.739 1.00 0.00 H +ATOM 17 N9 DA A 1 29.636 -3.074 34.106 1.00 0.00 N +ATOM 18 C8 DA A 1 28.722 -3.923 34.607 1.00 0.00 C +ATOM 19 H8 DA A 1 28.917 -4.955 35.170 1.00 0.00 H +ATOM 20 N7 DA A 1 27.691 -3.373 35.178 1.00 0.00 N +ATOM 21 C5 DA A 1 27.941 -2.060 35.030 1.00 0.00 C +ATOM 22 C6 DA A 1 27.210 -0.931 35.403 1.00 0.00 C +ATOM 23 N6 DA A 1 26.035 -0.949 36.077 1.00 0.00 N +ATOM 24 H61 DA A 1 25.991 -0.055 36.865 1.00 0.00 H +ATOM 25 H62 DA A 1 25.653 -1.884 36.712 1.00 0.00 H +ATOM 26 N1 DA A 1 27.789 0.244 35.094 1.00 0.00 N +ATOM 27 C2 DA A 1 28.991 0.271 34.420 1.00 0.00 C +ATOM 28 H2 DA A 1 29.370 1.392 34.536 1.00 0.00 H +ATOM 29 N3 DA A 1 29.754 -0.723 34.020 1.00 0.00 N +ATOM 30 C4 DA A 1 29.175 -1.863 34.350 1.00 0.00 C +ATOM 31 P DA A 2 32.797 -4.570 29.640 1.00 0.00 P +ATOM 32 OP1 DA A 2 33.899 -5.553 29.594 1.00 0.00 O +ATOM 33 OP2 DA A 2 32.739 -3.481 28.643 1.00 0.00 O +ATOM 34 O5' DA A 2 31.450 -5.384 29.553 1.00 0.00 O +ATOM 35 C5' DA A 2 31.106 -6.246 30.570 1.00 0.00 C +ATOM 36 H5' DA A 2 31.735 -7.246 30.349 1.00 0.00 H +ATOM 37 H5'' DA A 2 31.454 -6.129 31.706 1.00 0.00 H +ATOM 38 C4' DA A 2 29.626 -6.517 30.491 1.00 0.00 C +ATOM 39 H4' DA A 2 29.464 -7.523 31.124 1.00 0.00 H +ATOM 40 O4' DA A 2 28.912 -5.494 31.208 1.00 0.00 O +ATOM 41 C3' DA A 2 29.026 -6.620 29.071 1.00 0.00 C +ATOM 42 H3' DA A 2 29.876 -6.724 28.240 1.00 0.00 H +ATOM 43 O3' DA A 2 28.455 -7.949 28.898 1.00 0.00 O +ATOM 44 C2' DA A 2 27.980 -5.500 29.051 1.00 0.00 C +ATOM 45 H2' DA A 2 27.204 -5.663 28.161 1.00 0.00 H +ATOM 46 H2'' DA A 2 28.633 -4.624 28.564 1.00 0.00 H +ATOM 47 C1' DA A 2 27.724 -5.259 30.546 1.00 0.00 C +ATOM 48 H1' DA A 2 27.006 -5.984 31.165 1.00 0.00 H +ATOM 49 N9 DA A 2 27.352 -3.932 30.838 1.00 0.00 N +ATOM 50 C8 DA A 2 27.884 -2.842 30.262 1.00 0.00 C +ATOM 51 H8 DA A 2 28.603 -2.409 29.414 1.00 0.00 H +ATOM 52 N7 DA A 2 27.344 -1.746 30.699 1.00 0.00 N +ATOM 53 C5 DA A 2 26.394 -2.181 31.618 1.00 0.00 C +ATOM 54 C6 DA A 2 25.474 -1.503 32.457 1.00 0.00 C +ATOM 55 N6 DA A 2 25.362 -0.169 32.478 1.00 0.00 N +ATOM 56 H61 DA A 2 26.071 0.415 31.711 1.00 0.00 H +ATOM 57 H62 DA A 2 25.356 0.663 33.326 1.00 0.00 H +ATOM 58 N1 DA A 2 24.672 -2.258 33.268 1.00 0.00 N +ATOM 59 C2 DA A 2 24.792 -3.595 33.245 1.00 0.00 C +ATOM 60 H2 DA A 2 24.327 -4.370 34.020 1.00 0.00 H +ATOM 61 N3 DA A 2 25.628 -4.323 32.501 1.00 0.00 N +ATOM 62 C4 DA A 2 26.404 -3.536 31.719 1.00 0.00 C +ATOM 63 P DT A 3 27.459 -8.360 27.709 1.00 0.00 P +ATOM 64 OP1 DT A 3 27.555 -9.830 27.498 1.00 0.00 O +ATOM 65 OP2 DT A 3 27.688 -7.428 26.578 1.00 0.00 O +ATOM 66 O5' DT A 3 26.018 -8.047 28.362 1.00 0.00 O +ATOM 67 C5' DT A 3 25.589 -8.535 29.677 1.00 0.00 C +ATOM 68 H5' DT A 3 25.600 -9.733 29.710 1.00 0.00 H +ATOM 69 H5'' DT A 3 26.336 -8.356 30.591 1.00 0.00 H +ATOM 70 C4' DT A 3 24.234 -7.962 30.052 1.00 0.00 C +ATOM 71 H4' DT A 3 24.023 -8.463 31.118 1.00 0.00 H +ATOM 72 O4' DT A 3 24.295 -6.545 30.255 1.00 0.00 O +ATOM 73 C3' DT A 3 23.175 -8.194 28.987 1.00 0.00 C +ATOM 74 H3' DT A 3 23.603 -8.984 28.208 1.00 0.00 H +ATOM 75 O3' DT A 3 22.188 -8.951 29.641 1.00 0.00 O +ATOM 76 C2' DT A 3 22.706 -6.786 28.601 1.00 0.00 C +ATOM 77 H2' DT A 3 21.693 -7.218 28.151 1.00 0.00 H +ATOM 78 H2'' DT A 3 23.060 -6.007 27.778 1.00 0.00 H +ATOM 79 C1' DT A 3 23.059 -6.033 29.860 1.00 0.00 C +ATOM 80 H1' DT A 3 22.357 -6.258 30.802 1.00 0.00 H +ATOM 81 N1 DT A 3 23.290 -4.701 29.678 1.00 0.00 N +ATOM 82 C2 DT A 3 22.619 -3.811 30.464 1.00 0.00 C +ATOM 83 O2 DT A 3 21.773 -4.130 31.276 1.00 0.00 O +ATOM 84 N3 DT A 3 22.958 -2.519 30.233 1.00 0.00 N +ATOM 85 H3 DT A 3 22.823 -1.763 31.127 1.00 0.00 H +ATOM 86 C4 DT A 3 23.899 -2.055 29.339 1.00 0.00 C +ATOM 87 O4 DT A 3 24.090 -0.855 29.246 1.00 0.00 O +ATOM 88 C5 DT A 3 24.589 -3.058 28.558 1.00 0.00 C +ATOM 89 C7 DT A 3 25.631 -2.655 27.554 1.00 0.00 C +ATOM 90 H71 DT A 3 26.158 -1.652 27.941 1.00 0.00 H +ATOM 91 H72 DT A 3 25.074 -2.162 26.616 1.00 0.00 H +ATOM 92 H73 DT A 3 26.585 -3.290 27.230 1.00 0.00 H +ATOM 93 C6 DT A 3 24.261 -4.334 28.777 1.00 0.00 C +ATOM 94 H6 DT A 3 25.126 -5.078 28.466 1.00 0.00 H +ATOM 95 P DA A 4 20.852 -9.597 29.062 1.00 0.00 P +ATOM 96 OP1 DA A 4 20.661 -10.874 29.775 1.00 0.00 O +ATOM 97 OP2 DA A 4 20.897 -9.566 27.591 1.00 0.00 O +ATOM 98 O5' DA A 4 19.719 -8.603 29.584 1.00 0.00 O +ATOM 99 C5' DA A 4 19.581 -8.408 30.992 1.00 0.00 C +ATOM 100 H5' DA A 4 20.555 -8.124 31.623 1.00 0.00 H +ATOM 101 H5'' DA A 4 19.305 -9.432 31.553 1.00 0.00 H +ATOM 102 C4' DA A 4 18.518 -7.385 31.280 1.00 0.00 C +ATOM 103 H4' DA A 4 18.352 -7.393 32.464 1.00 0.00 H +ATOM 104 O4' DA A 4 19.021 -6.090 30.958 1.00 0.00 O +ATOM 105 C3' DA A 4 17.259 -7.582 30.479 1.00 0.00 C +ATOM 106 H3' DA A 4 17.128 -8.751 30.254 1.00 0.00 H +ATOM 107 O3' DA A 4 16.211 -7.505 31.378 1.00 0.00 O +ATOM 108 C2' DA A 4 17.274 -6.441 29.448 1.00 0.00 C +ATOM 109 H2' DA A 4 16.902 -7.339 28.747 1.00 0.00 H +ATOM 110 H2'' DA A 4 17.109 -5.600 28.618 1.00 0.00 H +ATOM 111 C1' DA A 4 18.103 -5.388 30.173 1.00 0.00 C +ATOM 112 H1' DA A 4 17.548 -4.723 30.993 1.00 0.00 H +ATOM 113 N9 DA A 4 18.913 -4.514 29.324 1.00 0.00 N +ATOM 114 C8 DA A 4 19.809 -4.901 28.357 1.00 0.00 C +ATOM 115 H8 DA A 4 19.751 -5.924 27.761 1.00 0.00 H +ATOM 116 N7 DA A 4 20.423 -3.894 27.756 1.00 0.00 N +ATOM 117 C5 DA A 4 19.901 -2.756 28.383 1.00 0.00 C +ATOM 118 C6 DA A 4 20.148 -1.346 28.210 1.00 0.00 C +ATOM 119 N6 DA A 4 21.003 -0.837 27.318 1.00 0.00 N +ATOM 120 H61 DA A 4 21.946 -0.225 27.700 1.00 0.00 H +ATOM 121 H62 DA A 4 21.031 -0.699 26.138 1.00 0.00 H +ATOM 122 N1 DA A 4 19.453 -0.482 29.005 1.00 0.00 N +ATOM 123 C2 DA A 4 18.595 -0.970 29.903 1.00 0.00 C +ATOM 124 H2 DA A 4 17.879 -0.406 30.667 1.00 0.00 H +ATOM 125 N3 DA A 4 18.277 -2.254 30.164 1.00 0.00 N +ATOM 126 C4 DA A 4 18.983 -3.116 29.363 1.00 0.00 C +ATOM 127 P DC A 5 14.682 -7.556 30.936 1.00 0.00 P +ATOM 128 OP1 DC A 5 13.925 -8.277 31.974 1.00 0.00 O +ATOM 129 OP2 DC A 5 14.604 -8.016 29.530 1.00 0.00 O +ATOM 130 O5' DC A 5 14.234 -6.008 31.021 1.00 0.00 O +ATOM 131 C5' DC A 5 14.312 -5.117 32.198 1.00 0.00 C +ATOM 132 H5' DC A 5 15.375 -5.023 32.732 1.00 0.00 H +ATOM 133 H5'' DC A 5 13.676 -5.643 33.065 1.00 0.00 H +ATOM 134 C4' DC A 5 13.753 -3.739 31.816 1.00 0.00 C +ATOM 135 H4' DC A 5 13.700 -3.150 32.854 1.00 0.00 H +ATOM 136 O4' DC A 5 14.685 -3.048 30.966 1.00 0.00 O +ATOM 137 C3' DC A 5 12.460 -3.795 31.012 1.00 0.00 C +ATOM 138 H3' DC A 5 12.003 -4.892 30.870 1.00 0.00 H +ATOM 139 O3' DC A 5 11.526 -3.164 31.775 1.00 0.00 O +ATOM 140 C2' DC A 5 12.693 -2.996 29.719 1.00 0.00 C +ATOM 141 H2' DC A 5 13.107 -3.487 28.718 1.00 0.00 H +ATOM 142 H2'' DC A 5 11.521 -2.999 29.521 1.00 0.00 H +ATOM 143 C1' DC A 5 14.030 -2.317 29.945 1.00 0.00 C +ATOM 144 H1' DC A 5 13.871 -1.289 30.527 1.00 0.00 H +ATOM 145 N1 DC A 5 14.973 -2.347 28.778 1.00 0.00 N +ATOM 146 C2 DC A 5 15.437 -1.067 28.461 1.00 0.00 C +ATOM 147 O2 DC A 5 15.027 -0.089 29.094 1.00 0.00 O +ATOM 148 N3 DC A 5 16.322 -0.924 27.456 1.00 0.00 N +ATOM 149 C4 DC A 5 16.754 -1.975 26.800 1.00 0.00 C +ATOM 150 N4 DC A 5 17.624 -1.764 25.812 1.00 0.00 N +ATOM 151 H41 DC A 5 18.584 -2.445 25.678 1.00 0.00 H +ATOM 152 H42 DC A 5 17.241 -1.024 24.968 1.00 0.00 H +ATOM 153 C5 DC A 5 16.314 -3.286 27.100 1.00 0.00 C +ATOM 154 H5 DC A 5 16.547 -4.203 26.380 1.00 0.00 H +ATOM 155 C6 DC A 5 15.435 -3.429 28.097 1.00 0.00 C +ATOM 156 H6 DC A 5 15.046 -4.514 28.379 1.00 0.00 H +ATOM 157 P DC A 6 10.000 -2.894 31.390 1.00 0.00 P +ATOM 158 OP1 DC A 6 9.342 -2.612 32.709 1.00 0.00 O +ATOM 159 OP2 DC A 6 9.514 -3.993 30.523 1.00 0.00 O +ATOM 160 O5' DC A 6 10.020 -1.548 30.473 1.00 0.00 O +ATOM 161 C5' DC A 6 10.601 -0.292 30.908 1.00 0.00 C +ATOM 162 H5' DC A 6 11.585 -0.788 31.347 1.00 0.00 H +ATOM 163 H5'' DC A 6 10.270 0.397 31.829 1.00 0.00 H +ATOM 164 C4' DC A 6 10.294 0.851 29.957 1.00 0.00 C +ATOM 165 H4' DC A 6 10.255 1.904 30.525 1.00 0.00 H +ATOM 166 O4' DC A 6 11.385 1.014 29.068 1.00 0.00 O +ATOM 167 C3' DC A 6 9.049 0.652 29.118 1.00 0.00 C +ATOM 168 H3' DC A 6 8.340 -0.203 29.568 1.00 0.00 H +ATOM 169 O3' DC A 6 8.144 1.757 29.347 1.00 0.00 O +ATOM 170 C2' DC A 6 9.532 0.583 27.685 1.00 0.00 C +ATOM 171 H2' DC A 6 9.137 -0.526 27.461 1.00 0.00 H +ATOM 172 H2'' DC A 6 9.088 1.098 26.710 1.00 0.00 H +ATOM 173 C1' DC A 6 10.908 1.187 27.772 1.00 0.00 C +ATOM 174 H1' DC A 6 11.008 2.376 27.783 1.00 0.00 H +ATOM 175 N1 DC A 6 11.782 0.499 26.923 1.00 0.00 N +ATOM 176 C2 DC A 6 12.673 1.246 26.227 1.00 0.00 C +ATOM 177 O2 DC A 6 12.668 2.449 26.385 1.00 0.00 O +ATOM 178 N3 DC A 6 13.521 0.665 25.379 1.00 0.00 N +ATOM 179 C4 DC A 6 13.480 -0.635 25.248 1.00 0.00 C +ATOM 180 N4 DC A 6 14.348 -1.199 24.399 1.00 0.00 N +ATOM 181 H41 DC A 6 14.661 -2.340 24.558 1.00 0.00 H +ATOM 182 H42 DC A 6 14.654 -1.043 23.268 1.00 0.00 H +ATOM 183 C5 DC A 6 12.559 -1.433 25.961 1.00 0.00 C +ATOM 184 H5 DC A 6 12.389 -2.585 25.698 1.00 0.00 H +ATOM 185 C6 DC A 6 11.723 -0.823 26.790 1.00 0.00 C +ATOM 186 H6 DC A 6 11.113 -1.649 27.389 1.00 0.00 H +ATOM 187 P DA A 7 6.614 1.821 28.844 1.00 0.00 P +ATOM 188 OP1 DA A 7 5.794 2.249 30.019 1.00 0.00 O +ATOM 189 OP2 DA A 7 6.309 0.562 28.140 1.00 0.00 O +ATOM 190 O5' DA A 7 6.688 2.984 27.749 1.00 0.00 O +ATOM 191 C5' DA A 7 7.898 3.680 27.702 1.00 0.00 C +ATOM 192 H5' DA A 7 7.829 4.235 28.767 1.00 0.00 H +ATOM 193 H5'' DA A 7 9.054 3.406 27.698 1.00 0.00 H +ATOM 194 C4' DA A 7 7.841 4.817 26.732 1.00 0.00 C +ATOM 195 H4' DA A 7 8.124 5.866 27.234 1.00 0.00 H +ATOM 196 O4' DA A 7 8.860 4.609 25.778 1.00 0.00 O +ATOM 197 C3' DA A 7 6.586 4.935 25.896 1.00 0.00 C +ATOM 198 H3' DA A 7 5.582 5.058 26.534 1.00 0.00 H +ATOM 199 O3' DA A 7 6.665 6.180 25.258 1.00 0.00 O +ATOM 200 C2' DA A 7 6.824 3.856 24.889 1.00 0.00 C +ATOM 201 H2' DA A 7 6.199 4.007 23.880 1.00 0.00 H +ATOM 202 H2'' DA A 7 6.210 2.937 25.346 1.00 0.00 H +ATOM 203 C1' DA A 7 8.278 4.136 24.602 1.00 0.00 C +ATOM 204 H1' DA A 7 8.755 4.976 23.905 1.00 0.00 H +ATOM 205 N9 DA A 7 8.957 2.950 24.189 1.00 0.00 N +ATOM 206 C8 DA A 7 8.434 1.720 24.461 1.00 0.00 C +ATOM 207 H8 DA A 7 7.458 1.107 24.768 1.00 0.00 H +ATOM 208 N7 DA A 7 9.164 0.762 23.982 1.00 0.00 N +ATOM 209 C5 DA A 7 10.223 1.414 23.353 1.00 0.00 C +ATOM 210 C6 DA A 7 11.340 0.912 22.644 1.00 0.00 C +ATOM 211 N6 DA A 7 11.563 -0.393 22.483 1.00 0.00 N +ATOM 212 H61 DA A 7 11.264 -1.180 23.328 1.00 0.00 H +ATOM 213 H62 DA A 7 11.731 -1.149 21.581 1.00 0.00 H +ATOM 214 N1 DA A 7 12.215 1.778 22.143 1.00 0.00 N +ATOM 215 C2 DA A 7 11.970 3.063 22.331 1.00 0.00 C +ATOM 216 H2 DA A 7 12.546 4.002 21.882 1.00 0.00 H +ATOM 217 N3 DA A 7 10.953 3.647 22.976 1.00 0.00 N +ATOM 218 C4 DA A 7 10.124 2.747 23.492 1.00 0.00 C +ATOM 219 P DC A 8 5.594 6.850 24.271 1.00 0.00 P +ATOM 220 OP1 DC A 8 5.640 8.267 24.619 1.00 0.00 O +ATOM 221 OP2 DC A 8 4.292 6.133 24.317 1.00 0.00 O +ATOM 222 O5' DC A 8 6.232 6.733 22.830 1.00 0.00 O +ATOM 223 C5' DC A 8 7.448 7.345 22.714 1.00 0.00 C +ATOM 224 H5' DC A 8 7.188 8.510 22.575 1.00 0.00 H +ATOM 225 H5'' DC A 8 8.243 7.487 23.596 1.00 0.00 H +ATOM 226 C4' DC A 8 8.111 6.830 21.494 1.00 0.00 C +ATOM 227 H4' DC A 8 9.126 7.464 21.459 1.00 0.00 H +ATOM 228 O4' DC A 8 8.400 5.456 21.599 1.00 0.00 O +ATOM 229 C3' DC A 8 7.278 6.957 20.210 1.00 0.00 C +ATOM 230 H3' DC A 8 6.147 7.314 20.374 1.00 0.00 H +ATOM 231 O3' DC A 8 7.821 8.057 19.486 1.00 0.00 O +ATOM 232 C2' DC A 8 7.507 5.662 19.430 1.00 0.00 C +ATOM 233 H2' DC A 8 8.103 5.704 18.403 1.00 0.00 H +ATOM 234 H2'' DC A 8 6.345 5.453 19.252 1.00 0.00 H +ATOM 235 C1' DC A 8 8.582 5.012 20.258 1.00 0.00 C +ATOM 236 H1' DC A 8 9.681 5.430 20.043 1.00 0.00 H +ATOM 237 N1 DC A 8 8.507 3.599 20.314 1.00 0.00 N +ATOM 238 C2 DC A 8 9.552 2.907 19.686 1.00 0.00 C +ATOM 239 O2 DC A 8 10.420 3.547 19.100 1.00 0.00 O +ATOM 240 N3 DC A 8 9.586 1.577 19.746 1.00 0.00 N +ATOM 241 C4 DC A 8 8.643 0.949 20.400 1.00 0.00 C +ATOM 242 N4 DC A 8 8.699 -0.378 20.411 1.00 0.00 N +ATOM 243 H41 DC A 8 7.949 -1.244 20.080 1.00 0.00 H +ATOM 244 H42 DC A 8 9.061 -0.842 21.444 1.00 0.00 H +ATOM 245 C5 DC A 8 7.557 1.637 21.061 1.00 0.00 C +ATOM 246 H5 DC A 8 6.692 0.985 21.559 1.00 0.00 H +ATOM 247 C6 DC A 8 7.536 2.963 20.997 1.00 0.00 C +ATOM 248 H6 DC A 8 6.465 3.354 21.341 1.00 0.00 H +ATOM 249 P DT A 9 7.247 8.685 18.114 1.00 0.00 P +ATOM 250 OP1 DT A 9 7.705 10.079 18.086 1.00 0.00 O +ATOM 251 OP2 DT A 9 5.785 8.387 18.009 1.00 0.00 O +ATOM 252 O5' DT A 9 8.058 7.945 16.932 1.00 0.00 O +ATOM 253 C5' DT A 9 9.398 8.346 16.489 1.00 0.00 C +ATOM 254 H5' DT A 9 9.758 9.381 16.018 1.00 0.00 H +ATOM 255 H5'' DT A 9 9.923 8.289 17.558 1.00 0.00 H +ATOM 256 C4' DT A 9 9.764 7.526 15.261 1.00 0.00 C +ATOM 257 H4' DT A 9 10.931 7.632 15.025 1.00 0.00 H +ATOM 258 O4' DT A 9 9.738 6.129 15.676 1.00 0.00 O +ATOM 259 C3' DT A 9 8.725 7.647 14.107 1.00 0.00 C +ATOM 260 H3' DT A 9 8.086 8.658 14.128 1.00 0.00 H +ATOM 261 O3' DT A 9 9.345 7.651 12.822 1.00 0.00 O +ATOM 262 C2' DT A 9 7.900 6.367 14.237 1.00 0.00 C +ATOM 263 H2' DT A 9 6.941 6.740 14.848 1.00 0.00 H +ATOM 264 H2'' DT A 9 7.301 6.148 13.230 1.00 0.00 H +ATOM 265 C1' DT A 9 8.920 5.395 14.789 1.00 0.00 C +ATOM 266 H1' DT A 9 9.689 5.096 13.925 1.00 0.00 H +ATOM 267 N1 DT A 9 8.320 4.202 15.458 1.00 0.00 N +ATOM 268 C2 DT A 9 8.985 3.024 15.244 1.00 0.00 C +ATOM 269 O2 DT A 9 9.992 2.946 14.586 1.00 0.00 O +ATOM 270 N3 DT A 9 8.450 1.949 15.841 1.00 0.00 N +ATOM 271 H3 DT A 9 9.330 1.442 16.453 1.00 0.00 H +ATOM 272 C4 DT A 9 7.320 1.927 16.596 1.00 0.00 C +ATOM 273 O4 DT A 9 6.943 0.865 17.076 1.00 0.00 O +ATOM 274 C5 DT A 9 6.654 3.188 16.770 1.00 0.00 C +ATOM 275 C7 DT A 9 5.414 3.271 17.592 1.00 0.00 C +ATOM 276 H71 DT A 9 4.591 4.077 17.262 1.00 0.00 H +ATOM 277 H72 DT A 9 5.602 3.324 18.770 1.00 0.00 H +ATOM 278 H73 DT A 9 4.691 2.309 17.651 1.00 0.00 H +ATOM 279 C6 DT A 9 7.183 4.257 16.199 1.00 0.00 C +ATOM 280 H6 DT A 9 6.468 5.201 16.284 1.00 0.00 H +ATOM 281 P DG A 10 9.659 8.939 11.935 1.00 0.00 P +ATOM 282 OP1 DG A 10 10.588 9.766 12.726 1.00 0.00 O +ATOM 283 OP2 DG A 10 8.383 9.503 11.418 1.00 0.00 O +ATOM 284 O5' DG A 10 10.523 8.318 10.748 1.00 0.00 O +ATOM 285 C5' DG A 10 11.797 7.778 11.083 1.00 0.00 C +ATOM 286 H5' DG A 10 12.622 8.626 10.893 1.00 0.00 H +ATOM 287 H5'' DG A 10 12.009 7.441 12.208 1.00 0.00 H +ATOM 288 C4' DG A 10 12.115 6.640 10.163 1.00 0.00 C +ATOM 289 H4' DG A 10 13.259 6.350 10.366 1.00 0.00 H +ATOM 290 O4' DG A 10 11.495 5.455 10.657 1.00 0.00 O +ATOM 291 C3' DG A 10 11.678 6.819 8.706 1.00 0.00 C +ATOM 292 H3' DG A 10 11.909 7.969 8.481 1.00 0.00 H +ATOM 293 O3' DG A 10 12.765 6.293 8.018 1.00 0.00 O +ATOM 294 C2' DG A 10 10.418 5.948 8.581 1.00 0.00 C +ATOM 295 H2' DG A 10 10.192 6.867 7.853 1.00 0.00 H +ATOM 296 H2'' DG A 10 9.404 5.340 8.470 1.00 0.00 H +ATOM 297 C1' DG A 10 10.648 4.912 9.685 1.00 0.00 C +ATOM 298 H1' DG A 10 11.284 3.936 9.427 1.00 0.00 H +ATOM 299 N9 DG A 10 9.483 4.479 10.378 1.00 0.00 N +ATOM 300 C8 DG A 10 8.504 5.360 10.665 1.00 0.00 C +ATOM 301 H8 DG A 10 8.156 6.480 10.469 1.00 0.00 H +ATOM 302 N7 DG A 10 7.524 4.824 11.318 1.00 0.00 N +ATOM 303 C5 DG A 10 7.899 3.507 11.475 1.00 0.00 C +ATOM 304 C6 DG A 10 7.216 2.444 12.105 1.00 0.00 C +ATOM 305 O6 DG A 10 6.114 2.472 12.665 1.00 0.00 O +ATOM 306 N1 DG A 10 7.958 1.268 12.048 1.00 0.00 N +ATOM 307 H1 DG A 10 8.136 0.866 13.147 1.00 0.00 H +ATOM 308 C2 DG A 10 9.186 1.166 11.451 1.00 0.00 C +ATOM 309 N2 DG A 10 9.763 -0.029 11.475 1.00 0.00 N +ATOM 310 H21 DG A 10 9.693 -1.148 11.072 1.00 0.00 H +ATOM 311 H22 DG A 10 10.942 0.127 11.355 1.00 0.00 H +ATOM 312 N3 DG A 10 9.814 2.155 10.854 1.00 0.00 N +ATOM 313 C4 DG A 10 9.126 3.295 10.931 1.00 0.00 C +ATOM 314 P DG A 11 13.061 6.241 6.472 1.00 0.00 P +ATOM 315 OP1 DG A 11 14.544 6.206 6.322 1.00 0.00 O +ATOM 316 OP2 DG A 11 12.270 7.300 5.801 1.00 0.00 O +ATOM 317 O5' DG A 11 12.450 4.785 6.079 1.00 0.00 O +ATOM 318 C5' DG A 11 12.962 3.473 6.488 1.00 0.00 C +ATOM 319 H5' DG A 11 14.062 3.299 6.048 1.00 0.00 H +ATOM 320 H5'' DG A 11 13.238 3.367 7.646 1.00 0.00 H +ATOM 321 C4' DG A 11 11.963 2.414 6.081 1.00 0.00 C +ATOM 322 H4' DG A 11 12.458 1.388 6.449 1.00 0.00 H +ATOM 323 O4' DG A 11 10.803 2.551 6.909 1.00 0.00 O +ATOM 324 C3' DG A 11 11.475 2.529 4.624 1.00 0.00 C +ATOM 325 H3' DG A 11 12.314 2.999 3.928 1.00 0.00 H +ATOM 326 O3' DG A 11 11.362 1.241 4.122 1.00 0.00 O +ATOM 327 C2' DG A 11 10.081 3.115 4.770 1.00 0.00 C +ATOM 328 H2' DG A 11 9.548 2.962 3.714 1.00 0.00 H +ATOM 329 H2'' DG A 11 10.152 4.304 4.805 1.00 0.00 H +ATOM 330 C1' DG A 11 9.698 2.442 6.074 1.00 0.00 C +ATOM 331 H1' DG A 11 9.522 1.268 5.974 1.00 0.00 H +ATOM 332 N9 DG A 11 8.590 3.044 6.722 1.00 0.00 N +ATOM 333 C8 DG A 11 8.028 4.279 6.721 1.00 0.00 C +ATOM 334 H8 DG A 11 8.278 5.371 6.344 1.00 0.00 H +ATOM 335 N7 DG A 11 6.984 4.354 7.488 1.00 0.00 N +ATOM 336 C5 DG A 11 6.856 3.076 8.028 1.00 0.00 C +ATOM 337 C6 DG A 11 5.881 2.541 8.925 1.00 0.00 C +ATOM 338 O6 DG A 11 4.916 3.122 9.448 1.00 0.00 O +ATOM 339 N1 DG A 11 6.097 1.192 9.204 1.00 0.00 N +ATOM 340 H1 DG A 11 5.801 1.015 10.335 1.00 0.00 H +ATOM 341 C2 DG A 11 7.116 0.452 8.681 1.00 0.00 C +ATOM 342 N2 DG A 11 7.172 -0.825 9.076 1.00 0.00 N +ATOM 343 H21 DG A 11 7.109 -1.363 10.131 1.00 0.00 H +ATOM 344 H22 DG A 11 7.920 -1.561 8.508 1.00 0.00 H +ATOM 345 N3 DG A 11 8.036 0.935 7.842 1.00 0.00 N +ATOM 346 C4 DG A 11 7.837 2.254 7.558 1.00 0.00 C +ATOM 347 P DC A 12 12.420 0.525 3.170 1.00 0.00 P +ATOM 348 OP1 DC A 12 13.768 0.601 3.782 1.00 0.00 O +ATOM 349 OP2 DC A 12 12.199 1.010 1.789 1.00 0.00 O +ATOM 350 O5' DC A 12 11.937 -0.983 3.261 1.00 0.00 O +ATOM 351 C5' DC A 12 12.342 -1.809 4.323 1.00 0.00 C +ATOM 352 H5' DC A 12 12.614 -1.334 5.386 1.00 0.00 H +ATOM 353 H5'' DC A 12 13.404 -2.285 4.030 1.00 0.00 H +ATOM 354 C4' DC A 12 11.259 -2.813 4.533 1.00 0.00 C +ATOM 355 H4' DC A 12 11.610 -3.533 5.420 1.00 0.00 H +ATOM 356 O4' DC A 12 10.083 -2.103 4.943 1.00 0.00 O +ATOM 357 C3' DC A 12 10.862 -3.544 3.252 1.00 0.00 C +ATOM 358 H3' DC A 12 11.765 -3.545 2.466 1.00 0.00 H +ATOM 359 O3' DC A 12 10.712 -4.873 3.608 1.00 0.00 O +ATOM 360 C2' DC A 12 9.509 -2.903 2.857 1.00 0.00 C +ATOM 361 H2' DC A 12 8.779 -3.644 2.279 1.00 0.00 H +ATOM 362 H2'' DC A 12 9.818 -2.170 1.967 1.00 0.00 H +ATOM 363 C1' DC A 12 8.974 -2.605 4.250 1.00 0.00 C +ATOM 364 H1' DC A 12 8.662 -3.534 4.929 1.00 0.00 H +ATOM 365 N1 DC A 12 7.941 -1.559 4.389 1.00 0.00 N +ATOM 366 C2 DC A 12 6.841 -1.658 5.248 1.00 0.00 C +ATOM 367 O2 DC A 12 6.685 -2.705 5.882 1.00 0.00 O +ATOM 368 N3 DC A 12 5.952 -0.625 5.348 1.00 0.00 N +ATOM 369 C4 DC A 12 6.159 0.482 4.643 1.00 0.00 C +ATOM 370 N4 DC A 12 5.275 1.492 4.754 1.00 0.00 N +ATOM 371 H41 DC A 12 5.204 2.015 5.812 1.00 0.00 H +ATOM 372 H42 DC A 12 5.229 2.257 3.851 1.00 0.00 H +ATOM 373 C5 DC A 12 7.299 0.599 3.782 1.00 0.00 C +ATOM 374 H5 DC A 12 7.575 1.550 3.134 1.00 0.00 H +ATOM 375 C6 DC A 12 8.161 -0.426 3.700 1.00 0.00 C +ATOM 376 H6 DC A 12 8.998 -0.164 2.899 1.00 0.00 H +ATOM 377 P DG A 13 10.742 -6.059 2.562 1.00 0.00 P +ATOM 378 OP1 DG A 13 11.441 -7.174 3.231 1.00 0.00 O +ATOM 379 OP2 DG A 13 11.208 -5.557 1.236 1.00 0.00 O +ATOM 380 O5' DG A 13 9.196 -6.431 2.439 1.00 0.00 O +ATOM 381 C5' DG A 13 8.400 -6.774 3.526 1.00 0.00 C +ATOM 382 H5' DG A 13 8.478 -6.237 4.589 1.00 0.00 H +ATOM 383 H5'' DG A 13 8.698 -7.909 3.773 1.00 0.00 H +ATOM 384 C4' DG A 13 6.959 -6.588 3.117 1.00 0.00 C +ATOM 385 H4' DG A 13 6.309 -7.188 3.923 1.00 0.00 H +ATOM 386 O4' DG A 13 6.641 -5.167 3.160 1.00 0.00 O +ATOM 387 C3' DG A 13 6.620 -7.054 1.683 1.00 0.00 C +ATOM 388 H3' DG A 13 7.437 -7.890 1.438 1.00 0.00 H +ATOM 389 O3' DG A 13 5.403 -7.768 1.718 1.00 0.00 O +ATOM 390 C2' DG A 13 6.436 -5.738 0.925 1.00 0.00 C +ATOM 391 H2' DG A 13 6.248 -6.411 -0.043 1.00 0.00 H +ATOM 392 H2'' DG A 13 7.147 -4.936 0.408 1.00 0.00 H +ATOM 393 C1' DG A 13 5.848 -4.897 2.047 1.00 0.00 C +ATOM 394 H1' DG A 13 4.794 -5.257 2.474 1.00 0.00 H +ATOM 395 N9 DG A 13 5.714 -3.483 1.767 1.00 0.00 N +ATOM 396 C8 DG A 13 6.464 -2.809 0.859 1.00 0.00 C +ATOM 397 H8 DG A 13 7.461 -2.785 0.211 1.00 0.00 H +ATOM 398 N7 DG A 13 6.096 -1.571 0.751 1.00 0.00 N +ATOM 399 C5 DG A 13 5.009 -1.448 1.631 1.00 0.00 C +ATOM 400 C6 DG A 13 4.184 -0.340 1.944 1.00 0.00 C +ATOM 401 O6 DG A 13 4.271 0.805 1.504 1.00 0.00 O +ATOM 402 N1 DG A 13 3.225 -0.621 2.909 1.00 0.00 N +ATOM 403 H1 DG A 13 3.166 0.226 3.733 1.00 0.00 H +ATOM 404 C2 DG A 13 3.043 -1.846 3.459 1.00 0.00 C +ATOM 405 N2 DG A 13 2.059 -1.963 4.362 1.00 0.00 N +ATOM 406 H21 DG A 13 1.688 -3.071 4.625 1.00 0.00 H +ATOM 407 H22 DG A 13 1.396 -1.418 5.170 1.00 0.00 H +ATOM 408 N3 DG A 13 3.814 -2.884 3.179 1.00 0.00 N +ATOM 409 C4 DG A 13 4.781 -2.599 2.268 1.00 0.00 C +ATOM 410 P DG A 14 5.028 -8.780 0.549 1.00 0.00 P +ATOM 411 OP1 DG A 14 3.966 -9.664 1.068 1.00 0.00 O +ATOM 412 OP2 DG A 14 6.294 -9.361 0.051 1.00 0.00 O +ATOM 413 O5' DG A 14 4.410 -7.818 -0.587 1.00 0.00 O +ATOM 414 C5' DG A 14 2.989 -7.666 -0.824 1.00 0.00 C +ATOM 415 H5' DG A 14 3.238 -7.095 -1.845 1.00 0.00 H +ATOM 416 H5'' DG A 14 2.361 -8.662 -0.938 1.00 0.00 H +ATOM 417 C4' DG A 14 2.242 -6.940 0.292 1.00 0.00 C +ATOM 418 H4' DG A 14 2.237 -7.645 1.258 1.00 0.00 H +ATOM 419 O4' DG A 14 2.893 -5.709 0.610 1.00 0.00 O +ATOM 420 C3' DG A 14 0.810 -6.541 -0.089 1.00 0.00 C +ATOM 421 H3' DG A 14 0.773 -6.218 -1.232 1.00 0.00 H +ATOM 422 O3' DG A 14 -0.035 -7.657 0.090 1.00 0.00 O +ATOM 423 C2' DG A 14 0.528 -5.482 0.939 1.00 0.00 C +ATOM 424 H2' DG A 14 0.362 -5.997 2.015 1.00 0.00 H +ATOM 425 H2'' DG A 14 -0.350 -4.681 0.910 1.00 0.00 H +ATOM 426 C1' DG A 14 1.888 -4.799 0.988 1.00 0.00 C +ATOM 427 H1' DG A 14 2.061 -4.623 2.155 1.00 0.00 H +ATOM 428 N9 DG A 14 2.053 -3.520 0.262 1.00 0.00 N +ATOM 429 C8 DG A 14 3.077 -3.301 -0.631 1.00 0.00 C +ATOM 430 H8 DG A 14 3.937 -4.097 -0.793 1.00 0.00 H +ATOM 431 N7 DG A 14 3.115 -2.075 -1.129 1.00 0.00 N +ATOM 432 C5 DG A 14 2.065 -1.409 -0.498 1.00 0.00 C +ATOM 433 C6 DG A 14 1.586 -0.048 -0.620 1.00 0.00 C +ATOM 434 O6 DG A 14 2.006 0.885 -1.333 1.00 0.00 O +ATOM 435 N1 DG A 14 0.465 0.158 0.203 1.00 0.00 N +ATOM 436 H1 DG A 14 0.726 1.104 0.863 1.00 0.00 H +ATOM 437 C2 DG A 14 -0.106 -0.798 1.026 1.00 0.00 C +ATOM 438 N2 DG A 14 -1.170 -0.419 1.752 1.00 0.00 N +ATOM 439 H21 DG A 14 -1.133 0.397 2.609 1.00 0.00 H +ATOM 440 H22 DG A 14 -2.049 -1.132 2.134 1.00 0.00 H +ATOM 441 N3 DG A 14 0.325 -2.038 1.135 1.00 0.00 N +ATOM 442 C4 DG A 14 1.397 -2.289 0.350 1.00 0.00 C +ATOM 443 P DT A 15 -1.243 -8.021 -0.889 1.00 0.00 P +ATOM 444 OP1 DT A 15 -1.696 -9.385 -0.559 1.00 0.00 O +ATOM 445 OP2 DT A 15 -0.847 -7.689 -2.272 1.00 0.00 O +ATOM 446 O5' DT A 15 -2.395 -7.012 -0.469 1.00 0.00 O +ATOM 447 C5' DT A 15 -2.856 -6.783 0.835 1.00 0.00 C +ATOM 448 H5' DT A 15 -2.069 -6.653 1.718 1.00 0.00 H +ATOM 449 H5'' DT A 15 -3.463 -7.752 1.197 1.00 0.00 H +ATOM 450 C4' DT A 15 -3.976 -5.772 0.744 1.00 0.00 C +ATOM 451 H4' DT A 15 -4.560 -5.772 1.790 1.00 0.00 H +ATOM 452 O4' DT A 15 -3.421 -4.457 0.726 1.00 0.00 O +ATOM 453 C3' DT A 15 -4.866 -5.911 -0.474 1.00 0.00 C +ATOM 454 H3' DT A 15 -4.538 -6.799 -1.204 1.00 0.00 H +ATOM 455 O3' DT A 15 -6.050 -6.325 -0.003 1.00 0.00 O +ATOM 456 C2' DT A 15 -5.066 -4.493 -0.983 1.00 0.00 C +ATOM 457 H2' DT A 15 -6.036 -3.809 -0.880 1.00 0.00 H +ATOM 458 H2'' DT A 15 -4.732 -4.632 -2.115 1.00 0.00 H +ATOM 459 C1' DT A 15 -4.084 -3.635 -0.193 1.00 0.00 C +ATOM 460 H1' DT A 15 -4.582 -2.925 0.632 1.00 0.00 H +ATOM 461 N1 DT A 15 -2.998 -3.097 -1.066 1.00 0.00 N +ATOM 462 C2 DT A 15 -3.243 -1.792 -1.289 1.00 0.00 C +ATOM 463 O2 DT A 15 -4.194 -1.205 -0.819 1.00 0.00 O +ATOM 464 N3 DT A 15 -2.317 -1.173 -2.075 1.00 0.00 N +ATOM 465 H3 DT A 15 -2.180 -0.111 -1.572 1.00 0.00 H +ATOM 466 C4 DT A 15 -1.197 -1.728 -2.652 1.00 0.00 C +ATOM 467 O4 DT A 15 -0.465 -1.042 -3.343 1.00 0.00 O +ATOM 468 C5 DT A 15 -1.008 -3.102 -2.394 1.00 0.00 C +ATOM 469 C7 DT A 15 0.179 -3.812 -2.971 1.00 0.00 C +ATOM 470 H71 DT A 15 0.760 -3.158 -3.784 1.00 0.00 H +ATOM 471 H72 DT A 15 0.981 -3.952 -2.109 1.00 0.00 H +ATOM 472 H73 DT A 15 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1.00 0.00 C +ATOM 673 H5' DA B 2 -4.242 -11.482 -20.180 1.00 0.00 H +ATOM 674 H5'' DA B 2 -5.416 -10.469 -21.073 1.00 0.00 H +ATOM 675 C4' DA B 2 -3.986 -9.419 -19.773 1.00 0.00 C +ATOM 676 H4' DA B 2 -3.328 -9.303 -20.766 1.00 0.00 H +ATOM 677 O4' DA B 2 -4.766 -8.224 -19.750 1.00 0.00 O +ATOM 678 C3' DA B 2 -3.283 -9.544 -18.431 1.00 0.00 C +ATOM 679 H3' DA B 2 -3.477 -10.611 -17.916 1.00 0.00 H +ATOM 680 O3' DA B 2 -1.916 -9.641 -18.718 1.00 0.00 O +ATOM 681 C2' DA B 2 -3.630 -8.266 -17.692 1.00 0.00 C +ATOM 682 H2' DA B 2 -3.964 -8.909 -16.744 1.00 0.00 H +ATOM 683 H2'' DA B 2 -3.096 -7.305 -17.250 1.00 0.00 H +ATOM 684 C1' DA B 2 -4.265 -7.386 -18.765 1.00 0.00 C +ATOM 685 H1' DA B 2 -3.627 -6.693 -19.508 1.00 0.00 H +ATOM 686 N9 DA B 2 -5.398 -6.693 -18.234 1.00 0.00 N +ATOM 687 C8 DA B 2 -6.423 -7.169 -17.476 1.00 0.00 C +ATOM 688 H8 DA B 2 -6.647 -8.071 -16.735 1.00 0.00 H +ATOM 689 N7 DA B 2 -7.301 -6.257 -17.161 1.00 0.00 N +ATOM 690 C5 DA B 2 -6.817 -5.132 -17.779 1.00 0.00 C +ATOM 691 C6 DA B 2 -7.275 -3.818 -17.799 1.00 0.00 C +ATOM 692 N6 DA B 2 -8.394 -3.461 -17.193 1.00 0.00 N +ATOM 693 H61 DA B 2 -9.539 -3.779 -17.138 1.00 0.00 H +ATOM 694 H62 DA B 2 -8.238 -2.725 -16.285 1.00 0.00 H +ATOM 695 N1 DA B 2 -6.566 -2.878 -18.477 1.00 0.00 N +ATOM 696 C2 DA B 2 -5.456 -3.270 -19.078 1.00 0.00 C +ATOM 697 H2 DA B 2 -4.763 -2.576 -19.752 1.00 0.00 H +ATOM 698 N3 DA B 2 -4.917 -4.496 -19.113 1.00 0.00 N +ATOM 699 C4 DA B 2 -5.652 -5.379 -18.423 1.00 0.00 C +ATOM 700 P DT B 3 -0.761 -9.364 -17.673 1.00 0.00 P +ATOM 701 OP1 DT B 3 0.515 -9.762 -18.308 1.00 0.00 O +ATOM 702 OP2 DT B 3 -1.184 -9.982 -16.410 1.00 0.00 O +ATOM 703 O5' DT B 3 -0.775 -7.776 -17.524 1.00 0.00 O +ATOM 704 C5' DT B 3 -0.256 -6.946 -18.538 1.00 0.00 C +ATOM 705 H5' DT B 3 -0.705 -7.110 -19.640 1.00 0.00 H +ATOM 706 H5'' DT B 3 0.874 -7.213 -18.821 1.00 0.00 H +ATOM 707 C4' DT B 3 -0.326 -5.484 -18.114 1.00 0.00 C +ATOM 708 H4' DT B 3 -0.154 -4.903 -19.147 1.00 0.00 H +ATOM 709 O4' DT B 3 -1.661 -5.091 -17.749 1.00 0.00 O +ATOM 710 C3' DT B 3 0.569 -5.045 -16.960 1.00 0.00 C +ATOM 711 H3' DT B 3 1.337 -5.953 -16.840 1.00 0.00 H +ATOM 712 O3' DT B 3 1.344 -4.061 -17.486 1.00 0.00 O +ATOM 713 C2' DT B 3 -0.394 -4.464 -15.917 1.00 0.00 C +ATOM 714 H2' DT B 3 -1.044 -3.879 -15.115 1.00 0.00 H +ATOM 715 H2'' DT B 3 0.549 -4.742 -15.244 1.00 0.00 H +ATOM 716 C1' DT B 3 -1.589 -4.084 -16.766 1.00 0.00 C +ATOM 717 H1' DT B 3 -1.479 -3.119 -17.465 1.00 0.00 H +ATOM 718 N1 DT B 3 -2.863 -4.165 -16.028 1.00 0.00 N +ATOM 719 C2 DT B 3 -3.608 -2.998 -15.989 1.00 0.00 C +ATOM 720 O2 DT B 3 -3.258 -1.947 -16.492 1.00 0.00 O +ATOM 721 N3 DT B 3 -4.777 -3.117 -15.330 1.00 0.00 N +ATOM 722 H3 DT B 3 -4.987 -2.184 -14.634 1.00 0.00 H +ATOM 723 C4 DT B 3 -5.269 -4.246 -14.725 1.00 0.00 C +ATOM 724 O4 DT B 3 -6.345 -4.173 -14.164 1.00 0.00 O +ATOM 725 C5 DT B 3 -4.459 -5.444 -14.805 1.00 0.00 C +ATOM 726 C7 DT B 3 -4.930 -6.719 -14.166 1.00 0.00 C +ATOM 727 H71 DT B 3 -4.071 -7.303 -13.598 1.00 0.00 H +ATOM 728 H72 DT B 3 -5.759 -6.488 -13.330 1.00 0.00 H +ATOM 729 H73 DT B 3 -5.503 -7.550 -14.804 1.00 0.00 H +ATOM 730 C6 DT B 3 -3.302 -5.357 -15.456 1.00 0.00 C +ATOM 731 H6 DT B 3 -2.524 -6.238 -15.288 1.00 0.00 H +ATOM 732 P DA B 4 2.580 -3.414 -16.769 1.00 0.00 P +ATOM 733 OP1 DA B 4 3.519 -3.057 -17.842 1.00 0.00 O +ATOM 734 OP2 DA B 4 3.012 -4.284 -15.658 1.00 0.00 O +ATOM 735 O5' DA B 4 1.963 -2.061 -16.242 1.00 0.00 O +ATOM 736 C5' DA B 4 1.588 -1.138 -17.246 1.00 0.00 C +ATOM 737 H5' DA B 4 0.795 -1.488 -18.067 1.00 0.00 H +ATOM 738 H5'' DA B 4 2.499 -0.774 -17.940 1.00 0.00 H +ATOM 739 C4' DA B 4 1.119 0.125 -16.601 1.00 0.00 C +ATOM 740 H4' DA B 4 0.877 0.964 -17.421 1.00 0.00 H +ATOM 741 O4' DA B 4 -0.183 -0.104 -15.978 1.00 0.00 O +ATOM 742 C3' DA B 4 2.046 0.632 -15.507 1.00 0.00 C +ATOM 743 H3' DA B 4 3.196 0.473 -15.792 1.00 0.00 H +ATOM 744 O3' DA B 4 2.021 2.044 -15.539 1.00 0.00 O +ATOM 745 C2' DA B 4 1.378 0.087 -14.231 1.00 0.00 C +ATOM 746 H2' DA B 4 1.617 0.815 -13.319 1.00 0.00 H +ATOM 747 H2'' DA B 4 1.928 -0.910 -13.915 1.00 0.00 H +ATOM 748 C1' DA B 4 -0.116 0.192 -14.590 1.00 0.00 C +ATOM 749 H1' DA B 4 -0.678 1.245 -14.621 1.00 0.00 H +ATOM 750 N9 DA B 4 -1.074 -0.700 -13.834 1.00 0.00 N +ATOM 751 C8 DA B 4 -0.846 -2.042 -13.582 1.00 0.00 C +ATOM 752 H8 DA B 4 0.208 -2.579 -13.522 1.00 0.00 H +ATOM 753 N7 DA B 4 -1.806 -2.664 -12.928 1.00 0.00 N +ATOM 754 C5 DA B 4 -2.766 -1.692 -12.725 1.00 0.00 C +ATOM 755 C6 DA B 4 -4.010 -1.721 -12.093 1.00 0.00 C +ATOM 756 N6 DA B 4 -4.532 -2.831 -11.507 1.00 0.00 N +ATOM 757 H61 DA B 4 -3.765 -3.339 -10.760 1.00 0.00 H +ATOM 758 H62 DA B 4 -5.602 -3.347 -11.487 1.00 0.00 H +ATOM 759 N1 DA B 4 -4.718 -0.534 -12.056 1.00 0.00 N +ATOM 760 C2 DA B 4 -4.195 0.598 -12.646 1.00 0.00 C +ATOM 761 H2 DA B 4 -4.630 1.697 -12.531 1.00 0.00 H +ATOM 762 N3 DA B 4 -3.028 0.747 -13.263 1.00 0.00 N +ATOM 763 C4 DA B 4 -2.338 -0.442 -13.279 1.00 0.00 C +ATOM 764 P DT B 5 2.959 3.003 -14.654 1.00 0.00 P +ATOM 765 OP1 DT B 5 3.310 4.160 -15.505 1.00 0.00 O +ATOM 766 OP2 DT B 5 4.027 2.193 -14.028 1.00 0.00 O +ATOM 767 O5' DT B 5 1.964 3.557 -13.554 1.00 0.00 O +ATOM 768 C5' DT B 5 0.788 4.124 -14.118 1.00 0.00 C +ATOM 769 H5' DT B 5 1.350 4.839 -14.894 1.00 0.00 H +ATOM 770 H5'' DT B 5 -0.133 3.919 -14.852 1.00 0.00 H +ATOM 771 C4' DT B 5 -0.162 4.564 -13.024 1.00 0.00 C +ATOM 772 H4' DT B 5 -0.998 5.339 -13.386 1.00 0.00 H +ATOM 773 O4' DT B 5 -0.935 3.426 -12.499 1.00 0.00 O +ATOM 774 C3' DT B 5 0.559 5.146 -11.799 1.00 0.00 C +ATOM 775 H3' DT B 5 1.575 5.669 -12.157 1.00 0.00 H +ATOM 776 O3' DT B 5 -0.161 6.278 -11.372 1.00 0.00 O +ATOM 777 C2' DT B 5 0.490 4.013 -10.748 1.00 0.00 C +ATOM 778 H2' DT B 5 0.725 3.078 -10.051 1.00 0.00 H +ATOM 779 H2'' DT B 5 1.373 4.691 -10.306 1.00 0.00 H +ATOM 780 C1' DT B 5 -0.877 3.428 -11.065 1.00 0.00 C +ATOM 781 H1' DT B 5 -1.751 4.175 -10.749 1.00 0.00 H +ATOM 782 N1 DT B 5 -1.153 2.023 -10.556 1.00 0.00 N +ATOM 783 C2 DT B 5 -2.419 1.796 -10.051 1.00 0.00 C +ATOM 784 O2 DT B 5 -3.284 2.655 -10.005 1.00 0.00 O +ATOM 785 N3 DT B 5 -2.631 0.497 -9.623 1.00 0.00 N +ATOM 786 H3 DT B 5 -3.186 0.532 -8.580 1.00 0.00 H +ATOM 787 C4 DT B 5 -1.742 -0.588 -9.644 1.00 0.00 C +ATOM 788 O4 DT B 5 -2.101 -1.690 -9.215 1.00 0.00 O +ATOM 789 C5 DT B 5 -0.442 -0.289 -10.182 1.00 0.00 C +ATOM 790 C7 DT B 5 0.615 -1.360 -10.281 1.00 0.00 C +ATOM 791 H71 DT B 5 0.454 -2.092 -9.353 1.00 0.00 H +ATOM 792 H72 DT B 5 0.746 -1.959 -11.303 1.00 0.00 H +ATOM 793 H73 DT B 5 1.682 -0.901 -10.012 1.00 0.00 H +ATOM 794 C6 DT B 5 -0.219 0.987 -10.613 1.00 0.00 C +ATOM 795 H6 DT B 5 0.879 1.171 -11.023 1.00 0.00 H +ATOM 796 P DC B 6 0.367 7.415 -10.380 1.00 0.00 P +ATOM 797 OP1 DC B 6 0.513 8.617 -11.211 1.00 0.00 O +ATOM 798 OP2 DC B 6 1.499 6.919 -9.568 1.00 0.00 O +ATOM 799 O5' DC B 6 -0.852 7.649 -9.439 1.00 0.00 O +ATOM 800 C5' DC B 6 -2.077 7.467 -9.978 1.00 0.00 C +ATOM 801 H5' DC B 6 -2.195 8.562 -10.455 1.00 0.00 H +ATOM 802 H5'' DC B 6 -2.551 6.816 -10.867 1.00 0.00 H +ATOM 803 C4' DC B 6 -2.984 7.360 -8.823 1.00 0.00 C +ATOM 804 H4' DC B 6 -4.070 7.799 -9.071 1.00 0.00 H +ATOM 805 O4' DC B 6 -3.227 5.977 -8.577 1.00 0.00 O +ATOM 806 C3' DC B 6 -2.314 7.915 -7.558 1.00 0.00 C +ATOM 807 H3' DC B 6 -1.481 8.753 -7.751 1.00 0.00 H +ATOM 808 O3' DC B 6 -3.126 8.856 -6.912 1.00 0.00 O +ATOM 809 C2' DC B 6 -2.066 6.710 -6.698 1.00 0.00 C +ATOM 810 H2' DC B 6 -2.389 6.776 -5.546 1.00 0.00 H +ATOM 811 H2'' DC B 6 -0.874 6.798 -6.564 1.00 0.00 H +ATOM 812 C1' DC B 6 -3.121 5.766 -7.208 1.00 0.00 C +ATOM 813 H1' DC B 6 -4.256 5.965 -6.883 1.00 0.00 H +ATOM 814 N1 DC B 6 -2.684 4.461 -7.029 1.00 0.00 N +ATOM 815 C2 DC B 6 -3.471 3.439 -6.549 1.00 0.00 C +ATOM 816 O2 DC B 6 -4.657 3.662 -6.265 1.00 0.00 O +ATOM 817 N3 DC B 6 -2.931 2.231 -6.405 1.00 0.00 N +ATOM 818 C4 DC B 6 -1.665 2.044 -6.722 1.00 0.00 C +ATOM 819 N4 DC B 6 -1.182 0.814 -6.583 1.00 0.00 N +ATOM 820 H41 DC B 6 -1.367 -0.356 -6.597 1.00 0.00 H +ATOM 821 H42 DC B 6 -0.002 0.773 -6.411 1.00 0.00 H +ATOM 822 C5 DC B 6 -0.830 3.085 -7.216 1.00 0.00 C +ATOM 823 H5 DC B 6 0.350 2.989 -7.096 1.00 0.00 H +ATOM 824 C6 DC B 6 -1.377 4.282 -7.344 1.00 0.00 C +ATOM 825 H6 DC B 6 -0.463 4.954 -7.703 1.00 0.00 H +ATOM 826 P DA B 7 -2.639 9.782 -5.683 1.00 0.00 P +ATOM 827 OP1 DA B 7 -3.217 11.093 -5.970 1.00 0.00 O +ATOM 828 OP2 DA B 7 -1.166 9.641 -5.463 1.00 0.00 O +ATOM 829 O5' DA B 7 -3.460 9.213 -4.426 1.00 0.00 O +ATOM 830 C5' DA B 7 -4.905 9.161 -4.478 1.00 0.00 C +ATOM 831 H5' DA B 7 -5.298 10.290 -4.417 1.00 0.00 H +ATOM 832 H5'' DA B 7 -5.417 8.742 -5.475 1.00 0.00 H +ATOM 833 C4' DA B 7 -5.389 8.413 -3.280 1.00 0.00 C +ATOM 834 H4' DA B 7 -6.584 8.315 -3.340 1.00 0.00 H +ATOM 835 O4' DA B 7 -4.944 7.072 -3.438 1.00 0.00 O +ATOM 836 C3' DA B 7 -4.773 8.925 -1.981 1.00 0.00 C +ATOM 837 H3' DA B 7 -4.550 10.101 -2.024 1.00 0.00 H +ATOM 838 O3' DA B 7 -5.822 8.884 -1.004 1.00 0.00 O +ATOM 839 C2' DA B 7 -3.679 7.898 -1.698 1.00 0.00 C +ATOM 840 H2' DA B 7 -3.522 8.570 -0.719 1.00 0.00 H +ATOM 841 H2'' DA B 7 -2.518 7.681 -1.820 1.00 0.00 H +ATOM 842 C1' DA B 7 -4.354 6.667 -2.257 1.00 0.00 C +ATOM 843 H1' DA B 7 -5.272 6.123 -1.718 1.00 0.00 H +ATOM 844 N9 DA B 7 -3.450 5.643 -2.597 1.00 0.00 N +ATOM 845 C8 DA B 7 -2.316 6.043 -3.220 1.00 0.00 C +ATOM 846 H8 DA B 7 -1.540 6.935 -3.393 1.00 0.00 H +ATOM 847 N7 DA B 7 -1.520 5.062 -3.488 1.00 0.00 N +ATOM 848 C5 DA B 7 -2.211 3.960 -3.014 1.00 0.00 C +ATOM 849 C6 DA B 7 -1.904 2.584 -2.974 1.00 0.00 C +ATOM 850 N6 DA B 7 -0.773 2.074 -3.484 1.00 0.00 N +ATOM 851 H61 DA B 7 0.017 2.755 -4.063 1.00 0.00 H +ATOM 852 H62 DA B 7 -0.138 1.094 -3.287 1.00 0.00 H +ATOM 853 N1 DA B 7 -2.821 1.761 -2.421 1.00 0.00 N +ATOM 854 C2 DA B 7 -3.939 2.321 -1.917 1.00 0.00 C +ATOM 855 H2 DA B 7 -4.699 1.728 -1.220 1.00 0.00 H +ATOM 856 N3 DA B 7 -4.298 3.594 -1.896 1.00 0.00 N +ATOM 857 C4 DA B 7 -3.396 4.337 -2.465 1.00 0.00 C +ATOM 858 P DC B 8 -5.744 9.351 0.530 1.00 0.00 P +ATOM 859 OP1 DC B 8 -7.143 9.644 0.955 1.00 0.00 O +ATOM 860 OP2 DC B 8 -4.690 10.388 0.649 1.00 0.00 O +ATOM 861 O5' DC B 8 -5.277 8.014 1.290 1.00 0.00 O +ATOM 862 C5' DC B 8 -6.096 6.828 1.197 1.00 0.00 C +ATOM 863 H5' DC B 8 -7.013 6.968 1.944 1.00 0.00 H +ATOM 864 H5'' DC B 8 -6.625 6.764 0.123 1.00 0.00 H +ATOM 865 C4' DC B 8 -5.389 5.642 1.811 1.00 0.00 C +ATOM 866 H4' DC B 8 -6.203 4.770 1.903 1.00 0.00 H +ATOM 867 O4' DC B 8 -4.356 5.217 0.953 1.00 0.00 O +ATOM 868 C3' DC B 8 -4.628 5.988 3.083 1.00 0.00 C +ATOM 869 H3' DC B 8 -4.462 7.144 3.338 1.00 0.00 H +ATOM 870 O3' DC B 8 -5.475 5.674 4.193 1.00 0.00 O +ATOM 871 C2' DC B 8 -3.364 5.113 3.032 1.00 0.00 C +ATOM 872 H2' DC B 8 -3.180 4.253 3.831 1.00 0.00 H +ATOM 873 H2'' DC B 8 -2.497 5.926 3.161 1.00 0.00 H +ATOM 874 C1' DC B 8 -3.553 4.381 1.718 1.00 0.00 C +ATOM 875 H1' DC B 8 -4.184 3.364 1.761 1.00 0.00 H +ATOM 876 N1 DC B 8 -2.338 4.204 0.958 1.00 0.00 N +ATOM 877 C2 DC B 8 -1.820 2.921 0.950 1.00 0.00 C +ATOM 878 O2 DC B 8 -2.398 2.040 1.590 1.00 0.00 O +ATOM 879 N3 DC B 8 -0.685 2.679 0.254 1.00 0.00 N +ATOM 880 C4 DC B 8 -0.099 3.657 -0.429 1.00 0.00 C +ATOM 881 N4 DC B 8 1.019 3.358 -1.098 1.00 0.00 N +ATOM 882 H41 DC B 8 2.040 2.867 -0.772 1.00 0.00 H +ATOM 883 H42 DC B 8 1.295 4.049 -2.031 1.00 0.00 H +ATOM 884 C5 DC B 8 -0.621 4.993 -0.435 1.00 0.00 C +ATOM 885 H5 DC B 8 0.104 5.911 -0.656 1.00 0.00 H +ATOM 886 C6 DC B 8 -1.740 5.215 0.263 1.00 0.00 C +ATOM 887 H6 DC B 8 -1.737 6.335 0.668 1.00 0.00 H +ATOM 888 P DC B 9 -5.097 5.750 5.763 1.00 0.00 P +ATOM 889 OP1 DC B 9 -6.344 5.545 6.534 1.00 0.00 O +ATOM 890 OP2 DC B 9 -4.262 6.941 6.012 1.00 0.00 O +ATOM 891 O5' DC B 9 -4.200 4.472 5.973 1.00 0.00 O +ATOM 892 C5' DC B 9 -4.776 3.233 6.239 1.00 0.00 C +ATOM 893 H5' DC B 9 -5.485 2.865 5.347 1.00 0.00 H +ATOM 894 H5'' DC B 9 -5.589 3.305 7.115 1.00 0.00 H +ATOM 895 C4' DC B 9 -3.667 2.295 6.638 1.00 0.00 C +ATOM 896 H4' DC B 9 -4.206 1.223 6.582 1.00 0.00 H +ATOM 897 O4' DC B 9 -2.747 2.100 5.534 1.00 0.00 O +ATOM 898 C3' DC B 9 -2.801 2.760 7.799 1.00 0.00 C +ATOM 899 H3' DC B 9 -3.160 3.708 8.432 1.00 0.00 H +ATOM 900 O3' DC B 9 -2.719 1.683 8.624 1.00 0.00 O +ATOM 901 C2' DC B 9 -1.407 3.026 7.199 1.00 0.00 C +ATOM 902 H2' DC B 9 -0.641 3.049 8.112 1.00 0.00 H +ATOM 903 H2'' DC B 9 -1.434 4.199 6.968 1.00 0.00 H +ATOM 904 C1' DC B 9 -1.411 2.054 6.035 1.00 0.00 C +ATOM 905 H1' DC B 9 -1.335 0.907 6.348 1.00 0.00 H +ATOM 906 N1 DC B 9 -0.370 2.401 4.924 1.00 0.00 N +ATOM 907 C2 DC B 9 0.511 1.357 4.533 1.00 0.00 C +ATOM 908 O2 DC B 9 0.407 0.222 5.045 1.00 0.00 O +ATOM 909 N3 DC B 9 1.425 1.636 3.569 1.00 0.00 N +ATOM 910 C4 DC B 9 1.522 2.875 3.020 1.00 0.00 C +ATOM 911 N4 DC B 9 2.457 3.056 2.085 1.00 0.00 N +ATOM 912 H41 DC B 9 3.535 2.617 2.285 1.00 0.00 H +ATOM 913 H42 DC B 9 2.267 3.989 1.373 1.00 0.00 H +ATOM 914 C5 DC B 9 0.659 3.955 3.405 1.00 0.00 C +ATOM 915 H5 DC B 9 0.720 5.072 2.999 1.00 0.00 H +ATOM 916 C6 DC B 9 -0.256 3.674 4.351 1.00 0.00 C +ATOM 917 H6 DC B 9 -0.692 4.700 4.763 1.00 0.00 H +ATOM 918 P DG B 10 -3.645 1.565 9.895 1.00 0.00 P +ATOM 919 OP1 DG B 10 -5.041 1.638 9.438 1.00 0.00 O +ATOM 920 OP2 DG B 10 -3.142 2.503 10.916 1.00 0.00 O +ATOM 921 O5' DG B 10 -3.358 0.085 10.369 1.00 0.00 O +ATOM 922 C5' DG B 10 -3.631 -0.897 9.434 1.00 0.00 C +ATOM 923 H5' DG B 10 -3.648 -0.786 8.237 1.00 0.00 H +ATOM 924 H5'' DG B 10 -4.765 -1.148 9.722 1.00 0.00 H +ATOM 925 C4' DG B 10 -2.739 -2.115 9.613 1.00 0.00 C +ATOM 926 H4' DG B 10 -3.262 -3.063 9.103 1.00 0.00 H +ATOM 927 O4' DG B 10 -1.527 -2.028 8.843 1.00 0.00 O +ATOM 928 C3' DG B 10 -2.272 -2.478 11.023 1.00 0.00 C +ATOM 929 H3' DG B 10 -3.094 -2.200 11.843 1.00 0.00 H +ATOM 930 O3' DG B 10 -2.227 -3.936 11.096 1.00 0.00 O +ATOM 931 C2' DG B 10 -0.866 -1.861 11.118 1.00 0.00 C +ATOM 932 H2' DG B 10 -1.017 -0.765 11.574 1.00 0.00 H +ATOM 933 H2'' DG B 10 -0.381 -2.377 12.076 1.00 0.00 H +ATOM 934 C1' DG B 10 -0.379 -2.057 9.698 1.00 0.00 C +ATOM 935 H1' DG B 10 0.048 -3.128 9.392 1.00 0.00 H +ATOM 936 N9 DG B 10 0.412 -0.998 9.204 1.00 0.00 N +ATOM 937 C8 DG B 10 0.096 0.302 9.242 1.00 0.00 C +ATOM 938 H8 DG B 10 -0.416 1.000 10.058 1.00 0.00 H +ATOM 939 N7 DG B 10 0.956 1.032 8.636 1.00 0.00 N +ATOM 940 C5 DG B 10 1.873 0.142 8.149 1.00 0.00 C +ATOM 941 C6 DG B 10 3.007 0.369 7.400 1.00 0.00 C +ATOM 942 O6 DG B 10 3.484 1.435 7.011 1.00 0.00 O +ATOM 943 N1 DG B 10 3.642 -0.791 7.100 1.00 0.00 N +ATOM 944 H1 DG B 10 4.809 -0.654 7.239 1.00 0.00 H +ATOM 945 C2 DG B 10 3.201 -2.021 7.488 1.00 0.00 C +ATOM 946 N2 DG B 10 3.964 -3.046 7.085 1.00 0.00 N +ATOM 947 H21 DG B 10 3.544 -4.166 7.065 1.00 0.00 H +ATOM 948 H22 DG B 10 5.089 -3.284 7.373 1.00 0.00 H +ATOM 949 N3 DG B 10 2.128 -2.251 8.181 1.00 0.00 N +ATOM 950 C4 DG B 10 1.518 -1.116 8.470 1.00 0.00 C +ATOM 951 P DC B 11 -1.938 -4.803 12.438 1.00 0.00 P +ATOM 952 OP1 DC B 11 -2.473 -6.192 12.262 1.00 0.00 O +ATOM 953 OP2 DC B 11 -2.330 -3.991 13.620 1.00 0.00 O +ATOM 954 O5' DC B 11 -0.356 -4.942 12.439 1.00 0.00 O +ATOM 955 C5' DC B 11 0.293 -5.687 11.445 1.00 0.00 C +ATOM 956 H5' DC B 11 -0.151 -5.609 10.336 1.00 0.00 H +ATOM 957 H5'' DC B 11 0.109 -6.847 11.678 1.00 0.00 H +ATOM 958 C4' DC B 11 1.745 -5.400 11.569 1.00 0.00 C +ATOM 959 H4' DC B 11 2.235 -6.041 10.685 1.00 0.00 H +ATOM 960 O4' DC B 11 2.013 -4.044 11.233 1.00 0.00 O +ATOM 961 C3' DC B 11 2.239 -5.547 12.991 1.00 0.00 C +ATOM 962 H3' DC B 11 1.444 -5.984 13.774 1.00 0.00 H +ATOM 963 O3' DC B 11 3.159 -6.540 12.880 1.00 0.00 O +ATOM 964 C2' DC B 11 2.882 -4.185 13.350 1.00 0.00 C +ATOM 965 H2' DC B 11 2.185 -3.854 14.264 1.00 0.00 H +ATOM 966 H2'' DC B 11 3.936 -4.309 13.883 1.00 0.00 H +ATOM 967 C1' DC B 11 3.160 -3.671 11.956 1.00 0.00 C +ATOM 968 H1' DC B 11 4.074 -4.185 11.382 1.00 0.00 H +ATOM 969 N1 DC B 11 3.292 -2.222 11.794 1.00 0.00 N +ATOM 970 C2 DC B 11 4.206 -1.562 10.974 1.00 0.00 C +ATOM 971 O2 DC B 11 5.038 -2.227 10.335 1.00 0.00 O +ATOM 972 N3 DC B 11 4.149 -0.206 10.919 1.00 0.00 N +ATOM 973 C4 DC B 11 3.214 0.468 11.635 1.00 0.00 C +ATOM 974 N4 DC B 11 3.199 1.820 11.561 1.00 0.00 N +ATOM 975 H41 DC B 11 2.745 2.646 10.840 1.00 0.00 H +ATOM 976 H42 DC B 11 3.164 2.432 12.584 1.00 0.00 H +ATOM 977 C5 DC B 11 2.269 -0.222 12.464 1.00 0.00 C +ATOM 978 H5 DC B 11 1.551 0.410 13.173 1.00 0.00 H +ATOM 979 C6 DC B 11 2.342 -1.553 12.502 1.00 0.00 C +ATOM 980 H6 DC B 11 1.749 -1.781 13.509 1.00 0.00 H +ATOM 981 P DC B 12 3.639 -7.514 14.022 1.00 0.00 P +ATOM 982 OP1 DC B 12 3.469 -8.893 13.519 1.00 0.00 O +ATOM 983 OP2 DC B 12 3.080 -7.108 15.343 1.00 0.00 O +ATOM 984 O5' DC B 12 5.173 -7.187 14.014 1.00 0.00 O +ATOM 985 C5' DC B 12 5.940 -7.381 12.886 1.00 0.00 C +ATOM 986 H5' DC B 12 5.007 -7.896 12.332 1.00 0.00 H +ATOM 987 H5'' DC B 12 6.563 -7.932 12.011 1.00 0.00 H +ATOM 988 C4' DC B 12 7.220 -6.636 13.113 1.00 0.00 C +ATOM 989 H4' DC B 12 8.008 -6.730 12.216 1.00 0.00 H +ATOM 990 O4' DC B 12 6.931 -5.224 12.924 1.00 0.00 O +ATOM 991 C3' DC B 12 7.778 -6.759 14.552 1.00 0.00 C +ATOM 992 H3' DC B 12 7.447 -7.822 14.996 1.00 0.00 H +ATOM 993 O3' DC B 12 9.242 -6.819 14.524 1.00 0.00 O +ATOM 994 C2' DC B 12 7.307 -5.450 15.196 1.00 0.00 C +ATOM 995 H2' DC B 12 7.187 -6.215 16.111 1.00 0.00 H +ATOM 996 H2'' DC B 12 7.239 -4.477 15.882 1.00 0.00 H +ATOM 997 C1' DC B 12 7.472 -4.513 14.006 1.00 0.00 C +ATOM 998 H1' DC B 12 8.594 -4.326 13.652 1.00 0.00 H +ATOM 999 N1 DC B 12 6.818 -3.121 14.147 1.00 0.00 N +ATOM 1000 C2 DC B 12 7.339 -2.016 13.410 1.00 0.00 C +ATOM 1001 O2 DC B 12 8.312 -2.220 12.654 1.00 0.00 O +ATOM 1002 N3 DC B 12 6.754 -0.760 13.562 1.00 0.00 N +ATOM 1003 C4 DC B 12 5.696 -0.621 14.411 1.00 0.00 C +ATOM 1004 N4 DC B 12 5.137 0.596 14.536 1.00 0.00 N +ATOM 1005 H41 DC B 12 3.996 0.937 14.562 1.00 0.00 H +ATOM 1006 H42 DC B 12 5.621 1.472 15.162 1.00 0.00 H +ATOM 1007 C5 DC B 12 5.170 -1.755 15.156 1.00 0.00 C +ATOM 1008 H5 DC B 12 4.383 -1.499 16.011 1.00 0.00 H +ATOM 1009 C6 DC B 12 5.754 -2.960 15.001 1.00 0.00 C +ATOM 1010 H6 DC B 12 5.228 -3.648 15.821 1.00 0.00 H +ATOM 1011 P DA B 13 10.061 -8.207 14.384 1.00 0.00 P +ATOM 1012 OP1 DA B 13 9.343 -9.026 13.386 1.00 0.00 O +ATOM 1013 OP2 DA B 13 10.283 -8.757 15.755 1.00 0.00 O +ATOM 1014 O5' DA B 13 11.489 -7.766 13.709 1.00 0.00 O +ATOM 1015 C5' DA B 13 11.593 -7.147 12.361 1.00 0.00 C +ATOM 1016 H5' DA B 13 10.617 -6.677 11.861 1.00 0.00 H +ATOM 1017 H5'' DA B 13 11.769 -8.087 11.640 1.00 0.00 H +ATOM 1018 C4' DA B 13 12.681 -6.064 12.303 1.00 0.00 C +ATOM 1019 H4' DA B 13 12.857 -5.863 11.134 1.00 0.00 H +ATOM 1020 O4' DA B 13 12.184 -4.759 12.765 1.00 0.00 O +ATOM 1021 C3' DA B 13 13.915 -6.339 13.139 1.00 0.00 C +ATOM 1022 H3' DA B 13 14.126 -7.512 13.022 1.00 0.00 H +ATOM 1023 O3' DA B 13 15.001 -5.738 12.440 1.00 0.00 O +ATOM 1024 C2' DA B 13 13.581 -5.645 14.485 1.00 0.00 C +ATOM 1025 H2' DA B 13 14.664 -6.048 14.765 1.00 0.00 H +ATOM 1026 H2'' DA B 13 13.018 -5.619 15.524 1.00 0.00 H +ATOM 1027 C1' DA B 13 12.739 -4.432 14.051 1.00 0.00 C +ATOM 1028 H1' DA B 13 13.334 -3.468 13.681 1.00 0.00 H +ATOM 1029 N9 DA B 13 11.650 -4.056 14.989 1.00 0.00 N +ATOM 1030 C8 DA B 13 10.964 -4.761 15.950 1.00 0.00 C +ATOM 1031 H8 DA B 13 10.833 -5.789 16.531 1.00 0.00 H +ATOM 1032 N7 DA B 13 10.044 -4.044 16.558 1.00 0.00 N +ATOM 1033 C5 DA B 13 10.139 -2.786 15.951 1.00 0.00 C +ATOM 1034 C6 DA B 13 9.440 -1.574 16.139 1.00 0.00 C +ATOM 1035 N6 DA B 13 8.480 -1.430 17.033 1.00 0.00 N +ATOM 1036 H61 DA B 13 7.305 -1.295 17.164 1.00 0.00 H +ATOM 1037 H62 DA B 13 8.640 -2.227 17.910 1.00 0.00 H +ATOM 1038 N1 DA B 13 9.760 -0.507 15.407 1.00 0.00 N +ATOM 1039 C2 DA B 13 10.709 -0.631 14.519 1.00 0.00 C +ATOM 1040 H2 DA B 13 11.335 0.292 14.106 1.00 0.00 H +ATOM 1041 N3 DA B 13 11.441 -1.708 14.237 1.00 0.00 N +ATOM 1042 C4 DA B 13 11.097 -2.771 14.999 1.00 0.00 C +ATOM 1043 P DG B 14 16.529 -5.815 12.868 1.00 0.00 P +ATOM 1044 OP1 DG B 14 17.326 -5.957 11.622 1.00 0.00 O +ATOM 1045 OP2 DG B 14 16.667 -6.784 13.984 1.00 0.00 O +ATOM 1046 O5' DG B 14 16.790 -4.351 13.441 1.00 0.00 O +ATOM 1047 C5' DG B 14 16.578 -3.201 12.641 1.00 0.00 C +ATOM 1048 H5' DG B 14 15.633 -3.117 11.907 1.00 0.00 H +ATOM 1049 H5'' DG B 14 17.502 -3.210 11.882 1.00 0.00 H +ATOM 1050 C4' DG B 14 16.618 -1.942 13.493 1.00 0.00 C +ATOM 1051 H4' DG B 14 16.604 -1.060 12.683 1.00 0.00 H +ATOM 1052 O4' DG B 14 15.382 -1.779 14.213 1.00 0.00 O +ATOM 1053 C3' DG B 14 17.757 -1.837 14.515 1.00 0.00 C +ATOM 1054 H3' DG B 14 18.575 -2.563 14.039 1.00 0.00 H +ATOM 1055 O3' DG B 14 18.451 -0.621 14.269 1.00 0.00 O +ATOM 1056 C2' DG B 14 17.045 -1.825 15.869 1.00 0.00 C +ATOM 1057 H2' DG B 14 17.534 -1.005 16.573 1.00 0.00 H +ATOM 1058 H2'' DG B 14 17.137 -2.913 16.336 1.00 0.00 H +ATOM 1059 C1' DG B 14 15.672 -1.276 15.487 1.00 0.00 C +ATOM 1060 H1' DG B 14 15.540 -0.113 15.259 1.00 0.00 H +ATOM 1061 N9 DG B 14 14.623 -1.672 16.386 1.00 0.00 N +ATOM 1062 C8 DG B 14 14.425 -2.903 16.888 1.00 0.00 C +ATOM 1063 H8 DG B 14 15.049 -3.870 16.593 1.00 0.00 H +ATOM 1064 N7 DG B 14 13.420 -2.951 17.697 1.00 0.00 N +ATOM 1065 C5 DG B 14 12.955 -1.665 17.742 1.00 0.00 C +ATOM 1066 C6 DG B 14 11.875 -1.135 18.447 1.00 0.00 C +ATOM 1067 O6 DG B 14 11.104 -1.722 19.203 1.00 0.00 O +ATOM 1068 N1 DG B 14 11.710 0.196 18.211 1.00 0.00 N +ATOM 1069 H1 DG B 14 11.581 0.707 19.274 1.00 0.00 H +ATOM 1070 C2 DG B 14 12.491 0.897 17.377 1.00 0.00 C +ATOM 1071 N2 DG B 14 12.203 2.189 17.265 1.00 0.00 N +ATOM 1072 H21 DG B 14 12.845 2.675 16.379 1.00 0.00 H +ATOM 1073 H22 DG B 14 11.748 3.220 17.633 1.00 0.00 H +ATOM 1074 N3 DG B 14 13.510 0.406 16.713 1.00 0.00 N +ATOM 1075 C4 DG B 14 13.657 -0.888 16.926 1.00 0.00 C +ATOM 1076 P DT B 15 19.622 -0.055 15.196 1.00 0.00 P +ATOM 1077 OP1 DT B 15 20.639 0.493 14.268 1.00 0.00 O +ATOM 1078 OP2 DT B 15 19.988 -1.087 16.191 1.00 0.00 O +ATOM 1079 O5' DT B 15 18.929 1.156 15.969 1.00 0.00 O +ATOM 1080 C5' DT B 15 17.980 1.956 15.316 1.00 0.00 C +ATOM 1081 H5' DT B 15 18.759 2.296 14.476 1.00 0.00 H +ATOM 1082 H5'' DT B 15 16.954 1.857 14.718 1.00 0.00 H +ATOM 1083 C4' DT B 15 17.466 3.030 16.250 1.00 0.00 C +ATOM 1084 H4' DT B 15 17.155 3.994 15.610 1.00 0.00 H +ATOM 1085 O4' DT B 15 16.292 2.573 16.907 1.00 0.00 O +ATOM 1086 C3' DT B 15 18.435 3.458 17.342 1.00 0.00 C +ATOM 1087 H3' DT B 15 19.363 2.742 17.556 1.00 0.00 H +ATOM 1088 O3' DT B 15 19.020 4.692 17.015 1.00 0.00 O +ATOM 1089 C2' DT B 15 17.601 3.603 18.600 1.00 0.00 C +ATOM 1090 H2' DT B 15 17.681 2.972 19.600 1.00 0.00 H +ATOM 1091 H2'' DT B 15 17.750 4.743 18.884 1.00 0.00 H +ATOM 1092 C1' DT B 15 16.243 3.076 18.215 1.00 0.00 C +ATOM 1093 H1' DT B 15 15.534 4.023 18.026 1.00 0.00 H +ATOM 1094 N1 DT B 15 15.822 1.968 19.000 1.00 0.00 N +ATOM 1095 C2 DT B 15 14.742 2.253 19.797 1.00 0.00 C +ATOM 1096 O2 DT B 15 14.230 3.364 19.874 1.00 0.00 O +ATOM 1097 N3 DT B 15 14.284 1.160 20.519 1.00 0.00 N +ATOM 1098 H3 DT B 15 14.274 1.558 21.632 1.00 0.00 H +ATOM 1099 C4 DT B 15 14.789 -0.160 20.505 1.00 0.00 C +ATOM 1100 O4 DT B 15 14.272 -1.021 21.221 1.00 0.00 O +ATOM 1101 C5 DT B 15 15.919 -0.391 19.627 1.00 0.00 C +ATOM 1102 C7 DT B 15 16.543 -1.770 19.536 1.00 0.00 C +ATOM 1103 H71 DT B 15 17.520 -1.747 18.865 1.00 0.00 H +ATOM 1104 H72 DT B 15 16.687 -2.166 20.652 1.00 0.00 H +ATOM 1105 H73 DT B 15 15.733 -2.616 19.273 1.00 0.00 H +ATOM 1106 C6 DT B 15 16.375 0.679 18.914 1.00 0.00 C +ATOM 1107 H6 DT B 15 17.541 0.693 18.686 1.00 0.00 H +ATOM 1108 P DG B 16 20.418 5.196 17.633 1.00 0.00 P +ATOM 1109 OP1 DG B 16 21.026 6.048 16.593 1.00 0.00 O +ATOM 1110 OP2 DG B 16 21.187 4.051 18.174 1.00 0.00 O +ATOM 1111 O5' DG B 16 19.976 6.128 18.832 1.00 0.00 O +ATOM 1112 C5' DG B 16 18.883 6.947 18.707 1.00 0.00 C +ATOM 1113 H5' DG B 16 17.886 6.875 18.051 1.00 0.00 H +ATOM 1114 H5'' DG B 16 19.412 7.854 18.116 1.00 0.00 H +ATOM 1115 C4' DG B 16 18.619 7.514 20.064 1.00 0.00 C +ATOM 1116 H4' DG B 16 17.887 8.449 19.910 1.00 0.00 H +ATOM 1117 O4' DG B 16 17.801 6.590 20.802 1.00 0.00 O +ATOM 1118 C3' DG B 16 19.846 7.726 20.983 1.00 0.00 C +ATOM 1119 H3' DG B 16 20.783 8.208 20.418 1.00 0.00 H +ATOM 1120 O3' DG B 16 19.416 8.725 21.898 1.00 0.00 O +ATOM 1121 C2' DG B 16 19.947 6.418 21.752 1.00 0.00 C +ATOM 1122 H2' DG B 16 20.625 5.475 21.506 1.00 0.00 H +ATOM 1123 H2'' DG B 16 20.683 6.855 22.589 1.00 0.00 H +ATOM 1124 C1' DG B 16 18.471 6.188 22.001 1.00 0.00 C +ATOM 1125 H1' DG B 16 17.932 6.745 22.905 1.00 0.00 H +ATOM 1126 N9 DG B 16 18.101 4.808 22.235 1.00 0.00 N +ATOM 1127 C8 DG B 16 18.916 3.837 21.698 1.00 0.00 C +ATOM 1128 H8 DG B 16 19.993 3.570 21.252 1.00 0.00 H +ATOM 1129 N7 DG B 16 18.498 2.620 21.914 1.00 0.00 N +ATOM 1130 C5 DG B 16 17.320 2.776 22.627 1.00 0.00 C +ATOM 1131 C6 DG B 16 16.428 1.765 23.124 1.00 0.00 C +ATOM 1132 O6 DG B 16 16.516 0.525 23.048 1.00 0.00 O +ATOM 1133 N1 DG B 16 15.372 2.323 23.788 1.00 0.00 N +ATOM 1134 H1 DG B 16 15.062 1.558 24.627 1.00 0.00 H +ATOM 1135 C2 DG B 16 15.173 3.668 23.953 1.00 0.00 C +ATOM 1136 N2 DG B 16 14.055 3.968 24.630 1.00 0.00 N +ATOM 1137 H21 DG B 16 12.879 3.846 24.737 1.00 0.00 H +ATOM 1138 H22 DG B 16 14.073 5.141 24.865 1.00 0.00 H +ATOM 1139 N3 DG B 16 15.980 4.663 23.491 1.00 0.00 N +ATOM 1140 C4 DG B 16 17.053 4.134 22.836 1.00 0.00 C +ATOM 1141 P DG B 17 20.209 9.620 22.981 1.00 0.00 P +ATOM 1142 OP1 DG B 17 19.838 10.998 22.643 1.00 0.00 O +ATOM 1143 OP2 DG B 17 21.654 9.238 23.044 1.00 0.00 O +ATOM 1144 O5' DG B 17 19.468 9.289 24.381 1.00 0.00 O +ATOM 1145 C5' DG B 17 18.030 9.497 24.481 1.00 0.00 C +ATOM 1146 H5' DG B 17 17.256 9.270 23.598 1.00 0.00 H +ATOM 1147 H5'' DG B 17 17.947 10.693 24.505 1.00 0.00 H +ATOM 1148 C4' DG B 17 17.520 8.983 25.797 1.00 0.00 C +ATOM 1149 H4' DG B 17 16.414 9.408 25.963 1.00 0.00 H +ATOM 1150 O4' DG B 17 17.351 7.547 25.696 1.00 0.00 O +ATOM 1151 C3' DG B 17 18.498 9.226 26.936 1.00 0.00 C +ATOM 1152 H3' DG B 17 19.122 10.240 26.801 1.00 0.00 H +ATOM 1153 O3' DG B 17 17.763 9.580 27.992 1.00 0.00 O +ATOM 1154 C2' DG B 17 19.117 7.847 27.153 1.00 0.00 C +ATOM 1155 H2' DG B 17 19.484 7.015 27.920 1.00 0.00 H +ATOM 1156 H2'' DG B 17 20.172 8.410 27.052 1.00 0.00 H +ATOM 1157 C1' DG B 17 17.917 6.957 26.831 1.00 0.00 C +ATOM 1158 H1' DG B 17 16.953 6.872 27.535 1.00 0.00 H +ATOM 1159 N9 DG B 17 18.213 5.553 26.513 1.00 0.00 N +ATOM 1160 C8 DG B 17 19.329 5.368 25.760 1.00 0.00 C +ATOM 1161 H8 DG B 17 20.235 5.917 25.214 1.00 0.00 H +ATOM 1162 N7 DG B 17 19.561 4.113 25.490 1.00 0.00 N +ATOM 1163 C5 DG B 17 18.505 3.421 26.106 1.00 0.00 C +ATOM 1164 C6 DG B 17 18.158 1.992 26.193 1.00 0.00 C +ATOM 1165 O6 DG B 17 18.747 0.998 25.707 1.00 0.00 O +ATOM 1166 N1 DG B 17 16.976 1.797 26.917 1.00 0.00 N +ATOM 1167 H1 DG B 17 17.296 1.061 27.790 1.00 0.00 H +ATOM 1168 C2 DG B 17 16.260 2.811 27.500 1.00 0.00 C +ATOM 1169 N2 DG B 17 15.161 2.467 28.170 1.00 0.00 N +ATOM 1170 H21 DG B 17 14.920 3.277 29.013 1.00 0.00 H +ATOM 1171 H22 DG B 17 14.183 1.808 28.285 1.00 0.00 H +ATOM 1172 N3 DG B 17 16.575 4.078 27.424 1.00 0.00 N +ATOM 1173 C4 DG B 17 17.679 4.312 26.726 1.00 0.00 C +ATOM 1174 P DT B 18 18.319 9.883 29.454 1.00 0.00 P +ATOM 1175 OP1 DT B 18 17.403 10.917 29.980 1.00 0.00 O +ATOM 1176 OP2 DT B 18 19.804 10.104 29.416 1.00 0.00 O +ATOM 1177 O5' DT B 18 17.992 8.556 30.287 1.00 0.00 O +ATOM 1178 C5' DT B 18 16.622 8.165 30.533 1.00 0.00 C +ATOM 1179 H5' DT B 18 15.811 8.225 29.655 1.00 0.00 H +ATOM 1180 H5'' DT B 18 16.175 9.021 31.241 1.00 0.00 H +ATOM 1181 C4' DT B 18 16.598 6.830 31.230 1.00 0.00 C +ATOM 1182 H4' DT B 18 15.437 6.556 31.340 1.00 0.00 H +ATOM 1183 O4' DT B 18 17.158 5.819 30.353 1.00 0.00 O +ATOM 1184 C3' DT B 18 17.429 6.837 32.504 1.00 0.00 C +ATOM 1185 H3' DT B 18 17.826 7.899 32.885 1.00 0.00 H +ATOM 1186 O3' DT B 18 16.512 6.478 33.502 1.00 0.00 O +ATOM 1187 C2' DT B 18 18.508 5.770 32.254 1.00 0.00 C +ATOM 1188 H2' DT B 18 19.616 5.423 31.985 1.00 0.00 H +ATOM 1189 H2'' DT B 18 18.795 6.103 33.369 1.00 0.00 H +ATOM 1190 C1' DT B 18 17.876 4.928 31.152 1.00 0.00 C +ATOM 1191 H1' DT B 18 17.024 4.233 31.611 1.00 0.00 H +ATOM 1192 N1 DT B 18 18.807 4.203 30.347 1.00 0.00 N +ATOM 1193 C2 DT B 18 18.665 2.842 30.194 1.00 0.00 C +ATOM 1194 O2 DT B 18 17.770 2.206 30.719 1.00 0.00 O +ATOM 1195 N3 DT B 18 19.604 2.258 29.412 1.00 0.00 N +ATOM 1196 H3 DT B 18 20.118 1.348 29.967 1.00 0.00 H +ATOM 1197 C4 DT B 18 20.641 2.912 28.787 1.00 0.00 C +ATOM 1198 O4 DT B 18 21.430 2.284 28.104 1.00 0.00 O +ATOM 1199 C5 DT B 18 20.709 4.327 28.998 1.00 0.00 C +ATOM 1200 C7 DT B 18 21.812 5.102 28.355 1.00 0.00 C +ATOM 1201 H71 DT B 18 22.502 5.548 29.231 1.00 0.00 H +ATOM 1202 H72 DT B 18 22.603 4.382 27.809 1.00 0.00 H +ATOM 1203 H73 DT B 18 21.863 6.011 27.579 1.00 0.00 H +ATOM 1204 C6 DT B 18 19.808 4.908 29.759 1.00 0.00 C +ATOM 1205 H6 DT B 18 20.185 5.999 30.048 1.00 0.00 H +ATOM 1206 P DA B 19 16.665 6.402 35.088 1.00 0.00 P +ATOM 1207 OP1 DA B 19 15.405 6.948 35.666 1.00 0.00 O +ATOM 1208 OP2 DA B 19 17.991 6.927 35.497 1.00 0.00 O +ATOM 1209 O5' DA B 19 16.673 4.830 35.319 1.00 0.00 O +ATOM 1210 C5' DA B 19 15.610 4.062 34.817 1.00 0.00 C +ATOM 1211 H5' DA B 19 14.688 4.607 35.361 1.00 0.00 H +ATOM 1212 H5'' DA B 19 15.235 3.940 33.693 1.00 0.00 H +ATOM 1213 C4' DA B 19 15.866 2.618 35.133 1.00 0.00 C +ATOM 1214 H4' DA B 19 14.867 1.976 34.984 1.00 0.00 H +ATOM 1215 O4' DA B 19 16.845 2.063 34.234 1.00 0.00 O +ATOM 1216 C3' DA B 19 16.418 2.387 36.521 1.00 0.00 C +ATOM 1217 H3' DA B 19 15.964 3.192 37.284 1.00 0.00 H +ATOM 1218 O3' DA B 19 15.839 1.236 36.992 1.00 0.00 O +ATOM 1219 C2' DA B 19 17.898 2.184 36.278 1.00 0.00 C +ATOM 1220 H2' DA B 19 18.909 2.772 36.081 1.00 0.00 H +ATOM 1221 H2'' DA B 19 17.953 2.155 37.472 1.00 0.00 H +ATOM 1222 C1' DA B 19 17.853 1.420 34.983 1.00 0.00 C +ATOM 1223 H1' DA B 19 17.624 0.254 35.070 1.00 0.00 H +ATOM 1224 N9 DA B 19 19.039 1.592 34.180 1.00 0.00 N +ATOM 1225 C8 DA B 19 19.646 2.791 33.969 1.00 0.00 C +ATOM 1226 H8 DA B 19 19.808 3.848 34.492 1.00 0.00 H +ATOM 1227 N7 DA B 19 20.667 2.739 33.156 1.00 0.00 N +ATOM 1228 C5 DA B 19 20.723 1.417 32.805 1.00 0.00 C +ATOM 1229 C6 DA B 19 21.568 0.711 31.970 1.00 0.00 C +ATOM 1230 N6 DA B 19 22.598 1.259 31.311 1.00 0.00 N +ATOM 1231 H61 DA B 19 23.772 1.094 31.321 1.00 0.00 H +ATOM 1232 H62 DA B 19 22.655 2.371 30.885 1.00 0.00 H +ATOM 1233 N1 DA B 19 21.336 -0.603 31.842 1.00 0.00 N +ATOM 1234 C2 DA B 19 20.310 -1.153 32.510 1.00 0.00 C +ATOM 1235 H2 DA B 19 20.104 -2.320 32.612 1.00 0.00 H +ATOM 1236 N3 DA B 19 19.447 -0.588 33.316 1.00 0.00 N +ATOM 1237 C4 DA B 19 19.723 0.697 33.441 1.00 0.00 C +ATOM 1238 P DT B 20 16.080 0.605 38.432 1.00 0.00 P +ATOM 1239 OP1 DT B 20 14.759 0.068 38.844 1.00 0.00 O +ATOM 1240 OP2 DT B 20 16.805 1.562 39.295 1.00 0.00 O +ATOM 1241 O5' DT B 20 17.049 -0.617 38.146 1.00 0.00 O +ATOM 1242 C5' DT B 20 16.549 -1.732 37.517 1.00 0.00 C +ATOM 1243 H5' DT B 20 16.015 -1.596 36.455 1.00 0.00 H +ATOM 1244 H5'' DT B 20 15.643 -2.187 38.160 1.00 0.00 H +ATOM 1245 C4' DT B 20 17.616 -2.795 37.443 1.00 0.00 C +ATOM 1246 H4' DT B 20 17.129 -3.782 36.975 1.00 0.00 H +ATOM 1247 O4' DT B 20 18.623 -2.414 36.452 1.00 0.00 O +ATOM 1248 C3' DT B 20 18.331 -3.140 38.763 1.00 0.00 C +ATOM 1249 H3' DT B 20 17.815 -2.935 39.821 1.00 0.00 H +ATOM 1250 O3' DT B 20 18.404 -4.567 38.908 1.00 0.00 O +ATOM 1251 HO3' DT B 20 18.594 -5.665 39.305 1.00 0.00 H +ATOM 1252 C2' DT B 20 19.723 -2.515 38.564 1.00 0.00 C +ATOM 1253 H2' DT B 20 20.578 -3.116 39.150 1.00 0.00 H +ATOM 1254 H2'' DT B 20 19.714 -1.550 39.269 1.00 0.00 H +ATOM 1255 C1' DT B 20 19.887 -2.581 37.017 1.00 0.00 C +ATOM 1256 H1' DT B 20 20.196 -3.718 36.816 1.00 0.00 H +ATOM 1257 N1 DT B 20 20.895 -1.621 36.417 1.00 0.00 N +ATOM 1258 C2 DT B 20 21.757 -2.165 35.482 1.00 0.00 C +ATOM 1259 O2 DT B 20 21.712 -3.328 35.138 1.00 0.00 O +ATOM 1260 N3 DT B 20 22.709 -1.310 34.996 1.00 0.00 N +ATOM 1261 H3 DT B 20 23.685 -1.939 35.233 1.00 0.00 H +ATOM 1262 C4 DT B 20 22.879 0.011 35.338 1.00 0.00 C +ATOM 1263 O4 DT B 20 23.757 0.674 34.793 1.00 0.00 O +ATOM 1264 C5 DT B 20 21.932 0.525 36.299 1.00 0.00 C +ATOM 1265 C7 DT B 20 22.024 1.958 36.743 1.00 0.00 C +ATOM 1266 H71 DT B 20 22.974 1.952 37.478 1.00 0.00 H +ATOM 1267 H72 DT B 20 22.334 2.794 35.944 1.00 0.00 H +ATOM 1268 H73 DT B 20 21.269 2.536 37.472 1.00 0.00 H +ATOM 1269 C6 DT B 20 21.007 -0.308 36.795 1.00 0.00 C +ATOM 1270 H6 DT B 20 20.679 0.051 37.880 1.00 0.00 H +TER 1271 DT B 20 +ATOM 1272 N PRO C 1 4.158 -11.918 21.127 1.00 0.00 N +ATOM 1273 H2 PRO C 1 3.938 -11.656 19.976 1.00 0.00 H +ATOM 1274 H3 PRO C 1 4.422 -10.813 21.529 1.00 0.00 H +ATOM 1275 CA PRO C 1 5.270 -12.723 21.493 1.00 0.00 C +ATOM 1276 HA PRO C 1 6.147 -12.063 21.967 1.00 0.00 H +ATOM 1277 C PRO C 1 5.678 -13.432 20.239 1.00 0.00 C +ATOM 1278 O PRO C 1 4.896 -13.511 19.292 1.00 0.00 O +ATOM 1279 CB PRO C 1 4.693 -13.774 22.447 1.00 0.00 C +ATOM 1280 HB2 PRO C 1 5.467 -13.897 23.352 1.00 0.00 H +ATOM 1281 HB3 PRO C 1 4.454 -14.867 22.020 1.00 0.00 H +ATOM 1282 CG PRO C 1 3.409 -13.181 23.001 1.00 0.00 C +ATOM 1283 HG2 PRO C 1 3.182 -12.525 23.975 1.00 0.00 H +ATOM 1284 HG3 PRO C 1 3.064 -14.197 23.535 1.00 0.00 H +ATOM 1285 CD PRO C 1 2.988 -12.105 22.022 1.00 0.00 C +ATOM 1286 HD2 PRO C 1 1.849 -12.207 22.425 1.00 0.00 H +ATOM 1287 HD3 PRO C 1 2.329 -11.516 21.188 1.00 0.00 H +ATOM 1288 N LEU C 2 6.874 -13.953 20.218 1.00 0.00 N +ATOM 1289 H LEU C 2 7.454 -13.812 21.246 1.00 0.00 H +ATOM 1290 CA LEU C 2 7.341 -14.715 19.077 1.00 0.00 C +ATOM 1291 HA LEU C 2 6.688 -14.411 18.119 1.00 0.00 H +ATOM 1292 C LEU C 2 6.773 -16.171 19.304 1.00 0.00 C +ATOM 1293 O LEU C 2 6.262 -16.454 20.395 1.00 0.00 O +ATOM 1294 CB LEU C 2 8.903 -14.785 19.111 1.00 0.00 C +ATOM 1295 HB2 LEU C 2 9.251 -15.344 18.123 1.00 0.00 H +ATOM 1296 HB3 LEU C 2 9.108 -15.335 20.141 1.00 0.00 H +ATOM 1297 CG LEU C 2 9.595 -13.433 19.060 1.00 0.00 C +ATOM 1298 HG LEU C 2 9.501 -12.867 20.109 1.00 0.00 H +ATOM 1299 CD1 LEU C 2 11.050 -13.624 18.660 1.00 0.00 C +ATOM 1300 HD11 LEU C 2 11.291 -12.947 17.715 1.00 0.00 H +ATOM 1301 HD12 LEU C 2 11.734 -14.591 18.513 1.00 0.00 H +ATOM 1302 HD13 LEU C 2 11.645 -13.071 19.537 1.00 0.00 H +ATOM 1303 CD2 LEU C 2 8.892 -12.602 18.002 1.00 0.00 C +ATOM 1304 HD21 LEU C 2 7.741 -12.637 17.684 1.00 0.00 H +ATOM 1305 HD22 LEU C 2 8.892 -11.507 18.488 1.00 0.00 H +ATOM 1306 HD23 LEU C 2 9.413 -12.544 16.932 1.00 0.00 H +ATOM 1307 N THR C 3 6.874 -17.087 18.308 1.00 0.00 N +ATOM 1308 H THR C 3 6.889 -16.586 17.235 1.00 0.00 H +ATOM 1309 CA THR C 3 6.407 -18.471 18.425 1.00 0.00 C +ATOM 1310 HA THR C 3 5.268 -18.436 18.795 1.00 0.00 H +ATOM 1311 C THR C 3 7.380 -19.226 19.303 1.00 0.00 C +ATOM 1312 O THR C 3 8.501 -18.777 19.535 1.00 0.00 O +ATOM 1313 CB THR C 3 6.407 -19.138 17.043 1.00 0.00 C +ATOM 1314 HB THR C 3 5.852 -20.200 16.962 1.00 0.00 H +ATOM 1315 OG1 THR C 3 7.743 -19.342 16.627 1.00 0.00 O +ATOM 1316 HG1 THR C 3 8.119 -19.600 15.529 1.00 0.00 H +ATOM 1317 CG2 THR C 3 5.665 -18.275 16.028 1.00 0.00 C +ATOM 1318 HG21 THR C 3 5.152 -17.195 16.132 1.00 0.00 H +ATOM 1319 HG22 THR C 3 6.149 -18.190 14.931 1.00 0.00 H +ATOM 1320 HG23 THR C 3 4.648 -18.853 15.729 1.00 0.00 H +ATOM 1321 N GLN C 4 6.958 -20.364 19.776 1.00 0.00 N +ATOM 1322 H GLN C 4 5.781 -20.506 19.898 1.00 0.00 H +ATOM 1323 CA GLN C 4 7.788 -21.186 20.616 1.00 0.00 C +ATOM 1324 HA GLN C 4 7.913 -20.580 21.633 1.00 0.00 H +ATOM 1325 C GLN C 4 9.112 -21.577 19.907 1.00 0.00 C +ATOM 1326 O GLN C 4 10.184 -21.578 20.520 1.00 0.00 O +ATOM 1327 CB GLN C 4 6.955 -22.428 21.032 1.00 0.00 C +ATOM 1328 HB2 GLN C 4 6.822 -23.172 20.102 1.00 0.00 H +ATOM 1329 HB3 GLN C 4 5.831 -22.292 21.415 1.00 0.00 H +ATOM 1330 CG GLN C 4 7.560 -23.330 22.158 1.00 0.00 C +ATOM 1331 HG2 GLN C 4 8.634 -23.721 21.841 1.00 0.00 H +ATOM 1332 HG3 GLN C 4 6.985 -24.356 22.389 1.00 0.00 H +ATOM 1333 CD GLN C 4 7.643 -22.659 23.560 1.00 0.00 C +ATOM 1334 OE1 GLN C 4 8.512 -22.985 24.404 1.00 0.00 O +ATOM 1335 NE2 GLN C 4 6.745 -21.703 23.798 1.00 0.00 N +ATOM 1336 HE21 GLN C 4 7.012 -20.992 24.716 1.00 0.00 H +ATOM 1337 HE22 GLN C 4 5.558 -21.585 23.781 1.00 0.00 H +ATOM 1338 N GLU C 5 9.031 -21.910 18.610 1.00 0.00 N +ATOM 1339 H GLU C 5 8.009 -22.242 18.087 1.00 0.00 H +ATOM 1340 CA GLU C 5 10.220 -22.280 17.866 1.00 0.00 C +ATOM 1341 HA GLU C 5 10.543 -23.300 18.395 1.00 0.00 H +ATOM 1342 C GLU C 5 11.160 -21.071 17.773 1.00 0.00 C +ATOM 1343 O GLU C 5 12.357 -21.214 18.055 1.00 0.00 O +ATOM 1344 CB GLU C 5 9.901 -22.880 16.484 1.00 0.00 C +ATOM 1345 HB2 GLU C 5 9.010 -23.687 16.453 1.00 0.00 H +ATOM 1346 HB3 GLU C 5 9.625 -22.068 15.655 1.00 0.00 H +ATOM 1347 CG GLU C 5 11.082 -23.690 15.892 1.00 0.00 C +ATOM 1348 HG2 GLU C 5 11.331 -24.676 16.520 1.00 0.00 H +ATOM 1349 HG3 GLU C 5 12.056 -23.053 15.612 1.00 0.00 H +ATOM 1350 CD GLU C 5 10.778 -24.345 14.568 1.00 0.00 C +ATOM 1351 OE1 GLU C 5 9.671 -24.390 14.090 1.00 0.00 O +ATOM 1352 OE2 GLU C 5 11.830 -24.863 13.987 1.00 0.00 O +ATOM 1353 N GLN C 6 10.601 -19.848 17.534 1.00 0.00 N +ATOM 1354 H GLN C 6 9.433 -19.806 17.650 1.00 0.00 H +ATOM 1355 CA GLN C 6 11.405 -18.596 17.492 1.00 0.00 C +ATOM 1356 HA GLN C 6 12.165 -18.816 16.599 1.00 0.00 H +ATOM 1357 C GLN C 6 12.057 -18.383 18.871 1.00 0.00 C +ATOM 1358 O GLN C 6 13.210 -17.967 18.979 1.00 0.00 O +ATOM 1359 CB GLN C 6 10.581 -17.352 17.121 1.00 0.00 C +ATOM 1360 HB2 GLN C 6 9.521 -17.486 17.633 1.00 0.00 H +ATOM 1361 HB3 GLN C 6 11.333 -16.451 17.331 1.00 0.00 H +ATOM 1362 CG GLN C 6 10.319 -17.288 15.619 1.00 0.00 C +ATOM 1363 HG2 GLN C 6 11.407 -17.011 15.193 1.00 0.00 H +ATOM 1364 HG3 GLN C 6 10.046 -18.163 14.847 1.00 0.00 H +ATOM 1365 CD GLN C 6 9.395 -16.167 15.212 1.00 0.00 C +ATOM 1366 OE1 GLN C 6 8.392 -15.886 15.882 1.00 0.00 O +ATOM 1367 NE2 GLN C 6 9.725 -15.523 14.097 1.00 0.00 N +ATOM 1368 HE21 GLN C 6 8.848 -15.269 13.323 1.00 0.00 H +ATOM 1369 HE22 GLN C 6 10.649 -15.557 13.345 1.00 0.00 H +ATOM 1370 N LEU C 7 11.332 -18.677 19.944 1.00 0.00 N +ATOM 1371 H LEU C 7 10.274 -19.147 20.156 1.00 0.00 H +ATOM 1372 CA LEU C 7 11.943 -18.498 21.261 1.00 0.00 C +ATOM 1373 HA LEU C 7 12.585 -17.497 21.303 1.00 0.00 H +ATOM 1374 C LEU C 7 13.109 -19.482 21.510 1.00 0.00 C +ATOM 1375 O LEU C 7 14.115 -19.136 22.130 1.00 0.00 O +ATOM 1376 CB LEU C 7 10.932 -18.522 22.404 1.00 0.00 C +ATOM 1377 HB2 LEU C 7 11.561 -18.249 23.383 1.00 0.00 H +ATOM 1378 HB3 LEU C 7 10.467 -19.609 22.587 1.00 0.00 H +ATOM 1379 CG LEU C 7 9.909 -17.409 22.328 1.00 0.00 C +ATOM 1380 HG LEU C 7 9.014 -17.464 21.545 1.00 0.00 H +ATOM 1381 CD1 LEU C 7 9.040 -17.487 23.575 1.00 0.00 C +ATOM 1382 HD11 LEU C 7 8.798 -18.528 24.116 1.00 0.00 H +ATOM 1383 HD12 LEU C 7 9.357 -16.832 24.530 1.00 0.00 H +ATOM 1384 HD13 LEU C 7 7.929 -17.055 23.422 1.00 0.00 H +ATOM 1385 CD2 LEU C 7 10.626 -16.065 22.293 1.00 0.00 C +ATOM 1386 HD21 LEU C 7 11.125 -15.711 21.269 1.00 0.00 H +ATOM 1387 HD22 LEU C 7 11.402 -15.933 23.195 1.00 0.00 H +ATOM 1388 HD23 LEU C 7 9.883 -15.187 22.636 1.00 0.00 H +ATOM 1389 N GLU C 8 12.967 -20.704 21.018 1.00 0.00 N +ATOM 1390 H GLU C 8 12.065 -21.118 20.379 1.00 0.00 H +ATOM 1391 CA GLU C 8 13.990 -21.724 21.167 1.00 0.00 C +ATOM 1392 HA GLU C 8 14.331 -21.908 22.293 1.00 0.00 H +ATOM 1393 C GLU C 8 15.257 -21.331 20.423 1.00 0.00 C +ATOM 1394 O GLU C 8 16.365 -21.455 20.934 1.00 0.00 O +ATOM 1395 CB GLU C 8 13.442 -23.067 20.676 1.00 0.00 C +ATOM 1396 HB2 GLU C 8 13.176 -23.225 19.525 1.00 0.00 H +ATOM 1397 HB3 GLU C 8 14.376 -23.820 20.752 1.00 0.00 H +ATOM 1398 CG GLU C 8 12.481 -23.673 21.712 1.00 0.00 C +ATOM 1399 HG2 GLU C 8 13.014 -24.502 22.399 1.00 0.00 H +ATOM 1400 HG3 GLU C 8 11.814 -22.963 22.406 1.00 0.00 H +ATOM 1401 CD GLU C 8 11.460 -24.630 21.165 1.00 0.00 C +ATOM 1402 OE1 GLU C 8 11.694 -24.999 19.925 1.00 0.00 O +ATOM 1403 OE2 GLU C 8 10.509 -25.017 21.826 1.00 0.00 O +ATOM 1404 N ASP C 9 15.048 -20.821 19.196 1.00 0.00 N +ATOM 1405 H ASP C 9 14.054 -20.681 18.581 1.00 0.00 H +ATOM 1406 CA ASP C 9 16.103 -20.351 18.324 1.00 0.00 C +ATOM 1407 HA ASP C 9 16.953 -21.145 18.096 1.00 0.00 H +ATOM 1408 C ASP C 9 16.899 -19.266 19.075 1.00 0.00 C +ATOM 1409 O ASP C 9 18.128 -19.295 19.084 1.00 0.00 O +ATOM 1410 CB ASP C 9 15.518 -19.785 17.007 1.00 0.00 C +ATOM 1411 HB2 ASP C 9 14.723 -18.898 16.929 1.00 0.00 H +ATOM 1412 HB3 ASP C 9 16.454 -19.219 16.530 1.00 0.00 H +ATOM 1413 CG ASP C 9 15.082 -20.803 15.963 1.00 0.00 C +ATOM 1414 OD1 ASP C 9 15.141 -22.019 16.102 1.00 0.00 O +ATOM 1415 OD2 ASP C 9 14.623 -20.219 14.881 1.00 0.00 O +ATOM 1416 N ALA C 10 16.186 -18.313 19.723 1.00 0.00 N +ATOM 1417 H ALA C 10 15.018 -18.251 19.596 1.00 0.00 H +ATOM 1418 CA ALA C 10 16.836 -17.246 20.488 1.00 0.00 C +ATOM 1419 HA ALA C 10 17.525 -16.735 19.661 1.00 0.00 H +ATOM 1420 C ALA C 10 17.587 -17.802 21.672 1.00 0.00 C +ATOM 1421 O ALA C 10 18.653 -17.306 21.999 1.00 0.00 O +ATOM 1422 CB ALA C 10 15.864 -16.173 20.939 1.00 0.00 C +ATOM 1423 HB1 ALA C 10 14.778 -16.234 20.440 1.00 0.00 H +ATOM 1424 HB2 ALA C 10 16.291 -15.171 20.444 1.00 0.00 H +ATOM 1425 HB3 ALA C 10 15.799 -16.077 22.126 1.00 0.00 H +ATOM 1426 N ARG C 11 17.041 -18.840 22.329 1.00 0.00 N +ATOM 1427 H ARG C 11 15.889 -18.881 22.565 1.00 0.00 H +ATOM 1428 CA ARG C 11 17.731 -19.437 23.479 1.00 0.00 C +ATOM 1429 HA ARG C 11 18.095 -18.601 24.249 1.00 0.00 H +ATOM 1430 C ARG C 11 19.018 -20.132 23.025 1.00 0.00 C +ATOM 1431 O ARG C 11 20.047 -20.042 23.693 1.00 0.00 O +ATOM 1432 CB ARG C 11 16.842 -20.369 24.331 1.00 0.00 C +ATOM 1433 HB2 ARG C 11 16.484 -21.350 23.756 1.00 0.00 H +ATOM 1434 HB3 ARG C 11 17.580 -20.779 25.181 1.00 0.00 H +ATOM 1435 CG ARG C 11 15.810 -19.611 25.189 1.00 0.00 C +ATOM 1436 HG2 ARG C 11 15.021 -18.834 24.742 1.00 0.00 H +ATOM 1437 HG3 ARG C 11 16.363 -18.905 25.986 1.00 0.00 H +ATOM 1438 CD ARG C 11 14.988 -20.456 26.196 1.00 0.00 C +ATOM 1439 HD2 ARG C 11 14.290 -19.732 26.845 1.00 0.00 H +ATOM 1440 HD3 ARG C 11 15.617 -20.961 27.084 1.00 0.00 H +ATOM 1441 NE ARG C 11 14.232 -21.602 25.616 1.00 0.00 N +ATOM 1442 HE ARG C 11 14.780 -22.645 25.800 1.00 0.00 H +ATOM 1443 CZ ARG C 11 12.907 -21.649 25.244 1.00 0.00 C +ATOM 1444 NH1 ARG C 11 12.081 -20.605 25.363 1.00 0.00 N +ATOM 1445 HH11 ARG C 11 11.441 -19.680 24.998 1.00 0.00 H +ATOM 1446 HH12 ARG C 11 11.680 -20.615 26.493 1.00 0.00 H +ATOM 1447 NH2 ARG C 11 12.421 -22.791 24.741 1.00 0.00 N +ATOM 1448 HH21 ARG C 11 11.231 -22.885 24.678 1.00 0.00 H +ATOM 1449 HH22 ARG C 11 12.657 -23.827 25.290 1.00 0.00 H +ATOM 1450 N ARG C 12 18.962 -20.824 21.865 1.00 0.00 N +ATOM 1451 H ARG C 12 18.060 -20.698 21.118 1.00 0.00 H +ATOM 1452 CA ARG C 12 20.142 -21.517 21.309 1.00 0.00 C +ATOM 1453 HA ARG C 12 20.522 -22.176 22.232 1.00 0.00 H +ATOM 1454 C ARG C 12 21.226 -20.504 20.961 1.00 0.00 C +ATOM 1455 O ARG C 12 22.393 -20.665 21.320 1.00 0.00 O +ATOM 1456 CB ARG C 12 19.808 -22.360 20.092 1.00 0.00 C +ATOM 1457 HB2 ARG C 12 19.125 -21.824 19.281 1.00 0.00 H +ATOM 1458 HB3 ARG C 12 20.922 -22.715 19.826 1.00 0.00 H +ATOM 1459 CG ARG C 12 19.239 -23.692 20.515 1.00 0.00 C +ATOM 1460 HG2 ARG C 12 18.243 -23.711 21.185 1.00 0.00 H +ATOM 1461 HG3 ARG C 12 19.948 -24.326 21.248 1.00 0.00 H +ATOM 1462 CD ARG C 12 19.068 -24.674 19.379 1.00 0.00 C +ATOM 1463 HD2 ARG C 12 18.823 -25.768 19.810 1.00 0.00 H +ATOM 1464 HD3 ARG C 12 20.073 -25.012 18.823 1.00 0.00 H +ATOM 1465 NE ARG C 12 18.007 -24.227 18.519 1.00 0.00 N +ATOM 1466 HE ARG C 12 18.566 -23.744 17.609 1.00 0.00 H +ATOM 1467 CZ ARG C 12 16.768 -24.674 18.561 1.00 0.00 C +ATOM 1468 NH1 ARG C 12 16.434 -25.628 19.429 1.00 0.00 N +ATOM 1469 HH11 ARG C 12 16.176 -26.771 19.188 1.00 0.00 H +ATOM 1470 HH12 ARG C 12 16.285 -25.589 20.607 1.00 0.00 H +ATOM 1471 NH2 ARG C 12 15.847 -24.199 17.736 1.00 0.00 N +ATOM 1472 HH21 ARG C 12 15.798 -23.036 17.604 1.00 0.00 H +ATOM 1473 HH22 ARG C 12 14.965 -24.882 17.307 1.00 0.00 H +ATOM 1474 N LEU C 13 20.815 -19.436 20.265 1.00 0.00 N +ATOM 1475 H LEU C 13 19.708 -19.063 20.433 1.00 0.00 H +ATOM 1476 CA LEU C 13 21.707 -18.335 19.861 1.00 0.00 C +ATOM 1477 HA LEU C 13 22.536 -18.898 19.223 1.00 0.00 H +ATOM 1478 C LEU C 13 22.419 -17.675 21.080 1.00 0.00 C +ATOM 1479 O LEU C 13 23.632 -17.535 21.090 1.00 0.00 O +ATOM 1480 CB LEU C 13 20.926 -17.295 19.040 1.00 0.00 C +ATOM 1481 HB2 LEU C 13 19.989 -16.887 19.651 1.00 0.00 H +ATOM 1482 HB3 LEU C 13 20.459 -17.738 18.037 1.00 0.00 H +ATOM 1483 CG LEU C 13 21.687 -16.015 18.768 1.00 0.00 C +ATOM 1484 HG LEU C 13 22.127 -15.500 19.746 1.00 0.00 H +ATOM 1485 CD1 LEU C 13 22.855 -16.293 17.829 1.00 0.00 C +ATOM 1486 HD11 LEU C 13 23.605 -17.146 18.188 1.00 0.00 H +ATOM 1487 HD12 LEU C 13 23.467 -15.274 17.807 1.00 0.00 H +ATOM 1488 HD13 LEU C 13 22.659 -16.595 16.689 1.00 0.00 H +ATOM 1489 CD2 LEU C 13 20.731 -15.016 18.128 1.00 0.00 C +ATOM 1490 HD21 LEU C 13 20.720 -15.220 16.948 1.00 0.00 H +ATOM 1491 HD22 LEU C 13 19.568 -15.037 18.405 1.00 0.00 H +ATOM 1492 HD23 LEU C 13 20.972 -13.867 18.295 1.00 0.00 H +ATOM 1493 N LYS C 14 21.687 -17.284 22.116 1.00 0.00 N +ATOM 1494 H LYS C 14 20.581 -16.900 21.963 1.00 0.00 H +ATOM 1495 CA LYS C 14 22.331 -16.668 23.275 1.00 0.00 C +ATOM 1496 HA LYS C 14 22.902 -15.737 22.795 1.00 0.00 H +ATOM 1497 C LYS C 14 23.287 -17.611 24.018 1.00 0.00 C +ATOM 1498 O LYS C 14 24.294 -17.165 24.573 1.00 0.00 O +ATOM 1499 CB LYS C 14 21.310 -16.040 24.196 1.00 0.00 C +ATOM 1500 HB2 LYS C 14 20.595 -15.332 23.558 1.00 0.00 H +ATOM 1501 HB3 LYS C 14 20.709 -16.984 24.621 1.00 0.00 H +ATOM 1502 CG LYS C 14 21.886 -15.231 25.334 1.00 0.00 C +ATOM 1503 HG2 LYS C 14 22.589 -14.320 25.023 1.00 0.00 H +ATOM 1504 HG3 LYS C 14 22.423 -15.987 26.098 1.00 0.00 H +ATOM 1505 CD LYS C 14 20.777 -14.755 26.247 1.00 0.00 C +ATOM 1506 HD2 LYS C 14 19.783 -15.111 25.697 1.00 0.00 H +ATOM 1507 HD3 LYS C 14 20.374 -15.338 27.220 1.00 0.00 H +ATOM 1508 CE LYS C 14 21.218 -13.667 27.197 1.00 0.00 C +ATOM 1509 HE2 LYS C 14 22.109 -14.042 27.909 1.00 0.00 H +ATOM 1510 HE3 LYS C 14 21.663 -12.739 26.576 1.00 0.00 H +ATOM 1511 NZ LYS C 14 20.152 -13.256 28.120 1.00 0.00 N +ATOM 1512 HZ1 LYS C 14 20.597 -13.478 29.215 1.00 0.00 H +ATOM 1513 HZ2 LYS C 14 19.895 -12.095 28.229 1.00 0.00 H +ATOM 1514 HZ3 LYS C 14 19.079 -13.777 28.257 1.00 0.00 H +ATOM 1515 N ALA C 15 22.954 -18.919 24.033 1.00 0.00 N +ATOM 1516 H ALA C 15 21.844 -19.141 24.395 1.00 0.00 H +ATOM 1517 CA ALA C 15 23.766 -19.932 24.693 1.00 0.00 C +ATOM 1518 HA ALA C 15 23.867 -19.725 25.868 1.00 0.00 H +ATOM 1519 C ALA C 15 25.093 -20.005 24.021 1.00 0.00 C +ATOM 1520 O ALA C 15 26.133 -20.139 24.665 1.00 0.00 O +ATOM 1521 CB ALA C 15 23.080 -21.285 24.686 1.00 0.00 C +ATOM 1522 HB1 ALA C 15 22.189 -21.380 25.488 1.00 0.00 H +ATOM 1523 HB2 ALA C 15 23.815 -22.063 25.233 1.00 0.00 H +ATOM 1524 HB3 ALA C 15 22.703 -21.997 23.801 1.00 0.00 H +ATOM 1525 N ILE C 16 25.046 -19.920 22.702 1.00 0.00 N +ATOM 1526 H ILE C 16 24.040 -19.771 22.105 1.00 0.00 H +ATOM 1527 CA ILE C 16 26.261 -19.936 21.914 1.00 0.00 C +ATOM 1528 HA ILE C 16 26.795 -20.942 22.270 1.00 0.00 H +ATOM 1529 C ILE C 16 27.163 -18.686 22.201 1.00 0.00 C +ATOM 1530 O ILE C 16 28.378 -18.770 22.447 1.00 0.00 O +ATOM 1531 CB ILE C 16 25.972 -20.111 20.421 1.00 0.00 C +ATOM 1532 HB ILE C 16 25.250 -19.287 19.957 1.00 0.00 H +ATOM 1533 CG1 ILE C 16 25.489 -21.529 20.082 1.00 0.00 C +ATOM 1534 HG12 ILE C 16 24.732 -22.009 20.873 1.00 0.00 H +ATOM 1535 HG13 ILE C 16 26.327 -22.387 20.093 1.00 0.00 H +ATOM 1536 CG2 ILE C 16 27.256 -19.827 19.663 1.00 0.00 C +ATOM 1537 HG21 ILE C 16 27.097 -19.788 18.480 1.00 0.00 H +ATOM 1538 HG22 ILE C 16 28.077 -20.665 19.882 1.00 0.00 H +ATOM 1539 HG23 ILE C 16 27.740 -18.758 19.883 1.00 0.00 H +ATOM 1540 CD1 ILE C 16 24.844 -21.618 18.702 1.00 0.00 C +ATOM 1541 HD11 ILE C 16 24.383 -22.727 18.624 1.00 0.00 H +ATOM 1542 HD12 ILE C 16 25.625 -21.653 17.805 1.00 0.00 H +ATOM 1543 HD13 ILE C 16 23.959 -20.831 18.685 1.00 0.00 H +ATOM 1544 N TYR C 17 26.535 -17.542 22.234 1.00 0.00 N +ATOM 1545 H TYR C 17 25.495 -17.315 21.725 1.00 0.00 H +ATOM 1546 CA TYR C 17 27.215 -16.330 22.519 1.00 0.00 C +ATOM 1547 HA TYR C 17 28.148 -16.107 21.817 1.00 0.00 H +ATOM 1548 C TYR C 17 27.822 -16.401 23.906 1.00 0.00 C +ATOM 1549 O TYR C 17 28.946 -15.965 24.116 1.00 0.00 O +ATOM 1550 CB TYR C 17 26.222 -15.125 22.434 1.00 0.00 C +ATOM 1551 HB2 TYR C 17 25.891 -14.844 21.323 1.00 0.00 H +ATOM 1552 HB3 TYR C 17 25.151 -15.147 22.952 1.00 0.00 H +ATOM 1553 CG TYR C 17 26.739 -13.835 23.083 1.00 0.00 C +ATOM 1554 CD1 TYR C 17 27.630 -12.969 22.433 1.00 0.00 C +ATOM 1555 HD1 TYR C 17 28.060 -13.101 21.337 1.00 0.00 H +ATOM 1556 CD2 TYR C 17 26.368 -13.482 24.376 1.00 0.00 C +ATOM 1557 HD2 TYR C 17 25.519 -13.870 25.108 1.00 0.00 H +ATOM 1558 CE1 TYR C 17 28.118 -11.784 23.005 1.00 0.00 C +ATOM 1559 HE1 TYR C 17 29.023 -11.126 22.630 1.00 0.00 H +ATOM 1560 CE2 TYR C 17 26.858 -12.314 24.974 1.00 0.00 C +ATOM 1561 HE2 TYR C 17 26.554 -12.088 26.099 1.00 0.00 H +ATOM 1562 CZ TYR C 17 27.743 -11.469 24.314 1.00 0.00 C +ATOM 1563 OH TYR C 17 28.197 -10.323 24.935 1.00 0.00 O +ATOM 1564 HH TYR C 17 28.664 -9.741 25.844 1.00 0.00 H +ATOM 1565 N GLU C 18 27.071 -16.940 24.862 1.00 0.00 N +ATOM 1566 H GLU C 18 26.077 -16.313 24.995 1.00 0.00 H +ATOM 1567 CA GLU C 18 27.577 -17.007 26.212 1.00 0.00 C +ATOM 1568 HA GLU C 18 28.022 -15.972 26.595 1.00 0.00 H +ATOM 1569 C GLU C 18 28.766 -17.902 26.332 1.00 0.00 C +ATOM 1570 O GLU C 18 29.686 -17.674 27.110 1.00 0.00 O +ATOM 1571 CB GLU C 18 26.498 -17.320 27.299 1.00 0.00 C +ATOM 1572 HB2 GLU C 18 26.050 -18.429 27.330 1.00 0.00 H +ATOM 1573 HB3 GLU C 18 27.095 -17.349 28.337 1.00 0.00 H +ATOM 1574 CG GLU C 18 25.362 -16.262 27.508 1.00 0.00 C +ATOM 1575 HG2 GLU C 18 24.446 -16.561 26.820 1.00 0.00 H +ATOM 1576 HG3 GLU C 18 24.879 -16.512 28.587 1.00 0.00 H +ATOM 1577 CD GLU C 18 25.736 -14.887 28.063 1.00 0.00 C +ATOM 1578 OE1 GLU C 18 26.933 -14.810 28.588 1.00 0.00 O +ATOM 1579 OE2 GLU C 18 24.974 -13.944 28.014 1.00 0.00 O +ATOM 1580 N LYS C 19 28.766 -18.894 25.556 1.00 0.00 N +ATOM 1581 H LYS C 19 27.690 -19.355 25.426 1.00 0.00 H +ATOM 1582 CA LYS C 19 29.836 -19.793 25.617 1.00 0.00 C +ATOM 1583 HA LYS C 19 30.219 -19.944 26.742 1.00 0.00 H +ATOM 1584 C LYS C 19 31.128 -19.397 24.868 1.00 0.00 C +ATOM 1585 O LYS C 19 32.226 -19.789 25.266 1.00 0.00 O +ATOM 1586 CB LYS C 19 29.274 -21.022 25.068 1.00 0.00 C +ATOM 1587 HB2 LYS C 19 28.508 -21.357 25.930 1.00 0.00 H +ATOM 1588 HB3 LYS C 19 28.809 -21.091 23.960 1.00 0.00 H +ATOM 1589 CG LYS C 19 30.262 -22.103 25.020 1.00 0.00 C +ATOM 1590 HG2 LYS C 19 31.266 -21.979 24.384 1.00 0.00 H +ATOM 1591 HG3 LYS C 19 30.751 -22.385 26.080 1.00 0.00 H +ATOM 1592 CD LYS C 19 29.560 -23.363 24.619 1.00 0.00 C +ATOM 1593 HD2 LYS C 19 28.375 -23.431 24.477 1.00 0.00 H +ATOM 1594 HD3 LYS C 19 29.670 -24.046 25.606 1.00 0.00 H +ATOM 1595 CE LYS C 19 30.297 -24.131 23.538 1.00 0.00 C +ATOM 1596 HE2 LYS C 19 30.335 -25.283 23.880 1.00 0.00 H +ATOM 1597 HE3 LYS C 19 31.473 -23.991 23.345 1.00 0.00 H +ATOM 1598 NZ LYS C 19 29.612 -24.112 22.231 1.00 0.00 N +ATOM 1599 HZ1 LYS C 19 29.912 -23.261 21.452 1.00 0.00 H +ATOM 1600 HZ2 LYS C 19 28.429 -24.279 22.128 1.00 0.00 H +ATOM 1601 HZ3 LYS C 19 29.980 -25.075 21.607 1.00 0.00 H +ATOM 1602 N LYS C 20 31.001 -18.640 23.785 1.00 0.00 N +ATOM 1603 H LYS C 20 29.993 -18.105 23.485 1.00 0.00 H +ATOM 1604 CA LYS C 20 32.147 -18.241 22.986 1.00 0.00 C +ATOM 1605 HA LYS C 20 33.079 -18.879 23.371 1.00 0.00 H +ATOM 1606 C LYS C 20 32.571 -16.854 23.181 1.00 0.00 C +ATOM 1607 O LYS C 20 33.548 -16.415 22.591 1.00 0.00 O +ATOM 1608 CB LYS C 20 31.770 -18.360 21.544 1.00 0.00 C +ATOM 1609 HB2 LYS C 20 30.932 -17.572 21.223 1.00 0.00 H +ATOM 1610 HB3 LYS C 20 32.739 -18.116 20.895 1.00 0.00 H +ATOM 1611 CG LYS C 20 31.349 -19.790 21.299 1.00 0.00 C +ATOM 1612 HG2 LYS C 20 30.386 -20.236 21.840 1.00 0.00 H +ATOM 1613 HG3 LYS C 20 32.192 -20.505 21.779 1.00 0.00 H +ATOM 1614 CD LYS C 20 31.226 -20.179 19.842 1.00 0.00 C +ATOM 1615 HD2 LYS C 20 30.561 -19.380 19.263 1.00 0.00 H +ATOM 1616 HD3 LYS C 20 30.693 -21.245 19.735 1.00 0.00 H +ATOM 1617 CE LYS C 20 32.561 -20.416 19.141 1.00 0.00 C +ATOM 1618 HE2 LYS C 20 33.129 -21.360 19.624 1.00 0.00 H +ATOM 1619 HE3 LYS C 20 33.478 -19.655 19.153 1.00 0.00 H +ATOM 1620 NZ LYS C 20 32.418 -20.759 17.716 1.00 0.00 N +ATOM 1621 HZ1 LYS C 20 33.500 -21.173 17.381 1.00 0.00 H +ATOM 1622 HZ2 LYS C 20 31.921 -21.847 17.578 1.00 0.00 H +ATOM 1623 HZ3 LYS C 20 32.232 -19.902 16.937 1.00 0.00 H +ATOM 1624 N LYS C 21 31.839 -16.124 23.956 1.00 0.00 N +ATOM 1625 H LYS C 21 31.299 -16.585 24.905 1.00 0.00 H +ATOM 1626 CA LYS C 21 32.206 -14.738 24.121 1.00 0.00 C +ATOM 1627 HA LYS C 21 32.097 -14.367 22.993 1.00 0.00 H +ATOM 1628 C LYS C 21 33.636 -14.444 24.579 1.00 0.00 C +ATOM 1629 O LYS C 21 34.296 -13.531 24.077 1.00 0.00 O +ATOM 1630 CB LYS C 21 31.193 -13.964 24.912 1.00 0.00 C +ATOM 1631 HB2 LYS C 21 31.449 -12.808 24.762 1.00 0.00 H +ATOM 1632 HB3 LYS C 21 30.124 -14.080 24.377 1.00 0.00 H +ATOM 1633 CG LYS C 21 31.195 -14.392 26.361 1.00 0.00 C +ATOM 1634 HG2 LYS C 21 31.175 -15.505 26.801 1.00 0.00 H +ATOM 1635 HG3 LYS C 21 32.218 -13.966 26.815 1.00 0.00 H +ATOM 1636 CD LYS C 21 30.172 -13.655 27.182 1.00 0.00 C +ATOM 1637 HD2 LYS C 21 28.983 -13.704 27.057 1.00 0.00 H +ATOM 1638 HD3 LYS C 21 30.333 -14.170 28.248 1.00 0.00 H +ATOM 1639 CE LYS C 21 30.415 -12.168 27.160 1.00 0.00 C +ATOM 1640 HE2 LYS C 21 29.546 -11.796 26.443 1.00 0.00 H +ATOM 1641 HE3 LYS C 21 31.435 -11.616 26.846 1.00 0.00 H +ATOM 1642 NZ LYS C 21 30.510 -11.583 28.503 1.00 0.00 N +ATOM 1643 HZ1 LYS C 21 30.330 -12.342 29.416 1.00 0.00 H +ATOM 1644 HZ2 LYS C 21 29.666 -10.783 28.789 1.00 0.00 H +ATOM 1645 HZ3 LYS C 21 31.510 -11.034 28.878 1.00 0.00 H +ATOM 1646 N ASN C 22 34.104 -15.186 25.533 1.00 0.00 N +ATOM 1647 H ASN C 22 33.738 -16.240 25.945 1.00 0.00 H +ATOM 1648 CA ASN C 22 35.418 -14.929 25.995 1.00 0.00 C +ATOM 1649 HA ASN C 22 35.614 -13.759 26.139 1.00 0.00 H +ATOM 1650 C ASN C 22 36.498 -15.223 24.954 1.00 0.00 C +ATOM 1651 O ASN C 22 37.314 -14.373 24.623 1.00 0.00 O +ATOM 1652 CB ASN C 22 35.615 -15.437 27.414 1.00 0.00 C +ATOM 1653 HB2 ASN C 22 36.771 -15.699 27.579 1.00 0.00 H +ATOM 1654 HB3 ASN C 22 35.132 -16.393 27.950 1.00 0.00 H +ATOM 1655 CG ASN C 22 35.210 -14.315 28.363 1.00 0.00 C +ATOM 1656 OD1 ASN C 22 34.076 -14.258 28.874 1.00 0.00 O +ATOM 1657 ND2 ASN C 22 36.145 -13.393 28.580 1.00 0.00 N +ATOM 1658 HD21 ASN C 22 35.910 -12.239 28.766 1.00 0.00 H +ATOM 1659 HD22 ASN C 22 37.251 -13.552 28.993 1.00 0.00 H +ATOM 1660 N GLU C 23 36.481 -16.404 24.405 1.00 0.00 N +ATOM 1661 H GLU C 23 36.296 -17.290 25.188 1.00 0.00 H +ATOM 1662 CA GLU C 23 37.464 -16.749 23.406 1.00 0.00 C +ATOM 1663 HA GLU C 23 38.558 -16.625 23.872 1.00 0.00 H +ATOM 1664 C GLU C 23 37.480 -15.835 22.163 1.00 0.00 C +ATOM 1665 O GLU C 23 38.529 -15.589 21.582 1.00 0.00 O +ATOM 1666 CB GLU C 23 37.364 -18.241 23.027 1.00 0.00 C +ATOM 1667 HB2 GLU C 23 37.299 -19.056 23.896 1.00 0.00 H +ATOM 1668 HB3 GLU C 23 38.432 -18.451 22.517 1.00 0.00 H +ATOM 1669 CG GLU C 23 36.142 -18.570 22.149 1.00 0.00 C +ATOM 1670 HG2 GLU C 23 35.748 -17.648 22.783 1.00 0.00 H +ATOM 1671 HG3 GLU C 23 35.135 -18.750 21.532 1.00 0.00 H +ATOM 1672 CD GLU C 23 36.138 -19.972 21.582 1.00 0.00 C +ATOM 1673 OE1 GLU C 23 35.917 -20.963 22.248 1.00 0.00 O +ATOM 1674 OE2 GLU C 23 36.421 -20.002 20.294 1.00 0.00 O +ATOM 1675 N LEU C 24 36.321 -15.347 21.753 1.00 0.00 N +ATOM 1676 H LEU C 24 35.439 -15.149 22.514 1.00 0.00 H +ATOM 1677 CA LEU C 24 36.211 -14.480 20.589 1.00 0.00 C +ATOM 1678 HA LEU C 24 37.209 -14.430 19.933 1.00 0.00 H +ATOM 1679 C LEU C 24 36.314 -12.980 20.979 1.00 0.00 C +ATOM 1680 O LEU C 24 36.283 -12.124 20.114 1.00 0.00 O +ATOM 1681 CB LEU C 24 34.829 -14.724 19.860 1.00 0.00 C +ATOM 1682 HB2 LEU C 24 34.008 -14.635 20.719 1.00 0.00 H +ATOM 1683 HB3 LEU C 24 34.813 -13.969 18.926 1.00 0.00 H +ATOM 1684 CG LEU C 24 34.615 -16.098 19.184 1.00 0.00 C +ATOM 1685 HG LEU C 24 34.835 -17.034 19.884 1.00 0.00 H +ATOM 1686 CD1 LEU C 24 33.267 -16.119 18.472 1.00 0.00 C +ATOM 1687 HD11 LEU C 24 32.674 -15.091 18.422 1.00 0.00 H +ATOM 1688 HD12 LEU C 24 33.513 -16.432 17.350 1.00 0.00 H +ATOM 1689 HD13 LEU C 24 32.576 -17.023 18.836 1.00 0.00 H +ATOM 1690 CD2 LEU C 24 35.701 -16.333 18.147 1.00 0.00 C +ATOM 1691 HD21 LEU C 24 36.840 -15.977 18.283 1.00 0.00 H +ATOM 1692 HD22 LEU C 24 36.051 -17.478 18.044 1.00 0.00 H +ATOM 1693 HD23 LEU C 24 35.532 -15.762 17.109 1.00 0.00 H +ATOM 1694 N GLY C 25 36.450 -12.667 22.300 1.00 0.00 N +ATOM 1695 H GLY C 25 37.362 -13.091 22.924 1.00 0.00 H +ATOM 1696 CA GLY C 25 36.501 -11.282 22.840 1.00 0.00 C +ATOM 1697 HA2 GLY C 25 37.451 -10.766 22.322 1.00 0.00 H +ATOM 1698 HA3 GLY C 25 36.718 -11.020 23.987 1.00 0.00 H +ATOM 1699 C GLY C 25 35.269 -10.435 22.464 1.00 0.00 C +ATOM 1700 O GLY C 25 35.392 -9.272 22.115 1.00 0.00 O +ATOM 1701 N LEU C 26 34.078 -11.011 22.570 1.00 0.00 N +ATOM 1702 H LEU C 26 33.993 -11.438 23.673 1.00 0.00 H +ATOM 1703 CA LEU C 26 32.862 -10.286 22.182 1.00 0.00 C +ATOM 1704 HA LEU C 26 33.347 -9.236 21.914 1.00 0.00 H +ATOM 1705 C LEU C 26 32.037 -9.685 23.329 1.00 0.00 C +ATOM 1706 O LEU C 26 32.189 -10.067 24.478 1.00 0.00 O +ATOM 1707 CB LEU C 26 31.945 -11.327 21.495 1.00 0.00 C +ATOM 1708 HB2 LEU C 26 31.694 -12.218 22.240 1.00 0.00 H +ATOM 1709 HB3 LEU C 26 30.946 -10.717 21.279 1.00 0.00 H +ATOM 1710 CG LEU C 26 32.489 -11.821 20.157 1.00 0.00 C +ATOM 1711 HG LEU C 26 33.570 -12.263 20.364 1.00 0.00 H +ATOM 1712 CD1 LEU C 26 31.557 -12.842 19.503 1.00 0.00 C +ATOM 1713 HD11 LEU C 26 30.452 -12.625 19.889 1.00 0.00 H +ATOM 1714 HD12 LEU C 26 31.506 -12.808 18.314 1.00 0.00 H +ATOM 1715 HD13 LEU C 26 31.788 -13.951 19.869 1.00 0.00 H +ATOM 1716 CD2 LEU C 26 32.700 -10.627 19.238 1.00 0.00 C +ATOM 1717 HD21 LEU C 26 33.767 -10.820 18.722 1.00 0.00 H +ATOM 1718 HD22 LEU C 26 31.949 -10.495 18.319 1.00 0.00 H +ATOM 1719 HD23 LEU C 26 32.904 -9.485 19.512 1.00 0.00 H +ATOM 1720 N SER C 27 31.129 -8.780 23.018 1.00 0.00 N +ATOM 1721 H SER C 27 31.661 -7.851 22.523 1.00 0.00 H +ATOM 1722 CA SER C 27 30.241 -8.200 24.018 1.00 0.00 C +ATOM 1723 HA SER C 27 30.322 -8.869 24.998 1.00 0.00 H +ATOM 1724 C SER C 27 29.005 -7.899 23.216 1.00 0.00 C +ATOM 1725 O SER C 27 29.098 -7.904 21.993 1.00 0.00 O +ATOM 1726 CB SER C 27 30.777 -6.916 24.645 1.00 0.00 C +ATOM 1727 HB2 SER C 27 30.313 -6.352 25.592 1.00 0.00 H +ATOM 1728 HB3 SER C 27 31.895 -7.054 25.057 1.00 0.00 H +ATOM 1729 OG SER C 27 30.863 -5.907 23.659 1.00 0.00 O +ATOM 1730 HG SER C 27 31.700 -5.070 23.802 1.00 0.00 H +ATOM 1731 N GLN C 28 27.849 -7.615 23.810 1.00 0.00 N +ATOM 1732 H GLN C 28 27.970 -6.927 24.765 1.00 0.00 H +ATOM 1733 CA GLN C 28 26.698 -7.322 22.942 1.00 0.00 C +ATOM 1734 HA GLN C 28 26.574 -8.229 22.178 1.00 0.00 H +ATOM 1735 C GLN C 28 26.961 -6.082 22.040 1.00 0.00 C +ATOM 1736 O GLN C 28 26.498 -6.031 20.896 1.00 0.00 O +ATOM 1737 CB GLN C 28 25.366 -7.198 23.690 1.00 0.00 C +ATOM 1738 HB2 GLN C 28 24.514 -6.864 22.927 1.00 0.00 H +ATOM 1739 HB3 GLN C 28 25.470 -6.465 24.626 1.00 0.00 H +ATOM 1740 CG GLN C 28 24.888 -8.533 24.262 1.00 0.00 C +ATOM 1741 HG2 GLN C 28 24.672 -9.374 23.451 1.00 0.00 H +ATOM 1742 HG3 GLN C 28 25.681 -8.898 25.071 1.00 0.00 H +ATOM 1743 CD GLN C 28 23.607 -8.399 25.049 1.00 0.00 C +ATOM 1744 OE1 GLN C 28 22.961 -7.339 25.043 1.00 0.00 O +ATOM 1745 NE2 GLN C 28 23.228 -9.480 25.725 1.00 0.00 N +ATOM 1746 HE21 GLN C 28 23.933 -10.248 26.297 1.00 0.00 H +ATOM 1747 HE22 GLN C 28 22.183 -10.030 25.598 1.00 0.00 H +ATOM 1748 N GLU C 29 27.716 -5.076 22.534 1.00 0.00 N +ATOM 1749 H GLU C 29 28.349 -5.160 23.532 1.00 0.00 H +ATOM 1750 CA GLU C 29 28.016 -3.880 21.708 1.00 0.00 C +ATOM 1751 HA GLU C 29 27.093 -3.279 21.259 1.00 0.00 H +ATOM 1752 C GLU C 29 28.939 -4.165 20.531 1.00 0.00 C +ATOM 1753 O GLU C 29 28.749 -3.614 19.460 1.00 0.00 O +ATOM 1754 CB GLU C 29 28.727 -2.803 22.493 1.00 0.00 C +ATOM 1755 HB2 GLU C 29 29.782 -2.933 23.051 1.00 0.00 H +ATOM 1756 HB3 GLU C 29 29.002 -1.958 21.690 1.00 0.00 H +ATOM 1757 CG GLU C 29 27.896 -2.285 23.646 1.00 0.00 C +ATOM 1758 HG2 GLU C 29 27.666 -2.112 24.817 1.00 0.00 H +ATOM 1759 HG3 GLU C 29 27.572 -3.392 23.948 1.00 0.00 H +ATOM 1760 CD GLU C 29 28.089 -0.817 23.839 1.00 0.00 C +ATOM 1761 OE1 GLU C 29 28.790 -0.279 22.866 1.00 0.00 O +ATOM 1762 OE2 GLU C 29 27.658 -0.193 24.792 1.00 0.00 O +ATOM 1763 N SER C 30 29.972 -4.992 20.721 1.00 0.00 N +ATOM 1764 H SER C 30 30.585 -4.849 21.721 1.00 0.00 H +ATOM 1765 CA SER C 30 30.893 -5.297 19.618 1.00 0.00 C +ATOM 1766 HA SER C 30 31.340 -4.253 19.249 1.00 0.00 H +ATOM 1767 C SER C 30 30.199 -6.149 18.551 1.00 0.00 C +ATOM 1768 O SER C 30 30.440 -5.996 17.351 1.00 0.00 O +ATOM 1769 CB SER C 30 32.156 -5.976 20.105 1.00 0.00 C +ATOM 1770 HB2 SER C 30 32.906 -5.941 19.172 1.00 0.00 H +ATOM 1771 HB3 SER C 30 32.744 -5.341 20.935 1.00 0.00 H +ATOM 1772 OG SER C 30 31.838 -7.254 20.615 1.00 0.00 O +ATOM 1773 HG SER C 30 32.980 -7.597 20.618 1.00 0.00 H +ATOM 1774 N VAL C 31 29.330 -7.058 18.988 1.00 0.00 N +ATOM 1775 H VAL C 31 29.178 -7.290 20.134 1.00 0.00 H +ATOM 1776 CA VAL C 31 28.630 -7.847 18.012 1.00 0.00 C +ATOM 1777 HA VAL C 31 29.369 -8.444 17.298 1.00 0.00 H +ATOM 1778 C VAL C 31 27.738 -6.840 17.261 1.00 0.00 C +ATOM 1779 O VAL C 31 27.673 -6.863 16.040 1.00 0.00 O +ATOM 1780 CB VAL C 31 27.739 -8.970 18.614 1.00 0.00 C +ATOM 1781 HB VAL C 31 26.997 -8.451 19.387 1.00 0.00 H +ATOM 1782 CG1 VAL C 31 26.781 -9.573 17.586 1.00 0.00 C +ATOM 1783 HG11 VAL C 31 27.121 -10.663 17.236 1.00 0.00 H +ATOM 1784 HG12 VAL C 31 25.696 -9.737 18.063 1.00 0.00 H +ATOM 1785 HG13 VAL C 31 26.530 -9.003 16.575 1.00 0.00 H +ATOM 1786 CG2 VAL C 31 28.493 -10.046 19.390 1.00 0.00 C +ATOM 1787 HG21 VAL C 31 29.663 -9.998 19.178 1.00 0.00 H +ATOM 1788 HG22 VAL C 31 28.263 -9.956 20.557 1.00 0.00 H +ATOM 1789 HG23 VAL C 31 28.181 -11.186 19.191 1.00 0.00 H +ATOM 1790 N ALA C 32 27.039 -5.945 18.001 1.00 0.00 N +ATOM 1791 H ALA C 32 27.447 -5.627 19.060 1.00 0.00 H +ATOM 1792 CA ALA C 32 26.175 -4.943 17.367 1.00 0.00 C +ATOM 1793 HA ALA C 32 25.444 -5.507 16.614 1.00 0.00 H +ATOM 1794 C ALA C 32 26.971 -4.087 16.381 1.00 0.00 C +ATOM 1795 O ALA C 32 26.495 -3.842 15.269 1.00 0.00 O +ATOM 1796 CB ALA C 32 25.504 -4.051 18.398 1.00 0.00 C +ATOM 1797 HB1 ALA C 32 26.093 -3.024 18.580 1.00 0.00 H +ATOM 1798 HB2 ALA C 32 25.365 -4.515 19.482 1.00 0.00 H +ATOM 1799 HB3 ALA C 32 24.493 -3.640 17.915 1.00 0.00 H +ATOM 1800 N ASP C 33 28.225 -3.613 16.780 1.00 0.00 N +ATOM 1801 H ASP C 33 28.921 -3.429 17.709 1.00 0.00 H +ATOM 1802 CA ASP C 33 29.082 -2.780 15.864 1.00 0.00 C +ATOM 1803 HA ASP C 33 28.512 -1.772 15.565 1.00 0.00 H +ATOM 1804 C ASP C 33 29.296 -3.497 14.576 1.00 0.00 C +ATOM 1805 O ASP C 33 29.145 -2.938 13.499 1.00 0.00 O +ATOM 1806 CB ASP C 33 30.468 -2.340 16.395 1.00 0.00 C +ATOM 1807 HB2 ASP C 33 30.970 -1.595 15.600 1.00 0.00 H +ATOM 1808 HB3 ASP C 33 31.440 -2.982 16.682 1.00 0.00 H +ATOM 1809 CG ASP C 33 30.318 -1.335 17.471 1.00 0.00 C +ATOM 1810 OD1 ASP C 33 29.361 -0.587 17.539 1.00 0.00 O +ATOM 1811 OD2 ASP C 33 31.293 -1.360 18.343 1.00 0.00 O +ATOM 1812 N LYS C 34 29.645 -4.765 14.714 1.00 0.00 N +ATOM 1813 H LYS C 34 30.613 -4.747 15.402 1.00 0.00 H +ATOM 1814 CA LYS C 34 29.907 -5.668 13.599 1.00 0.00 C +ATOM 1815 HA LYS C 34 30.653 -5.170 12.806 1.00 0.00 H +ATOM 1816 C LYS C 34 28.690 -5.899 12.662 1.00 0.00 C +ATOM 1817 O LYS C 34 28.856 -6.245 11.491 1.00 0.00 O +ATOM 1818 CB LYS C 34 30.388 -7.024 14.114 1.00 0.00 C +ATOM 1819 HB2 LYS C 34 30.048 -7.768 13.260 1.00 0.00 H +ATOM 1820 HB3 LYS C 34 29.896 -7.161 15.186 1.00 0.00 H +ATOM 1821 CG LYS C 34 31.861 -7.135 14.490 1.00 0.00 C +ATOM 1822 HG2 LYS C 34 32.344 -7.184 13.390 1.00 0.00 H +ATOM 1823 HG3 LYS C 34 32.430 -6.163 14.891 1.00 0.00 H +ATOM 1824 CD LYS C 34 32.111 -8.373 15.340 1.00 0.00 C +ATOM 1825 HD2 LYS C 34 31.480 -8.558 16.329 1.00 0.00 H +ATOM 1826 HD3 LYS C 34 32.204 -9.264 14.537 1.00 0.00 H +ATOM 1827 CE LYS C 34 33.483 -8.386 15.944 1.00 0.00 C +ATOM 1828 HE2 LYS C 34 33.774 -7.613 16.810 1.00 0.00 H +ATOM 1829 HE3 LYS C 34 33.821 -9.458 16.361 1.00 0.00 H +ATOM 1830 NZ LYS C 34 34.491 -8.084 14.921 1.00 0.00 N +ATOM 1831 HZ1 LYS C 34 34.602 -8.803 13.963 1.00 0.00 H +ATOM 1832 HZ2 LYS C 34 35.593 -8.274 15.365 1.00 0.00 H +ATOM 1833 HZ3 LYS C 34 34.659 -6.990 14.461 1.00 0.00 H +ATOM 1834 N MET C 35 27.475 -5.758 13.161 1.00 0.00 N +ATOM 1835 H MET C 35 27.236 -5.624 14.307 1.00 0.00 H +ATOM 1836 CA MET C 35 26.317 -5.987 12.313 1.00 0.00 C +ATOM 1837 HA MET C 35 26.599 -6.302 11.193 1.00 0.00 H +ATOM 1838 C MET C 35 25.697 -4.677 11.870 1.00 0.00 C +ATOM 1839 O MET C 35 24.664 -4.643 11.187 1.00 0.00 O +ATOM 1840 CB MET C 35 25.241 -6.784 13.051 1.00 0.00 C +ATOM 1841 HB2 MET C 35 25.027 -6.254 14.094 1.00 0.00 H +ATOM 1842 HB3 MET C 35 24.225 -6.652 12.433 1.00 0.00 H +ATOM 1843 CG MET C 35 25.563 -8.205 13.452 1.00 0.00 C +ATOM 1844 HG2 MET C 35 26.221 -8.570 14.366 1.00 0.00 H +ATOM 1845 HG3 MET C 35 25.936 -8.666 12.420 1.00 0.00 H +ATOM 1846 SD MET C 35 24.306 -8.773 14.625 1.00 0.00 S +ATOM 1847 CE MET C 35 22.901 -8.949 13.497 1.00 0.00 C +ATOM 1848 HE1 MET C 35 22.235 -8.053 13.927 1.00 0.00 H +ATOM 1849 HE2 MET C 35 23.075 -8.748 12.341 1.00 0.00 H +ATOM 1850 HE3 MET C 35 22.269 -9.913 13.772 1.00 0.00 H +ATOM 1851 N GLY C 36 26.335 -3.602 12.285 1.00 0.00 N +ATOM 1852 H GLY C 36 27.490 -3.340 12.324 1.00 0.00 H +ATOM 1853 CA GLY C 36 25.856 -2.329 11.940 1.00 0.00 C +ATOM 1854 HA2 GLY C 36 26.268 -1.211 12.063 1.00 0.00 H +ATOM 1855 HA3 GLY C 36 25.944 -2.487 10.756 1.00 0.00 H +ATOM 1856 C GLY C 36 24.668 -1.953 12.750 1.00 0.00 C +ATOM 1857 O GLY C 36 23.841 -1.185 12.290 1.00 0.00 O +ATOM 1858 N MET C 37 24.547 -2.440 13.938 1.00 0.00 N +ATOM 1859 H MET C 37 25.566 -2.006 14.380 1.00 0.00 H +ATOM 1860 CA MET C 37 23.395 -1.989 14.625 1.00 0.00 C +ATOM 1861 HA MET C 37 23.063 -0.889 14.288 1.00 0.00 H +ATOM 1862 C MET C 37 23.765 -1.544 16.029 1.00 0.00 C +ATOM 1863 O MET C 37 24.945 -1.318 16.286 1.00 0.00 O +ATOM 1864 CB MET C 37 22.198 -2.928 14.469 1.00 0.00 C +ATOM 1865 HB2 MET C 37 22.055 -3.239 13.318 1.00 0.00 H +ATOM 1866 HB3 MET C 37 21.181 -2.333 14.622 1.00 0.00 H +ATOM 1867 CG MET C 37 22.309 -4.226 15.220 1.00 0.00 C +ATOM 1868 HG2 MET C 37 22.436 -5.359 15.566 1.00 0.00 H +ATOM 1869 HG3 MET C 37 23.366 -3.829 15.592 1.00 0.00 H +ATOM 1870 SD MET C 37 21.139 -5.446 14.587 1.00 0.00 S +ATOM 1871 CE MET C 37 19.791 -5.181 15.755 1.00 0.00 C +ATOM 1872 HE1 MET C 37 18.919 -5.903 15.358 1.00 0.00 H +ATOM 1873 HE2 MET C 37 20.335 -5.686 16.673 1.00 0.00 H +ATOM 1874 HE3 MET C 37 19.515 -4.086 15.384 1.00 0.00 H +ATOM 1875 N GLY C 38 22.807 -1.376 16.958 1.00 0.00 N +ATOM 1876 H GLY C 38 21.652 -1.588 17.083 1.00 0.00 H +ATOM 1877 CA GLY C 38 23.128 -0.950 18.352 1.00 0.00 C +ATOM 1878 HA2 GLY C 38 24.177 -0.374 18.366 1.00 0.00 H +ATOM 1879 HA3 GLY C 38 22.477 0.010 18.653 1.00 0.00 H +ATOM 1880 C GLY C 38 22.979 -2.110 19.389 1.00 0.00 C +ATOM 1881 O GLY C 38 22.303 -3.097 19.117 1.00 0.00 O +ATOM 1882 N GLN C 39 23.606 -1.995 20.562 1.00 0.00 N +ATOM 1883 H GLN C 39 24.179 -0.966 20.744 1.00 0.00 H +ATOM 1884 CA GLN C 39 23.531 -3.017 21.584 1.00 0.00 C +ATOM 1885 HA GLN C 39 24.195 -3.911 21.176 1.00 0.00 H +ATOM 1886 C GLN C 39 22.101 -3.467 21.889 1.00 0.00 C +ATOM 1887 O GLN C 39 21.843 -4.651 22.008 1.00 0.00 O +ATOM 1888 CB GLN C 39 24.216 -2.519 22.839 1.00 0.00 C +ATOM 1889 HB2 GLN C 39 23.704 -1.505 23.221 1.00 0.00 H +ATOM 1890 HB3 GLN C 39 25.316 -2.058 22.731 1.00 0.00 H +ATOM 1891 CG GLN C 39 24.214 -3.593 23.898 1.00 0.00 C +ATOM 1892 HG2 GLN C 39 24.329 -4.638 23.344 1.00 0.00 H +ATOM 1893 HG3 GLN C 39 25.106 -3.560 24.687 1.00 0.00 H +ATOM 1894 CD GLN C 39 23.017 -3.410 24.766 1.00 0.00 C +ATOM 1895 OE1 GLN C 39 22.649 -2.269 25.082 1.00 0.00 O +ATOM 1896 NE2 GLN C 39 22.391 -4.512 25.155 1.00 0.00 N +ATOM 1897 HE21 GLN C 39 21.225 -4.745 25.132 1.00 0.00 H +ATOM 1898 HE22 GLN C 39 23.099 -5.125 25.874 1.00 0.00 H +ATOM 1899 N SER C 40 21.178 -2.493 22.002 1.00 0.00 N +ATOM 1900 H SER C 40 21.547 -1.404 22.307 1.00 0.00 H +ATOM 1901 CA SER C 40 19.747 -2.707 22.269 1.00 0.00 C +ATOM 1902 HA SER C 40 19.528 -3.159 23.348 1.00 0.00 H +ATOM 1903 C SER C 40 19.147 -3.680 21.264 1.00 0.00 C +ATOM 1904 O SER C 40 18.391 -4.579 21.619 1.00 0.00 O +ATOM 1905 CB SER C 40 18.988 -1.398 22.040 1.00 0.00 C +ATOM 1906 HB2 SER C 40 17.921 -0.993 21.700 1.00 0.00 H +ATOM 1907 HB3 SER C 40 19.690 -0.705 21.362 1.00 0.00 H +ATOM 1908 OG SER C 40 18.810 -0.676 23.232 1.00 0.00 O +ATOM 1909 HG SER C 40 19.560 0.179 23.584 1.00 0.00 H +ATOM 1910 N GLY C 41 19.465 -3.460 19.986 1.00 0.00 N +ATOM 1911 H GLY C 41 19.925 -2.453 19.556 1.00 0.00 H +ATOM 1912 CA GLY C 41 18.951 -4.288 18.914 1.00 0.00 C +ATOM 1913 HA2 GLY C 41 17.767 -4.417 18.862 1.00 0.00 H +ATOM 1914 HA3 GLY C 41 19.283 -3.728 17.909 1.00 0.00 H +ATOM 1915 C GLY C 41 19.448 -5.703 18.980 1.00 0.00 C +ATOM 1916 O GLY C 41 18.719 -6.647 18.708 1.00 0.00 O +ATOM 1917 N VAL C 42 20.699 -5.848 19.354 1.00 0.00 N +ATOM 1918 H VAL C 42 21.366 -4.899 19.570 1.00 0.00 H +ATOM 1919 CA VAL C 42 21.299 -7.152 19.470 1.00 0.00 C +ATOM 1920 HA VAL C 42 21.015 -7.893 18.582 1.00 0.00 H +ATOM 1921 C VAL C 42 20.702 -7.872 20.689 1.00 0.00 C +ATOM 1922 O VAL C 42 20.336 -9.042 20.637 1.00 0.00 O +ATOM 1923 CB VAL C 42 22.820 -6.991 19.561 1.00 0.00 C +ATOM 1924 HB VAL C 42 23.227 -6.204 20.355 1.00 0.00 H +ATOM 1925 CG1 VAL C 42 23.480 -8.247 20.113 1.00 0.00 C +ATOM 1926 HG11 VAL C 42 23.224 -8.391 21.267 1.00 0.00 H +ATOM 1927 HG12 VAL C 42 24.650 -8.453 20.132 1.00 0.00 H +ATOM 1928 HG13 VAL C 42 23.053 -9.234 19.581 1.00 0.00 H +ATOM 1929 CG2 VAL C 42 23.392 -6.661 18.185 1.00 0.00 C +ATOM 1930 HG21 VAL C 42 22.809 -7.211 17.293 1.00 0.00 H +ATOM 1931 HG22 VAL C 42 24.489 -7.074 18.006 1.00 0.00 H +ATOM 1932 HG23 VAL C 42 23.212 -5.501 18.000 1.00 0.00 H +ATOM 1933 N GLY C 43 20.598 -7.150 21.791 1.00 0.00 N +ATOM 1934 H GLY C 43 20.726 -6.101 22.316 1.00 0.00 H +ATOM 1935 CA GLY C 43 20.028 -7.727 22.976 1.00 0.00 C +ATOM 1936 HA2 GLY C 43 19.766 -7.104 23.964 1.00 0.00 H +ATOM 1937 HA3 GLY C 43 20.813 -8.510 23.416 1.00 0.00 H +ATOM 1938 C GLY C 43 18.605 -8.231 22.698 1.00 0.00 C +ATOM 1939 O GLY C 43 18.221 -9.288 23.182 1.00 0.00 O +ATOM 1940 N ALA C 44 17.809 -7.487 21.907 1.00 0.00 N +ATOM 1941 H ALA C 44 17.747 -6.423 22.432 1.00 0.00 H +ATOM 1942 CA ALA C 44 16.434 -7.923 21.594 1.00 0.00 C +ATOM 1943 HA ALA C 44 15.969 -7.933 22.694 1.00 0.00 H +ATOM 1944 C ALA C 44 16.381 -9.268 20.878 1.00 0.00 C +ATOM 1945 O ALA C 44 15.476 -10.075 21.109 1.00 0.00 O +ATOM 1946 CB ALA C 44 15.720 -6.889 20.751 1.00 0.00 C +ATOM 1947 HB1 ALA C 44 16.261 -6.641 19.717 1.00 0.00 H +ATOM 1948 HB2 ALA C 44 15.680 -5.849 21.348 1.00 0.00 H +ATOM 1949 HB3 ALA C 44 14.557 -6.956 20.492 1.00 0.00 H +ATOM 1950 N LEU C 45 17.356 -9.484 19.981 1.00 0.00 N +ATOM 1951 H LEU C 45 18.109 -8.608 19.733 1.00 0.00 H +ATOM 1952 CA LEU C 45 17.434 -10.719 19.233 1.00 0.00 C +ATOM 1953 HA LEU C 45 16.365 -11.100 18.867 1.00 0.00 H +ATOM 1954 C LEU C 45 17.830 -11.836 20.168 1.00 0.00 C +ATOM 1955 O LEU C 45 17.201 -12.885 20.173 1.00 0.00 O +ATOM 1956 CB LEU C 45 18.427 -10.690 18.043 1.00 0.00 C +ATOM 1957 HB2 LEU C 45 18.351 -11.805 17.625 1.00 0.00 H +ATOM 1958 HB3 LEU C 45 19.563 -10.624 18.395 1.00 0.00 H +ATOM 1959 CG LEU C 45 18.204 -9.555 17.060 1.00 0.00 C +ATOM 1960 HG LEU C 45 18.224 -8.415 17.400 1.00 0.00 H +ATOM 1961 CD1 LEU C 45 19.325 -9.531 16.025 1.00 0.00 C +ATOM 1962 HD11 LEU C 45 20.435 -9.291 16.393 1.00 0.00 H +ATOM 1963 HD12 LEU C 45 19.186 -8.669 15.203 1.00 0.00 H +ATOM 1964 HD13 LEU C 45 19.402 -10.517 15.354 1.00 0.00 H +ATOM 1965 CD2 LEU C 45 16.874 -9.757 16.356 1.00 0.00 C +ATOM 1966 HD21 LEU C 45 16.301 -10.806 16.433 1.00 0.00 H +ATOM 1967 HD22 LEU C 45 16.828 -9.618 15.168 1.00 0.00 H +ATOM 1968 HD23 LEU C 45 16.184 -8.830 16.634 1.00 0.00 H +ATOM 1969 N PHE C 46 18.887 -11.623 20.970 1.00 0.00 N +ATOM 1970 H PHE C 46 19.538 -10.654 21.109 1.00 0.00 H +ATOM 1971 CA PHE C 46 19.353 -12.658 21.903 1.00 0.00 C +ATOM 1972 HA PHE C 46 19.448 -13.701 21.331 1.00 0.00 H +ATOM 1973 C PHE C 46 18.330 -13.049 22.911 1.00 0.00 C +ATOM 1974 O PHE C 46 18.316 -14.178 23.387 1.00 0.00 O +ATOM 1975 CB PHE C 46 20.569 -12.218 22.739 1.00 0.00 C +ATOM 1976 HB2 PHE C 46 20.511 -11.111 23.175 1.00 0.00 H +ATOM 1977 HB3 PHE C 46 20.747 -12.833 23.742 1.00 0.00 H +ATOM 1978 CG PHE C 46 21.877 -12.204 21.976 1.00 0.00 C +ATOM 1979 CD1 PHE C 46 22.010 -12.740 20.698 1.00 0.00 C +ATOM 1980 HD1 PHE C 46 21.073 -12.633 19.991 1.00 0.00 H +ATOM 1981 CD2 PHE C 46 23.037 -11.642 22.524 1.00 0.00 C +ATOM 1982 HD2 PHE C 46 23.135 -11.489 23.693 1.00 0.00 H +ATOM 1983 CE1 PHE C 46 23.241 -12.714 20.022 1.00 0.00 C +ATOM 1984 HE1 PHE C 46 23.447 -13.023 18.901 1.00 0.00 H +ATOM 1985 CE2 PHE C 46 24.269 -11.594 21.855 1.00 0.00 C +ATOM 1986 HE2 PHE C 46 25.310 -11.188 22.242 1.00 0.00 H +ATOM 1987 CZ PHE C 46 24.385 -12.127 20.578 1.00 0.00 C +ATOM 1988 HZ PHE C 46 25.398 -12.082 19.965 1.00 0.00 H +ATOM 1989 N ASN C 47 17.492 -12.099 23.273 1.00 0.00 N +ATOM 1990 H ASN C 47 17.218 -11.024 22.875 1.00 0.00 H +ATOM 1991 CA ASN C 47 16.488 -12.341 24.285 1.00 0.00 C +ATOM 1992 HA ASN C 47 16.612 -13.354 24.917 1.00 0.00 H +ATOM 1993 C ASN C 47 15.079 -12.724 23.823 1.00 0.00 C +ATOM 1994 O ASN C 47 14.132 -12.838 24.615 1.00 0.00 O +ATOM 1995 CB ASN C 47 16.500 -11.244 25.355 1.00 0.00 C +ATOM 1996 HB2 ASN C 47 15.794 -11.534 26.278 1.00 0.00 H +ATOM 1997 HB3 ASN C 47 16.186 -10.117 25.117 1.00 0.00 H +ATOM 1998 CG ASN C 47 17.791 -11.231 26.149 1.00 0.00 C +ATOM 1999 OD1 ASN C 47 18.082 -12.179 26.892 1.00 0.00 O +ATOM 2000 ND2 ASN C 47 18.570 -10.162 25.998 1.00 0.00 N +ATOM 2001 HD21 ASN C 47 18.251 -9.176 26.582 1.00 0.00 H +ATOM 2002 HD22 ASN C 47 19.636 -10.213 25.487 1.00 0.00 H +ATOM 2003 N GLY C 48 14.956 -13.050 22.561 1.00 0.00 N +ATOM 2004 H GLY C 48 15.575 -12.814 21.578 1.00 0.00 H +ATOM 2005 CA GLY C 48 13.698 -13.463 22.083 1.00 0.00 C +ATOM 2006 HA2 GLY C 48 13.001 -14.138 22.779 1.00 0.00 H +ATOM 2007 HA3 GLY C 48 14.132 -14.331 21.396 1.00 0.00 H +ATOM 2008 C GLY C 48 12.655 -12.400 22.150 1.00 0.00 C +ATOM 2009 O GLY C 48 11.486 -12.708 22.435 1.00 0.00 O +ATOM 2010 N ILE C 49 13.063 -11.138 21.971 1.00 0.00 N +ATOM 2011 H ILE C 49 14.078 -10.834 22.492 1.00 0.00 H +ATOM 2012 CA ILE C 49 12.139 -10.004 21.954 1.00 0.00 C +ATOM 2013 HA ILE C 49 11.041 -10.297 22.338 1.00 0.00 H +ATOM 2014 C ILE C 49 11.743 -9.703 20.470 1.00 0.00 C +ATOM 2015 O ILE C 49 10.565 -9.631 20.163 1.00 0.00 O +ATOM 2016 CB ILE C 49 12.678 -8.701 22.575 1.00 0.00 C +ATOM 2017 HB ILE C 49 13.602 -8.126 22.106 1.00 0.00 H +ATOM 2018 CG1 ILE C 49 13.025 -8.852 24.045 1.00 0.00 C +ATOM 2019 HG12 ILE C 49 12.964 -7.838 24.681 1.00 0.00 H +ATOM 2020 HG13 ILE C 49 14.158 -9.112 24.310 1.00 0.00 H +ATOM 2021 CG2 ILE C 49 11.620 -7.614 22.424 1.00 0.00 C +ATOM 2022 HG21 ILE C 49 10.562 -7.808 22.961 1.00 0.00 H +ATOM 2023 HG22 ILE C 49 11.241 -7.221 21.357 1.00 0.00 H +ATOM 2024 HG23 ILE C 49 11.883 -6.556 22.924 1.00 0.00 H +ATOM 2025 CD1 ILE C 49 12.117 -9.844 24.742 1.00 0.00 C +ATOM 2026 HD11 ILE C 49 11.152 -9.249 25.138 1.00 0.00 H +ATOM 2027 HD12 ILE C 49 12.669 -10.034 25.792 1.00 0.00 H +ATOM 2028 HD13 ILE C 49 11.625 -10.920 24.573 1.00 0.00 H +ATOM 2029 N ASN C 50 12.732 -9.590 19.538 1.00 0.00 N +ATOM 2030 H ASN C 50 13.874 -9.391 19.757 1.00 0.00 H +ATOM 2031 CA ASN C 50 12.438 -9.336 18.100 1.00 0.00 C +ATOM 2032 HA ASN C 50 11.279 -9.080 17.995 1.00 0.00 H +ATOM 2033 C ASN C 50 12.749 -10.583 17.323 1.00 0.00 C +ATOM 2034 O ASN C 50 13.665 -11.295 17.698 1.00 0.00 O +ATOM 2035 CB ASN C 50 13.316 -8.234 17.500 1.00 0.00 C +ATOM 2036 HB2 ASN C 50 13.233 -8.241 16.318 1.00 0.00 H +ATOM 2037 HB3 ASN C 50 14.446 -8.321 17.865 1.00 0.00 H +ATOM 2038 CG ASN C 50 12.988 -6.886 18.060 1.00 0.00 C +ATOM 2039 OD1 ASN C 50 11.891 -6.685 18.598 1.00 0.00 O +ATOM 2040 ND2 ASN C 50 13.934 -5.955 17.952 1.00 0.00 N +ATOM 2041 HD21 ASN C 50 13.711 -5.130 18.783 1.00 0.00 H +ATOM 2042 HD22 ASN C 50 15.063 -5.966 17.585 1.00 0.00 H +ATOM 2043 N ALA C 51 12.053 -10.876 16.241 1.00 0.00 N +ATOM 2044 H ALA C 51 11.839 -10.137 15.338 1.00 0.00 H +ATOM 2045 CA ALA C 51 12.391 -12.104 15.500 1.00 0.00 C +ATOM 2046 HA ALA C 51 12.591 -13.083 16.148 1.00 0.00 H +ATOM 2047 C ALA C 51 13.733 -12.048 14.661 1.00 0.00 C +ATOM 2048 O ALA C 51 14.070 -10.994 14.116 1.00 0.00 O +ATOM 2049 CB ALA C 51 11.229 -12.461 14.572 1.00 0.00 C +ATOM 2050 HB1 ALA C 51 11.477 -12.442 13.399 1.00 0.00 H +ATOM 2051 HB2 ALA C 51 10.234 -11.795 14.513 1.00 0.00 H +ATOM 2052 HB3 ALA C 51 10.765 -13.544 14.756 1.00 0.00 H +ATOM 2053 N LEU C 52 14.486 -13.189 14.527 1.00 0.00 N +ATOM 2054 H LEU C 52 14.303 -14.089 15.280 1.00 0.00 H +ATOM 2055 CA LEU C 52 15.688 -13.213 13.679 1.00 0.00 C +ATOM 2056 HA LEU C 52 16.180 -12.134 13.777 1.00 0.00 H +ATOM 2057 C LEU C 52 15.100 -13.371 12.242 1.00 0.00 C +ATOM 2058 O LEU C 52 14.027 -13.974 12.084 1.00 0.00 O +ATOM 2059 CB LEU C 52 16.504 -14.531 13.851 1.00 0.00 C +ATOM 2060 HB2 LEU C 52 15.634 -15.349 13.790 1.00 0.00 H +ATOM 2061 HB3 LEU C 52 17.200 -14.636 12.894 1.00 0.00 H +ATOM 2062 CG LEU C 52 17.233 -14.707 15.161 1.00 0.00 C +ATOM 2063 HG LEU C 52 16.610 -14.404 16.136 1.00 0.00 H +ATOM 2064 CD1 LEU C 52 17.631 -16.166 15.329 1.00 0.00 C +ATOM 2065 HD11 LEU C 52 16.630 -16.821 15.226 1.00 0.00 H +ATOM 2066 HD12 LEU C 52 17.884 -16.362 16.480 1.00 0.00 H +ATOM 2067 HD13 LEU C 52 18.382 -16.724 14.597 1.00 0.00 H +ATOM 2068 CD2 LEU C 52 18.484 -13.847 15.153 1.00 0.00 C +ATOM 2069 HD21 LEU C 52 18.388 -12.854 14.498 1.00 0.00 H +ATOM 2070 HD22 LEU C 52 18.795 -13.494 16.242 1.00 0.00 H +ATOM 2071 HD23 LEU C 52 19.382 -14.437 14.643 1.00 0.00 H +ATOM 2072 N ASN C 53 15.779 -12.889 11.210 1.00 0.00 N +ATOM 2073 H ASN C 53 16.553 -12.023 11.441 1.00 0.00 H +ATOM 2074 CA ASN C 53 15.387 -13.065 9.802 1.00 0.00 C +ATOM 2075 HA ASN C 53 14.470 -13.808 9.607 1.00 0.00 H +ATOM 2076 C ASN C 53 16.675 -13.740 9.184 1.00 0.00 C +ATOM 2077 O ASN C 53 17.690 -13.839 9.890 1.00 0.00 O +ATOM 2078 CB ASN C 53 15.064 -11.783 9.061 1.00 0.00 C +ATOM 2079 HB2 ASN C 53 14.023 -11.405 9.524 1.00 0.00 H +ATOM 2080 HB3 ASN C 53 14.760 -11.741 7.905 1.00 0.00 H +ATOM 2081 CG ASN C 53 16.206 -10.837 9.186 1.00 0.00 C +ATOM 2082 OD1 ASN C 53 17.344 -11.089 8.737 1.00 0.00 O +ATOM 2083 ND2 ASN C 53 15.909 -9.720 9.816 1.00 0.00 N +ATOM 2084 HD21 ASN C 53 16.117 -8.749 9.150 1.00 0.00 H +ATOM 2085 HD22 ASN C 53 15.084 -9.372 10.600 1.00 0.00 H +ATOM 2086 N ALA C 54 16.668 -14.195 7.900 1.00 0.00 N +ATOM 2087 H ALA C 54 15.699 -13.965 7.249 1.00 0.00 H +ATOM 2088 CA ALA C 54 17.825 -14.853 7.246 1.00 0.00 C +ATOM 2089 HA ALA C 54 18.180 -15.825 7.814 1.00 0.00 H +ATOM 2090 C ALA C 54 19.148 -14.062 7.217 1.00 0.00 C +ATOM 2091 O ALA C 54 20.219 -14.625 7.466 1.00 0.00 O +ATOM 2092 CB ALA C 54 17.450 -15.343 5.852 1.00 0.00 C +ATOM 2093 HB1 ALA C 54 16.828 -14.562 5.185 1.00 0.00 H +ATOM 2094 HB2 ALA C 54 16.676 -16.255 5.849 1.00 0.00 H +ATOM 2095 HB3 ALA C 54 18.404 -15.456 5.148 1.00 0.00 H +ATOM 2096 N TYR C 55 19.084 -12.761 6.917 1.00 0.00 N +ATOM 2097 H TYR C 55 18.112 -12.321 6.391 1.00 0.00 H +ATOM 2098 CA TYR C 55 20.283 -11.904 6.853 1.00 0.00 C +ATOM 2099 HA TYR C 55 21.017 -12.445 6.088 1.00 0.00 H +ATOM 2100 C TYR C 55 21.036 -11.794 8.205 1.00 0.00 C +ATOM 2101 O TYR C 55 22.231 -12.073 8.305 1.00 0.00 O +ATOM 2102 CB TYR C 55 19.939 -10.471 6.328 1.00 0.00 C +ATOM 2103 HB2 TYR C 55 19.225 -10.534 5.369 1.00 0.00 H +ATOM 2104 HB3 TYR C 55 19.419 -9.575 6.923 1.00 0.00 H +ATOM 2105 CG TYR C 55 21.206 -9.770 5.913 1.00 0.00 C +ATOM 2106 CD1 TYR C 55 21.833 -10.312 4.808 1.00 0.00 C +ATOM 2107 HD1 TYR C 55 21.155 -10.641 3.892 1.00 0.00 H +ATOM 2108 CD2 TYR C 55 21.835 -8.720 6.608 1.00 0.00 C +ATOM 2109 HD2 TYR C 55 21.354 -8.032 7.450 1.00 0.00 H +ATOM 2110 CE1 TYR C 55 23.054 -9.798 4.391 1.00 0.00 C +ATOM 2111 HE1 TYR C 55 23.860 -10.404 3.765 1.00 0.00 H +ATOM 2112 CE2 TYR C 55 23.041 -8.161 6.172 1.00 0.00 C +ATOM 2113 HE2 TYR C 55 23.305 -7.014 6.346 1.00 0.00 H +ATOM 2114 CZ TYR C 55 23.654 -8.722 5.053 1.00 0.00 C +ATOM 2115 OH TYR C 55 24.847 -8.222 4.582 1.00 0.00 O +ATOM 2116 HH TYR C 55 25.894 -7.697 4.419 1.00 0.00 H +ATOM 2117 N ASN C 56 20.310 -11.355 9.253 1.00 0.00 N +ATOM 2118 H ASN C 56 19.576 -10.448 9.038 1.00 0.00 H +ATOM 2119 CA ASN C 56 20.878 -11.203 10.599 1.00 0.00 C +ATOM 2120 HA ASN C 56 21.712 -10.368 10.451 1.00 0.00 H +ATOM 2121 C ASN C 56 21.336 -12.510 11.142 1.00 0.00 C +ATOM 2122 O ASN C 56 22.340 -12.573 11.833 1.00 0.00 O +ATOM 2123 CB ASN C 56 19.880 -10.679 11.630 1.00 0.00 C +ATOM 2124 HB2 ASN C 56 20.507 -10.544 12.626 1.00 0.00 H +ATOM 2125 HB3 ASN C 56 18.895 -11.295 11.883 1.00 0.00 H +ATOM 2126 CG ASN C 56 19.449 -9.265 11.410 1.00 0.00 C +ATOM 2127 OD1 ASN C 56 20.231 -8.426 10.944 1.00 0.00 O +ATOM 2128 ND2 ASN C 56 18.186 -8.991 11.734 1.00 0.00 N +ATOM 2129 HD21 ASN C 56 18.031 -7.884 11.331 1.00 0.00 H +ATOM 2130 HD22 ASN C 56 17.258 -9.340 12.382 1.00 0.00 H +ATOM 2131 N ALA C 57 20.580 -13.575 10.859 1.00 0.00 N +ATOM 2132 H ALA C 57 19.425 -13.315 10.853 1.00 0.00 H +ATOM 2133 CA ALA C 57 20.991 -14.890 11.335 1.00 0.00 C +ATOM 2134 HA ALA C 57 21.190 -14.815 12.503 1.00 0.00 H +ATOM 2135 C ALA C 57 22.376 -15.264 10.673 1.00 0.00 C +ATOM 2136 O ALA C 57 23.306 -15.728 11.345 1.00 0.00 O +ATOM 2137 CB ALA C 57 19.920 -15.940 11.053 1.00 0.00 C +ATOM 2138 HB1 ALA C 57 20.401 -17.026 10.925 1.00 0.00 H +ATOM 2139 HB2 ALA C 57 19.175 -16.024 11.974 1.00 0.00 H +ATOM 2140 HB3 ALA C 57 19.370 -15.729 10.019 1.00 0.00 H +ATOM 2141 N ALA C 58 22.501 -15.031 9.329 1.00 0.00 N +ATOM 2142 H ALA C 58 21.678 -14.412 8.758 1.00 0.00 H +ATOM 2143 CA ALA C 58 23.738 -15.315 8.600 1.00 0.00 C +ATOM 2144 HA ALA C 58 23.920 -16.475 8.770 1.00 0.00 H +ATOM 2145 C ALA C 58 24.872 -14.473 9.148 1.00 0.00 C +ATOM 2146 O ALA C 58 25.970 -14.978 9.324 1.00 0.00 O +ATOM 2147 CB ALA C 58 23.592 -15.162 7.092 1.00 0.00 C +ATOM 2148 HB1 ALA C 58 23.645 -14.021 6.738 1.00 0.00 H +ATOM 2149 HB2 ALA C 58 24.630 -15.527 6.633 1.00 0.00 H +ATOM 2150 HB3 ALA C 58 22.635 -15.652 6.578 1.00 0.00 H +ATOM 2151 N LEU C 59 24.637 -13.194 9.472 1.00 0.00 N +ATOM 2152 H LEU C 59 23.622 -12.606 9.569 1.00 0.00 H +ATOM 2153 CA LEU C 59 25.731 -12.370 10.037 1.00 0.00 C +ATOM 2154 HA LEU C 59 26.645 -12.475 9.280 1.00 0.00 H +ATOM 2155 C LEU C 59 26.233 -12.918 11.402 1.00 0.00 C +ATOM 2156 O LEU C 59 27.430 -13.033 11.670 1.00 0.00 O +ATOM 2157 CB LEU C 59 25.244 -10.934 10.374 1.00 0.00 C +ATOM 2158 HB2 LEU C 59 24.276 -10.640 10.997 1.00 0.00 H +ATOM 2159 HB3 LEU C 59 26.247 -10.561 10.883 1.00 0.00 H +ATOM 2160 CG LEU C 59 24.948 -10.041 9.178 1.00 0.00 C +ATOM 2161 HG LEU C 59 24.008 -10.228 8.471 1.00 0.00 H +ATOM 2162 CD1 LEU C 59 24.767 -8.582 9.606 1.00 0.00 C +ATOM 2163 HD11 LEU C 59 23.723 -8.270 10.098 1.00 0.00 H +ATOM 2164 HD12 LEU C 59 25.803 -8.189 10.053 1.00 0.00 H +ATOM 2165 HD13 LEU C 59 24.741 -7.819 8.675 1.00 0.00 H +ATOM 2166 CD2 LEU C 59 26.073 -10.148 8.158 1.00 0.00 C +ATOM 2167 HD21 LEU C 59 25.901 -10.899 7.237 1.00 0.00 H +ATOM 2168 HD22 LEU C 59 26.321 -9.155 7.533 1.00 0.00 H +ATOM 2169 HD23 LEU C 59 27.185 -10.374 8.542 1.00 0.00 H +ATOM 2170 N LEU C 60 25.260 -13.193 12.274 1.00 0.00 N +ATOM 2171 H LEU C 60 24.282 -12.544 12.184 1.00 0.00 H +ATOM 2172 CA LEU C 60 25.478 -13.704 13.628 1.00 0.00 C +ATOM 2173 HA LEU C 60 26.184 -12.963 14.227 1.00 0.00 H +ATOM 2174 C LEU C 60 26.297 -15.002 13.601 1.00 0.00 C +ATOM 2175 O LEU C 60 27.243 -15.176 14.376 1.00 0.00 O +ATOM 2176 CB LEU C 60 24.126 -13.813 14.419 1.00 0.00 C +ATOM 2177 HB2 LEU C 60 24.382 -14.530 15.339 1.00 0.00 H +ATOM 2178 HB3 LEU C 60 23.372 -14.436 13.746 1.00 0.00 H +ATOM 2179 CG LEU C 60 23.557 -12.488 14.988 1.00 0.00 C +ATOM 2180 HG LEU C 60 23.590 -11.653 14.144 1.00 0.00 H +ATOM 2181 CD1 LEU C 60 22.118 -12.695 15.452 1.00 0.00 C +ATOM 2182 HD11 LEU C 60 21.649 -13.631 14.878 1.00 0.00 H +ATOM 2183 HD12 LEU C 60 21.498 -11.721 15.144 1.00 0.00 H +ATOM 2184 HD13 LEU C 60 21.837 -12.714 16.611 1.00 0.00 H +ATOM 2185 CD2 LEU C 60 24.400 -12.012 16.168 1.00 0.00 C +ATOM 2186 HD21 LEU C 60 23.782 -11.345 16.944 1.00 0.00 H +ATOM 2187 HD22 LEU C 60 25.054 -12.755 16.835 1.00 0.00 H +ATOM 2188 HD23 LEU C 60 25.173 -11.287 15.624 1.00 0.00 H +ATOM 2189 N ALA C 61 25.920 -15.905 12.662 1.00 0.00 N +ATOM 2190 H ALA C 61 25.120 -15.596 11.856 1.00 0.00 H +ATOM 2191 CA ALA C 61 26.601 -17.180 12.460 1.00 0.00 C +ATOM 2192 HA ALA C 61 26.542 -17.704 13.523 1.00 0.00 H +ATOM 2193 C ALA C 61 28.065 -16.901 12.142 1.00 0.00 C +ATOM 2194 O ALA C 61 28.966 -17.470 12.752 1.00 0.00 O +ATOM 2195 CB ALA C 61 25.959 -17.973 11.330 1.00 0.00 C +ATOM 2196 HB1 ALA C 61 24.845 -18.220 11.672 1.00 0.00 H +ATOM 2197 HB2 ALA C 61 26.545 -19.002 11.164 1.00 0.00 H +ATOM 2198 HB3 ALA C 61 26.080 -17.380 10.310 1.00 0.00 H +ATOM 2199 N LYS C 62 28.313 -16.003 11.192 1.00 0.00 N +ATOM 2200 H LYS C 62 27.562 -15.196 10.774 1.00 0.00 H +ATOM 2201 CA LYS C 62 29.680 -15.654 10.840 1.00 0.00 C +ATOM 2202 HA LYS C 62 30.311 -16.633 10.571 1.00 0.00 H +ATOM 2203 C LYS C 62 30.404 -15.001 12.012 1.00 0.00 C +ATOM 2204 O LYS C 62 31.554 -15.324 12.269 1.00 0.00 O +ATOM 2205 CB LYS C 62 29.724 -14.709 9.647 1.00 0.00 C +ATOM 2206 HB2 LYS C 62 30.898 -14.493 9.499 1.00 0.00 H +ATOM 2207 HB3 LYS C 62 29.397 -13.559 9.643 1.00 0.00 H +ATOM 2208 CG LYS C 62 29.241 -15.374 8.354 1.00 0.00 C +ATOM 2209 HG2 LYS C 62 30.066 -16.217 8.142 1.00 0.00 H +ATOM 2210 HG3 LYS C 62 28.172 -15.902 8.364 1.00 0.00 H +ATOM 2211 CD LYS C 62 29.283 -14.487 7.097 1.00 0.00 C +ATOM 2212 HD2 LYS C 62 28.521 -13.577 7.255 1.00 0.00 H +ATOM 2213 HD3 LYS C 62 30.353 -13.947 6.964 1.00 0.00 H +ATOM 2214 CE LYS C 62 29.031 -15.252 5.782 1.00 0.00 C +ATOM 2215 HE2 LYS C 62 28.249 -16.143 5.804 1.00 0.00 H +ATOM 2216 HE3 LYS C 62 30.105 -15.762 5.580 1.00 0.00 H +ATOM 2217 NZ LYS C 62 28.812 -14.373 4.619 1.00 0.00 N +ATOM 2218 HZ1 LYS C 62 29.247 -14.621 3.545 1.00 0.00 H +ATOM 2219 HZ2 LYS C 62 27.714 -13.895 4.701 1.00 0.00 H +ATOM 2220 HZ3 LYS C 62 29.371 -13.324 4.823 1.00 0.00 H +ATOM 2221 N ILE C 63 29.762 -14.067 12.731 1.00 0.00 N +ATOM 2222 H ILE C 63 29.358 -13.306 11.926 1.00 0.00 H +ATOM 2223 CA ILE C 63 30.435 -13.406 13.872 1.00 0.00 C +ATOM 2224 HA ILE C 63 31.545 -13.119 13.531 1.00 0.00 H +ATOM 2225 C ILE C 63 30.832 -14.414 15.016 1.00 0.00 C +ATOM 2226 O ILE C 63 31.901 -14.300 15.628 1.00 0.00 O +ATOM 2227 CB ILE C 63 29.567 -12.249 14.430 1.00 0.00 C +ATOM 2228 HB ILE C 63 28.487 -12.700 14.646 1.00 0.00 H +ATOM 2229 CG1 ILE C 63 29.533 -11.070 13.477 1.00 0.00 C +ATOM 2230 HG12 ILE C 63 30.136 -10.079 13.156 1.00 0.00 H +ATOM 2231 HG13 ILE C 63 30.189 -11.532 12.585 1.00 0.00 H +ATOM 2232 CG2 ILE C 63 30.049 -11.785 15.801 1.00 0.00 C +ATOM 2233 HG21 ILE C 63 31.058 -12.329 16.132 1.00 0.00 H +ATOM 2234 HG22 ILE C 63 30.475 -10.673 15.809 1.00 0.00 H +ATOM 2235 HG23 ILE C 63 29.234 -11.918 16.662 1.00 0.00 H +ATOM 2236 CD1 ILE C 63 28.360 -10.137 13.754 1.00 0.00 C +ATOM 2237 HD11 ILE C 63 28.499 -9.450 14.711 1.00 0.00 H +ATOM 2238 HD12 ILE C 63 27.383 -10.799 13.937 1.00 0.00 H +ATOM 2239 HD13 ILE C 63 28.241 -9.581 12.698 1.00 0.00 H +ATOM 2240 N LEU C 64 29.936 -15.395 15.293 1.00 0.00 N +ATOM 2241 H LEU C 64 28.866 -14.954 15.100 1.00 0.00 H +ATOM 2242 CA LEU C 64 30.088 -16.418 16.343 1.00 0.00 C +ATOM 2243 HA LEU C 64 30.785 -15.953 17.181 1.00 0.00 H +ATOM 2244 C LEU C 64 30.886 -17.650 15.898 1.00 0.00 C +ATOM 2245 O LEU C 64 31.253 -18.507 16.703 1.00 0.00 O +ATOM 2246 CB LEU C 64 28.685 -16.820 16.881 1.00 0.00 C +ATOM 2247 HB2 LEU C 64 28.927 -17.694 17.650 1.00 0.00 H +ATOM 2248 HB3 LEU C 64 28.044 -17.284 15.993 1.00 0.00 H +ATOM 2249 CG LEU C 64 27.907 -15.703 17.593 1.00 0.00 C +ATOM 2250 HG LEU C 64 27.779 -14.617 17.121 1.00 0.00 H +ATOM 2251 CD1 LEU C 64 26.472 -16.156 17.828 1.00 0.00 C +ATOM 2252 HD11 LEU C 64 25.943 -15.899 18.867 1.00 0.00 H +ATOM 2253 HD12 LEU C 64 25.822 -15.618 16.981 1.00 0.00 H +ATOM 2254 HD13 LEU C 64 26.242 -17.314 17.634 1.00 0.00 H +ATOM 2255 CD2 LEU C 64 28.561 -15.393 18.935 1.00 0.00 C +ATOM 2256 HD21 LEU C 64 29.168 -16.217 19.553 1.00 0.00 H +ATOM 2257 HD22 LEU C 64 29.381 -14.576 18.662 1.00 0.00 H +ATOM 2258 HD23 LEU C 64 27.796 -14.861 19.675 1.00 0.00 H +ATOM 2259 N LYS C 65 31.152 -17.726 14.600 1.00 0.00 N +ATOM 2260 H LYS C 65 31.095 -16.937 13.719 1.00 0.00 H +ATOM 2261 CA LYS C 65 31.906 -18.826 14.044 1.00 0.00 C +ATOM 2262 HA LYS C 65 32.079 -18.868 12.858 1.00 0.00 H +ATOM 2263 C LYS C 65 31.214 -20.101 14.128 1.00 0.00 C +ATOM 2264 O LYS C 65 31.830 -21.093 14.467 1.00 0.00 O +ATOM 2265 CB LYS C 65 33.239 -18.953 14.693 1.00 0.00 C +ATOM 2266 HB2 LYS C 65 33.849 -19.849 14.161 1.00 0.00 H +ATOM 2267 HB3 LYS C 65 33.766 -19.017 15.766 1.00 0.00 H +ATOM 2268 CG LYS C 65 33.898 -17.738 14.204 1.00 0.00 C +ATOM 2269 HG2 LYS C 65 33.464 -16.747 14.714 1.00 0.00 H +ATOM 2270 HG3 LYS C 65 33.829 -17.780 13.004 1.00 0.00 H +ATOM 2271 CD LYS C 65 35.331 -17.523 14.463 1.00 0.00 C +ATOM 2272 HD2 LYS C 65 35.854 -17.609 15.534 1.00 0.00 H +ATOM 2273 HD3 LYS C 65 35.962 -18.393 13.922 1.00 0.00 H +ATOM 2274 CE LYS C 65 35.640 -16.270 13.668 1.00 0.00 C +ATOM 2275 HE2 LYS C 65 35.167 -15.257 14.094 1.00 0.00 H +ATOM 2276 HE3 LYS C 65 35.355 -16.187 12.503 1.00 0.00 H +ATOM 2277 NZ LYS C 65 37.056 -15.983 13.576 1.00 0.00 N +ATOM 2278 HZ1 LYS C 65 37.889 -16.545 14.230 1.00 0.00 H +ATOM 2279 HZ2 LYS C 65 37.461 -16.189 12.462 1.00 0.00 H +ATOM 2280 HZ3 LYS C 65 37.412 -14.848 13.740 1.00 0.00 H +ATOM 2281 N VAL C 66 29.929 -20.096 13.813 1.00 0.00 N +ATOM 2282 H VAL C 66 29.450 -19.197 13.228 1.00 0.00 H +ATOM 2283 CA VAL C 66 29.135 -21.312 13.844 1.00 0.00 C +ATOM 2284 HA VAL C 66 29.908 -22.201 13.614 1.00 0.00 H +ATOM 2285 C VAL C 66 28.297 -21.332 12.607 1.00 0.00 C +ATOM 2286 O VAL C 66 28.301 -20.381 11.834 1.00 0.00 O +ATOM 2287 CB VAL C 66 28.205 -21.422 15.068 1.00 0.00 C +ATOM 2288 HB VAL C 66 27.688 -22.489 15.162 1.00 0.00 H +ATOM 2289 CG1 VAL C 66 28.966 -21.369 16.392 1.00 0.00 C +ATOM 2290 HG11 VAL C 66 29.063 -20.357 17.004 1.00 0.00 H +ATOM 2291 HG12 VAL C 66 30.061 -21.800 16.169 1.00 0.00 H +ATOM 2292 HG13 VAL C 66 28.641 -22.221 17.173 1.00 0.00 H +ATOM 2293 CG2 VAL C 66 27.137 -20.334 15.024 1.00 0.00 C +ATOM 2294 HG21 VAL C 66 27.517 -19.214 14.974 1.00 0.00 H +ATOM 2295 HG22 VAL C 66 26.530 -20.389 16.048 1.00 0.00 H +ATOM 2296 HG23 VAL C 66 26.288 -20.474 14.191 1.00 0.00 H +ATOM 2297 N SER C 67 27.576 -22.383 12.430 1.00 0.00 N +ATOM 2298 H SER C 67 28.008 -23.411 12.828 1.00 0.00 H +ATOM 2299 CA SER C 67 26.728 -22.502 11.313 1.00 0.00 C +ATOM 2300 HA SER C 67 27.352 -22.040 10.401 1.00 0.00 H +ATOM 2301 C SER C 67 25.327 -22.060 11.750 1.00 0.00 C +ATOM 2302 O SER C 67 24.972 -22.218 12.922 1.00 0.00 O +ATOM 2303 CB SER C 67 26.737 -23.961 11.003 1.00 0.00 C +ATOM 2304 HB2 SER C 67 27.752 -24.162 10.381 1.00 0.00 H +ATOM 2305 HB3 SER C 67 26.759 -24.995 11.604 1.00 0.00 H +ATOM 2306 OG SER C 67 25.764 -24.224 10.069 1.00 0.00 O +ATOM 2307 HG SER C 67 25.744 -24.155 8.897 1.00 0.00 H +ATOM 2308 N VAL C 68 24.518 -21.510 10.835 1.00 0.00 N +ATOM 2309 H VAL C 68 25.109 -21.216 9.862 1.00 0.00 H +ATOM 2310 CA VAL C 68 23.158 -21.068 11.202 1.00 0.00 C +ATOM 2311 HA VAL C 68 23.331 -20.291 12.086 1.00 0.00 H +ATOM 2312 C VAL C 68 22.321 -22.158 11.874 1.00 0.00 C +ATOM 2313 O VAL C 68 21.589 -21.920 12.839 1.00 0.00 O +ATOM 2314 CB VAL C 68 22.373 -20.526 10.012 1.00 0.00 C +ATOM 2315 HB VAL C 68 22.301 -21.428 9.242 1.00 0.00 H +ATOM 2316 CG1 VAL C 68 20.915 -20.274 10.409 1.00 0.00 C +ATOM 2317 HG11 VAL C 68 20.360 -19.585 9.606 1.00 0.00 H +ATOM 2318 HG12 VAL C 68 20.752 -19.663 11.418 1.00 0.00 H +ATOM 2319 HG13 VAL C 68 20.297 -21.281 10.568 1.00 0.00 H +ATOM 2320 CG2 VAL C 68 23.015 -19.246 9.499 1.00 0.00 C +ATOM 2321 HG21 VAL C 68 24.190 -19.199 9.319 1.00 0.00 H +ATOM 2322 HG22 VAL C 68 22.768 -18.321 10.211 1.00 0.00 H +ATOM 2323 HG23 VAL C 68 22.593 -18.937 8.423 1.00 0.00 H +ATOM 2324 N GLU C 69 22.436 -23.355 11.317 1.00 0.00 N +ATOM 2325 H GLU C 69 23.309 -23.479 10.530 1.00 0.00 H +ATOM 2326 CA GLU C 69 21.703 -24.483 11.813 1.00 0.00 C +ATOM 2327 HA GLU C 69 20.536 -24.248 11.848 1.00 0.00 H +ATOM 2328 C GLU C 69 22.016 -24.795 13.222 1.00 0.00 C +ATOM 2329 O GLU C 69 21.294 -25.563 13.843 1.00 0.00 O +ATOM 2330 CB GLU C 69 21.817 -25.739 10.961 1.00 0.00 C +ATOM 2331 HB2 GLU C 69 21.324 -26.011 9.911 1.00 0.00 H +ATOM 2332 HB3 GLU C 69 21.377 -26.570 11.703 1.00 0.00 H +ATOM 2333 CG GLU C 69 23.263 -26.031 10.585 1.00 0.00 C +ATOM 2334 HG2 GLU C 69 24.260 -25.921 11.225 1.00 0.00 H +ATOM 2335 HG3 GLU C 69 23.214 -27.228 10.513 1.00 0.00 H +ATOM 2336 CD GLU C 69 23.569 -25.556 9.193 1.00 0.00 C +ATOM 2337 OE1 GLU C 69 22.815 -24.552 8.818 1.00 0.00 O +ATOM 2338 OE2 GLU C 69 24.442 -26.042 8.495 1.00 0.00 O +ATOM 2339 N GLU C 70 23.068 -24.221 13.759 1.00 0.00 N +ATOM 2340 H GLU C 70 24.026 -24.093 13.083 1.00 0.00 H +ATOM 2341 CA GLU C 70 23.336 -24.537 15.125 1.00 0.00 C +ATOM 2342 HA GLU C 70 23.072 -25.681 15.371 1.00 0.00 H +ATOM 2343 C GLU C 70 22.404 -23.854 16.066 1.00 0.00 C +ATOM 2344 O GLU C 70 22.270 -24.264 17.214 1.00 0.00 O +ATOM 2345 CB GLU C 70 24.794 -24.452 15.549 1.00 0.00 C +ATOM 2346 HB2 GLU C 70 24.890 -24.888 16.663 1.00 0.00 H +ATOM 2347 HB3 GLU C 70 25.213 -23.342 15.602 1.00 0.00 H +ATOM 2348 CG GLU C 70 25.673 -25.420 14.741 1.00 0.00 C +ATOM 2349 HG2 GLU C 70 25.539 -26.558 15.108 1.00 0.00 H +ATOM 2350 HG3 GLU C 70 25.653 -25.675 13.580 1.00 0.00 H +ATOM 2351 CD GLU C 70 27.093 -25.223 15.106 1.00 0.00 C +ATOM 2352 OE1 GLU C 70 27.495 -25.381 16.248 1.00 0.00 O +ATOM 2353 OE2 GLU C 70 27.834 -24.886 14.093 1.00 0.00 O +ATOM 2354 N PHE C 71 21.741 -22.816 15.607 1.00 0.00 N +ATOM 2355 H PHE C 71 22.512 -22.106 15.052 1.00 0.00 H +ATOM 2356 CA PHE C 71 20.815 -22.160 16.496 1.00 0.00 C +ATOM 2357 HA PHE C 71 20.727 -22.844 17.460 1.00 0.00 H +ATOM 2358 C PHE C 71 19.424 -22.142 15.905 1.00 0.00 C +ATOM 2359 O PHE C 71 18.418 -22.169 16.611 1.00 0.00 O +ATOM 2360 CB PHE C 71 21.246 -20.746 17.016 1.00 0.00 C +ATOM 2361 HB2 PHE C 71 22.143 -20.968 17.757 1.00 0.00 H +ATOM 2362 HB3 PHE C 71 20.291 -20.282 17.552 1.00 0.00 H +ATOM 2363 CG PHE C 71 21.644 -19.743 15.947 1.00 0.00 C +ATOM 2364 CD1 PHE C 71 20.703 -18.882 15.363 1.00 0.00 C +ATOM 2365 HD1 PHE C 71 19.594 -18.695 15.741 1.00 0.00 H +ATOM 2366 CD2 PHE C 71 22.979 -19.648 15.552 1.00 0.00 C +ATOM 2367 HD2 PHE C 71 23.929 -19.998 16.165 1.00 0.00 H +ATOM 2368 CE1 PHE C 71 21.051 -17.969 14.373 1.00 0.00 C +ATOM 2369 HE1 PHE C 71 20.531 -16.926 14.180 1.00 0.00 H +ATOM 2370 CE2 PHE C 71 23.350 -18.749 14.558 1.00 0.00 C +ATOM 2371 HE2 PHE C 71 24.475 -18.389 14.519 1.00 0.00 H +ATOM 2372 CZ PHE C 71 22.391 -17.903 13.985 1.00 0.00 C +ATOM 2373 HZ PHE C 71 22.792 -16.960 13.398 1.00 0.00 H +ATOM 2374 N SER C 72 19.375 -22.086 14.589 1.00 0.00 N +ATOM 2375 H SER C 72 20.072 -21.272 14.085 1.00 0.00 H +ATOM 2376 CA SER C 72 18.109 -22.053 13.919 1.00 0.00 C +ATOM 2377 HA SER C 72 17.163 -22.470 14.516 1.00 0.00 H +ATOM 2378 C SER C 72 18.031 -22.904 12.674 1.00 0.00 C +ATOM 2379 O SER C 72 18.335 -22.429 11.570 1.00 0.00 O +ATOM 2380 CB SER C 72 17.684 -20.642 13.566 1.00 0.00 C +ATOM 2381 HB2 SER C 72 17.524 -19.892 14.478 1.00 0.00 H +ATOM 2382 HB3 SER C 72 18.442 -19.994 12.913 1.00 0.00 H +ATOM 2383 OG SER C 72 16.471 -20.688 12.836 1.00 0.00 O +ATOM 2384 HG SER C 72 15.386 -20.228 12.957 1.00 0.00 H +ATOM 2385 N PRO C 73 17.620 -24.160 12.839 1.00 0.00 N +ATOM 2386 CA PRO C 73 17.469 -25.043 11.702 1.00 0.00 C +ATOM 2387 HA PRO C 73 18.392 -25.377 11.024 1.00 0.00 H +ATOM 2388 C PRO C 73 16.449 -24.542 10.674 1.00 0.00 C +ATOM 2389 O PRO C 73 16.622 -24.745 9.476 1.00 0.00 O +ATOM 2390 CB PRO C 73 16.971 -26.371 12.262 1.00 0.00 C +ATOM 2391 HB2 PRO C 73 15.921 -26.841 11.923 1.00 0.00 H +ATOM 2392 HB3 PRO C 73 17.651 -27.281 11.880 1.00 0.00 H +ATOM 2393 CG PRO C 73 17.005 -26.277 13.782 1.00 0.00 C +ATOM 2394 HG2 PRO C 73 15.900 -26.397 14.249 1.00 0.00 H +ATOM 2395 HG3 PRO C 73 17.541 -27.260 14.196 1.00 0.00 H +ATOM 2396 CD PRO C 73 17.584 -24.924 14.120 1.00 0.00 C +ATOM 2397 HD2 PRO C 73 17.200 -24.931 15.244 1.00 0.00 H +ATOM 2398 HD3 PRO C 73 18.756 -25.148 14.215 1.00 0.00 H +ATOM 2399 N SER C 74 15.379 -23.902 11.126 1.00 0.00 N +ATOM 2400 H SER C 74 15.046 -23.976 12.265 1.00 0.00 H +ATOM 2401 CA SER C 74 14.355 -23.406 10.202 1.00 0.00 C +ATOM 2402 HA SER C 74 14.003 -24.311 9.516 1.00 0.00 H +ATOM 2403 C SER C 74 14.886 -22.310 9.248 1.00 0.00 C +ATOM 2404 O SER C 74 14.608 -22.301 8.033 1.00 0.00 O +ATOM 2405 CB SER C 74 13.112 -22.956 10.970 1.00 0.00 C +ATOM 2406 HB2 SER C 74 12.305 -22.405 10.272 1.00 0.00 H +ATOM 2407 HB3 SER C 74 12.466 -23.777 11.551 1.00 0.00 H +ATOM 2408 OG SER C 74 13.452 -22.010 11.968 1.00 0.00 O +ATOM 2409 HG SER C 74 12.970 -21.569 12.956 1.00 0.00 H +ATOM 2410 N ILE C 75 15.663 -21.377 9.824 1.00 0.00 N +ATOM 2411 H ILE C 75 15.860 -21.539 10.974 1.00 0.00 H +ATOM 2412 CA ILE C 75 16.241 -20.293 9.023 1.00 0.00 C +ATOM 2413 HA ILE C 75 15.263 -19.952 8.426 1.00 0.00 H +ATOM 2414 C ILE C 75 17.290 -20.843 8.048 1.00 0.00 C +ATOM 2415 O ILE C 75 17.360 -20.434 6.886 1.00 0.00 O +ATOM 2416 CB ILE C 75 16.766 -19.106 9.830 1.00 0.00 C +ATOM 2417 HB ILE C 75 17.634 -19.412 10.584 1.00 0.00 H +ATOM 2418 CG1 ILE C 75 15.635 -18.498 10.643 1.00 0.00 C +ATOM 2419 HG12 ILE C 75 14.799 -19.114 11.229 1.00 0.00 H +ATOM 2420 HG13 ILE C 75 14.956 -17.935 9.831 1.00 0.00 H +ATOM 2421 CG2 ILE C 75 17.353 -18.051 8.894 1.00 0.00 C +ATOM 2422 HG21 ILE C 75 18.396 -18.424 8.458 1.00 0.00 H +ATOM 2423 HG22 ILE C 75 16.544 -17.767 8.055 1.00 0.00 H +ATOM 2424 HG23 ILE C 75 17.576 -17.048 9.489 1.00 0.00 H +ATOM 2425 CD1 ILE C 75 16.085 -17.318 11.495 1.00 0.00 C +ATOM 2426 HD11 ILE C 75 15.639 -16.311 11.029 1.00 0.00 H +ATOM 2427 HD12 ILE C 75 17.174 -17.286 11.972 1.00 0.00 H +ATOM 2428 HD13 ILE C 75 15.374 -17.459 12.452 1.00 0.00 H +ATOM 2429 N ALA C 76 18.103 -21.796 8.537 1.00 0.00 N +ATOM 2430 H ALA C 76 18.211 -21.760 9.709 1.00 0.00 H +ATOM 2431 CA ALA C 76 19.111 -22.428 7.705 1.00 0.00 C +ATOM 2432 HA ALA C 76 19.829 -21.523 7.427 1.00 0.00 H +ATOM 2433 C ALA C 76 18.393 -23.032 6.504 1.00 0.00 C +ATOM 2434 O ALA C 76 18.864 -22.938 5.371 1.00 0.00 O +ATOM 2435 CB ALA C 76 19.814 -23.548 8.463 1.00 0.00 C +ATOM 2436 HB1 ALA C 76 20.917 -23.614 8.012 1.00 0.00 H +ATOM 2437 HB2 ALA C 76 19.803 -23.643 9.645 1.00 0.00 H +ATOM 2438 HB3 ALA C 76 19.455 -24.658 8.158 1.00 0.00 H +ATOM 2439 N ARG C 77 17.231 -23.652 6.748 1.00 0.00 N +ATOM 2440 H ARG C 77 16.910 -24.084 7.793 1.00 0.00 H +ATOM 2441 CA ARG C 77 16.482 -24.261 5.649 1.00 0.00 C +ATOM 2442 HA ARG C 77 17.217 -25.043 5.118 1.00 0.00 H +ATOM 2443 C ARG C 77 15.979 -23.225 4.659 1.00 0.00 C +ATOM 2444 O ARG C 77 15.946 -23.460 3.450 1.00 0.00 O +ATOM 2445 CB ARG C 77 15.389 -25.195 6.147 1.00 0.00 C +ATOM 2446 HB2 ARG C 77 14.665 -24.599 6.877 1.00 0.00 H +ATOM 2447 HB3 ARG C 77 15.933 -26.160 6.622 1.00 0.00 H +ATOM 2448 CG ARG C 77 14.458 -25.791 5.108 1.00 0.00 C +ATOM 2449 HG2 ARG C 77 15.015 -26.437 4.270 1.00 0.00 H +ATOM 2450 HG3 ARG C 77 13.611 -25.081 4.623 1.00 0.00 H +ATOM 2451 CD ARG C 77 13.480 -26.816 5.780 1.00 0.00 C +ATOM 2452 HD2 ARG C 77 12.627 -27.295 5.078 1.00 0.00 H +ATOM 2453 HD3 ARG C 77 14.048 -27.833 6.046 1.00 0.00 H +ATOM 2454 NE ARG C 77 12.620 -26.384 6.983 1.00 0.00 N +ATOM 2455 HE ARG C 77 11.609 -25.869 6.618 1.00 0.00 H +ATOM 2456 CZ ARG C 77 12.722 -26.562 8.407 1.00 0.00 C +ATOM 2457 NH1 ARG C 77 13.770 -27.184 8.977 1.00 0.00 N +ATOM 2458 HH11 ARG C 77 14.406 -28.136 8.639 1.00 0.00 H +ATOM 2459 HH12 ARG C 77 13.777 -27.327 10.161 1.00 0.00 H +ATOM 2460 NH2 ARG C 77 11.774 -26.115 9.231 1.00 0.00 N +ATOM 2461 HH21 ARG C 77 11.352 -25.006 9.210 1.00 0.00 H +ATOM 2462 HH22 ARG C 77 10.855 -26.768 9.629 1.00 0.00 H +ATOM 2463 N GLU C 78 15.596 -22.070 5.145 1.00 0.00 N +ATOM 2464 H GLU C 78 15.342 -21.907 6.283 1.00 0.00 H +ATOM 2465 CA GLU C 78 15.123 -21.047 4.243 1.00 0.00 C +ATOM 2466 HA GLU C 78 14.150 -21.471 3.696 1.00 0.00 H +ATOM 2467 C GLU C 78 16.224 -20.556 3.342 1.00 0.00 C +ATOM 2468 O GLU C 78 16.028 -20.316 2.153 1.00 0.00 O +ATOM 2469 CB GLU C 78 14.593 -19.888 5.077 1.00 0.00 C +ATOM 2470 HB2 GLU C 78 13.672 -20.222 5.775 1.00 0.00 H +ATOM 2471 HB3 GLU C 78 15.393 -19.252 5.687 1.00 0.00 H +ATOM 2472 CG GLU C 78 13.880 -18.771 4.291 1.00 0.00 C +ATOM 2473 HG2 GLU C 78 14.374 -18.375 3.285 1.00 0.00 H +ATOM 2474 HG3 GLU C 78 12.741 -19.011 4.006 1.00 0.00 H +ATOM 2475 CD GLU C 78 13.771 -17.484 5.104 1.00 0.00 C +ATOM 2476 OE1 GLU C 78 13.715 -17.687 6.411 1.00 0.00 O +ATOM 2477 OE2 GLU C 78 13.672 -16.370 4.590 1.00 0.00 O +ATOM 2478 N ILE C 79 17.395 -20.404 3.944 1.00 0.00 N +ATOM 2479 H ILE C 79 17.532 -20.620 5.089 1.00 0.00 H +ATOM 2480 CA ILE C 79 18.577 -19.934 3.241 1.00 0.00 C +ATOM 2481 HA ILE C 79 18.189 -18.966 2.670 1.00 0.00 H +ATOM 2482 C ILE C 79 18.969 -20.862 2.040 1.00 0.00 C +ATOM 2483 O ILE C 79 19.325 -20.432 0.932 1.00 0.00 O +ATOM 2484 CB ILE C 79 19.732 -19.706 4.223 1.00 0.00 C +ATOM 2485 HB ILE C 79 19.874 -20.597 4.995 1.00 0.00 H +ATOM 2486 CG1 ILE C 79 19.478 -18.492 5.130 1.00 0.00 C +ATOM 2487 HG12 ILE C 79 18.488 -18.391 5.783 1.00 0.00 H +ATOM 2488 HG13 ILE C 79 19.327 -17.578 4.368 1.00 0.00 H +ATOM 2489 CG2 ILE C 79 21.003 -19.490 3.426 1.00 0.00 C +ATOM 2490 HG21 ILE C 79 20.845 -18.987 2.351 1.00 0.00 H +ATOM 2491 HG22 ILE C 79 21.893 -18.829 3.850 1.00 0.00 H +ATOM 2492 HG23 ILE C 79 21.443 -20.585 3.234 1.00 0.00 H +ATOM 2493 CD1 ILE C 79 20.641 -18.207 6.079 1.00 0.00 C +ATOM 2494 HD11 ILE C 79 21.661 -18.816 6.143 1.00 0.00 H +ATOM 2495 HD12 ILE C 79 20.936 -17.052 6.062 1.00 0.00 H +ATOM 2496 HD13 ILE C 79 20.195 -18.305 7.183 1.00 0.00 H +ATOM 2497 N TYR C 80 18.877 -22.137 2.310 1.00 0.00 N +ATOM 2498 H TYR C 80 19.345 -22.490 3.342 1.00 0.00 H +ATOM 2499 CA TYR C 80 19.190 -23.147 1.386 1.00 0.00 C +ATOM 2500 HA TYR C 80 20.280 -22.972 0.938 1.00 0.00 H +ATOM 2501 C TYR C 80 18.215 -23.163 0.265 1.00 0.00 C +ATOM 2502 O TYR C 80 18.572 -23.433 -0.873 1.00 0.00 O +ATOM 2503 CB TYR C 80 19.333 -24.447 2.099 1.00 0.00 C +ATOM 2504 HB2 TYR C 80 20.318 -24.815 2.662 1.00 0.00 H +ATOM 2505 HB3 TYR C 80 18.437 -24.699 2.849 1.00 0.00 H +ATOM 2506 CG TYR C 80 19.361 -25.414 1.064 1.00 0.00 C +ATOM 2507 CD1 TYR C 80 20.506 -25.612 0.290 1.00 0.00 C +ATOM 2508 HD1 TYR C 80 21.652 -25.624 0.589 1.00 0.00 H +ATOM 2509 CD2 TYR C 80 18.184 -26.083 0.795 1.00 0.00 C +ATOM 2510 HD2 TYR C 80 17.481 -26.533 1.647 1.00 0.00 H +ATOM 2511 CE1 TYR C 80 20.491 -26.526 -0.761 1.00 0.00 C +ATOM 2512 HE1 TYR C 80 21.399 -26.947 -1.407 1.00 0.00 H +ATOM 2513 CE2 TYR C 80 18.169 -27.006 -0.238 1.00 0.00 C +ATOM 2514 HE2 TYR C 80 17.369 -27.888 -0.204 1.00 0.00 H +ATOM 2515 CZ TYR C 80 19.318 -27.246 -0.987 1.00 0.00 C +ATOM 2516 OH TYR C 80 19.249 -28.162 -2.002 1.00 0.00 O +ATOM 2517 HH TYR C 80 19.317 -29.139 -2.666 1.00 0.00 H +ATOM 2518 N GLU C 81 16.997 -22.840 0.569 1.00 0.00 N +ATOM 2519 H GLU C 81 16.589 -22.582 1.647 1.00 0.00 H +ATOM 2520 CA GLU C 81 16.033 -22.827 -0.485 1.00 0.00 C +ATOM 2521 HA GLU C 81 16.030 -23.795 -1.185 1.00 0.00 H +ATOM 2522 C GLU C 81 16.163 -21.637 -1.442 1.00 0.00 C +ATOM 2523 O GLU C 81 15.778 -21.716 -2.604 1.00 0.00 O +ATOM 2524 CB GLU C 81 14.659 -22.832 0.111 1.00 0.00 C +ATOM 2525 HB2 GLU C 81 13.836 -22.570 -0.719 1.00 0.00 H +ATOM 2526 HB3 GLU C 81 14.395 -22.068 0.981 1.00 0.00 H +ATOM 2527 CG GLU C 81 14.413 -24.192 0.703 1.00 0.00 C +ATOM 2528 HG2 GLU C 81 14.124 -24.992 -0.143 1.00 0.00 H +ATOM 2529 HG3 GLU C 81 15.142 -24.794 1.436 1.00 0.00 H +ATOM 2530 CD GLU C 81 13.199 -24.340 1.552 1.00 0.00 C +ATOM 2531 OE1 GLU C 81 12.440 -23.278 1.642 1.00 0.00 O +ATOM 2532 OE2 GLU C 81 12.952 -25.391 2.099 1.00 0.00 O +ATOM 2533 N MET C 82 16.677 -20.529 -0.954 1.00 0.00 N +ATOM 2534 H MET C 82 16.768 -20.375 0.211 1.00 0.00 H +ATOM 2535 CA MET C 82 16.841 -19.364 -1.778 1.00 0.00 C +ATOM 2536 HA MET C 82 15.840 -19.257 -2.406 1.00 0.00 H +ATOM 2537 C MET C 82 18.005 -19.626 -2.674 1.00 0.00 C +ATOM 2538 O MET C 82 18.023 -19.251 -3.844 1.00 0.00 O +ATOM 2539 CB MET C 82 17.098 -18.138 -0.902 1.00 0.00 C +ATOM 2540 HB2 MET C 82 17.195 -17.125 -1.519 1.00 0.00 H +ATOM 2541 HB3 MET C 82 18.075 -18.268 -0.239 1.00 0.00 H +ATOM 2542 CG MET C 82 15.858 -17.767 -0.109 1.00 0.00 C +ATOM 2543 HG2 MET C 82 14.807 -17.715 -0.670 1.00 0.00 H +ATOM 2544 HG3 MET C 82 15.495 -18.271 0.903 1.00 0.00 H +ATOM 2545 SD MET C 82 15.941 -16.137 0.668 1.00 0.00 S +ATOM 2546 CE MET C 82 17.255 -16.438 1.877 1.00 0.00 C +ATOM 2547 HE1 MET C 82 17.113 -15.279 2.160 1.00 0.00 H +ATOM 2548 HE2 MET C 82 16.637 -16.985 2.742 1.00 0.00 H +ATOM 2549 HE3 MET C 82 18.310 -16.931 1.656 1.00 0.00 H +ATOM 2550 N TYR C 83 18.993 -20.306 -2.107 1.00 0.00 N +ATOM 2551 H TYR C 83 19.319 -20.280 -0.975 1.00 0.00 H +ATOM 2552 CA TYR C 83 20.182 -20.647 -2.873 1.00 0.00 C +ATOM 2553 HA TYR C 83 20.685 -19.723 -3.417 1.00 0.00 H +ATOM 2554 C TYR C 83 19.857 -21.584 -4.039 1.00 0.00 C +ATOM 2555 O TYR C 83 20.536 -21.591 -5.074 1.00 0.00 O +ATOM 2556 CB TYR C 83 21.285 -21.265 -2.020 1.00 0.00 C +ATOM 2557 HB2 TYR C 83 21.020 -22.341 -1.576 1.00 0.00 H +ATOM 2558 HB3 TYR C 83 21.601 -20.535 -1.136 1.00 0.00 H +ATOM 2559 CG TYR C 83 22.582 -21.537 -2.767 1.00 0.00 C +ATOM 2560 CD1 TYR C 83 23.407 -20.472 -3.117 1.00 0.00 C +ATOM 2561 HD1 TYR C 83 23.350 -19.349 -2.756 1.00 0.00 H +ATOM 2562 CD2 TYR C 83 22.996 -22.835 -3.078 1.00 0.00 C +ATOM 2563 HD2 TYR C 83 22.512 -23.905 -2.890 1.00 0.00 H +ATOM 2564 CE1 TYR C 83 24.616 -20.715 -3.765 1.00 0.00 C +ATOM 2565 HE1 TYR C 83 25.300 -20.041 -4.467 1.00 0.00 H +ATOM 2566 CE2 TYR C 83 24.200 -23.110 -3.754 1.00 0.00 C +ATOM 2567 HE2 TYR C 83 24.637 -24.193 -3.979 1.00 0.00 H +ATOM 2568 CZ TYR C 83 25.005 -22.024 -4.073 1.00 0.00 C +ATOM 2569 OH TYR C 83 26.188 -22.234 -4.737 1.00 0.00 O +ATOM 2570 HH TYR C 83 27.271 -22.428 -5.173 1.00 0.00 H +ATOM 2571 N GLU C 84 18.808 -22.379 -3.858 1.00 0.00 N +ATOM 2572 H GLU C 84 18.468 -22.753 -2.791 1.00 0.00 H +ATOM 2573 CA GLU C 84 18.378 -23.281 -4.890 1.00 0.00 C +ATOM 2574 HA GLU C 84 19.114 -24.102 -5.360 1.00 0.00 H +ATOM 2575 C GLU C 84 17.999 -22.433 -6.113 1.00 0.00 C +ATOM 2576 O GLU C 84 17.927 -22.950 -7.226 1.00 0.00 O +ATOM 2577 CB GLU C 84 17.095 -24.048 -4.453 1.00 0.00 C +ATOM 2578 HB2 GLU C 84 16.492 -23.033 -4.517 1.00 0.00 H +ATOM 2579 HB3 GLU C 84 16.618 -24.781 -5.268 1.00 0.00 H +ATOM 2580 CG GLU C 84 17.274 -25.298 -3.544 1.00 0.00 C +ATOM 2581 HG2 GLU C 84 17.410 -26.334 -4.122 1.00 0.00 H +ATOM 2582 HG3 GLU C 84 18.303 -25.042 -3.012 1.00 0.00 H +ATOM 2583 CD GLU C 84 15.974 -25.896 -2.932 1.00 0.00 C +ATOM 2584 OE1 GLU C 84 14.825 -25.457 -3.095 1.00 0.00 O +ATOM 2585 OE2 GLU C 84 16.228 -26.958 -2.213 1.00 0.00 O +ATOM 2586 N ALA C 85 17.720 -21.119 -5.913 1.00 0.00 N +ATOM 2587 H ALA C 85 17.583 -20.797 -4.794 1.00 0.00 H +ATOM 2588 CA ALA C 85 17.335 -20.252 -7.036 1.00 0.00 C +ATOM 2589 HA ALA C 85 17.005 -20.905 -7.983 1.00 0.00 H +ATOM 2590 C ALA C 85 18.514 -19.497 -7.698 1.00 0.00 C +ATOM 2591 O ALA C 85 18.313 -18.771 -8.668 1.00 0.00 O +ATOM 2592 CB ALA C 85 16.209 -19.300 -6.655 1.00 0.00 C +ATOM 2593 HB1 ALA C 85 16.016 -19.227 -5.488 1.00 0.00 H +ATOM 2594 HB2 ALA C 85 15.230 -19.681 -7.226 1.00 0.00 H +ATOM 2595 HB3 ALA C 85 16.397 -18.248 -7.171 1.00 0.00 H +ATOM 2596 N VAL C 86 19.748 -19.655 -7.169 1.00 0.00 N +ATOM 2597 H VAL C 86 19.796 -19.818 -6.003 1.00 0.00 H +ATOM 2598 CA VAL C 86 20.937 -18.993 -7.739 1.00 0.00 C +ATOM 2599 HA VAL C 86 20.665 -18.480 -8.774 1.00 0.00 H +ATOM 2600 C VAL C 86 21.838 -20.057 -8.293 1.00 0.00 C +ATOM 2601 O VAL C 86 22.428 -19.892 -9.361 1.00 0.00 O +ATOM 2602 CB VAL C 86 21.690 -18.032 -6.828 1.00 0.00 C +ATOM 2603 HB VAL C 86 22.247 -17.279 -7.570 1.00 0.00 H +ATOM 2604 CG1 VAL C 86 20.800 -17.379 -5.785 1.00 0.00 C +ATOM 2605 HG11 VAL C 86 20.991 -17.999 -4.788 1.00 0.00 H +ATOM 2606 HG12 VAL C 86 21.289 -16.303 -5.664 1.00 0.00 H +ATOM 2607 HG13 VAL C 86 19.626 -17.254 -5.962 1.00 0.00 H +ATOM 2608 CG2 VAL C 86 22.943 -18.665 -6.225 1.00 0.00 C +ATOM 2609 HG21 VAL C 86 23.618 -17.797 -5.751 1.00 0.00 H +ATOM 2610 HG22 VAL C 86 22.949 -19.511 -5.392 1.00 0.00 H +ATOM 2611 HG23 VAL C 86 23.757 -19.015 -7.039 1.00 0.00 H +ATOM 2612 N SER C 87 21.877 -21.210 -7.509 1.00 0.00 N +ATOM 2613 H SER C 87 22.089 -21.222 -6.346 1.00 0.00 H +ATOM 2614 CA SER C 87 22.599 -22.575 -7.664 1.00 0.00 C +ATOM 2615 HA SER C 87 22.889 -23.199 -6.688 1.00 0.00 H +ATOM 2616 C SER C 87 23.992 -22.624 -8.241 1.00 0.00 C +ATOM 2617 O SER C 87 24.941 -22.191 -7.555 1.00 0.00 O +ATOM 2618 CB SER C 87 21.793 -23.673 -8.398 1.00 0.00 C +ATOM 2619 HB2 SER C 87 20.990 -23.152 -9.117 1.00 0.00 H +ATOM 2620 HB3 SER C 87 22.272 -24.507 -9.108 1.00 0.00 H +ATOM 2621 OG SER C 87 21.274 -24.627 -7.497 1.00 0.00 O +ATOM 2622 HG SER C 87 21.320 -25.555 -6.764 1.00 0.00 H +ATOM 2623 OXT SER C 87 24.103 -23.134 -9.379 1.00 0.00 O +TER 2624 SER C 87 +ATOM 2625 N SER D 1 7.407 11.245 0.360 1.00 0.00 N +ATOM 2626 H SER D 1 6.430 11.660 -0.201 1.00 0.00 H +ATOM 2627 H2 SER D 1 7.480 10.132 -0.082 1.00 0.00 H +ATOM 2628 H3 SER D 1 8.264 11.847 -0.226 1.00 0.00 H +ATOM 2629 CA SER D 1 7.457 11.326 1.841 1.00 0.00 C +ATOM 2630 HA SER D 1 8.390 12.065 1.970 1.00 0.00 H +ATOM 2631 C SER D 1 8.083 10.146 2.672 1.00 0.00 C +ATOM 2632 O SER D 1 8.769 9.238 2.160 1.00 0.00 O +ATOM 2633 CB SER D 1 6.308 12.092 2.581 1.00 0.00 C +ATOM 2634 HB2 SER D 1 6.518 13.269 2.502 1.00 0.00 H +ATOM 2635 HB3 SER D 1 5.790 11.995 3.656 1.00 0.00 H +ATOM 2636 OG SER D 1 5.063 12.023 1.891 1.00 0.00 O +ATOM 2637 HG SER D 1 3.940 12.045 1.518 1.00 0.00 H +ATOM 2638 N THR D 2 7.845 10.203 3.980 1.00 0.00 N +ATOM 2639 H THR D 2 7.741 11.310 4.393 1.00 0.00 H +ATOM 2640 CA THR D 2 8.343 9.248 4.942 1.00 0.00 C +ATOM 2641 HA THR D 2 9.443 9.046 4.518 1.00 0.00 H +ATOM 2642 C THR D 2 7.922 7.711 4.758 1.00 0.00 C +ATOM 2643 O THR D 2 8.816 6.835 4.882 1.00 0.00 O +ATOM 2644 CB THR D 2 8.560 9.873 6.346 1.00 0.00 C +ATOM 2645 HB THR D 2 8.056 9.228 7.218 1.00 0.00 H +ATOM 2646 OG1 THR D 2 7.744 11.031 6.497 1.00 0.00 O +ATOM 2647 HG1 THR D 2 7.278 12.013 6.969 1.00 0.00 H +ATOM 2648 CG2 THR D 2 10.045 10.226 6.547 1.00 0.00 C +ATOM 2649 HG21 THR D 2 10.562 9.716 7.495 1.00 0.00 H +ATOM 2650 HG22 THR D 2 10.886 10.271 5.696 1.00 0.00 H +ATOM 2651 HG23 THR D 2 10.087 11.368 6.916 1.00 0.00 H +ATOM 2652 N LYS D 3 6.510 7.435 4.461 1.00 0.00 N +ATOM 2653 H LYS D 3 5.755 8.313 4.739 1.00 0.00 H +ATOM 2654 CA LYS D 3 5.756 6.079 4.155 1.00 0.00 C +ATOM 2655 HA LYS D 3 5.950 5.701 5.266 1.00 0.00 H +ATOM 2656 C LYS D 3 6.499 5.131 3.246 1.00 0.00 C +ATOM 2657 O LYS D 3 6.791 4.013 3.640 1.00 0.00 O +ATOM 2658 CB LYS D 3 4.241 6.057 3.846 1.00 0.00 C +ATOM 2659 HB2 LYS D 3 3.502 6.979 4.025 1.00 0.00 H +ATOM 2660 HB3 LYS D 3 4.398 6.124 2.664 1.00 0.00 H +ATOM 2661 CG LYS D 3 3.505 5.079 4.752 1.00 0.00 C +ATOM 2662 HG2 LYS D 3 3.885 4.393 3.848 1.00 0.00 H +ATOM 2663 HG3 LYS D 3 2.951 4.119 5.186 1.00 0.00 H +ATOM 2664 CD LYS D 3 3.359 5.562 6.176 1.00 0.00 C +ATOM 2665 HD2 LYS D 3 2.919 6.656 5.967 1.00 0.00 H +ATOM 2666 HD3 LYS D 3 4.097 5.893 7.058 1.00 0.00 H +ATOM 2667 CE LYS D 3 2.387 4.683 6.917 1.00 0.00 C +ATOM 2668 HE2 LYS D 3 1.663 3.820 6.527 1.00 0.00 H +ATOM 2669 HE3 LYS D 3 1.628 5.575 7.196 1.00 0.00 H +ATOM 2670 NZ LYS D 3 2.924 4.133 8.169 1.00 0.00 N +ATOM 2671 HZ1 LYS D 3 2.195 3.278 8.571 1.00 0.00 H +ATOM 2672 HZ2 LYS D 3 2.931 4.902 9.093 1.00 0.00 H +ATOM 2673 HZ3 LYS D 3 4.023 3.826 7.833 1.00 0.00 H +ATOM 2674 N LYS D 4 6.839 5.599 2.038 1.00 0.00 N +ATOM 2675 H LYS D 4 6.751 6.738 1.700 1.00 0.00 H +ATOM 2676 CA LYS D 4 7.588 4.804 1.065 1.00 0.00 C +ATOM 2677 HA LYS D 4 7.985 3.828 1.615 1.00 0.00 H +ATOM 2678 C LYS D 4 8.957 5.483 0.635 1.00 0.00 C +ATOM 2679 O LYS D 4 9.037 6.699 0.473 1.00 0.00 O +ATOM 2680 CB LYS D 4 6.725 4.450 -0.152 1.00 0.00 C +ATOM 2681 HB2 LYS D 4 7.477 4.060 -1.004 1.00 0.00 H +ATOM 2682 HB3 LYS D 4 6.365 5.500 -0.596 1.00 0.00 H +ATOM 2683 CG LYS D 4 5.502 3.583 0.144 1.00 0.00 C +ATOM 2684 HG2 LYS D 4 4.936 4.143 1.028 1.00 0.00 H +ATOM 2685 HG3 LYS D 4 6.124 2.662 0.582 1.00 0.00 H +ATOM 2686 CD LYS D 4 4.671 3.314 -1.108 1.00 0.00 C +ATOM 2687 HD2 LYS D 4 3.891 4.131 -0.691 1.00 0.00 H +ATOM 2688 HD3 LYS D 4 4.456 3.832 -2.175 1.00 0.00 H +ATOM 2689 CE LYS D 4 5.155 2.111 -1.902 1.00 0.00 C +ATOM 2690 HE2 LYS D 4 4.744 1.920 -3.016 1.00 0.00 H +ATOM 2691 HE3 LYS D 4 6.311 2.343 -2.087 1.00 0.00 H +ATOM 2692 NZ LYS D 4 4.904 0.837 -1.222 1.00 0.00 N +ATOM 2693 HZ1 LYS D 4 4.903 1.079 -0.084 1.00 0.00 H +ATOM 2694 HZ2 LYS D 4 5.876 0.149 -1.267 1.00 0.00 H +ATOM 2695 HZ3 LYS D 4 4.036 0.241 -1.793 1.00 0.00 H +ATOM 2696 N LYS D 5 10.008 4.668 0.446 1.00 0.00 N +ATOM 2697 H LYS D 5 9.857 3.487 0.393 1.00 0.00 H +ATOM 2698 CA LYS D 5 11.342 5.087 0.035 1.00 0.00 C +ATOM 2699 HA LYS D 5 11.135 6.273 -0.138 1.00 0.00 H +ATOM 2700 C LYS D 5 11.559 4.725 -1.489 1.00 0.00 C +ATOM 2701 O LYS D 5 11.221 3.626 -1.907 1.00 0.00 O +ATOM 2702 CB LYS D 5 12.291 4.312 0.920 1.00 0.00 C +ATOM 2703 HB2 LYS D 5 12.089 4.408 2.096 1.00 0.00 H +ATOM 2704 HB3 LYS D 5 12.059 3.130 0.878 1.00 0.00 H +ATOM 2705 CG LYS D 5 13.675 4.257 0.333 1.00 0.00 C +ATOM 2706 HG2 LYS D 5 13.970 3.468 -0.516 1.00 0.00 H +ATOM 2707 HG3 LYS D 5 14.055 5.359 0.103 1.00 0.00 H +ATOM 2708 CD LYS D 5 14.782 3.879 1.315 1.00 0.00 C +ATOM 2709 HD2 LYS D 5 14.547 2.778 1.737 1.00 0.00 H +ATOM 2710 HD3 LYS D 5 15.870 3.724 0.839 1.00 0.00 H +ATOM 2711 CE LYS D 5 14.930 4.796 2.530 1.00 0.00 C +ATOM 2712 HE2 LYS D 5 15.830 5.510 2.172 1.00 0.00 H +ATOM 2713 HE3 LYS D 5 15.500 4.226 3.416 1.00 0.00 H +ATOM 2714 NZ LYS D 5 13.723 5.561 2.909 1.00 0.00 N +ATOM 2715 HZ1 LYS D 5 13.528 6.522 2.215 1.00 0.00 H +ATOM 2716 HZ2 LYS D 5 12.728 5.466 3.550 1.00 0.00 H +ATOM 2717 HZ3 LYS D 5 14.378 6.213 3.690 1.00 0.00 H +ATOM 2718 N PRO D 6 12.088 5.620 -2.323 1.00 0.00 N +ATOM 2719 CA PRO D 6 12.294 5.299 -3.735 1.00 0.00 C +ATOM 2720 HA PRO D 6 11.219 5.005 -4.162 1.00 0.00 H +ATOM 2721 C PRO D 6 13.391 4.249 -3.883 1.00 0.00 C +ATOM 2722 O PRO D 6 14.245 4.119 -3.009 1.00 0.00 O +ATOM 2723 CB PRO D 6 12.772 6.590 -4.386 1.00 0.00 C +ATOM 2724 HB2 PRO D 6 11.894 7.137 -4.992 1.00 0.00 H +ATOM 2725 HB3 PRO D 6 13.631 6.491 -5.223 1.00 0.00 H +ATOM 2726 CG PRO D 6 13.280 7.445 -3.245 1.00 0.00 C +ATOM 2727 HG2 PRO D 6 13.123 8.467 -3.851 1.00 0.00 H +ATOM 2728 HG3 PRO D 6 14.398 7.616 -2.852 1.00 0.00 H +ATOM 2729 CD PRO D 6 12.549 6.983 -2.010 1.00 0.00 C +ATOM 2730 HD2 PRO D 6 11.609 7.731 -2.019 1.00 0.00 H +ATOM 2731 HD3 PRO D 6 13.140 7.441 -1.079 1.00 0.00 H +ATOM 2732 N LEU D 7 13.368 3.488 -4.991 1.00 0.00 N +ATOM 2733 H LEU D 7 12.835 4.046 -5.899 1.00 0.00 H +ATOM 2734 CA LEU D 7 14.378 2.436 -5.251 1.00 0.00 C +ATOM 2735 HA LEU D 7 14.558 1.995 -4.159 1.00 0.00 H +ATOM 2736 C LEU D 7 15.699 3.028 -5.793 1.00 0.00 C +ATOM 2737 O LEU D 7 15.687 4.067 -6.440 1.00 0.00 O +ATOM 2738 CB LEU D 7 13.895 1.413 -6.325 1.00 0.00 C +ATOM 2739 HB2 LEU D 7 13.298 2.094 -7.108 1.00 0.00 H +ATOM 2740 HB3 LEU D 7 14.895 1.176 -6.918 1.00 0.00 H +ATOM 2741 CG LEU D 7 12.928 0.304 -5.895 1.00 0.00 C +ATOM 2742 HG LEU D 7 13.443 -0.317 -5.018 1.00 0.00 H +ATOM 2743 CD1 LEU D 7 11.704 0.883 -5.193 1.00 0.00 C +ATOM 2744 HD11 LEU D 7 11.907 1.416 -4.138 1.00 0.00 H +ATOM 2745 HD12 LEU D 7 11.069 1.739 -5.738 1.00 0.00 H +ATOM 2746 HD13 LEU D 7 10.949 0.063 -4.765 1.00 0.00 H +ATOM 2747 CD2 LEU D 7 12.500 -0.494 -7.128 1.00 0.00 C +ATOM 2748 HD21 LEU D 7 12.944 -0.324 -8.217 1.00 0.00 H +ATOM 2749 HD22 LEU D 7 12.671 -1.676 -7.044 1.00 0.00 H +ATOM 2750 HD23 LEU D 7 11.313 -0.424 -7.264 1.00 0.00 H +ATOM 2751 N THR D 8 16.835 2.353 -5.559 1.00 0.00 N +ATOM 2752 H THR D 8 16.876 1.920 -4.460 1.00 0.00 H +ATOM 2753 CA THR D 8 18.119 2.829 -6.064 1.00 0.00 C +ATOM 2754 HA THR D 8 18.180 3.979 -5.741 1.00 0.00 H +ATOM 2755 C THR D 8 18.150 2.623 -7.525 1.00 0.00 C +ATOM 2756 O THR D 8 17.240 2.037 -8.092 1.00 0.00 O +ATOM 2757 CB THR D 8 19.278 2.047 -5.452 1.00 0.00 C +ATOM 2758 HB THR D 8 20.381 2.480 -5.631 1.00 0.00 H +ATOM 2759 OG1 THR D 8 19.241 0.694 -5.887 1.00 0.00 O +ATOM 2760 HG1 THR D 8 20.166 0.055 -5.493 1.00 0.00 H +ATOM 2761 CG2 THR D 8 19.182 2.114 -3.937 1.00 0.00 C +ATOM 2762 HG21 THR D 8 19.042 1.116 -3.284 1.00 0.00 H +ATOM 2763 HG22 THR D 8 18.511 2.943 -3.398 1.00 0.00 H +ATOM 2764 HG23 THR D 8 20.295 2.382 -3.585 1.00 0.00 H +ATOM 2765 N GLN D 9 19.173 3.080 -8.144 1.00 0.00 N +ATOM 2766 H GLN D 9 19.564 4.052 -7.574 1.00 0.00 H +ATOM 2767 CA GLN D 9 19.230 2.887 -9.539 1.00 0.00 C +ATOM 2768 HA GLN D 9 18.382 3.601 -9.981 1.00 0.00 H +ATOM 2769 C GLN D 9 19.386 1.445 -9.823 1.00 0.00 C +ATOM 2770 O GLN D 9 18.895 0.914 -10.823 1.00 0.00 O +ATOM 2771 CB GLN D 9 20.455 3.584 -10.037 1.00 0.00 C +ATOM 2772 HB2 GLN D 9 20.750 4.529 -9.383 1.00 0.00 H +ATOM 2773 HB3 GLN D 9 21.511 3.023 -10.003 1.00 0.00 H +ATOM 2774 CG GLN D 9 20.517 3.633 -11.538 1.00 0.00 C +ATOM 2775 HG2 GLN D 9 20.781 2.616 -12.097 1.00 0.00 H +ATOM 2776 HG3 GLN D 9 19.588 4.198 -12.040 1.00 0.00 H +ATOM 2777 CD GLN D 9 21.639 4.523 -11.948 1.00 0.00 C +ATOM 2778 OE1 GLN D 9 22.335 5.107 -11.097 1.00 0.00 O +ATOM 2779 NE2 GLN D 9 21.835 4.647 -13.253 1.00 0.00 N +ATOM 2780 HE21 GLN D 9 22.204 3.946 -14.141 1.00 0.00 H +ATOM 2781 HE22 GLN D 9 21.974 5.765 -13.644 1.00 0.00 H +ATOM 2782 N GLU D 10 20.105 0.792 -8.937 1.00 0.00 N +ATOM 2783 H GLU D 10 21.007 1.272 -8.327 1.00 0.00 H +ATOM 2784 CA GLU D 10 20.310 -0.619 -9.156 1.00 0.00 C +ATOM 2785 HA GLU D 10 20.588 -0.706 -10.315 1.00 0.00 H +ATOM 2786 C GLU D 10 19.059 -1.481 -9.000 1.00 0.00 C +ATOM 2787 O GLU D 10 18.827 -2.416 -9.768 1.00 0.00 O +ATOM 2788 CB GLU D 10 21.604 -1.195 -8.626 1.00 0.00 C +ATOM 2789 HB2 GLU D 10 22.277 -0.581 -7.846 1.00 0.00 H +ATOM 2790 HB3 GLU D 10 22.412 -1.293 -9.512 1.00 0.00 H +ATOM 2791 CG GLU D 10 21.435 -2.503 -7.881 1.00 0.00 C +ATOM 2792 HG2 GLU D 10 21.068 -3.484 -8.456 1.00 0.00 H +ATOM 2793 HG3 GLU D 10 20.890 -2.375 -6.827 1.00 0.00 H +ATOM 2794 CD GLU D 10 22.778 -3.002 -7.462 1.00 0.00 C +ATOM 2795 OE1 GLU D 10 23.528 -3.367 -8.486 1.00 0.00 O +ATOM 2796 OE2 GLU D 10 23.131 -3.054 -6.289 1.00 0.00 O +ATOM 2797 N GLN D 11 18.239 -1.133 -8.025 1.00 0.00 N +ATOM 2798 H GLN D 11 18.373 -0.105 -7.467 1.00 0.00 H +ATOM 2799 CA GLN D 11 16.999 -1.833 -7.807 1.00 0.00 C +ATOM 2800 HA GLN D 11 17.160 -3.007 -7.642 1.00 0.00 H +ATOM 2801 C GLN D 11 16.092 -1.656 -9.031 1.00 0.00 C +ATOM 2802 O GLN D 11 15.322 -2.548 -9.386 1.00 0.00 O +ATOM 2803 CB GLN D 11 16.346 -1.306 -6.571 1.00 0.00 C +ATOM 2804 HB2 GLN D 11 15.820 -0.474 -7.223 1.00 0.00 H +ATOM 2805 HB3 GLN D 11 15.452 -1.852 -5.996 1.00 0.00 H +ATOM 2806 CG GLN D 11 17.167 -1.759 -5.393 1.00 0.00 C +ATOM 2807 HG2 GLN D 11 17.185 -2.957 -5.299 1.00 0.00 H +ATOM 2808 HG3 GLN D 11 18.329 -1.591 -5.175 1.00 0.00 H +ATOM 2809 CD GLN D 11 16.662 -1.165 -4.124 1.00 0.00 C +ATOM 2810 OE1 GLN D 11 16.325 0.027 -4.071 1.00 0.00 O +ATOM 2811 NE2 GLN D 11 16.601 -1.988 -3.082 1.00 0.00 N +ATOM 2812 HE21 GLN D 11 17.289 -1.631 -2.175 1.00 0.00 H +ATOM 2813 HE22 GLN D 11 16.257 -3.036 -2.633 1.00 0.00 H +ATOM 2814 N LEU D 12 16.214 -0.481 -9.695 1.00 0.00 N +ATOM 2815 H LEU D 12 16.912 0.445 -9.476 1.00 0.00 H +ATOM 2816 CA LEU D 12 15.423 -0.155 -10.897 1.00 0.00 C +ATOM 2817 HA LEU D 12 14.290 -0.513 -10.788 1.00 0.00 H +ATOM 2818 C LEU D 12 15.814 -0.964 -12.105 1.00 0.00 C +ATOM 2819 O LEU D 12 14.969 -1.372 -12.892 1.00 0.00 O +ATOM 2820 CB LEU D 12 15.375 1.347 -11.257 1.00 0.00 C +ATOM 2821 HB2 LEU D 12 16.457 1.807 -11.478 1.00 0.00 H +ATOM 2822 HB3 LEU D 12 14.963 1.527 -12.371 1.00 0.00 H +ATOM 2823 CG LEU D 12 14.535 2.184 -10.295 1.00 0.00 C +ATOM 2824 HG LEU D 12 14.648 1.954 -9.139 1.00 0.00 H +ATOM 2825 CD1 LEU D 12 14.920 3.658 -10.403 1.00 0.00 C +ATOM 2826 HD11 LEU D 12 15.368 4.238 -9.455 1.00 0.00 H +ATOM 2827 HD12 LEU D 12 15.684 3.959 -11.277 1.00 0.00 H +ATOM 2828 HD13 LEU D 12 14.010 4.407 -10.624 1.00 0.00 H +ATOM 2829 CD2 LEU D 12 13.066 2.021 -10.633 1.00 0.00 C +ATOM 2830 HD21 LEU D 12 12.496 0.999 -10.419 1.00 0.00 H +ATOM 2831 HD22 LEU D 12 12.783 2.257 -11.779 1.00 0.00 H +ATOM 2832 HD23 LEU D 12 12.367 2.869 -10.153 1.00 0.00 H +ATOM 2833 N GLU D 13 17.074 -1.198 -12.271 1.00 0.00 N +ATOM 2834 H GLU D 13 17.966 -0.573 -11.816 1.00 0.00 H +ATOM 2835 CA GLU D 13 17.464 -1.974 -13.394 1.00 0.00 C +ATOM 2836 HA GLU D 13 17.031 -1.554 -14.426 1.00 0.00 H +ATOM 2837 C GLU D 13 17.053 -3.416 -13.196 1.00 0.00 C +ATOM 2838 O GLU D 13 16.658 -4.099 -14.142 1.00 0.00 O +ATOM 2839 CB GLU D 13 18.944 -1.923 -13.511 1.00 0.00 C +ATOM 2840 HB2 GLU D 13 19.851 -1.666 -12.773 1.00 0.00 H +ATOM 2841 HB3 GLU D 13 19.153 -3.069 -13.723 1.00 0.00 H +ATOM 2842 CG GLU D 13 19.367 -0.767 -14.375 1.00 0.00 C +ATOM 2843 HG2 GLU D 13 19.053 0.346 -14.122 1.00 0.00 H +ATOM 2844 HG3 GLU D 13 19.082 -0.758 -15.539 1.00 0.00 H +ATOM 2845 CD GLU D 13 20.843 -0.675 -14.416 1.00 0.00 C +ATOM 2846 OE1 GLU D 13 21.375 -1.543 -15.239 1.00 0.00 O +ATOM 2847 OE2 GLU D 13 21.483 0.112 -13.747 1.00 0.00 O +ATOM 2848 N ASP D 14 17.152 -3.887 -11.930 1.00 0.00 N +ATOM 2849 H ASP D 14 17.601 -3.294 -11.017 1.00 0.00 H +ATOM 2850 CA ASP D 14 16.777 -5.264 -11.532 1.00 0.00 C +ATOM 2851 HA ASP D 14 17.464 -6.022 -12.130 1.00 0.00 H +ATOM 2852 C ASP D 14 15.288 -5.528 -11.919 1.00 0.00 C +ATOM 2853 O ASP D 14 14.934 -6.549 -12.515 1.00 0.00 O +ATOM 2854 CB ASP D 14 16.947 -5.468 -10.001 1.00 0.00 C +ATOM 2855 HB2 ASP D 14 16.461 -4.703 -9.235 1.00 0.00 H +ATOM 2856 HB3 ASP D 14 16.353 -6.472 -9.739 1.00 0.00 H +ATOM 2857 CG ASP D 14 18.356 -5.723 -9.525 1.00 0.00 C +ATOM 2858 OD1 ASP D 14 19.316 -5.848 -10.266 1.00 0.00 O +ATOM 2859 OD2 ASP D 14 18.436 -5.839 -8.222 1.00 0.00 O +ATOM 2860 N ALA D 15 14.420 -4.563 -11.577 1.00 0.00 N +ATOM 2861 H ALA D 15 14.775 -3.539 -11.115 1.00 0.00 H +ATOM 2862 CA ALA D 15 12.986 -4.620 -11.883 1.00 0.00 C +ATOM 2863 HA ALA D 15 12.592 -5.589 -11.316 1.00 0.00 H +ATOM 2864 C ALA D 15 12.708 -4.639 -13.424 1.00 0.00 C +ATOM 2865 O ALA D 15 11.800 -5.331 -13.879 1.00 0.00 O +ATOM 2866 CB ALA D 15 12.255 -3.462 -11.219 1.00 0.00 C +ATOM 2867 HB1 ALA D 15 11.508 -2.997 -12.034 1.00 0.00 H +ATOM 2868 HB2 ALA D 15 12.754 -2.469 -10.790 1.00 0.00 H +ATOM 2869 HB3 ALA D 15 11.750 -3.900 -10.228 1.00 0.00 H +ATOM 2870 N ARG D 16 13.491 -3.866 -14.219 1.00 0.00 N +ATOM 2871 H ARG D 16 13.892 -2.902 -13.671 1.00 0.00 H +ATOM 2872 CA ARG D 16 13.346 -3.806 -15.668 1.00 0.00 C +ATOM 2873 HA ARG D 16 12.189 -3.606 -15.876 1.00 0.00 H +ATOM 2874 C ARG D 16 13.755 -5.122 -16.212 1.00 0.00 C +ATOM 2875 O ARG D 16 13.089 -5.672 -17.086 1.00 0.00 O +ATOM 2876 CB ARG D 16 14.222 -2.749 -16.250 1.00 0.00 C +ATOM 2877 HB2 ARG D 16 15.131 -3.118 -16.935 1.00 0.00 H +ATOM 2878 HB3 ARG D 16 14.770 -1.927 -15.580 1.00 0.00 H +ATOM 2879 CG ARG D 16 13.422 -1.796 -17.110 1.00 0.00 C +ATOM 2880 HG2 ARG D 16 13.810 -0.664 -16.990 1.00 0.00 H +ATOM 2881 HG3 ARG D 16 12.276 -1.605 -16.826 1.00 0.00 H +ATOM 2882 CD ARG D 16 13.521 -2.077 -18.638 1.00 0.00 C +ATOM 2883 HD2 ARG D 16 13.905 -3.139 -19.022 1.00 0.00 H +ATOM 2884 HD3 ARG D 16 12.450 -1.858 -19.128 1.00 0.00 H +ATOM 2885 NE ARG D 16 14.497 -1.185 -19.329 1.00 0.00 N +ATOM 2886 HE ARG D 16 15.344 -0.651 -18.689 1.00 0.00 H +ATOM 2887 CZ ARG D 16 14.734 -0.888 -20.655 1.00 0.00 C +ATOM 2888 NH1 ARG D 16 14.072 -1.403 -21.711 1.00 0.00 N +ATOM 2889 HH11 ARG D 16 13.762 -0.647 -22.577 1.00 0.00 H +ATOM 2890 HH12 ARG D 16 13.736 -2.479 -22.094 1.00 0.00 H +ATOM 2891 NH2 ARG D 16 15.718 -0.023 -20.888 1.00 0.00 N +ATOM 2892 HH21 ARG D 16 16.073 0.946 -20.296 1.00 0.00 H +ATOM 2893 HH22 ARG D 16 16.424 -0.042 -21.849 1.00 0.00 H +ATOM 2894 N ARG D 17 14.867 -5.670 -15.656 1.00 0.00 N +ATOM 2895 H ARG D 17 15.699 -4.888 -15.390 1.00 0.00 H +ATOM 2896 CA ARG D 17 15.327 -7.006 -16.091 1.00 0.00 C +ATOM 2897 HA ARG D 17 15.388 -6.971 -17.288 1.00 0.00 H +ATOM 2898 C ARG D 17 14.233 -8.067 -15.825 1.00 0.00 C +ATOM 2899 O ARG D 17 13.871 -8.847 -16.706 1.00 0.00 O +ATOM 2900 CB ARG D 17 16.680 -7.467 -15.533 1.00 0.00 C +ATOM 2901 HB2 ARG D 17 16.693 -7.294 -14.362 1.00 0.00 H +ATOM 2902 HB3 ARG D 17 16.833 -8.546 -16.033 1.00 0.00 H +ATOM 2903 CG ARG D 17 17.825 -6.732 -16.211 1.00 0.00 C +ATOM 2904 HG2 ARG D 17 17.779 -6.872 -17.399 1.00 0.00 H +ATOM 2905 HG3 ARG D 17 17.942 -5.540 -16.149 1.00 0.00 H +ATOM 2906 CD ARG D 17 19.211 -7.123 -15.709 1.00 0.00 C +ATOM 2907 HD2 ARG D 17 19.854 -6.802 -16.668 1.00 0.00 H +ATOM 2908 HD3 ARG D 17 19.595 -8.254 -15.597 1.00 0.00 H +ATOM 2909 NE ARG D 17 19.391 -6.680 -14.337 1.00 0.00 N +ATOM 2910 HE ARG D 17 19.097 -7.297 -13.387 1.00 0.00 H +ATOM 2911 CZ ARG D 17 20.188 -5.686 -13.966 1.00 0.00 C +ATOM 2912 NH1 ARG D 17 20.892 -5.047 -14.894 1.00 0.00 N +ATOM 2913 HH11 ARG D 17 22.085 -5.101 -14.917 1.00 0.00 H +ATOM 2914 HH12 ARG D 17 20.686 -4.420 -15.886 1.00 0.00 H +ATOM 2915 NH2 ARG D 17 20.316 -5.317 -12.693 1.00 0.00 N +ATOM 2916 HH21 ARG D 17 20.879 -4.291 -12.458 1.00 0.00 H +ATOM 2917 HH22 ARG D 17 21.036 -5.998 -12.029 1.00 0.00 H +ATOM 2918 N LEU D 18 13.704 -8.076 -14.605 1.00 0.00 N +ATOM 2919 H LEU D 18 13.803 -7.028 -14.074 1.00 0.00 H +ATOM 2920 CA LEU D 18 12.666 -9.013 -14.198 1.00 0.00 C +ATOM 2921 HA LEU D 18 13.125 -10.094 -14.401 1.00 0.00 H +ATOM 2922 C LEU D 18 11.423 -8.956 -15.085 1.00 0.00 C +ATOM 2923 O LEU D 18 10.943 -9.970 -15.564 1.00 0.00 O +ATOM 2924 CB LEU D 18 12.324 -8.772 -12.715 1.00 0.00 C +ATOM 2925 HB2 LEU D 18 12.044 -7.618 -12.539 1.00 0.00 H +ATOM 2926 HB3 LEU D 18 13.211 -8.997 -11.957 1.00 0.00 H +ATOM 2927 CG LEU D 18 11.121 -9.522 -12.146 1.00 0.00 C +ATOM 2928 HG LEU D 18 10.152 -9.444 -12.840 1.00 0.00 H +ATOM 2929 CD1 LEU D 18 11.411 -11.020 -12.059 1.00 0.00 C +ATOM 2930 HD11 LEU D 18 10.414 -11.576 -11.709 1.00 0.00 H +ATOM 2931 HD12 LEU D 18 12.291 -11.348 -11.332 1.00 0.00 H +ATOM 2932 HD13 LEU D 18 11.718 -11.554 -13.085 1.00 0.00 H +ATOM 2933 CD2 LEU D 18 10.814 -8.973 -10.754 1.00 0.00 C +ATOM 2934 HD21 LEU D 18 9.935 -9.566 -10.213 1.00 0.00 H +ATOM 2935 HD22 LEU D 18 10.527 -7.816 -10.750 1.00 0.00 H +ATOM 2936 HD23 LEU D 18 11.757 -8.944 -10.033 1.00 0.00 H +ATOM 2937 N LYS D 19 10.893 -7.770 -15.301 1.00 0.00 N +ATOM 2938 H LYS D 19 11.147 -6.868 -14.597 1.00 0.00 H +ATOM 2939 CA LYS D 19 9.707 -7.588 -16.139 1.00 0.00 C +ATOM 2940 HA LYS D 19 8.832 -8.220 -15.637 1.00 0.00 H +ATOM 2941 C LYS D 19 9.921 -8.043 -17.606 1.00 0.00 C +ATOM 2942 O LYS D 19 8.995 -8.521 -18.260 1.00 0.00 O +ATOM 2943 CB LYS D 19 9.344 -6.138 -16.134 1.00 0.00 C +ATOM 2944 HB2 LYS D 19 9.433 -5.617 -15.058 1.00 0.00 H +ATOM 2945 HB3 LYS D 19 10.060 -5.541 -16.889 1.00 0.00 H +ATOM 2946 CG LYS D 19 7.967 -5.881 -16.650 1.00 0.00 C +ATOM 2947 HG2 LYS D 19 7.046 -6.405 -16.106 1.00 0.00 H +ATOM 2948 HG3 LYS D 19 7.786 -6.294 -17.757 1.00 0.00 H +ATOM 2949 CD LYS D 19 7.695 -4.411 -16.705 1.00 0.00 C +ATOM 2950 HD2 LYS D 19 8.596 -3.835 -17.265 1.00 0.00 H +ATOM 2951 HD3 LYS D 19 7.548 -3.884 -15.651 1.00 0.00 H +ATOM 2952 CE LYS D 19 6.490 -4.086 -17.531 1.00 0.00 C +ATOM 2953 HE2 LYS D 19 5.475 -4.710 -17.534 1.00 0.00 H +ATOM 2954 HE3 LYS D 19 6.932 -4.152 -18.645 1.00 0.00 H +ATOM 2955 NZ LYS D 19 6.097 -2.679 -17.417 1.00 0.00 N +ATOM 2956 HZ1 LYS D 19 6.510 -2.354 -18.499 1.00 0.00 H +ATOM 2957 HZ2 LYS D 19 6.890 -2.060 -16.770 1.00 0.00 H +ATOM 2958 HZ3 LYS D 19 5.059 -2.109 -17.406 1.00 0.00 H +ATOM 2959 N ALA D 20 11.151 -7.886 -18.139 1.00 0.00 N +ATOM 2960 H ALA D 20 11.899 -7.113 -17.659 1.00 0.00 H +ATOM 2961 CA ALA D 20 11.449 -8.299 -19.524 1.00 0.00 C +ATOM 2962 HA ALA D 20 10.686 -7.790 -20.288 1.00 0.00 H +ATOM 2963 C ALA D 20 11.443 -9.827 -19.673 1.00 0.00 C +ATOM 2964 O ALA D 20 11.034 -10.354 -20.714 1.00 0.00 O +ATOM 2965 CB ALA D 20 12.787 -7.745 -19.987 1.00 0.00 C +ATOM 2966 HB1 ALA D 20 13.720 -7.376 -19.348 1.00 0.00 H +ATOM 2967 HB2 ALA D 20 12.602 -6.730 -20.610 1.00 0.00 H +ATOM 2968 HB3 ALA D 20 13.338 -8.377 -20.842 1.00 0.00 H +ATOM 2969 N ILE D 21 11.913 -10.526 -18.620 1.00 0.00 N +ATOM 2970 H ILE D 21 12.596 -9.876 -17.910 1.00 0.00 H +ATOM 2971 CA ILE D 21 11.950 -11.959 -18.605 1.00 0.00 C +ATOM 2972 HA ILE D 21 12.457 -12.411 -19.586 1.00 0.00 H +ATOM 2973 C ILE D 21 10.530 -12.434 -18.576 1.00 0.00 C +ATOM 2974 O ILE D 21 10.159 -13.354 -19.293 1.00 0.00 O +ATOM 2975 CB ILE D 21 12.678 -12.452 -17.403 1.00 0.00 C +ATOM 2976 HB ILE D 21 12.493 -11.933 -16.349 1.00 0.00 H +ATOM 2977 CG1 ILE D 21 14.168 -12.395 -17.724 1.00 0.00 C +ATOM 2978 HG12 ILE D 21 14.594 -13.154 -18.571 1.00 0.00 H +ATOM 2979 HG13 ILE D 21 14.598 -11.362 -18.131 1.00 0.00 H +ATOM 2980 CG2 ILE D 21 12.244 -13.883 -17.134 1.00 0.00 C +ATOM 2981 HG21 ILE D 21 12.672 -14.344 -16.124 1.00 0.00 H +ATOM 2982 HG22 ILE D 21 12.685 -14.585 -18.001 1.00 0.00 H +ATOM 2983 HG23 ILE D 21 11.081 -14.124 -17.000 1.00 0.00 H +ATOM 2984 CD1 ILE D 21 15.086 -12.694 -16.545 1.00 0.00 C +ATOM 2985 HD11 ILE D 21 15.145 -11.644 -15.983 1.00 0.00 H +ATOM 2986 HD12 ILE D 21 16.175 -12.767 -17.033 1.00 0.00 H +ATOM 2987 HD13 ILE D 21 14.908 -13.586 -15.784 1.00 0.00 H +ATOM 2988 N TYR D 22 9.709 -11.761 -17.748 1.00 0.00 N +ATOM 2989 H TYR D 22 10.016 -10.810 -17.123 1.00 0.00 H +ATOM 2990 CA TYR D 22 8.283 -12.079 -17.620 1.00 0.00 C +ATOM 2991 HA TYR D 22 8.043 -13.241 -17.504 1.00 0.00 H +ATOM 2992 C TYR D 22 7.562 -11.858 -18.926 1.00 0.00 C +ATOM 2993 O TYR D 22 6.732 -12.652 -19.351 1.00 0.00 O +ATOM 2994 CB TYR D 22 7.593 -11.329 -16.463 1.00 0.00 C +ATOM 2995 HB2 TYR D 22 8.402 -11.827 -15.746 1.00 0.00 H +ATOM 2996 HB3 TYR D 22 7.354 -10.299 -15.921 1.00 0.00 H +ATOM 2997 CG TYR D 22 6.088 -11.379 -16.557 1.00 0.00 C +ATOM 2998 CD1 TYR D 22 5.379 -12.443 -16.013 1.00 0.00 C +ATOM 2999 HD1 TYR D 22 5.864 -13.067 -15.132 1.00 0.00 H +ATOM 3000 CD2 TYR D 22 5.398 -10.346 -17.207 1.00 0.00 C +ATOM 3001 HD2 TYR D 22 5.790 -9.234 -17.359 1.00 0.00 H +ATOM 3002 CE1 TYR D 22 3.993 -12.482 -16.110 1.00 0.00 C +ATOM 3003 HE1 TYR D 22 3.369 -13.149 -15.367 1.00 0.00 H +ATOM 3004 CE2 TYR D 22 4.011 -10.356 -17.303 1.00 0.00 C +ATOM 3005 HE2 TYR D 22 3.495 -9.429 -17.837 1.00 0.00 H +ATOM 3006 CZ TYR D 22 3.324 -11.436 -16.765 1.00 0.00 C +ATOM 3007 OH TYR D 22 1.959 -11.476 -16.847 1.00 0.00 O +ATOM 3008 HH TYR D 22 0.863 -11.066 -16.888 1.00 0.00 H +ATOM 3009 N GLU D 23 7.879 -10.796 -19.587 1.00 0.00 N +ATOM 3010 H GLU D 23 8.830 -10.111 -19.460 1.00 0.00 H +ATOM 3011 CA GLU D 23 7.225 -10.621 -20.836 1.00 0.00 C +ATOM 3012 HA GLU D 23 6.048 -10.578 -20.679 1.00 0.00 H +ATOM 3013 C GLU D 23 7.667 -11.740 -21.833 1.00 0.00 C +ATOM 3014 O GLU D 23 6.835 -12.340 -22.509 1.00 0.00 O +ATOM 3015 CB GLU D 23 7.569 -9.250 -21.471 1.00 0.00 C +ATOM 3016 HB2 GLU D 23 6.939 -9.114 -22.488 1.00 0.00 H +ATOM 3017 HB3 GLU D 23 8.662 -9.024 -21.884 1.00 0.00 H +ATOM 3018 CG GLU D 23 7.199 -7.989 -20.644 1.00 0.00 C +ATOM 3019 HG2 GLU D 23 7.588 -6.994 -21.186 1.00 0.00 H +ATOM 3020 HG3 GLU D 23 7.366 -7.907 -19.473 1.00 0.00 H +ATOM 3021 CD GLU D 23 5.719 -7.803 -20.556 1.00 0.00 C +ATOM 3022 OE1 GLU D 23 5.087 -8.619 -21.355 1.00 0.00 O +ATOM 3023 OE2 GLU D 23 5.167 -7.002 -19.820 1.00 0.00 O +ATOM 3024 N LYS D 24 8.982 -12.004 -21.946 1.00 0.00 N +ATOM 3025 H LYS D 24 9.749 -11.219 -21.541 1.00 0.00 H +ATOM 3026 CA LYS D 24 9.438 -13.017 -22.883 1.00 0.00 C +ATOM 3027 HA LYS D 24 9.076 -12.754 -23.998 1.00 0.00 H +ATOM 3028 C LYS D 24 8.857 -14.330 -22.625 1.00 0.00 C +ATOM 3029 O LYS D 24 8.579 -15.093 -23.553 1.00 0.00 O +ATOM 3030 CB LYS D 24 10.922 -13.245 -22.836 1.00 0.00 C +ATOM 3031 HB2 LYS D 24 11.265 -14.272 -23.368 1.00 0.00 H +ATOM 3032 HB3 LYS D 24 11.329 -13.464 -21.741 1.00 0.00 H +ATOM 3033 CG LYS D 24 11.717 -12.183 -23.548 1.00 0.00 C +ATOM 3034 HG2 LYS D 24 12.021 -12.654 -24.621 1.00 0.00 H +ATOM 3035 HG3 LYS D 24 11.200 -11.211 -24.020 1.00 0.00 H +ATOM 3036 CD LYS D 24 12.913 -11.780 -22.705 1.00 0.00 C +ATOM 3037 HD2 LYS D 24 12.584 -10.811 -22.098 1.00 0.00 H +ATOM 3038 HD3 LYS D 24 13.469 -12.778 -22.342 1.00 0.00 H +ATOM 3039 CE LYS D 24 14.070 -11.130 -23.435 1.00 0.00 C +ATOM 3040 HE2 LYS D 24 14.490 -11.798 -24.345 1.00 0.00 H +ATOM 3041 HE3 LYS D 24 13.782 -10.141 -24.047 1.00 0.00 H +ATOM 3042 NZ LYS D 24 15.161 -10.760 -22.503 1.00 0.00 N +ATOM 3043 HZ1 LYS D 24 16.084 -11.519 -22.636 1.00 0.00 H +ATOM 3044 HZ2 LYS D 24 15.151 -10.596 -21.320 1.00 0.00 H +ATOM 3045 HZ3 LYS D 24 15.686 -9.742 -22.869 1.00 0.00 H +ATOM 3046 N LYS D 25 8.676 -14.641 -21.369 1.00 0.00 N +ATOM 3047 H LYS D 25 8.523 -13.940 -20.432 1.00 0.00 H +ATOM 3048 CA LYS D 25 8.183 -15.942 -21.108 1.00 0.00 C +ATOM 3049 HA LYS D 25 8.267 -16.594 -22.104 1.00 0.00 H +ATOM 3050 C LYS D 25 6.797 -16.125 -20.663 1.00 0.00 C +ATOM 3051 O LYS D 25 6.430 -17.271 -20.472 1.00 0.00 O +ATOM 3052 CB LYS D 25 8.987 -16.631 -20.042 1.00 0.00 C +ATOM 3053 HB2 LYS D 25 8.798 -15.968 -19.064 1.00 0.00 H +ATOM 3054 HB3 LYS D 25 8.687 -17.767 -19.888 1.00 0.00 H +ATOM 3055 CG LYS D 25 10.465 -16.608 -20.333 1.00 0.00 C +ATOM 3056 HG2 LYS D 25 11.028 -15.582 -20.554 1.00 0.00 H +ATOM 3057 HG3 LYS D 25 10.710 -17.154 -21.374 1.00 0.00 H +ATOM 3058 CD LYS D 25 11.344 -17.221 -19.244 1.00 0.00 C +ATOM 3059 HD2 LYS D 25 12.443 -16.956 -19.646 1.00 0.00 H +ATOM 3060 HD3 LYS D 25 11.274 -16.809 -18.128 1.00 0.00 H +ATOM 3061 CE LYS D 25 11.261 -18.741 -19.158 1.00 0.00 C +ATOM 3062 HE2 LYS D 25 11.080 -19.313 -20.198 1.00 0.00 H +ATOM 3063 HE3 LYS D 25 10.529 -19.295 -18.401 1.00 0.00 H +ATOM 3064 NZ LYS D 25 12.520 -19.363 -18.708 1.00 0.00 N +ATOM 3065 HZ1 LYS D 25 13.082 -19.100 -17.690 1.00 0.00 H +ATOM 3066 HZ2 LYS D 25 12.450 -20.562 -18.703 1.00 0.00 H +ATOM 3067 HZ3 LYS D 25 13.404 -19.068 -19.469 1.00 0.00 H +ATOM 3068 N LYS D 26 6.000 -15.109 -20.418 1.00 0.00 N +ATOM 3069 H LYS D 26 6.138 -14.170 -21.125 1.00 0.00 H +ATOM 3070 CA LYS D 26 4.651 -15.411 -19.929 1.00 0.00 C +ATOM 3071 HA LYS D 26 4.951 -16.060 -18.980 1.00 0.00 H +ATOM 3072 C LYS D 26 3.816 -16.277 -20.834 1.00 0.00 C +ATOM 3073 O LYS D 26 2.901 -16.957 -20.349 1.00 0.00 O +ATOM 3074 CB LYS D 26 3.875 -14.195 -19.586 1.00 0.00 C +ATOM 3075 HB2 LYS D 26 4.522 -13.549 -18.826 1.00 0.00 H +ATOM 3076 HB3 LYS D 26 2.872 -14.374 -18.965 1.00 0.00 H +ATOM 3077 CG LYS D 26 3.491 -13.514 -20.869 1.00 0.00 C +ATOM 3078 HG2 LYS D 26 4.052 -13.605 -21.923 1.00 0.00 H +ATOM 3079 HG3 LYS D 26 2.433 -13.981 -21.186 1.00 0.00 H +ATOM 3080 CD LYS D 26 3.556 -12.017 -20.773 1.00 0.00 C +ATOM 3081 HD2 LYS D 26 3.728 -11.430 -19.751 1.00 0.00 H +ATOM 3082 HD3 LYS D 26 4.249 -11.558 -21.631 1.00 0.00 H +ATOM 3083 CE LYS D 26 2.221 -11.364 -21.129 1.00 0.00 C +ATOM 3084 HE2 LYS D 26 1.919 -10.246 -20.849 1.00 0.00 H +ATOM 3085 HE3 LYS D 26 2.213 -11.386 -22.330 1.00 0.00 H +ATOM 3086 NZ LYS D 26 1.059 -12.186 -20.486 1.00 0.00 N +ATOM 3087 HZ1 LYS D 26 0.490 -12.805 -21.345 1.00 0.00 H +ATOM 3088 HZ2 LYS D 26 0.104 -11.501 -20.237 1.00 0.00 H +ATOM 3089 HZ3 LYS D 26 1.167 -12.767 -19.457 1.00 0.00 H +ATOM 3090 N ASN D 27 4.114 -16.234 -22.164 1.00 0.00 N +ATOM 3091 H ASN D 27 4.880 -15.670 -22.880 1.00 0.00 H +ATOM 3092 CA ASN D 27 3.354 -17.045 -23.086 1.00 0.00 C +ATOM 3093 HA ASN D 27 2.213 -17.089 -22.721 1.00 0.00 H +ATOM 3094 C ASN D 27 3.679 -18.445 -22.983 1.00 0.00 C +ATOM 3095 O ASN D 27 2.775 -19.229 -22.780 1.00 0.00 O +ATOM 3096 CB ASN D 27 2.985 -16.570 -24.507 1.00 0.00 C +ATOM 3097 HB2 ASN D 27 3.932 -16.287 -25.181 1.00 0.00 H +ATOM 3098 HB3 ASN D 27 2.401 -17.337 -25.218 1.00 0.00 H +ATOM 3099 CG ASN D 27 2.183 -15.271 -24.507 1.00 0.00 C +ATOM 3100 OD1 ASN D 27 2.625 -14.259 -25.068 1.00 0.00 O +ATOM 3101 ND2 ASN D 27 1.016 -15.283 -23.858 1.00 0.00 N +ATOM 3102 HD21 ASN D 27 0.505 -14.232 -23.634 1.00 0.00 H +ATOM 3103 HD22 ASN D 27 0.073 -15.999 -24.010 1.00 0.00 H +ATOM 3104 N GLU D 28 4.960 -18.785 -23.089 1.00 0.00 N +ATOM 3105 H GLU D 28 5.624 -18.112 -23.812 1.00 0.00 H +ATOM 3106 CA GLU D 28 5.351 -20.169 -22.999 1.00 0.00 C +ATOM 3107 HA GLU D 28 4.636 -20.767 -23.754 1.00 0.00 H +ATOM 3108 C GLU D 28 5.085 -20.786 -21.671 1.00 0.00 C +ATOM 3109 O GLU D 28 4.913 -21.988 -21.599 1.00 0.00 O +ATOM 3110 CB GLU D 28 6.747 -20.455 -23.499 1.00 0.00 C +ATOM 3111 HB2 GLU D 28 6.901 -21.624 -23.714 1.00 0.00 H +ATOM 3112 HB3 GLU D 28 6.944 -20.039 -24.611 1.00 0.00 H +ATOM 3113 CG GLU D 28 7.779 -20.013 -22.464 1.00 0.00 C +ATOM 3114 HG2 GLU D 28 7.830 -20.927 -21.692 1.00 0.00 H +ATOM 3115 HG3 GLU D 28 7.727 -18.831 -22.398 1.00 0.00 H +ATOM 3116 CD GLU D 28 9.212 -20.086 -22.931 1.00 0.00 C +ATOM 3117 OE1 GLU D 28 9.739 -19.228 -23.616 1.00 0.00 O +ATOM 3118 OE2 GLU D 28 9.836 -21.157 -22.505 1.00 0.00 O +ATOM 3119 N LEU D 29 5.045 -19.971 -20.614 1.00 0.00 N +ATOM 3120 H LEU D 29 5.371 -18.857 -20.804 1.00 0.00 H +ATOM 3121 CA LEU D 29 4.751 -20.483 -19.271 1.00 0.00 C +ATOM 3122 HA LEU D 29 4.681 -21.681 -19.260 1.00 0.00 H +ATOM 3123 C LEU D 29 3.276 -20.379 -18.934 1.00 0.00 C +ATOM 3124 O LEU D 29 2.801 -20.891 -17.919 1.00 0.00 O +ATOM 3125 CB LEU D 29 5.563 -19.752 -18.191 1.00 0.00 C +ATOM 3126 HB2 LEU D 29 5.292 -18.600 -18.332 1.00 0.00 H +ATOM 3127 HB3 LEU D 29 5.191 -20.213 -17.152 1.00 0.00 H +ATOM 3128 CG LEU D 29 7.034 -20.051 -18.314 1.00 0.00 C +ATOM 3129 HG LEU D 29 7.523 -20.013 -19.401 1.00 0.00 H +ATOM 3130 CD1 LEU D 29 7.838 -19.207 -17.338 1.00 0.00 C +ATOM 3131 HD11 LEU D 29 8.347 -19.966 -16.569 1.00 0.00 H +ATOM 3132 HD12 LEU D 29 7.129 -18.499 -16.699 1.00 0.00 H +ATOM 3133 HD13 LEU D 29 8.663 -18.427 -17.693 1.00 0.00 H +ATOM 3134 CD2 LEU D 29 7.252 -21.518 -18.009 1.00 0.00 C +ATOM 3135 HD21 LEU D 29 6.719 -22.036 -17.073 1.00 0.00 H +ATOM 3136 HD22 LEU D 29 6.937 -22.320 -18.850 1.00 0.00 H +ATOM 3137 HD23 LEU D 29 8.430 -21.730 -18.016 1.00 0.00 H +ATOM 3138 N GLY D 30 2.548 -19.698 -19.773 1.00 0.00 N +ATOM 3139 H GLY D 30 2.704 -19.142 -20.796 1.00 0.00 H +ATOM 3140 CA GLY D 30 1.135 -19.540 -19.503 1.00 0.00 C +ATOM 3141 HA2 GLY D 30 0.652 -20.637 -19.512 1.00 0.00 H +ATOM 3142 HA3 GLY D 30 0.380 -19.020 -20.273 1.00 0.00 H +ATOM 3143 C GLY D 30 0.869 -18.762 -18.213 1.00 0.00 C +ATOM 3144 O GLY D 30 0.099 -19.179 -17.354 1.00 0.00 O +ATOM 3145 N LEU D 31 1.509 -17.607 -18.106 1.00 0.00 N +ATOM 3146 H LEU D 31 1.899 -16.821 -18.885 1.00 0.00 H +ATOM 3147 CA LEU D 31 1.394 -16.737 -16.942 1.00 0.00 C +ATOM 3148 HA LEU D 31 0.558 -17.267 -16.270 1.00 0.00 H +ATOM 3149 C LEU D 31 0.642 -15.433 -17.187 1.00 0.00 C +ATOM 3150 O LEU D 31 0.481 -14.972 -18.317 1.00 0.00 O +ATOM 3151 CB LEU D 31 2.846 -16.319 -16.492 1.00 0.00 C +ATOM 3152 HB2 LEU D 31 2.631 -15.286 -15.963 1.00 0.00 H +ATOM 3153 HB3 LEU D 31 3.760 -16.021 -17.193 1.00 0.00 H +ATOM 3154 CG LEU D 31 3.698 -17.466 -15.933 1.00 0.00 C +ATOM 3155 HG LEU D 31 3.598 -18.455 -16.585 1.00 0.00 H +ATOM 3156 CD1 LEU D 31 5.140 -17.021 -15.656 1.00 0.00 C +ATOM 3157 HD11 LEU D 31 5.184 -16.187 -14.805 1.00 0.00 H +ATOM 3158 HD12 LEU D 31 5.676 -17.962 -15.149 1.00 0.00 H +ATOM 3159 HD13 LEU D 31 5.762 -16.556 -16.563 1.00 0.00 H +ATOM 3160 CD2 LEU D 31 3.055 -18.001 -14.662 1.00 0.00 C +ATOM 3161 HD21 LEU D 31 2.105 -18.704 -14.872 1.00 0.00 H +ATOM 3162 HD22 LEU D 31 3.733 -18.723 -13.990 1.00 0.00 H +ATOM 3163 HD23 LEU D 31 2.794 -17.168 -13.857 1.00 0.00 H +ATOM 3164 N SER D 32 0.212 -14.835 -16.071 1.00 0.00 N +ATOM 3165 H SER D 32 0.690 -15.214 -15.063 1.00 0.00 H +ATOM 3166 CA SER D 32 -0.455 -13.546 -15.983 1.00 0.00 C +ATOM 3167 HA SER D 32 -0.268 -13.031 -17.040 1.00 0.00 H +ATOM 3168 C SER D 32 0.009 -12.938 -14.673 1.00 0.00 C +ATOM 3169 O SER D 32 0.447 -13.661 -13.778 1.00 0.00 O +ATOM 3170 CB SER D 32 -1.958 -13.618 -15.979 1.00 0.00 C +ATOM 3171 HB2 SER D 32 -2.405 -12.600 -16.410 1.00 0.00 H +ATOM 3172 HB3 SER D 32 -2.479 -14.445 -16.671 1.00 0.00 H +ATOM 3173 OG SER D 32 -2.398 -14.063 -14.717 1.00 0.00 O +ATOM 3174 HG SER D 32 -3.458 -14.609 -14.572 1.00 0.00 H +ATOM 3175 N GLN D 33 -0.075 -11.631 -14.531 1.00 0.00 N +ATOM 3176 H GLN D 33 -0.903 -10.931 -14.983 1.00 0.00 H +ATOM 3177 CA GLN D 33 0.336 -11.036 -13.276 1.00 0.00 C +ATOM 3178 HA GLN D 33 1.457 -11.381 -13.067 1.00 0.00 H +ATOM 3179 C GLN D 33 -0.547 -11.576 -12.160 1.00 0.00 C +ATOM 3180 O GLN D 33 -0.099 -11.762 -11.027 1.00 0.00 O +ATOM 3181 CB GLN D 33 0.279 -9.497 -13.299 1.00 0.00 C +ATOM 3182 HB2 GLN D 33 -0.696 -8.949 -13.716 1.00 0.00 H +ATOM 3183 HB3 GLN D 33 0.468 -9.153 -12.177 1.00 0.00 H +ATOM 3184 CG GLN D 33 1.392 -8.938 -14.181 1.00 0.00 C +ATOM 3185 HG2 GLN D 33 1.381 -9.102 -15.360 1.00 0.00 H +ATOM 3186 HG3 GLN D 33 2.412 -9.364 -13.735 1.00 0.00 H +ATOM 3187 CD GLN D 33 1.619 -7.463 -14.064 1.00 0.00 C +ATOM 3188 OE1 GLN D 33 0.955 -6.766 -13.288 1.00 0.00 O +ATOM 3189 NE2 GLN D 33 2.570 -6.978 -14.856 1.00 0.00 N +ATOM 3190 HE21 GLN D 33 3.074 -6.035 -14.337 1.00 0.00 H +ATOM 3191 HE22 GLN D 33 3.037 -7.269 -15.911 1.00 0.00 H +ATOM 3192 N GLU D 34 -1.825 -11.839 -12.471 1.00 0.00 N +ATOM 3193 H GLU D 34 -2.222 -11.761 -13.582 1.00 0.00 H +ATOM 3194 CA GLU D 34 -2.714 -12.368 -11.452 1.00 0.00 C +ATOM 3195 HA GLU D 34 -2.671 -11.789 -10.413 1.00 0.00 H +ATOM 3196 C GLU D 34 -2.343 -13.792 -11.107 1.00 0.00 C +ATOM 3197 O GLU D 34 -2.437 -14.171 -9.951 1.00 0.00 O +ATOM 3198 CB GLU D 34 -4.175 -12.205 -11.806 1.00 0.00 C +ATOM 3199 HB2 GLU D 34 -4.754 -13.155 -12.252 1.00 0.00 H +ATOM 3200 HB3 GLU D 34 -4.858 -12.090 -10.828 1.00 0.00 H +ATOM 3201 CG GLU D 34 -4.265 -11.018 -12.750 1.00 0.00 C +ATOM 3202 HG2 GLU D 34 -3.560 -10.068 -12.872 1.00 0.00 H +ATOM 3203 HG3 GLU D 34 -4.749 -11.456 -13.762 1.00 0.00 H +ATOM 3204 CD GLU D 34 -5.343 -10.029 -12.476 1.00 0.00 C +ATOM 3205 OE1 GLU D 34 -5.474 -9.703 -11.201 1.00 0.00 O +ATOM 3206 OE2 GLU D 34 -6.031 -9.541 -13.372 1.00 0.00 O +ATOM 3207 N SER D 35 -1.915 -14.612 -12.074 1.00 0.00 N +ATOM 3208 H SER D 35 -1.465 -14.281 -13.102 1.00 0.00 H +ATOM 3209 CA SER D 35 -1.544 -15.954 -11.657 1.00 0.00 C +ATOM 3210 HA SER D 35 -2.505 -16.445 -11.134 1.00 0.00 H +ATOM 3211 C SER D 35 -0.277 -15.882 -10.849 1.00 0.00 C +ATOM 3212 O SER D 35 -0.184 -16.537 -9.824 1.00 0.00 O +ATOM 3213 CB SER D 35 -1.363 -16.962 -12.760 1.00 0.00 C +ATOM 3214 HB2 SER D 35 -1.084 -18.066 -12.393 1.00 0.00 H +ATOM 3215 HB3 SER D 35 -2.333 -17.268 -13.397 1.00 0.00 H +ATOM 3216 OG SER D 35 -0.351 -16.518 -13.629 1.00 0.00 O +ATOM 3217 HG SER D 35 0.705 -17.028 -13.494 1.00 0.00 H +ATOM 3218 N VAL D 36 0.732 -15.079 -11.303 1.00 0.00 N +ATOM 3219 H VAL D 36 0.568 -14.016 -11.781 1.00 0.00 H +ATOM 3220 CA VAL D 36 2.007 -14.945 -10.542 1.00 0.00 C +ATOM 3221 HA VAL D 36 2.344 -16.091 -10.557 1.00 0.00 H +ATOM 3222 C VAL D 36 1.684 -14.564 -9.069 1.00 0.00 C +ATOM 3223 O VAL D 36 2.164 -15.207 -8.131 1.00 0.00 O +ATOM 3224 CB VAL D 36 3.059 -13.993 -11.180 1.00 0.00 C +ATOM 3225 HB VAL D 36 2.768 -12.851 -11.355 1.00 0.00 H +ATOM 3226 CG1 VAL D 36 4.269 -13.843 -10.259 1.00 0.00 C +ATOM 3227 HG11 VAL D 36 4.253 -14.404 -9.211 1.00 0.00 H +ATOM 3228 HG12 VAL D 36 5.243 -14.266 -10.804 1.00 0.00 H +ATOM 3229 HG13 VAL D 36 4.541 -12.709 -10.016 1.00 0.00 H +ATOM 3230 CG2 VAL D 36 3.498 -14.476 -12.568 1.00 0.00 C +ATOM 3231 HG21 VAL D 36 4.554 -14.089 -12.968 1.00 0.00 H +ATOM 3232 HG22 VAL D 36 2.757 -14.081 -13.413 1.00 0.00 H +ATOM 3233 HG23 VAL D 36 3.625 -15.658 -12.549 1.00 0.00 H +ATOM 3234 N ALA D 37 0.830 -13.513 -8.879 1.00 0.00 N +ATOM 3235 H ALA D 37 1.073 -12.596 -9.581 1.00 0.00 H +ATOM 3236 CA ALA D 37 0.400 -13.036 -7.540 1.00 0.00 C +ATOM 3237 HA ALA D 37 1.412 -12.779 -6.965 1.00 0.00 H +ATOM 3238 C ALA D 37 -0.092 -14.205 -6.674 1.00 0.00 C +ATOM 3239 O ALA D 37 0.340 -14.389 -5.534 1.00 0.00 O +ATOM 3240 CB ALA D 37 -0.676 -11.956 -7.649 1.00 0.00 C +ATOM 3241 HB1 ALA D 37 -0.471 -11.110 -8.458 1.00 0.00 H +ATOM 3242 HB2 ALA D 37 -1.818 -12.269 -7.845 1.00 0.00 H +ATOM 3243 HB3 ALA D 37 -0.717 -11.455 -6.573 1.00 0.00 H +ATOM 3244 N ASP D 38 -1.002 -14.996 -7.252 1.00 0.00 N +ATOM 3245 H ASP D 38 -1.632 -14.791 -8.231 1.00 0.00 H +ATOM 3246 CA ASP D 38 -1.574 -16.157 -6.598 1.00 0.00 C +ATOM 3247 HA ASP D 38 -2.283 -15.914 -5.663 1.00 0.00 H +ATOM 3248 C ASP D 38 -0.495 -17.069 -6.093 1.00 0.00 C +ATOM 3249 O ASP D 38 -0.506 -17.488 -4.933 1.00 0.00 O +ATOM 3250 CB ASP D 38 -2.484 -16.930 -7.554 1.00 0.00 C +ATOM 3251 HB2 ASP D 38 -3.097 -17.782 -8.152 1.00 0.00 H +ATOM 3252 HB3 ASP D 38 -1.822 -17.851 -7.160 1.00 0.00 H +ATOM 3253 CG ASP D 38 -3.791 -16.239 -7.786 1.00 0.00 C +ATOM 3254 OD1 ASP D 38 -4.306 -15.491 -6.973 1.00 0.00 O +ATOM 3255 OD2 ASP D 38 -4.313 -16.520 -8.954 1.00 0.00 O +ATOM 3256 N LYS D 39 0.451 -17.373 -6.978 1.00 0.00 N +ATOM 3257 H LYS D 39 0.428 -17.170 -8.139 1.00 0.00 H +ATOM 3258 CA LYS D 39 1.546 -18.237 -6.615 1.00 0.00 C +ATOM 3259 HA LYS D 39 1.021 -19.211 -6.155 1.00 0.00 H +ATOM 3260 C LYS D 39 2.358 -17.688 -5.522 1.00 0.00 C +ATOM 3261 O LYS D 39 3.020 -18.406 -4.790 1.00 0.00 O +ATOM 3262 CB LYS D 39 2.477 -18.460 -7.750 1.00 0.00 C +ATOM 3263 HB2 LYS D 39 3.366 -18.602 -8.538 1.00 0.00 H +ATOM 3264 HB3 LYS D 39 2.689 -17.296 -7.621 1.00 0.00 H +ATOM 3265 CG LYS D 39 2.394 -19.881 -8.179 1.00 0.00 C +ATOM 3266 HG2 LYS D 39 3.288 -20.256 -7.466 1.00 0.00 H +ATOM 3267 HG3 LYS D 39 1.645 -20.717 -7.760 1.00 0.00 H +ATOM 3268 CD LYS D 39 2.001 -20.086 -9.626 1.00 0.00 C +ATOM 3269 HD2 LYS D 39 0.799 -20.014 -9.663 1.00 0.00 H +ATOM 3270 HD3 LYS D 39 2.309 -19.336 -10.498 1.00 0.00 H +ATOM 3271 CE LYS D 39 2.259 -21.520 -10.037 1.00 0.00 C +ATOM 3272 HE2 LYS D 39 2.685 -22.358 -9.297 1.00 0.00 H +ATOM 3273 HE3 LYS D 39 1.218 -22.000 -10.401 1.00 0.00 H +ATOM 3274 NZ LYS D 39 3.182 -21.622 -11.199 1.00 0.00 N +ATOM 3275 HZ1 LYS D 39 2.664 -21.287 -12.229 1.00 0.00 H +ATOM 3276 HZ2 LYS D 39 3.439 -22.776 -11.435 1.00 0.00 H +ATOM 3277 HZ3 LYS D 39 4.299 -21.222 -11.075 1.00 0.00 H +ATOM 3278 N MET D 40 2.363 -16.422 -5.413 1.00 0.00 N +ATOM 3279 H MET D 40 2.070 -15.518 -6.111 1.00 0.00 H +ATOM 3280 CA MET D 40 3.158 -15.892 -4.382 1.00 0.00 C +ATOM 3281 HA MET D 40 3.907 -16.634 -3.817 1.00 0.00 H +ATOM 3282 C MET D 40 2.321 -15.566 -3.191 1.00 0.00 C +ATOM 3283 O MET D 40 2.857 -15.174 -2.179 1.00 0.00 O +ATOM 3284 CB MET D 40 3.911 -14.615 -4.841 1.00 0.00 C +ATOM 3285 HB2 MET D 40 3.323 -13.642 -5.185 1.00 0.00 H +ATOM 3286 HB3 MET D 40 4.503 -14.343 -3.840 1.00 0.00 H +ATOM 3287 CG MET D 40 4.877 -14.806 -6.007 1.00 0.00 C +ATOM 3288 HG2 MET D 40 5.801 -15.499 -5.728 1.00 0.00 H +ATOM 3289 HG3 MET D 40 4.515 -15.055 -7.106 1.00 0.00 H +ATOM 3290 SD MET D 40 5.592 -13.245 -6.599 1.00 0.00 S +ATOM 3291 CE MET D 40 6.654 -12.819 -5.196 1.00 0.00 C +ATOM 3292 HE1 MET D 40 5.997 -12.316 -4.344 1.00 0.00 H +ATOM 3293 HE2 MET D 40 7.190 -11.909 -5.748 1.00 0.00 H +ATOM 3294 HE3 MET D 40 7.297 -13.701 -4.726 1.00 0.00 H +ATOM 3295 N GLY D 41 1.014 -15.674 -3.273 1.00 0.00 N +ATOM 3296 H GLY D 41 0.048 -16.097 -3.810 1.00 0.00 H +ATOM 3297 CA GLY D 41 0.244 -15.315 -2.098 1.00 0.00 C +ATOM 3298 HA2 GLY D 41 0.753 -15.703 -1.083 1.00 0.00 H +ATOM 3299 HA3 GLY D 41 -0.825 -15.817 -1.894 1.00 0.00 H +ATOM 3300 C GLY D 41 0.097 -13.781 -1.875 1.00 0.00 C +ATOM 3301 O GLY D 41 0.208 -13.318 -0.732 1.00 0.00 O +ATOM 3302 N MET D 42 -0.061 -12.998 -2.975 1.00 0.00 N +ATOM 3303 H MET D 42 -0.164 -13.404 -4.069 1.00 0.00 H +ATOM 3304 CA MET D 42 -0.253 -11.534 -2.939 1.00 0.00 C +ATOM 3305 HA MET D 42 -0.973 -11.416 -1.991 1.00 0.00 H +ATOM 3306 C MET D 42 -1.224 -11.130 -4.034 1.00 0.00 C +ATOM 3307 O MET D 42 -1.713 -11.977 -4.768 1.00 0.00 O +ATOM 3308 CB MET D 42 1.033 -10.701 -2.982 1.00 0.00 C +ATOM 3309 HB2 MET D 42 0.927 -9.549 -2.736 1.00 0.00 H +ATOM 3310 HB3 MET D 42 1.597 -11.116 -2.019 1.00 0.00 H +ATOM 3311 CG MET D 42 1.829 -10.821 -4.261 1.00 0.00 C +ATOM 3312 HG2 MET D 42 1.414 -10.174 -5.164 1.00 0.00 H +ATOM 3313 HG3 MET D 42 2.286 -11.895 -4.459 1.00 0.00 H +ATOM 3314 SD MET D 42 3.271 -9.738 -4.200 1.00 0.00 S +ATOM 3315 CE MET D 42 4.288 -10.637 -3.007 1.00 0.00 C +ATOM 3316 HE1 MET D 42 5.262 -10.037 -3.341 1.00 0.00 H +ATOM 3317 HE2 MET D 42 4.381 -11.802 -2.762 1.00 0.00 H +ATOM 3318 HE3 MET D 42 4.000 -10.267 -1.911 1.00 0.00 H +ATOM 3319 N GLY D 43 -1.526 -9.874 -4.177 1.00 0.00 N +ATOM 3320 H GLY D 43 -1.350 -8.847 -3.624 1.00 0.00 H +ATOM 3321 CA GLY D 43 -2.452 -9.543 -5.233 1.00 0.00 C +ATOM 3322 HA2 GLY D 43 -3.358 -10.312 -5.387 1.00 0.00 H +ATOM 3323 HA3 GLY D 43 -3.132 -8.643 -4.827 1.00 0.00 H +ATOM 3324 C GLY D 43 -1.731 -9.008 -6.447 1.00 0.00 C +ATOM 3325 O GLY D 43 -0.527 -8.758 -6.400 1.00 0.00 O +ATOM 3326 N GLN D 44 -2.475 -8.819 -7.545 1.00 0.00 N +ATOM 3327 H GLN D 44 -3.663 -8.825 -7.435 1.00 0.00 H +ATOM 3328 CA GLN D 44 -1.897 -8.292 -8.778 1.00 0.00 C +ATOM 3329 HA GLN D 44 -1.090 -9.110 -9.084 1.00 0.00 H +ATOM 3330 C GLN D 44 -1.175 -6.964 -8.574 1.00 0.00 C +ATOM 3331 O GLN D 44 -0.139 -6.725 -9.187 1.00 0.00 O +ATOM 3332 CB GLN D 44 -2.895 -8.195 -9.939 1.00 0.00 C +ATOM 3333 HB2 GLN D 44 -3.299 -9.321 -9.946 1.00 0.00 H +ATOM 3334 HB3 GLN D 44 -3.867 -7.533 -9.749 1.00 0.00 H +ATOM 3335 CG GLN D 44 -2.271 -7.564 -11.188 1.00 0.00 C +ATOM 3336 HG2 GLN D 44 -1.217 -8.072 -11.005 1.00 0.00 H +ATOM 3337 HG3 GLN D 44 -2.631 -7.770 -12.297 1.00 0.00 H +ATOM 3338 CD GLN D 44 -2.554 -6.087 -11.365 1.00 0.00 C +ATOM 3339 OE1 GLN D 44 -3.563 -5.537 -10.882 1.00 0.00 O +ATOM 3340 NE2 GLN D 44 -1.650 -5.439 -12.082 1.00 0.00 N +ATOM 3341 HE21 GLN D 44 -0.804 -4.903 -11.447 1.00 0.00 H +ATOM 3342 HE22 GLN D 44 -1.549 -5.301 -13.251 1.00 0.00 H +ATOM 3343 N SER D 45 -1.701 -6.092 -7.720 1.00 0.00 N +ATOM 3344 H SER D 45 -2.803 -6.157 -7.272 1.00 0.00 H +ATOM 3345 CA SER D 45 -0.997 -4.848 -7.523 1.00 0.00 C +ATOM 3346 HA SER D 45 -0.714 -4.411 -8.596 1.00 0.00 H +ATOM 3347 C SER D 45 0.352 -5.045 -6.813 1.00 0.00 C +ATOM 3348 O SER D 45 1.277 -4.281 -7.057 1.00 0.00 O +ATOM 3349 CB SER D 45 -1.825 -3.729 -6.920 1.00 0.00 C +ATOM 3350 HB2 SER D 45 -1.119 -2.785 -6.818 1.00 0.00 H +ATOM 3351 HB3 SER D 45 -2.721 -3.695 -7.683 1.00 0.00 H +ATOM 3352 OG SER D 45 -2.024 -3.967 -5.544 1.00 0.00 O +ATOM 3353 HG SER D 45 -2.583 -4.450 -4.623 1.00 0.00 H +ATOM 3354 N GLY D 46 0.477 -6.071 -5.933 1.00 0.00 N +ATOM 3355 H GLY D 46 -0.483 -6.437 -5.337 1.00 0.00 H +ATOM 3356 CA GLY D 46 1.738 -6.348 -5.224 1.00 0.00 C +ATOM 3357 HA2 GLY D 46 1.638 -7.208 -4.404 1.00 0.00 H +ATOM 3358 HA3 GLY D 46 2.225 -5.446 -4.614 1.00 0.00 H +ATOM 3359 C GLY D 46 2.794 -6.774 -6.240 1.00 0.00 C +ATOM 3360 O GLY D 46 3.942 -6.342 -6.184 1.00 0.00 O +ATOM 3361 N VAL D 47 2.385 -7.619 -7.201 1.00 0.00 N +ATOM 3362 H VAL D 47 1.444 -8.306 -6.993 1.00 0.00 H +ATOM 3363 CA VAL D 47 3.303 -8.070 -8.251 1.00 0.00 C +ATOM 3364 HA VAL D 47 4.372 -8.296 -7.776 1.00 0.00 H +ATOM 3365 C VAL D 47 3.601 -6.961 -9.214 1.00 0.00 C +ATOM 3366 O VAL D 47 4.732 -6.823 -9.659 1.00 0.00 O +ATOM 3367 CB VAL D 47 2.769 -9.216 -9.047 1.00 0.00 C +ATOM 3368 HB VAL D 47 1.657 -9.126 -9.476 1.00 0.00 H +ATOM 3369 CG1 VAL D 47 3.578 -9.421 -10.339 1.00 0.00 C +ATOM 3370 HG11 VAL D 47 2.971 -9.064 -11.303 1.00 0.00 H +ATOM 3371 HG12 VAL D 47 3.849 -10.551 -10.606 1.00 0.00 H +ATOM 3372 HG13 VAL D 47 4.654 -8.911 -10.413 1.00 0.00 H +ATOM 3373 CG2 VAL D 47 2.850 -10.423 -8.147 1.00 0.00 C +ATOM 3374 HG21 VAL D 47 1.753 -10.648 -7.732 1.00 0.00 H +ATOM 3375 HG22 VAL D 47 3.465 -10.247 -7.135 1.00 0.00 H +ATOM 3376 HG23 VAL D 47 3.332 -11.418 -8.564 1.00 0.00 H +ATOM 3377 N GLY D 48 2.571 -6.160 -9.551 1.00 0.00 N +ATOM 3378 H GLY D 48 1.594 -5.878 -8.956 1.00 0.00 H +ATOM 3379 CA GLY D 48 2.735 -5.020 -10.472 1.00 0.00 C +ATOM 3380 HA2 GLY D 48 2.989 -5.554 -11.504 1.00 0.00 H +ATOM 3381 HA3 GLY D 48 1.818 -4.328 -10.798 1.00 0.00 H +ATOM 3382 C GLY D 48 3.772 -4.026 -9.908 1.00 0.00 C +ATOM 3383 O GLY D 48 4.590 -3.468 -10.639 1.00 0.00 O +ATOM 3384 N ALA D 49 3.734 -3.832 -8.569 1.00 0.00 N +ATOM 3385 H ALA D 49 2.945 -4.264 -7.815 1.00 0.00 H +ATOM 3386 CA ALA D 49 4.672 -2.947 -7.866 1.00 0.00 C +ATOM 3387 HA ALA D 49 4.446 -1.966 -8.507 1.00 0.00 H +ATOM 3388 C ALA D 49 6.117 -3.439 -8.059 1.00 0.00 C +ATOM 3389 O ALA D 49 6.996 -2.649 -8.398 1.00 0.00 O +ATOM 3390 CB ALA D 49 4.314 -2.800 -6.396 1.00 0.00 C +ATOM 3391 HB1 ALA D 49 3.329 -2.132 -6.244 1.00 0.00 H +ATOM 3392 HB2 ALA D 49 5.159 -2.197 -5.814 1.00 0.00 H +ATOM 3393 HB3 ALA D 49 4.180 -3.771 -5.709 1.00 0.00 H +ATOM 3394 N LEU D 50 6.369 -4.753 -7.900 1.00 0.00 N +ATOM 3395 H LEU D 50 5.575 -5.373 -7.279 1.00 0.00 H +ATOM 3396 CA LEU D 50 7.712 -5.324 -8.094 1.00 0.00 C +ATOM 3397 HA LEU D 50 8.520 -4.646 -7.544 1.00 0.00 H +ATOM 3398 C LEU D 50 8.155 -5.188 -9.524 1.00 0.00 C +ATOM 3399 O LEU D 50 9.268 -4.755 -9.814 1.00 0.00 O +ATOM 3400 CB LEU D 50 7.738 -6.838 -7.784 1.00 0.00 C +ATOM 3401 HB2 LEU D 50 7.826 -8.032 -7.855 1.00 0.00 H +ATOM 3402 HB3 LEU D 50 8.317 -6.970 -8.824 1.00 0.00 H +ATOM 3403 CG LEU D 50 7.494 -7.112 -6.319 1.00 0.00 C +ATOM 3404 HG LEU D 50 6.511 -6.727 -5.760 1.00 0.00 H +ATOM 3405 CD1 LEU D 50 7.338 -8.602 -6.049 1.00 0.00 C +ATOM 3406 HD11 LEU D 50 7.332 -8.751 -4.863 1.00 0.00 H +ATOM 3407 HD12 LEU D 50 8.067 -9.489 -6.366 1.00 0.00 H +ATOM 3408 HD13 LEU D 50 6.241 -9.000 -6.319 1.00 0.00 H +ATOM 3409 CD2 LEU D 50 8.637 -6.538 -5.496 1.00 0.00 C +ATOM 3410 HD21 LEU D 50 8.152 -5.878 -4.621 1.00 0.00 H +ATOM 3411 HD22 LEU D 50 9.531 -6.028 -6.102 1.00 0.00 H +ATOM 3412 HD23 LEU D 50 9.189 -7.312 -4.779 1.00 0.00 H +ATOM 3413 N PHE D 51 7.285 -5.580 -10.430 1.00 0.00 N +ATOM 3414 H PHE D 51 6.111 -5.632 -10.308 1.00 0.00 H +ATOM 3415 CA PHE D 51 7.642 -5.507 -11.834 1.00 0.00 C +ATOM 3416 HA PHE D 51 8.689 -5.999 -12.123 1.00 0.00 H +ATOM 3417 C PHE D 51 7.950 -4.107 -12.306 1.00 0.00 C +ATOM 3418 O PHE D 51 8.843 -3.891 -13.126 1.00 0.00 O +ATOM 3419 CB PHE D 51 6.548 -6.059 -12.792 1.00 0.00 C +ATOM 3420 HB2 PHE D 51 6.706 -5.718 -13.919 1.00 0.00 H +ATOM 3421 HB3 PHE D 51 5.440 -5.697 -12.527 1.00 0.00 H +ATOM 3422 CG PHE D 51 6.452 -7.565 -12.826 1.00 0.00 C +ATOM 3423 CD1 PHE D 51 7.236 -8.332 -11.965 1.00 0.00 C +ATOM 3424 HD1 PHE D 51 8.015 -8.011 -11.137 1.00 0.00 H +ATOM 3425 CD2 PHE D 51 5.541 -8.246 -13.632 1.00 0.00 C +ATOM 3426 HD2 PHE D 51 4.804 -7.658 -14.341 1.00 0.00 H +ATOM 3427 CE1 PHE D 51 7.179 -9.728 -11.931 1.00 0.00 C +ATOM 3428 HE1 PHE D 51 7.701 -10.318 -11.054 1.00 0.00 H +ATOM 3429 CE2 PHE D 51 5.465 -9.640 -13.608 1.00 0.00 C +ATOM 3430 HE2 PHE D 51 4.594 -10.269 -14.102 1.00 0.00 H +ATOM 3431 CZ PHE D 51 6.275 -10.392 -12.748 1.00 0.00 C +ATOM 3432 HZ PHE D 51 6.338 -11.577 -12.781 1.00 0.00 H +ATOM 3433 N ASN D 52 7.171 -3.160 -11.821 1.00 0.00 N +ATOM 3434 H ASN D 52 6.683 -3.047 -10.751 1.00 0.00 H +ATOM 3435 CA ASN D 52 7.333 -1.803 -12.248 1.00 0.00 C +ATOM 3436 HA ASN D 52 7.911 -1.636 -13.285 1.00 0.00 H +ATOM 3437 C ASN D 52 8.252 -0.915 -11.457 1.00 0.00 C +ATOM 3438 O ASN D 52 8.205 0.290 -11.629 1.00 0.00 O +ATOM 3439 CB ASN D 52 5.997 -1.110 -12.542 1.00 0.00 C +ATOM 3440 HB2 ASN D 52 5.313 -0.866 -11.593 1.00 0.00 H +ATOM 3441 HB3 ASN D 52 6.145 -0.019 -13.015 1.00 0.00 H +ATOM 3442 CG ASN D 52 5.263 -1.738 -13.706 1.00 0.00 C +ATOM 3443 OD1 ASN D 52 5.703 -1.653 -14.863 1.00 0.00 O +ATOM 3444 ND2 ASN D 52 4.139 -2.379 -13.403 1.00 0.00 N +ATOM 3445 HD21 ASN D 52 2.976 -2.374 -13.204 1.00 0.00 H +ATOM 3446 HD22 ASN D 52 4.374 -3.531 -13.233 1.00 0.00 H +ATOM 3447 N GLY D 53 9.094 -1.479 -10.605 1.00 0.00 N +ATOM 3448 H GLY D 53 9.319 -2.627 -10.442 1.00 0.00 H +ATOM 3449 CA GLY D 53 10.028 -0.696 -9.833 1.00 0.00 C +ATOM 3450 HA2 GLY D 53 10.920 -1.347 -9.386 1.00 0.00 H +ATOM 3451 HA3 GLY D 53 10.453 0.048 -10.665 1.00 0.00 H +ATOM 3452 C GLY D 53 9.422 0.245 -8.826 1.00 0.00 C +ATOM 3453 O GLY D 53 9.963 1.311 -8.593 1.00 0.00 O +ATOM 3454 N ILE D 54 8.328 -0.137 -8.210 1.00 0.00 N +ATOM 3455 H ILE D 54 8.348 -1.313 -8.279 1.00 0.00 H +ATOM 3456 CA ILE D 54 7.723 0.704 -7.211 1.00 0.00 C +ATOM 3457 HA ILE D 54 8.143 1.822 -7.226 1.00 0.00 H +ATOM 3458 C ILE D 54 8.169 0.213 -5.862 1.00 0.00 C +ATOM 3459 O ILE D 54 8.523 1.003 -4.999 1.00 0.00 O +ATOM 3460 CB ILE D 54 6.227 0.666 -7.310 1.00 0.00 C +ATOM 3461 HB ILE D 54 5.794 -0.421 -7.479 1.00 0.00 H +ATOM 3462 CG1 ILE D 54 5.788 1.441 -8.550 1.00 0.00 C +ATOM 3463 HG12 ILE D 54 6.095 2.540 -8.190 1.00 0.00 H +ATOM 3464 HG13 ILE D 54 6.158 1.390 -9.678 1.00 0.00 H +ATOM 3465 CG2 ILE D 54 5.571 1.196 -6.030 1.00 0.00 C +ATOM 3466 HG21 ILE D 54 4.548 1.804 -6.146 1.00 0.00 H +ATOM 3467 HG22 ILE D 54 5.192 0.378 -5.245 1.00 0.00 H +ATOM 3468 HG23 ILE D 54 6.247 2.045 -5.524 1.00 0.00 H +ATOM 3469 CD1 ILE D 54 4.307 1.276 -8.864 1.00 0.00 C +ATOM 3470 HD11 ILE D 54 3.737 2.170 -8.308 1.00 0.00 H +ATOM 3471 HD12 ILE D 54 4.007 1.521 -9.998 1.00 0.00 H +ATOM 3472 HD13 ILE D 54 3.687 0.295 -8.591 1.00 0.00 H +ATOM 3473 N ASN D 55 8.151 -1.116 -5.673 1.00 0.00 N +ATOM 3474 H ASN D 55 7.747 -2.037 -6.297 1.00 0.00 H +ATOM 3475 CA ASN D 55 8.584 -1.731 -4.408 1.00 0.00 C +ATOM 3476 HA ASN D 55 8.778 -0.926 -3.549 1.00 0.00 H +ATOM 3477 C ASN D 55 9.799 -2.546 -4.740 1.00 0.00 C +ATOM 3478 O ASN D 55 9.875 -3.121 -5.811 1.00 0.00 O +ATOM 3479 CB ASN D 55 7.512 -2.662 -3.778 1.00 0.00 C +ATOM 3480 HB2 ASN D 55 7.758 -3.076 -2.686 1.00 0.00 H +ATOM 3481 HB3 ASN D 55 7.558 -3.591 -4.508 1.00 0.00 H +ATOM 3482 CG ASN D 55 6.319 -1.945 -3.148 1.00 0.00 C +ATOM 3483 OD1 ASN D 55 6.423 -0.790 -2.719 1.00 0.00 O +ATOM 3484 ND2 ASN D 55 5.181 -2.634 -3.097 1.00 0.00 N +ATOM 3485 HD21 ASN D 55 4.125 -2.263 -3.491 1.00 0.00 H +ATOM 3486 HD22 ASN D 55 5.234 -3.655 -2.492 1.00 0.00 H +ATOM 3487 N ALA D 56 10.744 -2.605 -3.874 1.00 0.00 N +ATOM 3488 H ALA D 56 10.595 -2.290 -2.735 1.00 0.00 H +ATOM 3489 CA ALA D 56 11.914 -3.361 -4.194 1.00 0.00 C +ATOM 3490 HA ALA D 56 12.131 -3.305 -5.363 1.00 0.00 H +ATOM 3491 C ALA D 56 11.782 -4.817 -3.875 1.00 0.00 C +ATOM 3492 O ALA D 56 11.020 -5.200 -2.995 1.00 0.00 O +ATOM 3493 CB ALA D 56 13.037 -2.817 -3.344 1.00 0.00 C +ATOM 3494 HB1 ALA D 56 13.017 -1.784 -2.738 1.00 0.00 H +ATOM 3495 HB2 ALA D 56 14.059 -2.800 -3.959 1.00 0.00 H +ATOM 3496 HB3 ALA D 56 13.274 -3.500 -2.384 1.00 0.00 H +ATOM 3497 N LEU D 57 12.574 -5.627 -4.578 1.00 0.00 N +ATOM 3498 H LEU D 57 13.465 -5.088 -5.150 1.00 0.00 H +ATOM 3499 CA LEU D 57 12.633 -7.068 -4.359 1.00 0.00 C +ATOM 3500 HA LEU D 57 11.515 -7.348 -4.073 1.00 0.00 H +ATOM 3501 C LEU D 57 13.429 -7.297 -3.068 1.00 0.00 C +ATOM 3502 O LEU D 57 14.248 -6.460 -2.701 1.00 0.00 O +ATOM 3503 CB LEU D 57 13.565 -7.729 -5.421 1.00 0.00 C +ATOM 3504 HB2 LEU D 57 14.528 -7.024 -5.480 1.00 0.00 H +ATOM 3505 HB3 LEU D 57 13.930 -8.812 -5.091 1.00 0.00 H +ATOM 3506 CG LEU D 57 12.979 -7.850 -6.816 1.00 0.00 C +ATOM 3507 HG LEU D 57 12.466 -6.809 -7.100 1.00 0.00 H +ATOM 3508 CD1 LEU D 57 14.059 -8.094 -7.872 1.00 0.00 C +ATOM 3509 HD11 LEU D 57 15.214 -8.013 -7.579 1.00 0.00 H +ATOM 3510 HD12 LEU D 57 13.913 -9.068 -8.545 1.00 0.00 H +ATOM 3511 HD13 LEU D 57 13.950 -7.183 -8.645 1.00 0.00 H +ATOM 3512 CD2 LEU D 57 11.911 -8.939 -6.869 1.00 0.00 C +ATOM 3513 HD21 LEU D 57 12.279 -10.010 -7.244 1.00 0.00 H +ATOM 3514 HD22 LEU D 57 11.289 -9.169 -5.884 1.00 0.00 H +ATOM 3515 HD23 LEU D 57 11.054 -8.521 -7.596 1.00 0.00 H +ATOM 3516 N ASN D 58 13.229 -8.428 -2.405 1.00 0.00 N +ATOM 3517 H ASN D 58 12.271 -9.034 -2.721 1.00 0.00 H +ATOM 3518 CA ASN D 58 13.995 -8.794 -1.232 1.00 0.00 C +ATOM 3519 HA ASN D 58 14.939 -8.086 -1.038 1.00 0.00 H +ATOM 3520 C ASN D 58 14.513 -10.148 -1.629 1.00 0.00 C +ATOM 3521 O ASN D 58 14.139 -10.641 -2.693 1.00 0.00 O +ATOM 3522 CB ASN D 58 13.251 -8.806 0.092 1.00 0.00 C +ATOM 3523 HB2 ASN D 58 13.857 -9.175 1.060 1.00 0.00 H +ATOM 3524 HB3 ASN D 58 13.066 -7.664 0.403 1.00 0.00 H +ATOM 3525 CG ASN D 58 12.003 -9.626 0.020 1.00 0.00 C +ATOM 3526 OD1 ASN D 58 11.874 -10.539 -0.808 1.00 0.00 O +ATOM 3527 ND2 ASN D 58 11.056 -9.299 0.887 1.00 0.00 N +ATOM 3528 HD21 ASN D 58 9.902 -9.596 0.871 1.00 0.00 H +ATOM 3529 HD22 ASN D 58 11.325 -9.320 2.047 1.00 0.00 H +ATOM 3530 N ALA D 59 15.361 -10.756 -0.855 1.00 0.00 N +ATOM 3531 H ALA D 59 15.879 -10.190 0.054 1.00 0.00 H +ATOM 3532 CA ALA D 59 15.878 -12.051 -1.270 1.00 0.00 C +ATOM 3533 HA ALA D 59 16.398 -11.882 -2.317 1.00 0.00 H +ATOM 3534 C ALA D 59 14.840 -13.178 -1.469 1.00 0.00 C +ATOM 3535 O ALA D 59 14.964 -14.008 -2.371 1.00 0.00 O +ATOM 3536 CB ALA D 59 17.006 -12.499 -0.359 1.00 0.00 C +ATOM 3537 HB1 ALA D 59 16.732 -13.553 0.120 1.00 0.00 H +ATOM 3538 HB2 ALA D 59 18.136 -12.391 -0.729 1.00 0.00 H +ATOM 3539 HB3 ALA D 59 17.169 -11.846 0.636 1.00 0.00 H +ATOM 3540 N TYR D 60 13.841 -13.205 -0.610 1.00 0.00 N +ATOM 3541 H TYR D 60 13.988 -12.639 0.428 1.00 0.00 H +ATOM 3542 CA TYR D 60 12.807 -14.204 -0.641 1.00 0.00 C +ATOM 3543 HA TYR D 60 13.317 -15.280 -0.691 1.00 0.00 H +ATOM 3544 C TYR D 60 11.909 -14.139 -1.892 1.00 0.00 C +ATOM 3545 O TYR D 60 11.715 -15.138 -2.579 1.00 0.00 O +ATOM 3546 CB TYR D 60 12.067 -14.183 0.671 1.00 0.00 C +ATOM 3547 HB2 TYR D 60 11.489 -13.248 1.145 1.00 0.00 H +ATOM 3548 HB3 TYR D 60 12.759 -14.407 1.624 1.00 0.00 H +ATOM 3549 CG TYR D 60 11.120 -15.280 0.693 1.00 0.00 C +ATOM 3550 CD1 TYR D 60 11.531 -16.544 1.071 1.00 0.00 C +ATOM 3551 HD1 TYR D 60 12.459 -16.906 1.711 1.00 0.00 H +ATOM 3552 CD2 TYR D 60 9.825 -15.003 0.240 1.00 0.00 C +ATOM 3553 HD2 TYR D 60 9.268 -13.948 0.260 1.00 0.00 H +ATOM 3554 CE1 TYR D 60 10.522 -17.490 1.044 1.00 0.00 C +ATOM 3555 HE1 TYR D 60 10.594 -18.531 1.613 1.00 0.00 H +ATOM 3556 CE2 TYR D 60 8.801 -15.927 0.203 1.00 0.00 C +ATOM 3557 HE2 TYR D 60 7.700 -15.681 0.586 1.00 0.00 H +ATOM 3558 CZ TYR D 60 9.222 -17.178 0.611 1.00 0.00 C +ATOM 3559 OH TYR D 60 8.305 -18.173 0.586 1.00 0.00 O +ATOM 3560 HH TYR D 60 7.575 -18.981 1.048 1.00 0.00 H +ATOM 3561 N ASN D 61 11.388 -12.940 -2.194 1.00 0.00 N +ATOM 3562 H ASN D 61 11.014 -12.416 -1.201 1.00 0.00 H +ATOM 3563 CA ASN D 61 10.553 -12.674 -3.380 1.00 0.00 C +ATOM 3564 HA ASN D 61 9.611 -13.394 -3.292 1.00 0.00 H +ATOM 3565 C ASN D 61 11.356 -12.932 -4.641 1.00 0.00 C +ATOM 3566 O ASN D 61 10.857 -13.480 -5.629 1.00 0.00 O +ATOM 3567 CB ASN D 61 10.231 -11.180 -3.456 1.00 0.00 C +ATOM 3568 HB2 ASN D 61 10.913 -10.285 -3.096 1.00 0.00 H +ATOM 3569 HB3 ASN D 61 9.862 -11.010 -4.569 1.00 0.00 H +ATOM 3570 CG ASN D 61 9.067 -10.900 -2.607 1.00 0.00 C +ATOM 3571 OD1 ASN D 61 8.409 -11.856 -2.155 1.00 0.00 O +ATOM 3572 ND2 ASN D 61 8.795 -9.622 -2.348 1.00 0.00 N +ATOM 3573 HD21 ASN D 61 9.324 -8.823 -1.643 1.00 0.00 H +ATOM 3574 HD22 ASN D 61 7.671 -9.233 -2.402 1.00 0.00 H +ATOM 3575 N ALA D 62 12.627 -12.499 -4.629 1.00 0.00 N +ATOM 3576 H ALA D 62 13.089 -12.050 -3.642 1.00 0.00 H +ATOM 3577 CA ALA D 62 13.469 -12.702 -5.809 1.00 0.00 C +ATOM 3578 HA ALA D 62 12.888 -12.301 -6.771 1.00 0.00 H +ATOM 3579 C ALA D 62 13.629 -14.197 -6.101 1.00 0.00 C +ATOM 3580 O ALA D 62 13.540 -14.634 -7.254 1.00 0.00 O +ATOM 3581 CB ALA D 62 14.830 -12.031 -5.669 1.00 0.00 C +ATOM 3582 HB1 ALA D 62 15.517 -12.633 -4.899 1.00 0.00 H +ATOM 3583 HB2 ALA D 62 14.569 -10.908 -5.386 1.00 0.00 H +ATOM 3584 HB3 ALA D 62 15.557 -11.989 -6.613 1.00 0.00 H +ATOM 3585 N ALA D 63 13.827 -14.992 -5.030 1.00 0.00 N +ATOM 3586 H ALA D 63 14.015 -14.579 -3.944 1.00 0.00 H +ATOM 3587 CA ALA D 63 13.976 -16.432 -5.186 1.00 0.00 C +ATOM 3588 HA ALA D 63 14.867 -16.607 -5.950 1.00 0.00 H +ATOM 3589 C ALA D 63 12.707 -17.055 -5.711 1.00 0.00 C +ATOM 3590 O ALA D 63 12.748 -17.868 -6.619 1.00 0.00 O +ATOM 3591 CB ALA D 63 14.457 -17.132 -3.928 1.00 0.00 C +ATOM 3592 HB1 ALA D 63 15.408 -16.665 -3.386 1.00 0.00 H +ATOM 3593 HB2 ALA D 63 13.667 -17.278 -3.037 1.00 0.00 H +ATOM 3594 HB3 ALA D 63 14.537 -18.294 -4.206 1.00 0.00 H +ATOM 3595 N LEU D 64 11.579 -16.676 -5.160 1.00 0.00 N +ATOM 3596 H LEU D 64 11.557 -16.151 -4.108 1.00 0.00 H +ATOM 3597 CA LEU D 64 10.304 -17.201 -5.589 1.00 0.00 C +ATOM 3598 HA LEU D 64 10.346 -18.391 -5.569 1.00 0.00 H +ATOM 3599 C LEU D 64 10.001 -16.933 -7.061 1.00 0.00 C +ATOM 3600 O LEU D 64 9.519 -17.793 -7.784 1.00 0.00 O +ATOM 3601 CB LEU D 64 9.260 -16.423 -4.806 1.00 0.00 C +ATOM 3602 HB2 LEU D 64 9.249 -15.539 -5.608 1.00 0.00 H +ATOM 3603 HB3 LEU D 64 8.932 -15.545 -4.063 1.00 0.00 H +ATOM 3604 CG LEU D 64 8.243 -17.269 -4.119 1.00 0.00 C +ATOM 3605 HG LEU D 64 7.360 -17.696 -4.799 1.00 0.00 H +ATOM 3606 CD1 LEU D 64 8.963 -18.508 -3.649 1.00 0.00 C +ATOM 3607 HD11 LEU D 64 8.511 -19.067 -2.683 1.00 0.00 H +ATOM 3608 HD12 LEU D 64 8.777 -19.395 -4.437 1.00 0.00 H +ATOM 3609 HD13 LEU D 64 10.093 -18.494 -3.255 1.00 0.00 H +ATOM 3610 CD2 LEU D 64 7.723 -16.515 -2.899 1.00 0.00 C +ATOM 3611 HD21 LEU D 64 6.547 -16.494 -3.139 1.00 0.00 H +ATOM 3612 HD22 LEU D 64 7.856 -15.436 -2.390 1.00 0.00 H +ATOM 3613 HD23 LEU D 64 7.696 -17.329 -2.024 1.00 0.00 H +ATOM 3614 N LEU D 65 10.247 -15.707 -7.490 1.00 0.00 N +ATOM 3615 H LEU D 65 10.988 -14.943 -6.978 1.00 0.00 H +ATOM 3616 CA LEU D 65 9.985 -15.302 -8.857 1.00 0.00 C +ATOM 3617 HA LEU D 65 8.855 -15.601 -9.075 1.00 0.00 H +ATOM 3618 C LEU D 65 10.904 -16.016 -9.814 1.00 0.00 C +ATOM 3619 O LEU D 65 10.524 -16.371 -10.930 1.00 0.00 O +ATOM 3620 CB LEU D 65 10.106 -13.753 -9.012 1.00 0.00 C +ATOM 3621 HB2 LEU D 65 10.162 -13.521 -10.180 1.00 0.00 H +ATOM 3622 HB3 LEU D 65 11.153 -13.412 -8.577 1.00 0.00 H +ATOM 3623 CG LEU D 65 8.902 -12.929 -8.489 1.00 0.00 C +ATOM 3624 HG LEU D 65 8.384 -13.492 -7.575 1.00 0.00 H +ATOM 3625 CD1 LEU D 65 9.327 -11.494 -8.156 1.00 0.00 C +ATOM 3626 HD11 LEU D 65 9.478 -11.474 -6.975 1.00 0.00 H +ATOM 3627 HD12 LEU D 65 8.464 -10.706 -8.401 1.00 0.00 H +ATOM 3628 HD13 LEU D 65 10.359 -11.139 -8.630 1.00 0.00 H +ATOM 3629 CD2 LEU D 65 7.799 -12.898 -9.541 1.00 0.00 C +ATOM 3630 HD21 LEU D 65 8.070 -12.359 -10.564 1.00 0.00 H +ATOM 3631 HD22 LEU D 65 7.472 -13.969 -9.963 1.00 0.00 H +ATOM 3632 HD23 LEU D 65 6.827 -12.362 -9.096 1.00 0.00 H +ATOM 3633 N ALA D 66 12.133 -16.213 -9.371 1.00 0.00 N +ATOM 3634 H ALA D 66 12.569 -16.013 -8.297 1.00 0.00 H +ATOM 3635 CA ALA D 66 13.077 -16.890 -10.216 1.00 0.00 C +ATOM 3636 HA ALA D 66 13.112 -16.226 -11.201 1.00 0.00 H +ATOM 3637 C ALA D 66 12.556 -18.251 -10.525 1.00 0.00 C +ATOM 3638 O ALA D 66 12.586 -18.712 -11.659 1.00 0.00 O +ATOM 3639 CB ALA D 66 14.437 -16.987 -9.555 1.00 0.00 C +ATOM 3640 HB1 ALA D 66 15.167 -17.523 -10.333 1.00 0.00 H +ATOM 3641 HB2 ALA D 66 14.574 -17.733 -8.635 1.00 0.00 H +ATOM 3642 HB3 ALA D 66 14.818 -15.877 -9.416 1.00 0.00 H +ATOM 3643 N LYS D 67 12.062 -18.896 -9.489 1.00 0.00 N +ATOM 3644 H LYS D 67 12.286 -18.669 -8.352 1.00 0.00 H +ATOM 3645 CA LYS D 67 11.516 -20.225 -9.627 1.00 0.00 C +ATOM 3646 HA LYS D 67 12.217 -21.017 -10.190 1.00 0.00 H +ATOM 3647 C LYS D 67 10.283 -20.255 -10.537 1.00 0.00 C +ATOM 3648 O LYS D 67 10.148 -21.115 -11.400 1.00 0.00 O +ATOM 3649 CB LYS D 67 11.234 -20.878 -8.260 1.00 0.00 C +ATOM 3650 HB2 LYS D 67 10.558 -21.863 -8.408 1.00 0.00 H +ATOM 3651 HB3 LYS D 67 10.486 -20.308 -7.528 1.00 0.00 H +ATOM 3652 CG LYS D 67 12.526 -21.372 -7.570 1.00 0.00 C +ATOM 3653 HG2 LYS D 67 13.506 -20.769 -7.858 1.00 0.00 H +ATOM 3654 HG3 LYS D 67 12.741 -22.408 -8.153 1.00 0.00 H +ATOM 3655 CD LYS D 67 12.407 -21.770 -6.090 1.00 0.00 C +ATOM 3656 HD2 LYS D 67 11.562 -22.619 -5.983 1.00 0.00 H +ATOM 3657 HD3 LYS D 67 11.903 -20.889 -5.466 1.00 0.00 H +ATOM 3658 CE LYS D 67 13.739 -22.165 -5.426 1.00 0.00 C +ATOM 3659 HE2 LYS D 67 13.854 -23.277 -5.879 1.00 0.00 H +ATOM 3660 HE3 LYS D 67 14.668 -21.548 -5.828 1.00 0.00 H +ATOM 3661 NZ LYS D 67 13.692 -22.120 -3.951 1.00 0.00 N +ATOM 3662 HZ1 LYS D 67 14.603 -22.839 -3.694 1.00 0.00 H +ATOM 3663 HZ2 LYS D 67 12.888 -22.921 -3.535 1.00 0.00 H +ATOM 3664 HZ3 LYS D 67 13.292 -21.182 -3.332 1.00 0.00 H +ATOM 3665 N ILE D 68 9.380 -19.322 -10.331 1.00 0.00 N +ATOM 3666 H ILE D 68 9.686 -18.468 -9.582 1.00 0.00 H +ATOM 3667 CA ILE D 68 8.168 -19.251 -11.122 1.00 0.00 C +ATOM 3668 HA ILE D 68 7.635 -20.322 -11.124 1.00 0.00 H +ATOM 3669 C ILE D 68 8.491 -19.021 -12.608 1.00 0.00 C +ATOM 3670 O ILE D 68 7.870 -19.594 -13.506 1.00 0.00 O +ATOM 3671 CB ILE D 68 7.252 -18.122 -10.549 1.00 0.00 C +ATOM 3672 HB ILE D 68 7.863 -17.105 -10.521 1.00 0.00 H +ATOM 3673 CG1 ILE D 68 6.691 -18.433 -9.160 1.00 0.00 C +ATOM 3674 HG12 ILE D 68 7.562 -19.067 -8.656 1.00 0.00 H +ATOM 3675 HG13 ILE D 68 5.873 -19.250 -8.825 1.00 0.00 H +ATOM 3676 CG2 ILE D 68 6.121 -17.748 -11.492 1.00 0.00 C +ATOM 3677 HG21 ILE D 68 4.971 -17.674 -11.175 1.00 0.00 H +ATOM 3678 HG22 ILE D 68 6.285 -16.730 -12.091 1.00 0.00 H +ATOM 3679 HG23 ILE D 68 6.034 -18.650 -12.274 1.00 0.00 H +ATOM 3680 CD1 ILE D 68 5.772 -17.319 -8.637 1.00 0.00 C +ATOM 3681 HD11 ILE D 68 6.407 -16.311 -8.726 1.00 0.00 H +ATOM 3682 HD12 ILE D 68 5.752 -17.552 -7.466 1.00 0.00 H +ATOM 3683 HD13 ILE D 68 4.759 -16.999 -9.171 1.00 0.00 H +ATOM 3684 N LEU D 69 9.462 -18.170 -12.867 1.00 0.00 N +ATOM 3685 H LEU D 69 10.284 -17.922 -12.063 1.00 0.00 H +ATOM 3686 CA LEU D 69 9.830 -17.859 -14.241 1.00 0.00 C +ATOM 3687 HA LEU D 69 8.885 -18.060 -14.927 1.00 0.00 H +ATOM 3688 C LEU D 69 10.870 -18.779 -14.815 1.00 0.00 C +ATOM 3689 O LEU D 69 11.289 -18.636 -15.971 1.00 0.00 O +ATOM 3690 CB LEU D 69 10.400 -16.449 -14.291 1.00 0.00 C +ATOM 3691 HB2 LEU D 69 10.806 -16.253 -15.396 1.00 0.00 H +ATOM 3692 HB3 LEU D 69 11.358 -16.325 -13.597 1.00 0.00 H +ATOM 3693 CG LEU D 69 9.363 -15.434 -13.885 1.00 0.00 C +ATOM 3694 HG LEU D 69 8.727 -15.634 -12.897 1.00 0.00 H +ATOM 3695 CD1 LEU D 69 10.032 -14.095 -13.622 1.00 0.00 C +ATOM 3696 HD11 LEU D 69 11.023 -13.790 -14.202 1.00 0.00 H +ATOM 3697 HD12 LEU D 69 10.394 -14.138 -12.482 1.00 0.00 H +ATOM 3698 HD13 LEU D 69 9.295 -13.152 -13.661 1.00 0.00 H +ATOM 3699 CD2 LEU D 69 8.331 -15.297 -14.996 1.00 0.00 C +ATOM 3700 HD21 LEU D 69 8.133 -16.086 -15.866 1.00 0.00 H +ATOM 3701 HD22 LEU D 69 7.276 -15.071 -14.481 1.00 0.00 H +ATOM 3702 HD23 LEU D 69 8.609 -14.316 -15.603 1.00 0.00 H +ATOM 3703 N LYS D 70 11.303 -19.707 -13.987 1.00 0.00 N +ATOM 3704 H LYS D 70 11.090 -20.057 -12.881 1.00 0.00 H +ATOM 3705 CA LYS D 70 12.329 -20.630 -14.371 1.00 0.00 C +ATOM 3706 HA LYS D 70 12.840 -21.243 -13.477 1.00 0.00 H +ATOM 3707 C LYS D 70 13.615 -19.993 -14.903 1.00 0.00 C +ATOM 3708 O LYS D 70 14.072 -20.324 -15.998 1.00 0.00 O +ATOM 3709 CB LYS D 70 11.920 -21.809 -15.216 1.00 0.00 C +ATOM 3710 HB2 LYS D 70 12.766 -22.653 -15.095 1.00 0.00 H +ATOM 3711 HB3 LYS D 70 12.059 -21.673 -16.405 1.00 0.00 H +ATOM 3712 CG LYS D 70 10.565 -22.379 -14.873 1.00 0.00 C +ATOM 3713 HG2 LYS D 70 10.723 -22.857 -13.789 1.00 0.00 H +ATOM 3714 HG3 LYS D 70 9.607 -21.679 -14.753 1.00 0.00 H +ATOM 3715 CD LYS D 70 10.073 -23.293 -15.980 1.00 0.00 C +ATOM 3716 HD2 LYS D 70 10.912 -24.130 -16.189 1.00 0.00 H +ATOM 3717 HD3 LYS D 70 10.034 -22.887 -17.102 1.00 0.00 H +ATOM 3718 CE LYS D 70 8.868 -24.138 -15.607 1.00 0.00 C +ATOM 3719 HE2 LYS D 70 7.733 -23.784 -15.560 1.00 0.00 H +ATOM 3720 HE3 LYS D 70 8.977 -25.001 -16.433 1.00 0.00 H +ATOM 3721 NZ LYS D 70 8.944 -24.688 -14.247 1.00 0.00 N +ATOM 3722 HZ1 LYS D 70 9.969 -25.054 -13.745 1.00 0.00 H +ATOM 3723 HZ2 LYS D 70 8.334 -24.153 -13.365 1.00 0.00 H +ATOM 3724 HZ3 LYS D 70 8.350 -25.736 -14.268 1.00 0.00 H +ATOM 3725 N VAL D 71 14.217 -19.107 -14.122 1.00 0.00 N +ATOM 3726 H VAL D 71 14.073 -19.470 -13.003 1.00 0.00 H +ATOM 3727 CA VAL D 71 15.498 -18.502 -14.484 1.00 0.00 C +ATOM 3728 HA VAL D 71 16.133 -19.299 -15.114 1.00 0.00 H +ATOM 3729 C VAL D 71 16.317 -18.525 -13.202 1.00 0.00 C +ATOM 3730 O VAL D 71 15.832 -19.003 -12.187 1.00 0.00 O +ATOM 3731 CB VAL D 71 15.409 -17.076 -14.948 1.00 0.00 C +ATOM 3732 HB VAL D 71 16.468 -16.574 -15.147 1.00 0.00 H +ATOM 3733 CG1 VAL D 71 14.714 -17.003 -16.294 1.00 0.00 C +ATOM 3734 HG11 VAL D 71 13.536 -16.859 -16.398 1.00 0.00 H +ATOM 3735 HG12 VAL D 71 15.041 -17.938 -16.966 1.00 0.00 H +ATOM 3736 HG13 VAL D 71 15.150 -16.148 -17.011 1.00 0.00 H +ATOM 3737 CG2 VAL D 71 14.641 -16.277 -13.907 1.00 0.00 C +ATOM 3738 HG21 VAL D 71 14.388 -15.166 -14.249 1.00 0.00 H +ATOM 3739 HG22 VAL D 71 13.582 -16.761 -13.639 1.00 0.00 H +ATOM 3740 HG23 VAL D 71 15.300 -16.114 -12.931 1.00 0.00 H +ATOM 3741 N SER D 72 17.515 -18.018 -13.175 1.00 0.00 N +ATOM 3742 H SER D 72 18.277 -18.267 -14.046 1.00 0.00 H +ATOM 3743 CA SER D 72 18.158 -18.024 -11.897 1.00 0.00 C +ATOM 3744 HA SER D 72 17.834 -18.990 -11.270 1.00 0.00 H +ATOM 3745 C SER D 72 18.019 -16.587 -11.529 1.00 0.00 C +ATOM 3746 O SER D 72 17.885 -15.765 -12.432 1.00 0.00 O +ATOM 3747 CB SER D 72 19.621 -18.359 -11.950 1.00 0.00 C +ATOM 3748 HB2 SER D 72 19.869 -19.421 -12.461 1.00 0.00 H +ATOM 3749 HB3 SER D 72 20.326 -18.525 -11.009 1.00 0.00 H +ATOM 3750 OG SER D 72 20.285 -17.366 -12.697 1.00 0.00 O +ATOM 3751 HG SER D 72 21.153 -17.388 -13.503 1.00 0.00 H +ATOM 3752 N VAL D 73 18.067 -16.273 -10.233 1.00 0.00 N +ATOM 3753 H VAL D 73 18.517 -17.098 -9.522 1.00 0.00 H +ATOM 3754 CA VAL D 73 17.963 -14.909 -9.730 1.00 0.00 C +ATOM 3755 HA VAL D 73 16.940 -14.415 -10.071 1.00 0.00 H +ATOM 3756 C VAL D 73 18.980 -13.990 -10.414 1.00 0.00 C +ATOM 3757 O VAL D 73 18.677 -12.828 -10.707 1.00 0.00 O +ATOM 3758 CB VAL D 73 18.226 -14.864 -8.203 1.00 0.00 C +ATOM 3759 HB VAL D 73 19.227 -15.396 -7.839 1.00 0.00 H +ATOM 3760 CG1 VAL D 73 18.375 -13.423 -7.724 1.00 0.00 C +ATOM 3761 HG11 VAL D 73 18.763 -13.425 -6.597 1.00 0.00 H +ATOM 3762 HG12 VAL D 73 17.392 -12.755 -7.819 1.00 0.00 H +ATOM 3763 HG13 VAL D 73 19.217 -12.774 -8.263 1.00 0.00 H +ATOM 3764 CG2 VAL D 73 17.118 -15.563 -7.423 1.00 0.00 C +ATOM 3765 HG21 VAL D 73 16.949 -15.098 -6.332 1.00 0.00 H +ATOM 3766 HG22 VAL D 73 16.037 -15.274 -7.832 1.00 0.00 H +ATOM 3767 HG23 VAL D 73 17.545 -16.645 -7.192 1.00 0.00 H +ATOM 3768 N GLU D 74 20.212 -14.485 -10.661 1.00 0.00 N +ATOM 3769 H GLU D 74 20.302 -15.328 -9.845 1.00 0.00 H +ATOM 3770 CA GLU D 74 21.205 -13.610 -11.287 1.00 0.00 C +ATOM 3771 HA GLU D 74 21.305 -12.623 -10.636 1.00 0.00 H +ATOM 3772 C GLU D 74 20.885 -13.129 -12.686 1.00 0.00 C +ATOM 3773 O GLU D 74 21.525 -12.209 -13.178 1.00 0.00 O +ATOM 3774 CB GLU D 74 22.645 -14.040 -11.171 1.00 0.00 C +ATOM 3775 HB2 GLU D 74 23.302 -13.365 -11.918 1.00 0.00 H +ATOM 3776 HB3 GLU D 74 23.407 -14.086 -10.254 1.00 0.00 H +ATOM 3777 CG GLU D 74 22.823 -15.403 -11.796 1.00 0.00 C +ATOM 3778 HG2 GLU D 74 23.989 -15.670 -11.890 1.00 0.00 H +ATOM 3779 HG3 GLU D 74 22.497 -15.403 -12.942 1.00 0.00 H +ATOM 3780 CD GLU D 74 22.619 -16.485 -10.785 1.00 0.00 C +ATOM 3781 OE1 GLU D 74 21.805 -16.154 -9.808 1.00 0.00 O +ATOM 3782 OE2 GLU D 74 23.175 -17.559 -10.867 1.00 0.00 O +ATOM 3783 N GLU D 75 19.909 -13.715 -13.340 1.00 0.00 N +ATOM 3784 H GLU D 75 19.621 -14.856 -13.189 1.00 0.00 H +ATOM 3785 CA GLU D 75 19.582 -13.218 -14.652 1.00 0.00 C +ATOM 3786 HA GLU D 75 20.473 -12.764 -15.319 1.00 0.00 H +ATOM 3787 C GLU D 75 18.862 -11.893 -14.541 1.00 0.00 C +ATOM 3788 O GLU D 75 18.774 -11.165 -15.518 1.00 0.00 O +ATOM 3789 CB GLU D 75 18.754 -14.170 -15.409 1.00 0.00 C +ATOM 3790 HB2 GLU D 75 17.709 -14.312 -14.852 1.00 0.00 H +ATOM 3791 HB3 GLU D 75 18.602 -13.728 -16.508 1.00 0.00 H +ATOM 3792 CG GLU D 75 19.631 -15.343 -15.697 1.00 0.00 C +ATOM 3793 HG2 GLU D 75 20.539 -14.632 -16.041 1.00 0.00 H +ATOM 3794 HG3 GLU D 75 20.433 -16.238 -15.671 1.00 0.00 H +ATOM 3795 CD GLU D 75 18.848 -16.334 -16.415 1.00 0.00 C +ATOM 3796 OE1 GLU D 75 18.284 -16.063 -17.454 1.00 0.00 O +ATOM 3797 OE2 GLU D 75 18.809 -17.512 -15.826 1.00 0.00 O +ATOM 3798 N PHE D 76 18.344 -11.559 -13.343 1.00 0.00 N +ATOM 3799 H PHE D 76 18.100 -12.423 -12.585 1.00 0.00 H +ATOM 3800 CA PHE D 76 17.672 -10.273 -13.163 1.00 0.00 C +ATOM 3801 HA PHE D 76 18.106 -9.629 -14.064 1.00 0.00 H +ATOM 3802 C PHE D 76 18.333 -9.450 -12.093 1.00 0.00 C +ATOM 3803 O PHE D 76 18.338 -8.230 -12.163 1.00 0.00 O +ATOM 3804 CB PHE D 76 16.143 -10.271 -13.003 1.00 0.00 C +ATOM 3805 HB2 PHE D 76 15.609 -9.289 -12.614 1.00 0.00 H +ATOM 3806 HB3 PHE D 76 15.951 -10.400 -14.167 1.00 0.00 H +ATOM 3807 CG PHE D 76 15.604 -11.157 -11.912 1.00 0.00 C +ATOM 3808 CD1 PHE D 76 15.309 -12.493 -12.167 1.00 0.00 C +ATOM 3809 HD1 PHE D 76 15.440 -12.943 -13.256 1.00 0.00 H +ATOM 3810 CD2 PHE D 76 15.356 -10.690 -10.631 1.00 0.00 C +ATOM 3811 HD2 PHE D 76 15.625 -9.579 -10.323 1.00 0.00 H +ATOM 3812 CE1 PHE D 76 14.798 -13.368 -11.205 1.00 0.00 C +ATOM 3813 HE1 PHE D 76 14.958 -14.514 -11.427 1.00 0.00 H +ATOM 3814 CE2 PHE D 76 14.838 -11.555 -9.654 1.00 0.00 C +ATOM 3815 HE2 PHE D 76 14.796 -11.110 -8.561 1.00 0.00 H +ATOM 3816 CZ PHE D 76 14.557 -12.888 -9.926 1.00 0.00 C +ATOM 3817 HZ PHE D 76 14.336 -13.516 -8.954 1.00 0.00 H +ATOM 3818 N SER D 77 18.899 -10.103 -11.100 1.00 0.00 N +ATOM 3819 H SER D 77 19.460 -11.131 -11.002 1.00 0.00 H +ATOM 3820 CA SER D 77 19.531 -9.349 -10.062 1.00 0.00 C +ATOM 3821 HA SER D 77 19.779 -8.192 -10.172 1.00 0.00 H +ATOM 3822 C SER D 77 20.751 -9.998 -9.528 1.00 0.00 C +ATOM 3823 O SER D 77 20.718 -10.763 -8.574 1.00 0.00 O +ATOM 3824 CB SER D 77 18.605 -9.106 -8.901 1.00 0.00 C +ATOM 3825 HB2 SER D 77 17.643 -8.409 -9.024 1.00 0.00 H +ATOM 3826 HB3 SER D 77 18.148 -10.151 -8.558 1.00 0.00 H +ATOM 3827 OG SER D 77 19.309 -8.475 -7.861 1.00 0.00 O +ATOM 3828 HG SER D 77 19.242 -7.466 -7.244 1.00 0.00 H +ATOM 3829 N PRO D 78 21.827 -9.681 -10.111 1.00 0.00 N +ATOM 3830 CA PRO D 78 23.073 -10.229 -9.656 1.00 0.00 C +ATOM 3831 HA PRO D 78 23.320 -11.364 -9.913 1.00 0.00 H +ATOM 3832 C PRO D 78 23.392 -9.852 -8.236 1.00 0.00 C +ATOM 3833 O PRO D 78 23.977 -10.629 -7.495 1.00 0.00 O +ATOM 3834 CB PRO D 78 24.126 -9.606 -10.536 1.00 0.00 C +ATOM 3835 HB2 PRO D 78 24.996 -8.811 -10.779 1.00 0.00 H +ATOM 3836 HB3 PRO D 78 24.994 -10.316 -10.104 1.00 0.00 H +ATOM 3837 CG PRO D 78 23.397 -9.109 -11.784 1.00 0.00 C +ATOM 3838 HG2 PRO D 78 23.884 -9.706 -12.713 1.00 0.00 H +ATOM 3839 HG3 PRO D 78 23.624 -7.978 -12.120 1.00 0.00 H +ATOM 3840 CD PRO D 78 21.905 -9.190 -11.501 1.00 0.00 C +ATOM 3841 HD2 PRO D 78 21.342 -8.165 -11.646 1.00 0.00 H +ATOM 3842 HD3 PRO D 78 21.665 -9.646 -12.585 1.00 0.00 H +ATOM 3843 N SER D 79 23.035 -8.663 -7.840 1.00 0.00 N +ATOM 3844 H SER D 79 23.116 -7.754 -8.605 1.00 0.00 H +ATOM 3845 CA SER D 79 23.337 -8.273 -6.481 1.00 0.00 C +ATOM 3846 HA SER D 79 24.522 -8.298 -6.326 1.00 0.00 H +ATOM 3847 C SER D 79 22.567 -9.092 -5.418 1.00 0.00 C +ATOM 3848 O SER D 79 23.127 -9.472 -4.387 1.00 0.00 O +ATOM 3849 CB SER D 79 23.143 -6.795 -6.288 1.00 0.00 C +ATOM 3850 HB2 SER D 79 23.857 -6.078 -6.925 1.00 0.00 H +ATOM 3851 HB3 SER D 79 23.418 -6.435 -5.178 1.00 0.00 H +ATOM 3852 OG SER D 79 21.795 -6.471 -6.554 1.00 0.00 O +ATOM 3853 HG SER D 79 21.061 -5.673 -6.077 1.00 0.00 H +ATOM 3854 N ILE D 80 21.280 -9.364 -5.653 1.00 0.00 N +ATOM 3855 H ILE D 80 20.832 -8.618 -6.444 1.00 0.00 H +ATOM 3856 CA ILE D 80 20.527 -10.159 -4.689 1.00 0.00 C +ATOM 3857 HA ILE D 80 20.816 -9.621 -3.669 1.00 0.00 H +ATOM 3858 C ILE D 80 21.095 -11.615 -4.708 1.00 0.00 C +ATOM 3859 O ILE D 80 21.195 -12.282 -3.674 1.00 0.00 O +ATOM 3860 CB ILE D 80 19.009 -10.104 -4.954 1.00 0.00 C +ATOM 3861 HB ILE D 80 18.711 -10.260 -6.096 1.00 0.00 H +ATOM 3862 CG1 ILE D 80 18.466 -8.763 -4.494 1.00 0.00 C +ATOM 3863 HG12 ILE D 80 18.821 -7.687 -4.886 1.00 0.00 H +ATOM 3864 HG13 ILE D 80 18.728 -8.625 -3.337 1.00 0.00 H +ATOM 3865 CG2 ILE D 80 18.284 -11.217 -4.209 1.00 0.00 C +ATOM 3866 HG21 ILE D 80 18.003 -12.159 -4.882 1.00 0.00 H +ATOM 3867 HG22 ILE D 80 18.883 -11.501 -3.218 1.00 0.00 H +ATOM 3868 HG23 ILE D 80 17.276 -10.789 -3.748 1.00 0.00 H +ATOM 3869 CD1 ILE D 80 16.962 -8.630 -4.693 1.00 0.00 C +ATOM 3870 HD11 ILE D 80 16.261 -9.480 -5.133 1.00 0.00 H +ATOM 3871 HD12 ILE D 80 16.868 -7.751 -5.502 1.00 0.00 H +ATOM 3872 HD13 ILE D 80 16.615 -8.112 -3.670 1.00 0.00 H +ATOM 3873 N ALA D 81 21.456 -12.098 -5.922 1.00 0.00 N +ATOM 3874 H ALA D 81 21.452 -11.369 -6.846 1.00 0.00 H +ATOM 3875 CA ALA D 81 22.028 -13.439 -6.072 1.00 0.00 C +ATOM 3876 HA ALA D 81 21.131 -14.145 -5.747 1.00 0.00 H +ATOM 3877 C ALA D 81 23.255 -13.564 -5.177 1.00 0.00 C +ATOM 3878 O ALA D 81 23.488 -14.568 -4.519 1.00 0.00 O +ATOM 3879 CB ALA D 81 22.384 -13.723 -7.532 1.00 0.00 C +ATOM 3880 HB1 ALA D 81 21.649 -14.503 -8.048 1.00 0.00 H +ATOM 3881 HB2 ALA D 81 23.437 -14.301 -7.527 1.00 0.00 H +ATOM 3882 HB3 ALA D 81 22.715 -12.825 -8.234 1.00 0.00 H +ATOM 3883 N ARG D 82 24.036 -12.517 -5.146 1.00 0.00 N +ATOM 3884 H ARG D 82 23.975 -11.566 -5.836 1.00 0.00 H +ATOM 3885 CA ARG D 82 25.230 -12.522 -4.340 1.00 0.00 C +ATOM 3886 HA ARG D 82 25.766 -13.563 -4.576 1.00 0.00 H +ATOM 3887 C ARG D 82 24.950 -12.428 -2.868 1.00 0.00 C +ATOM 3888 O ARG D 82 25.638 -13.044 -2.066 1.00 0.00 O +ATOM 3889 CB ARG D 82 26.316 -11.581 -4.895 1.00 0.00 C +ATOM 3890 HB2 ARG D 82 26.069 -10.685 -5.647 1.00 0.00 H +ATOM 3891 HB3 ARG D 82 27.072 -12.167 -5.619 1.00 0.00 H +ATOM 3892 CG ARG D 82 27.239 -10.914 -3.874 1.00 0.00 C +ATOM 3893 HG2 ARG D 82 27.760 -11.738 -3.182 1.00 0.00 H +ATOM 3894 HG3 ARG D 82 26.742 -10.091 -3.163 1.00 0.00 H +ATOM 3895 CD ARG D 82 28.390 -10.091 -4.512 1.00 0.00 C +ATOM 3896 HD2 ARG D 82 27.866 -9.018 -4.556 1.00 0.00 H +ATOM 3897 HD3 ARG D 82 28.961 -10.008 -5.563 1.00 0.00 H +ATOM 3898 NE ARG D 82 29.661 -10.174 -3.728 1.00 0.00 N +ATOM 3899 HE ARG D 82 29.810 -9.245 -2.999 1.00 0.00 H +ATOM 3900 CZ ARG D 82 30.790 -10.922 -3.978 1.00 0.00 C +ATOM 3901 NH1 ARG D 82 30.855 -11.706 -5.050 1.00 0.00 N +ATOM 3902 HH11 ARG D 82 31.292 -11.356 -6.103 1.00 0.00 H +ATOM 3903 HH12 ARG D 82 30.830 -12.895 -5.023 1.00 0.00 H +ATOM 3904 NH2 ARG D 82 31.845 -10.878 -3.161 1.00 0.00 N +ATOM 3905 HH21 ARG D 82 32.190 -11.645 -2.319 1.00 0.00 H +ATOM 3906 HH22 ARG D 82 32.671 -10.030 -3.289 1.00 0.00 H +ATOM 3907 N GLU D 83 23.932 -11.688 -2.493 1.00 0.00 N +ATOM 3908 H GLU D 83 24.159 -10.577 -2.850 1.00 0.00 H +ATOM 3909 CA GLU D 83 23.604 -11.598 -1.086 1.00 0.00 C +ATOM 3910 HA GLU D 83 24.564 -11.240 -0.473 1.00 0.00 H +ATOM 3911 C GLU D 83 23.113 -12.986 -0.609 1.00 0.00 C +ATOM 3912 O GLU D 83 23.411 -13.428 0.505 1.00 0.00 O +ATOM 3913 CB GLU D 83 22.527 -10.544 -0.934 1.00 0.00 C +ATOM 3914 HB2 GLU D 83 21.690 -10.417 -1.767 1.00 0.00 H +ATOM 3915 HB3 GLU D 83 23.078 -9.477 -0.940 1.00 0.00 H +ATOM 3916 CG GLU D 83 21.994 -10.384 0.477 1.00 0.00 C +ATOM 3917 HG2 GLU D 83 22.700 -11.139 1.062 1.00 0.00 H +ATOM 3918 HG3 GLU D 83 22.139 -9.354 1.066 1.00 0.00 H +ATOM 3919 CD GLU D 83 20.572 -9.918 0.403 1.00 0.00 C +ATOM 3920 OE1 GLU D 83 20.029 -9.659 -0.661 1.00 0.00 O +ATOM 3921 OE2 GLU D 83 19.989 -9.856 1.581 1.00 0.00 O +ATOM 3922 N ILE D 84 22.351 -13.674 -1.505 1.00 0.00 N +ATOM 3923 H ILE D 84 21.969 -12.919 -2.311 1.00 0.00 H +ATOM 3924 CA ILE D 84 21.828 -15.019 -1.238 1.00 0.00 C +ATOM 3925 HA ILE D 84 21.318 -14.923 -0.177 1.00 0.00 H +ATOM 3926 C ILE D 84 23.007 -15.993 -1.106 1.00 0.00 C +ATOM 3927 O ILE D 84 23.022 -16.855 -0.228 1.00 0.00 O +ATOM 3928 CB ILE D 84 20.831 -15.511 -2.268 1.00 0.00 C +ATOM 3929 HB ILE D 84 21.359 -15.330 -3.320 1.00 0.00 H +ATOM 3930 CG1 ILE D 84 19.504 -14.824 -2.065 1.00 0.00 C +ATOM 3931 HG12 ILE D 84 19.685 -13.665 -1.861 1.00 0.00 H +ATOM 3932 HG13 ILE D 84 18.845 -15.158 -1.130 1.00 0.00 H +ATOM 3933 CG2 ILE D 84 20.650 -17.016 -2.124 1.00 0.00 C +ATOM 3934 HG21 ILE D 84 20.429 -17.389 -1.006 1.00 0.00 H +ATOM 3935 HG22 ILE D 84 19.728 -17.389 -2.780 1.00 0.00 H +ATOM 3936 HG23 ILE D 84 21.668 -17.584 -2.378 1.00 0.00 H +ATOM 3937 CD1 ILE D 84 18.599 -14.994 -3.270 1.00 0.00 C +ATOM 3938 HD11 ILE D 84 17.800 -14.105 -3.281 1.00 0.00 H +ATOM 3939 HD12 ILE D 84 19.082 -14.955 -4.357 1.00 0.00 H +ATOM 3940 HD13 ILE D 84 17.863 -15.930 -3.383 1.00 0.00 H +ATOM 3941 N TYR D 85 24.022 -15.829 -1.971 1.00 0.00 N +ATOM 3942 H TYR D 85 24.310 -14.943 -2.694 1.00 0.00 H +ATOM 3943 CA TYR D 85 25.194 -16.675 -1.899 1.00 0.00 C +ATOM 3944 HA TYR D 85 24.812 -17.803 -1.895 1.00 0.00 H +ATOM 3945 C TYR D 85 25.968 -16.420 -0.587 1.00 0.00 C +ATOM 3946 O TYR D 85 26.432 -17.340 0.067 1.00 0.00 O +ATOM 3947 CB TYR D 85 26.105 -16.631 -3.183 1.00 0.00 C +ATOM 3948 HB2 TYR D 85 25.202 -17.019 -3.721 1.00 0.00 H +ATOM 3949 HB3 TYR D 85 26.534 -16.203 -4.151 1.00 0.00 H +ATOM 3950 CG TYR D 85 27.416 -17.304 -2.952 1.00 0.00 C +ATOM 3951 CD1 TYR D 85 27.443 -18.699 -2.845 1.00 0.00 C +ATOM 3952 HD1 TYR D 85 26.634 -19.512 -2.562 1.00 0.00 H +ATOM 3953 CD2 TYR D 85 28.581 -16.549 -2.800 1.00 0.00 C +ATOM 3954 HD2 TYR D 85 28.832 -15.417 -3.057 1.00 0.00 H +ATOM 3955 CE1 TYR D 85 28.604 -19.403 -2.403 1.00 0.00 C +ATOM 3956 HE1 TYR D 85 28.824 -20.567 -2.295 1.00 0.00 H +ATOM 3957 CE2 TYR D 85 29.738 -17.212 -2.545 1.00 0.00 C +ATOM 3958 HE2 TYR D 85 30.817 -16.724 -2.656 1.00 0.00 H +ATOM 3959 CZ TYR D 85 29.731 -18.607 -2.269 1.00 0.00 C +ATOM 3960 OH TYR D 85 30.907 -19.230 -2.137 1.00 0.00 O +ATOM 3961 HH TYR D 85 31.974 -19.736 -2.063 1.00 0.00 H +ATOM 3962 N GLU D 86 26.099 -15.195 -0.180 1.00 0.00 N +ATOM 3963 H GLU D 86 26.033 -14.196 -0.791 1.00 0.00 H +ATOM 3964 CA GLU D 86 26.820 -14.964 1.043 1.00 0.00 C +ATOM 3965 HA GLU D 86 27.858 -15.543 1.010 1.00 0.00 H +ATOM 3966 C GLU D 86 26.114 -15.494 2.279 1.00 0.00 C +ATOM 3967 O GLU D 86 26.767 -15.822 3.271 1.00 0.00 O +ATOM 3968 CB GLU D 86 27.055 -13.485 1.232 1.00 0.00 C +ATOM 3969 HB2 GLU D 86 27.734 -13.218 2.181 1.00 0.00 H +ATOM 3970 HB3 GLU D 86 26.070 -12.844 1.425 1.00 0.00 H +ATOM 3971 CG GLU D 86 28.090 -12.878 0.271 1.00 0.00 C +ATOM 3972 HG2 GLU D 86 28.252 -13.713 -0.558 1.00 0.00 H +ATOM 3973 HG3 GLU D 86 29.262 -12.681 0.443 1.00 0.00 H +ATOM 3974 CD GLU D 86 28.062 -11.358 0.330 1.00 0.00 C +ATOM 3975 OE1 GLU D 86 27.358 -10.740 1.106 1.00 0.00 O +ATOM 3976 OE2 GLU D 86 28.865 -10.776 -0.534 1.00 0.00 O +ATOM 3977 N MET D 87 24.762 -15.551 2.245 1.00 0.00 N +ATOM 3978 H MET D 87 24.093 -14.819 1.605 1.00 0.00 H +ATOM 3979 CA MET D 87 23.982 -16.058 3.391 1.00 0.00 C +ATOM 3980 HA MET D 87 24.528 -15.623 4.352 1.00 0.00 H +ATOM 3981 C MET D 87 24.210 -17.575 3.454 1.00 0.00 C +ATOM 3982 O MET D 87 24.361 -18.179 4.515 1.00 0.00 O +ATOM 3983 CB MET D 87 22.450 -15.737 3.293 1.00 0.00 C +ATOM 3984 HB2 MET D 87 22.211 -16.391 2.330 1.00 0.00 H +ATOM 3985 HB3 MET D 87 21.723 -16.098 4.159 1.00 0.00 H +ATOM 3986 CG MET D 87 22.072 -14.295 3.647 1.00 0.00 C +ATOM 3987 HG2 MET D 87 23.182 -14.030 3.998 1.00 0.00 H +ATOM 3988 HG3 MET D 87 21.761 -13.149 3.518 1.00 0.00 H +ATOM 3989 SD MET D 87 20.284 -13.979 3.621 1.00 0.00 S +ATOM 3990 CE MET D 87 19.890 -14.465 1.922 1.00 0.00 C +ATOM 3991 HE1 MET D 87 19.019 -14.985 1.316 1.00 0.00 H +ATOM 3992 HE2 MET D 87 20.937 -14.959 1.708 1.00 0.00 H +ATOM 3993 HE3 MET D 87 19.610 -13.306 1.791 1.00 0.00 H +ATOM 3994 N TYR D 88 24.292 -18.182 2.268 1.00 0.00 N +ATOM 3995 H TYR D 88 24.142 -17.625 1.238 1.00 0.00 H +ATOM 3996 CA TYR D 88 24.534 -19.611 2.087 1.00 0.00 C +ATOM 3997 HA TYR D 88 23.781 -20.234 2.757 1.00 0.00 H +ATOM 3998 C TYR D 88 25.904 -20.028 2.655 1.00 0.00 C +ATOM 3999 O TYR D 88 26.091 -21.123 3.181 1.00 0.00 O +ATOM 4000 CB TYR D 88 24.545 -19.869 0.608 1.00 0.00 C +ATOM 4001 HB2 TYR D 88 23.570 -19.503 0.027 1.00 0.00 H +ATOM 4002 HB3 TYR D 88 25.542 -19.532 0.045 1.00 0.00 H +ATOM 4003 CG TYR D 88 24.559 -21.301 0.329 1.00 0.00 C +ATOM 4004 CD1 TYR D 88 23.496 -22.060 0.791 1.00 0.00 C +ATOM 4005 HD1 TYR D 88 22.437 -21.690 1.169 1.00 0.00 H +ATOM 4006 CD2 TYR D 88 25.615 -21.890 -0.384 1.00 0.00 C +ATOM 4007 HD2 TYR D 88 26.766 -21.627 -0.535 1.00 0.00 H +ATOM 4008 CE1 TYR D 88 23.451 -23.425 0.576 1.00 0.00 C +ATOM 4009 HE1 TYR D 88 23.225 -24.189 1.456 1.00 0.00 H +ATOM 4010 CE2 TYR D 88 25.584 -23.262 -0.618 1.00 0.00 C +ATOM 4011 HE2 TYR D 88 26.506 -23.892 -1.031 1.00 0.00 H +ATOM 4012 CZ TYR D 88 24.492 -23.995 -0.159 1.00 0.00 C +ATOM 4013 OH TYR D 88 24.442 -25.327 -0.374 1.00 0.00 O +ATOM 4014 HH TYR D 88 24.756 -26.454 -0.553 1.00 0.00 H +ATOM 4015 N GLU D 89 26.865 -19.144 2.548 1.00 0.00 N +ATOM 4016 H GLU D 89 26.901 -18.113 1.974 1.00 0.00 H +ATOM 4017 CA GLU D 89 28.147 -19.473 3.089 1.00 0.00 C +ATOM 4018 HA GLU D 89 28.702 -20.406 2.597 1.00 0.00 H +ATOM 4019 C GLU D 89 28.032 -19.704 4.614 1.00 0.00 C +ATOM 4020 O GLU D 89 28.887 -20.373 5.179 1.00 0.00 O +ATOM 4021 CB GLU D 89 29.188 -18.345 2.897 1.00 0.00 C +ATOM 4022 HB2 GLU D 89 30.189 -18.676 3.471 1.00 0.00 H +ATOM 4023 HB3 GLU D 89 28.847 -17.362 3.466 1.00 0.00 H +ATOM 4024 CG GLU D 89 29.736 -18.081 1.479 1.00 0.00 C +ATOM 4025 HG2 GLU D 89 29.085 -18.149 0.487 1.00 0.00 H +ATOM 4026 HG3 GLU D 89 30.673 -18.808 1.309 1.00 0.00 H +ATOM 4027 CD GLU D 89 30.417 -16.717 1.402 1.00 0.00 C +ATOM 4028 OE1 GLU D 89 29.930 -15.854 2.265 1.00 0.00 O +ATOM 4029 OE2 GLU D 89 31.326 -16.455 0.633 1.00 0.00 O +ATOM 4030 N ALA D 90 27.000 -19.140 5.295 1.00 0.00 N +ATOM 4031 H ALA D 90 26.691 -18.070 4.895 1.00 0.00 H +ATOM 4032 CA ALA D 90 26.844 -19.309 6.752 1.00 0.00 C +ATOM 4033 HA ALA D 90 27.930 -19.531 7.206 1.00 0.00 H +ATOM 4034 C ALA D 90 26.131 -20.598 7.138 1.00 0.00 C +ATOM 4035 O ALA D 90 26.059 -20.932 8.320 1.00 0.00 O +ATOM 4036 CB ALA D 90 26.166 -18.108 7.390 1.00 0.00 C +ATOM 4037 HB1 ALA D 90 24.999 -18.131 7.136 1.00 0.00 H +ATOM 4038 HB2 ALA D 90 26.557 -18.283 8.501 1.00 0.00 H +ATOM 4039 HB3 ALA D 90 26.618 -17.048 7.097 1.00 0.00 H +ATOM 4040 N VAL D 91 25.590 -21.326 6.140 1.00 0.00 N +ATOM 4041 H VAL D 91 25.363 -20.775 5.122 1.00 0.00 H +ATOM 4042 CA VAL D 91 24.907 -22.593 6.423 1.00 0.00 C +ATOM 4043 HA VAL D 91 24.715 -22.696 7.589 1.00 0.00 H +ATOM 4044 C VAL D 91 25.812 -23.674 6.053 1.00 0.00 C +ATOM 4045 O VAL D 91 26.012 -24.602 6.815 1.00 0.00 O +ATOM 4046 CB VAL D 91 23.546 -22.844 5.801 1.00 0.00 C +ATOM 4047 HB VAL D 91 23.060 -23.851 6.227 1.00 0.00 H +ATOM 4048 CG1 VAL D 91 22.636 -21.656 6.031 1.00 0.00 C +ATOM 4049 HG11 VAL D 91 22.651 -21.367 7.180 1.00 0.00 H +ATOM 4050 HG12 VAL D 91 21.551 -22.061 5.731 1.00 0.00 H +ATOM 4051 HG13 VAL D 91 22.962 -20.658 5.480 1.00 0.00 H +ATOM 4052 CG2 VAL D 91 23.676 -23.144 4.316 1.00 0.00 C +ATOM 4053 HG21 VAL D 91 24.495 -22.870 3.498 1.00 0.00 H +ATOM 4054 HG22 VAL D 91 22.623 -22.946 3.780 1.00 0.00 H +ATOM 4055 HG23 VAL D 91 23.740 -24.342 4.187 1.00 0.00 H +ATOM 4056 N SER D 92 26.404 -23.553 4.876 1.00 0.00 N +ATOM 4057 H SER D 92 27.133 -22.615 4.790 1.00 0.00 H +ATOM 4058 CA SER D 92 27.345 -24.565 4.447 1.00 0.00 C +ATOM 4059 HA SER D 92 26.929 -25.667 4.654 1.00 0.00 H +ATOM 4060 C SER D 92 28.631 -24.551 5.327 1.00 0.00 C +ATOM 4061 O SER D 92 28.514 -24.485 6.607 1.00 0.00 O +ATOM 4062 CB SER D 92 27.649 -24.548 2.924 1.00 0.00 C +ATOM 4063 HB2 SER D 92 28.319 -25.537 2.935 1.00 0.00 H +ATOM 4064 HB3 SER D 92 27.019 -24.629 1.918 1.00 0.00 H +ATOM 4065 OG SER D 92 28.267 -23.331 2.542 1.00 0.00 O +ATOM 4066 HG SER D 92 29.285 -22.886 2.133 1.00 0.00 H +ATOM 4067 OXT SER D 92 29.701 -24.563 4.687 1.00 0.00 O +TER 4068 SER D 92 +END diff --git a/examples/Protein_DNA/fixed_C.gro b/examples/Protein_DNA/fixed_C.gro new file mode 100644 index 0000000..19c844b --- /dev/null +++ b/examples/Protein_DNA/fixed_C.gro @@ -0,0 +1,1354 @@ + Structure-Based gro file + 1352 + 1 PRO N 1 0.416 -1.192 2.113 + 1 PRO H2 2 0.394 -1.166 1.998 + 1 PRO H3 3 0.442 -1.081 2.153 + 1 PRO CA 4 0.527 -1.272 2.149 + 1 PRO HA 5 0.615 -1.206 2.197 + 1 PRO C 6 0.568 -1.343 2.024 + 1 PRO O 7 0.49 -1.351 1.929 + 1 PRO CB 8 0.469 -1.377 2.245 + 1 PRO HB2 9 0.547 -1.39 2.335 + 1 PRO HB3 10 0.445 -1.487 2.202 + 1 PRO CG 11 0.341 -1.318 2.3 + 1 PRO HG2 12 0.318 -1.252 2.398 + 1 PRO HG3 13 0.306 -1.42 2.353 + 1 PRO CD 14 0.299 -1.21 2.202 + 1 PRO HD2 15 0.185 -1.221 2.242 + 1 PRO HD3 16 0.233 -1.152 2.119 + 2 LEU N 17 0.687 -1.395 2.022 + 2 LEU H 18 0.745 -1.381 2.125 + 2 LEU CA 19 0.734 -1.472 1.908 + 2 LEU HA 20 0.669 -1.441 1.812 + 2 LEU C 21 0.677 -1.617 1.93 + 2 LEU O 22 0.626 -1.645 2.04 + 2 LEU CB 23 0.89 -1.478 1.911 + 2 LEU HB2 24 0.925 -1.534 1.812 + 2 LEU HB3 25 0.911 -1.534 2.014 + 2 LEU CG 26 0.96 -1.343 1.906 + 2 LEU HG 27 0.95 -1.287 2.011 + 2 LEU CD1 28 1.105 -1.362 1.866 + 2 LEU HD11 29 1.129 -1.295 1.772 + 2 LEU HD12 30 1.173 -1.459 1.851 + 2 LEU HD13 31 1.165 -1.307 1.954 + 2 LEU CD2 32 0.889 -1.26 1.8 + 2 LEU HD21 33 0.774 -1.264 1.768 + 2 LEU HD22 34 0.889 -1.151 1.849 + 2 LEU HD23 35 0.941 -1.254 1.693 + 3 THR N 36 0.687 -1.709 1.831 + 3 THR H 37 0.689 -1.659 1.724 + 3 THR CA 38 0.641 -1.847 1.842 + 3 THR HA 39 0.527 -1.844 1.88 + 3 THR C 40 0.738 -1.923 1.93 + 3 THR O 41 0.85 -1.878 1.953 + 3 THR CB 42 0.641 -1.914 1.704 + 3 THR HB 43 0.585 -2.02 1.696 + 3 THR OG1 44 0.774 -1.934 1.663 + 3 THR HG1 45 0.812 -1.96 1.553 + 3 THR CG2 46 0.566 -1.827 1.603 + 3 THR HG21 47 0.515 -1.719 1.613 + 3 THR HG22 48 0.615 -1.819 1.493 + 3 THR HG23 49 0.465 -1.885 1.573 + 4 GLN N 50 0.696 -2.036 1.978 + 4 GLN H 51 0.578 -2.051 1.99 + 4 GLN CA 52 0.779 -2.119 2.062 + 4 GLN HA 53 0.791 -2.058 2.163 + 4 GLN C 54 0.911 -2.158 1.991 + 4 GLN O 55 1.018 -2.158 2.052 + 4 GLN CB 56 0.695 -2.243 2.103 + 4 GLN HB2 57 0.682 -2.317 2.01 + 4 GLN HB3 58 0.583 -2.229 2.142 + 4 GLN CG 59 0.756 -2.333 2.216 + 4 GLN HG2 60 0.863 -2.372 2.184 + 4 GLN HG3 61 0.699 -2.436 2.239 + 4 GLN CD 62 0.764 -2.266 2.356 + 4 GLN OE1 63 0.851 -2.299 2.44 + 4 GLN NE2 64 0.674 -2.17 2.38 + 4 GLN HE21 65 0.701 -2.099 2.472 + 4 GLN HE22 66 0.556 -2.158 2.378 + 5 GLU N 67 0.903 -2.191 1.861 + 5 GLU H 68 0.801 -2.224 1.809 + 5 GLU CA 69 1.022 -2.228 1.787 + 5 GLU HA 70 1.054 -2.33 1.84 + 5 GLU C 71 1.116 -2.107 1.777 + 5 GLU O 72 1.236 -2.121 1.806 + 5 GLU CB 73 0.99 -2.288 1.648 + 5 GLU HB2 74 0.901 -2.369 1.645 + 5 GLU HB3 75 0.962 -2.207 1.565 + 5 GLU CG 76 1.108 -2.369 1.589 + 5 GLU HG2 77 1.133 -2.468 1.652 + 5 GLU HG3 78 1.206 -2.305 1.561 + 5 GLU CD 79 1.078 -2.434 1.457 + 5 GLU OE1 80 0.967 -2.439 1.409 + 5 GLU OE2 81 1.183 -2.486 1.399 + 6 GLN N 82 1.06 -1.985 1.753 + 6 GLN H 83 0.943 -1.981 1.765 + 6 GLN CA 84 1.14 -1.86 1.749 + 6 GLN HA 85 1.216 -1.882 1.66 + 6 GLN C 86 1.206 -1.838 1.887 + 6 GLN O 87 1.321 -1.797 1.898 + 6 GLN CB 88 1.058 -1.735 1.712 + 6 GLN HB2 89 0.952 -1.749 1.763 + 6 GLN HB3 90 1.133 -1.645 1.733 + 6 GLN CG 91 1.032 -1.729 1.562 + 6 GLN HG2 92 1.141 -1.701 1.519 + 6 GLN HG3 93 1.005 -1.816 1.485 + 6 GLN CD 94 0.94 -1.617 1.521 + 6 GLN OE1 95 0.839 -1.589 1.588 + 6 GLN NE2 96 0.973 -1.552 1.41 + 6 GLN HE21 97 0.885 -1.527 1.332 + 6 GLN HE22 98 1.065 -1.556 1.335 + 7 LEU N 99 1.133 -1.868 1.994 + 7 LEU H 100 1.027 -1.915 2.016 + 7 LEU CA 101 1.194 -1.85 2.126 + 7 LEU HA 102 1.259 -1.75 2.13 + 7 LEU C 103 1.311 -1.948 2.151 + 7 LEU O 104 1.411 -1.914 2.213 + 7 LEU CB 105 1.093 -1.852 2.24 + 7 LEU HB2 106 1.156 -1.825 2.338 + 7 LEU HB3 107 1.047 -1.961 2.259 + 7 LEU CG 108 0.991 -1.741 2.233 + 7 LEU HG 109 0.901 -1.746 2.155 + 7 LEU CD1 110 0.904 -1.749 2.358 + 7 LEU HD11 111 0.88 -1.853 2.412 + 7 LEU HD12 112 0.936 -1.683 2.453 + 7 LEU HD13 113 0.793 -1.706 2.342 + 7 LEU CD2 114 1.063 -1.607 2.229 + 7 LEU HD21 115 1.112 -1.571 2.127 + 7 LEU HD22 116 1.14 -1.593 2.319 + 7 LEU HD23 117 0.988 -1.519 2.264 + 8 GLU N 118 1.297 -2.07 2.102 + 8 GLU H 119 1.206 -2.112 2.038 + 8 GLU CA 120 1.399 -2.172 2.117 + 8 GLU HA 121 1.433 -2.191 2.229 + 8 GLU C 122 1.526 -2.133 2.042 + 8 GLU O 123 1.636 -2.145 2.093 + 8 GLU CB 124 1.344 -2.307 2.068 + 8 GLU HB2 125 1.318 -2.323 1.952 + 8 GLU HB3 126 1.438 -2.382 2.075 + 8 GLU CG 127 1.248 -2.367 2.171 + 8 GLU HG2 128 1.301 -2.45 2.24 + 8 GLU HG3 129 1.181 -2.296 2.241 + 8 GLU CD 130 1.146 -2.463 2.117 + 8 GLU OE1 131 1.169 -2.5 1.992 + 8 GLU OE2 132 1.051 -2.502 2.183 + 9 ASP N 133 1.505 -2.082 1.92 + 9 ASP H 134 1.405 -2.068 1.858 + 9 ASP CA 135 1.61 -2.035 1.832 + 9 ASP HA 136 1.695 -2.115 1.81 + 9 ASP C 137 1.69 -1.927 1.908 + 9 ASP O 138 1.813 -1.93 1.908 + 9 ASP CB 139 1.552 -1.978 1.701 + 9 ASP HB2 140 1.472 -1.89 1.693 + 9 ASP HB3 141 1.645 -1.922 1.653 + 9 ASP CG 142 1.508 -2.08 1.596 + 9 ASP OD1 143 1.514 -2.202 1.61 + 9 ASP OD2 144 1.462 -2.022 1.488 + 10 ALA N 145 1.619 -1.831 1.972 + 10 ALA H 146 1.502 -1.825 1.96 + 10 ALA CA 147 1.684 -1.725 2.049 + 10 ALA HA 148 1.752 -1.674 1.966 + 10 ALA C 149 1.759 -1.78 2.167 + 10 ALA O 150 1.865 -1.731 2.2 + 10 ALA CB 151 1.586 -1.617 2.094 + 10 ALA HB1 152 1.478 -1.623 2.044 + 10 ALA HB2 153 1.629 -1.517 2.044 + 10 ALA HB3 154 1.58 -1.608 2.213 + 11 ARG N 155 1.704 -1.884 2.233 + 11 ARG H 156 1.589 -1.888 2.257 + 11 ARG CA 157 1.773 -1.944 2.348 + 11 ARG HA 158 1.809 -1.86 2.425 + 11 ARG C 159 1.902 -2.013 2.302 + 11 ARG O 160 2.005 -2.004 2.369 + 11 ARG CB 161 1.684 -2.037 2.433 + 11 ARG HB2 162 1.648 -2.135 2.376 + 11 ARG HB3 163 1.758 -2.078 2.518 + 11 ARG CG 164 1.581 -1.961 2.519 + 11 ARG HG2 165 1.502 -1.883 2.474 + 11 ARG HG3 166 1.636 -1.891 2.599 + 11 ARG CD 167 1.499 -2.046 2.62 + 11 ARG HD2 168 1.429 -1.973 2.684 + 11 ARG HD3 169 1.562 -2.096 2.708 + 11 ARG NE 170 1.423 -2.16 2.562 + 11 ARG HE 171 1.478 -2.265 2.58 + 11 ARG CZ 172 1.291 -2.165 2.524 + 11 ARG NH1 173 1.208 -2.06 2.536 + 11 ARG HH11 174 1.144 -1.968 2.5 + 11 ARG HH12 175 1.168 -2.061 2.649 + 11 ARG NH2 176 1.242 -2.279 2.474 + 11 ARG HH21 177 1.123 -2.289 2.468 + 11 ARG HH22 178 1.266 -2.383 2.529 + 12 ARG N 179 1.896 -2.082 2.186 + 12 ARG H 180 1.806 -2.07 2.112 + 12 ARG CA 181 2.014 -2.152 2.131 + 12 ARG HA 182 2.052 -2.218 2.223 + 12 ARG C 183 2.123 -2.05 2.096 + 12 ARG O 184 2.239 -2.067 2.132 + 12 ARG CB 185 1.981 -2.236 2.009 + 12 ARG HB2 186 1.912 -2.182 1.928 + 12 ARG HB3 187 2.092 -2.272 1.983 + 12 ARG CG 188 1.924 -2.369 2.051 + 12 ARG HG2 189 1.824 -2.371 2.118 + 12 ARG HG3 190 1.995 -2.433 2.125 + 12 ARG CD 191 1.907 -2.467 1.938 + 12 ARG HD2 192 1.882 -2.577 1.981 + 12 ARG HD3 193 2.007 -2.501 1.882 + 12 ARG NE 194 1.801 -2.423 1.852 + 12 ARG HE 195 1.857 -2.374 1.761 + 12 ARG CZ 196 1.677 -2.467 1.856 + 12 ARG NH1 197 1.643 -2.563 1.943 + 12 ARG HH11 198 1.618 -2.677 1.919 + 12 ARG HH12 199 1.628 -2.559 2.061 + 12 ARG NH2 200 1.585 -2.42 1.774 + 12 ARG HH21 201 1.58 -2.304 1.76 + 12 ARG HH22 202 1.497 -2.488 1.731 + 13 LEU N 203 2.082 -1.944 2.026 + 13 LEU H 204 1.971 -1.906 2.043 + 13 LEU CA 205 2.171 -1.833 1.986 + 13 LEU HA 206 2.254 -1.89 1.922 + 13 LEU C 207 2.242 -1.767 2.108 + 13 LEU O 208 2.363 -1.753 2.109 + 13 LEU CB 209 2.093 -1.73 1.904 + 13 LEU HB2 210 1.999 -1.689 1.965 + 13 LEU HB3 211 2.046 -1.774 1.804 + 13 LEU CG 212 2.169 -1.601 1.877 + 13 LEU HG 213 2.213 -1.55 1.975 + 13 LEU CD1 214 2.285 -1.629 1.783 + 13 LEU HD11 215 2.36 -1.715 1.819 + 13 LEU HD12 216 2.347 -1.527 1.781 + 13 LEU HD13 217 2.266 -1.659 1.669 + 13 LEU CD2 218 2.073 -1.502 1.813 + 13 LEU HD21 219 2.072 -1.522 1.695 + 13 LEU HD22 220 1.957 -1.504 1.841 + 13 LEU HD23 221 2.097 -1.387 1.83 + 14 LYS N 222 2.169 -1.728 2.212 + 14 LYS H 223 2.058 -1.69 2.196 + 14 LYS CA 224 2.233 -1.667 2.327 + 14 LYS HA 225 2.29 -1.574 2.28 + 14 LYS C 226 2.329 -1.761 2.402 + 14 LYS O 227 2.429 -1.717 2.457 + 14 LYS CB 228 2.131 -1.604 2.42 + 14 LYS HB2 229 2.059 -1.533 2.356 + 14 LYS HB3 230 2.071 -1.698 2.462 + 14 LYS CG 231 2.189 -1.523 2.533 + 14 LYS HG2 232 2.259 -1.432 2.502 + 14 LYS HG3 233 2.242 -1.599 2.61 + 14 LYS CD 234 2.078 -1.476 2.625 + 14 LYS HD2 235 1.978 -1.511 2.57 + 14 LYS HD3 236 2.037 -1.534 2.722 + 14 LYS CE 237 2.122 -1.367 2.72 + 14 LYS HE2 238 2.211 -1.404 2.791 + 14 LYS HE3 239 2.166 -1.274 2.658 + 14 LYS NZ 240 2.015 -1.326 2.812 + 14 LYS HZ1 241 2.06 -1.348 2.922 + 14 LYS HZ2 242 1.99 -1.21 2.823 + 14 LYS HZ3 243 1.908 -1.378 2.826 + 15 ALA N 244 2.295 -1.892 2.403 + 15 ALA H 245 2.184 -1.914 2.44 + 15 ALA CA 246 2.377 -1.993 2.469 + 15 ALA HA 247 2.387 -1.973 2.587 + 15 ALA C 248 2.509 -2.0 2.402 + 15 ALA O 249 2.613 -2.014 2.467 + 15 ALA CB 250 2.308 -2.128 2.469 + 15 ALA HB1 251 2.219 -2.138 2.549 + 15 ALA HB2 252 2.382 -2.206 2.523 + 15 ALA HB3 253 2.27 -2.2 2.38 + 16 ILE N 254 2.505 -1.992 2.27 + 16 ILE H 255 2.404 -1.977 2.21 + 16 ILE CA 256 2.626 -1.994 2.191 + 16 ILE HA 257 2.68 -2.094 2.227 + 16 ILE C 258 2.716 -1.869 2.22 + 16 ILE O 259 2.838 -1.877 2.245 + 16 ILE CB 260 2.597 -2.011 2.042 + 16 ILE HB 261 2.525 -1.929 1.996 + 16 ILE CG1 262 2.549 -2.153 2.008 + 16 ILE HG12 263 2.473 -2.201 2.087 + 16 ILE HG13 264 2.633 -2.239 2.009 + 16 ILE CG2 265 2.726 -1.983 1.966 + 16 ILE HG21 266 2.71 -1.979 1.848 + 16 ILE HG22 267 2.808 -2.067 1.988 + 16 ILE HG23 268 2.774 -1.876 1.988 + 16 ILE CD1 269 2.484 -2.162 1.87 + 16 ILE HD11 270 2.438 -2.273 1.862 + 16 ILE HD12 271 2.562 -2.165 1.781 + 16 ILE HD13 272 2.396 -2.083 1.868 + 17 TYR N 273 2.653 -1.754 2.223 + 17 TYR H 274 2.55 -1.732 2.173 + 17 TYR CA 275 2.722 -1.633 2.252 + 17 TYR HA 276 2.815 -1.611 2.182 + 17 TYR C 277 2.782 -1.64 2.391 + 17 TYR O 278 2.895 -1.597 2.412 + 17 TYR CB 279 2.622 -1.512 2.243 + 17 TYR HB2 280 2.589 -1.484 2.132 + 17 TYR HB3 281 2.515 -1.515 2.295 + 17 TYR CG 282 2.674 -1.384 2.308 + 17 TYR CD1 283 2.763 -1.297 2.243 + 17 TYR HD1 284 2.806 -1.31 2.134 + 17 TYR CD2 285 2.637 -1.348 2.438 + 17 TYR HD2 286 2.552 -1.387 2.511 + 17 TYR CE1 287 2.812 -1.178 2.3 + 17 TYR HE1 288 2.902 -1.113 2.263 + 17 TYR CE2 289 2.686 -1.231 2.497 + 17 TYR HE2 290 2.655 -1.209 2.61 + 17 TYR CZ 291 2.774 -1.147 2.431 + 17 TYR OH 292 2.82 -1.032 2.493 + 17 TYR HH 293 2.866 -0.974 2.584 + 18 GLU N 294 2.707 -1.694 2.486 + 18 GLU H 295 2.608 -1.631 2.5 + 18 GLU CA 296 2.758 -1.701 2.621 + 18 GLU HA 297 2.802 -1.597 2.659 + 18 GLU C 298 2.877 -1.79 2.633 + 18 GLU O 299 2.969 -1.767 2.711 + 18 GLU CB 300 2.65 -1.732 2.73 + 18 GLU HB2 301 2.605 -1.843 2.733 + 18 GLU HB3 302 2.709 -1.735 2.834 + 18 GLU CG 303 2.536 -1.626 2.751 + 18 GLU HG2 304 2.445 -1.656 2.682 + 18 GLU HG3 305 2.488 -1.651 2.859 + 18 GLU CD 306 2.574 -1.489 2.806 + 18 GLU OE1 307 2.693 -1.481 2.859 + 18 GLU OE2 308 2.497 -1.394 2.801 + 19 LYS N 309 2.877 -1.889 2.556 + 19 LYS H 310 2.769 -1.935 2.543 + 19 LYS CA 311 2.984 -1.979 2.562 + 19 LYS HA 312 3.022 -1.994 2.674 + 19 LYS C 313 3.113 -1.94 2.487 + 19 LYS O 314 3.223 -1.979 2.527 + 19 LYS CB 315 2.927 -2.102 2.507 + 19 LYS HB2 316 2.851 -2.136 2.593 + 19 LYS HB3 317 2.881 -2.109 2.396 + 19 LYS CG 318 3.026 -2.21 2.502 + 19 LYS HG2 319 3.127 -2.198 2.438 + 19 LYS HG3 320 3.075 -2.239 2.608 + 19 LYS CD 321 2.956 -2.336 2.462 + 19 LYS HD2 322 2.838 -2.343 2.448 + 19 LYS HD3 323 2.967 -2.405 2.561 + 19 LYS CE 324 3.03 -2.413 2.354 + 19 LYS HE2 325 3.033 -2.528 2.388 + 19 LYS HE3 326 3.147 -2.399 2.334 + 19 LYS NZ 327 2.961 -2.411 2.223 + 19 LYS HZ1 328 2.991 -2.326 2.145 + 19 LYS HZ2 329 2.843 -2.428 2.213 + 19 LYS HZ3 330 2.998 -2.508 2.161 + 20 LYS N 331 3.1 -1.864 2.378 + 20 LYS H 332 2.999 -1.81 2.349 + 20 LYS CA 333 3.215 -1.824 2.299 + 20 LYS HA 334 3.308 -1.888 2.337 + 20 LYS C 335 3.257 -1.685 2.318 + 20 LYS O 336 3.355 -1.642 2.259 + 20 LYS CB 337 3.177 -1.836 2.154 + 20 LYS HB2 338 3.093 -1.757 2.122 + 20 LYS HB3 339 3.274 -1.812 2.09 + 20 LYS CG 340 3.135 -1.979 2.13 + 20 LYS HG2 341 3.039 -2.024 2.184 + 20 LYS HG3 342 3.219 -2.05 2.178 + 20 LYS CD 343 3.123 -2.018 1.984 + 20 LYS HD2 344 3.056 -1.938 1.926 + 20 LYS HD3 345 3.069 -2.125 1.974 + 20 LYS CE 346 3.256 -2.042 1.914 + 20 LYS HE2 347 3.313 -2.136 1.962 + 20 LYS HE3 348 3.348 -1.966 1.915 + 20 LYS NZ 349 3.242 -2.076 1.772 + 20 LYS HZ1 350 3.35 -2.117 1.738 + 20 LYS HZ2 351 3.192 -2.185 1.758 + 20 LYS HZ3 352 3.223 -1.99 1.694 + 21 LYS N 353 3.184 -1.612 2.396 + 21 LYS H 354 3.13 -1.658 2.491 + 21 LYS CA 355 3.221 -1.474 2.412 + 21 LYS HA 356 3.21 -1.437 2.299 + 21 LYS C 357 3.364 -1.444 2.458 + 21 LYS O 358 3.43 -1.353 2.408 + 21 LYS CB 359 3.119 -1.396 2.491 + 21 LYS HB2 360 3.145 -1.281 2.476 + 21 LYS HB3 361 3.012 -1.408 2.438 + 21 LYS CG 362 3.119 -1.439 2.636 + 21 LYS HG2 363 3.117 -1.551 2.68 + 21 LYS HG3 364 3.222 -1.397 2.682 + 21 LYS CD 365 3.017 -1.365 2.718 + 21 LYS HD2 366 2.898 -1.37 2.706 + 21 LYS HD3 367 3.033 -1.417 2.825 + 21 LYS CE 368 3.042 -1.217 2.716 + 21 LYS HE2 369 2.955 -1.18 2.644 + 21 LYS HE3 370 3.143 -1.162 2.685 + 21 LYS NZ 371 3.051 -1.158 2.85 + 21 LYS HZ1 372 3.033 -1.234 2.942 + 21 LYS HZ2 373 2.967 -1.078 2.879 + 21 LYS HZ3 374 3.151 -1.103 2.888 + 22 ASN N 375 3.41 -1.519 2.553 + 22 ASN H 376 3.374 -1.624 2.594 + 22 ASN CA 377 3.542 -1.493 2.6 + 22 ASN HA 378 3.561 -1.376 2.614 + 22 ASN C 379 3.65 -1.522 2.495 + 22 ASN O 380 3.731 -1.437 2.462 + 22 ASN CB 381 3.562 -1.544 2.741 + 22 ASN HB2 382 3.677 -1.57 2.758 + 22 ASN HB3 383 3.513 -1.639 2.795 + 22 ASN CG 384 3.521 -1.431 2.836 + 22 ASN OD1 385 3.408 -1.426 2.887 + 22 ASN ND2 386 3.615 -1.339 2.858 + 22 ASN HD21 387 3.591 -1.224 2.877 + 22 ASN HD22 388 3.725 -1.355 2.899 + 23 GLU N 389 3.648 -1.64 2.441 + 23 GLU H 390 3.63 -1.729 2.519 + 23 GLU CA 391 3.746 -1.675 2.341 + 23 GLU HA 392 3.856 -1.662 2.387 + 23 GLU C 393 3.748 -1.584 2.216 + 23 GLU O 394 3.853 -1.559 2.158 + 23 GLU CB 395 3.736 -1.824 2.303 + 23 GLU HB2 396 3.73 -1.906 2.39 + 23 GLU HB3 397 3.843 -1.845 2.252 + 23 GLU CG 398 3.614 -1.857 2.215 + 23 GLU HG2 399 3.575 -1.765 2.278 + 23 GLU HG3 400 3.513 -1.875 2.153 + 23 GLU CD 401 3.614 -1.997 2.158 + 23 GLU OE1 402 3.592 -2.096 2.225 + 23 GLU OE2 403 3.642 -2.0 2.029 + 24 LEU N 404 3.632 -1.535 2.175 + 24 LEU H 405 3.544 -1.515 2.251 + 24 LEU CA 406 3.621 -1.448 2.059 + 24 LEU HA 407 3.721 -1.443 1.993 + 24 LEU C 408 3.631 -1.298 2.098 + 24 LEU O 409 3.628 -1.212 2.011 + 24 LEU CB 410 3.483 -1.472 1.986 + 24 LEU HB2 411 3.401 -1.464 2.072 + 24 LEU HB3 412 3.481 -1.397 1.893 + 24 LEU CG 413 3.462 -1.61 1.918 + 24 LEU HG 414 3.483 -1.703 1.988 + 24 LEU CD1 415 3.327 -1.612 1.847 + 24 LEU HD11 416 3.267 -1.509 1.842 + 24 LEU HD12 417 3.351 -1.643 1.735 + 24 LEU HD13 418 3.258 -1.702 1.884 + 24 LEU CD2 419 3.57 -1.633 1.815 + 24 LEU HD21 420 3.684 -1.598 1.828 + 24 LEU HD22 421 3.605 -1.748 1.804 + 24 LEU HD23 422 3.553 -1.576 1.711 + 25 GLY N 423 3.645 -1.267 2.23 + 25 GLY H 424 3.736 -1.309 2.292 + 25 GLY CA 425 3.65 -1.128 2.284 + 25 GLY HA2 426 3.745 -1.077 2.232 + 25 GLY HA3 427 3.672 -1.102 2.399 + 25 GLY C 428 3.527 -1.044 2.246 + 25 GLY O 429 3.539 -0.927 2.211 + 26 LEU N 430 3.408 -1.101 2.257 + 26 LEU H 431 3.399 -1.144 2.367 + 26 LEU CA 432 3.286 -1.029 2.218 + 26 LEU HA 433 3.335 -0.924 2.191 + 26 LEU C 434 3.204 -0.969 2.333 + 26 LEU O 435 3.219 -1.007 2.448 + 26 LEU CB 436 3.194 -1.133 2.15 + 26 LEU HB2 437 3.169 -1.222 2.224 + 26 LEU HB3 438 3.095 -1.072 2.128 + 26 LEU CG 439 3.249 -1.182 2.016 + 26 LEU HG 440 3.357 -1.226 2.036 + 26 LEU CD1 441 3.156 -1.284 1.95 + 26 LEU HD11 442 3.045 -1.262 1.989 + 26 LEU HD12 443 3.151 -1.281 1.831 + 26 LEU HD13 444 3.179 -1.395 1.987 + 26 LEU CD2 445 3.27 -1.063 1.924 + 26 LEU HD21 446 3.377 -1.082 1.872 + 26 LEU HD22 447 3.195 -1.049 1.832 + 26 LEU HD23 448 3.29 -0.948 1.951 + 27 SER N 449 3.113 -0.878 2.302 + 27 SER H 450 3.166 -0.785 2.252 + 27 SER CA 451 3.024 -0.82 2.402 + 27 SER HA 452 3.032 -0.887 2.5 + 27 SER C 453 2.9 -0.79 2.322 + 27 SER O 454 2.91 -0.79 2.199 + 27 SER CB 455 3.078 -0.692 2.465 + 27 SER HB2 456 3.031 -0.635 2.559 + 27 SER HB3 457 3.19 -0.705 2.506 + 27 SER OG 458 3.086 -0.591 2.366 + 27 SER HG 459 3.17 -0.507 2.38 + 28 GLN N 460 2.785 -0.761 2.381 + 28 GLN H 461 2.797 -0.693 2.476 + 28 GLN CA 462 2.67 -0.732 2.294 + 28 GLN HA 463 2.657 -0.823 2.218 + 28 GLN C 464 2.696 -0.608 2.204 + 28 GLN O 465 2.65 -0.603 2.09 + 28 GLN CB 466 2.537 -0.72 2.369 + 28 GLN HB2 467 2.451 -0.686 2.293 + 28 GLN HB3 468 2.547 -0.647 2.463 + 28 GLN CG 469 2.489 -0.853 2.426 + 28 GLN HG2 470 2.467 -0.937 2.345 + 28 GLN HG3 471 2.568 -0.89 2.507 + 28 GLN CD 472 2.361 -0.84 2.505 + 28 GLN OE1 473 2.296 -0.734 2.504 + 28 GLN NE2 474 2.323 -0.948 2.573 + 28 GLN HE21 475 2.393 -1.025 2.63 + 28 GLN HE22 476 2.218 -1.003 2.56 + 29 GLU N 477 2.772 -0.508 2.253 + 29 GLU H 478 2.835 -0.516 2.353 + 29 GLU CA 479 2.802 -0.388 2.171 + 29 GLU HA 480 2.709 -0.328 2.126 + 29 GLU C 481 2.894 -0.416 2.053 + 29 GLU O 482 2.875 -0.361 1.946 + 29 GLU CB 483 2.873 -0.28 2.249 + 29 GLU HB2 484 2.978 -0.293 2.305 + 29 GLU HB3 485 2.9 -0.196 2.169 + 29 GLU CG 486 2.79 -0.229 2.365 + 29 GLU HG2 487 2.767 -0.211 2.482 + 29 GLU HG3 488 2.757 -0.339 2.395 + 29 GLU CD 489 2.809 -0.082 2.384 + 29 GLU OE1 490 2.879 -0.028 2.287 + 29 GLU OE2 491 2.766 -0.019 2.479 + 30 SER N 492 2.997 -0.499 2.072 + 30 SER H 493 3.058 -0.485 2.172 + 30 SER CA 494 3.089 -0.53 1.962 + 30 SER HA 495 3.134 -0.425 1.925 + 30 SER C 496 3.02 -0.615 1.855 + 30 SER O 497 3.044 -0.6 1.735 + 30 SER CB 498 3.216 -0.598 2.01 + 30 SER HB2 499 3.291 -0.594 1.917 + 30 SER HB3 500 3.274 -0.534 2.093 + 30 SER OG 501 3.184 -0.725 2.061 + 30 SER HG 502 3.298 -0.76 2.062 + 31 VAL N 503 2.933 -0.706 1.899 + 31 VAL H 504 2.918 -0.729 2.013 + 31 VAL CA 505 2.863 -0.785 1.801 + 31 VAL HA 506 2.937 -0.844 1.73 + 31 VAL C 507 2.774 -0.684 1.726 + 31 VAL O 508 2.767 -0.686 1.604 + 31 VAL CB 509 2.774 -0.897 1.861 + 31 VAL HB 510 2.7 -0.845 1.939 + 31 VAL CG1 511 2.678 -0.957 1.759 + 31 VAL HG11 512 2.712 -1.066 1.724 + 31 VAL HG12 513 2.57 -0.974 1.806 + 31 VAL HG13 514 2.653 -0.9 1.658 + 31 VAL CG2 515 2.849 -1.005 1.939 + 31 VAL HG21 516 2.966 -1.0 1.918 + 31 VAL HG22 517 2.826 -0.996 2.056 + 31 VAL HG23 518 2.818 -1.119 1.919 + 32 ALA N 519 2.704 -0.595 1.8 + 32 ALA H 520 2.745 -0.563 1.906 + 32 ALA CA 521 2.617 -0.494 1.737 + 32 ALA HA 522 2.544 -0.551 1.661 + 32 ALA C 523 2.697 -0.409 1.638 + 32 ALA O 524 2.65 -0.384 1.527 + 32 ALA CB 525 2.55 -0.405 1.84 + 32 ALA HB1 526 2.609 -0.302 1.858 + 32 ALA HB2 527 2.536 -0.451 1.948 + 32 ALA HB3 528 2.449 -0.364 1.792 + 33 ASP N 529 2.823 -0.361 1.678 + 33 ASP H 530 2.892 -0.343 1.771 + 33 ASP CA 531 2.908 -0.278 1.586 + 33 ASP HA 532 2.851 -0.177 1.556 + 33 ASP C 533 2.93 -0.35 1.458 + 33 ASP O 534 2.915 -0.294 1.35 + 33 ASP CB 535 3.047 -0.234 1.64 + 33 ASP HB2 536 3.097 -0.16 1.56 + 33 ASP HB3 537 3.144 -0.298 1.668 + 33 ASP CG 538 3.032 -0.134 1.747 + 33 ASP OD1 539 2.936 -0.059 1.754 + 33 ASP OD2 540 3.129 -0.136 1.834 + 34 LYS N 541 2.965 -0.476 1.471 + 34 LYS H 542 3.061 -0.475 1.54 + 34 LYS CA 543 2.991 -0.567 1.36 + 34 LYS HA 544 3.065 -0.517 1.281 + 34 LYS C 545 2.869 -0.59 1.266 + 34 LYS O 546 2.886 -0.624 1.149 + 34 LYS CB 547 3.039 -0.702 1.411 + 34 LYS HB2 548 3.005 -0.777 1.326 + 34 LYS HB3 549 2.99 -0.716 1.519 + 34 LYS CG 550 3.186 -0.714 1.449 + 34 LYS HG2 551 3.234 -0.718 1.339 + 34 LYS HG3 552 3.243 -0.616 1.489 + 34 LYS CD 553 3.211 -0.837 1.534 + 34 LYS HD2 554 3.148 -0.856 1.633 + 34 LYS HD3 555 3.22 -0.926 1.454 + 34 LYS CE 556 3.348 -0.839 1.594 + 34 LYS HE2 557 3.377 -0.761 1.681 + 34 LYS HE3 558 3.382 -0.946 1.636 + 34 LYS NZ 559 3.449 -0.808 1.492 + 34 LYS HZ1 560 3.46 -0.88 1.396 + 34 LYS HZ2 561 3.559 -0.827 1.536 + 34 LYS HZ3 562 3.466 -0.699 1.446 + 35 MET N 563 2.748 -0.576 1.316 + 35 MET H 564 2.724 -0.562 1.431 + 35 MET CA 565 2.632 -0.599 1.231 + 35 MET HA 566 2.66 -0.63 1.119 + 35 MET C 567 2.57 -0.468 1.187 + 35 MET O 568 2.466 -0.464 1.119 + 35 MET CB 569 2.524 -0.678 1.305 + 35 MET HB2 570 2.503 -0.625 1.409 + 35 MET HB3 571 2.423 -0.665 1.243 + 35 MET CG 572 2.556 -0.82 1.345 + 35 MET HG2 573 2.622 -0.857 1.437 + 35 MET HG3 574 2.594 -0.867 1.242 + 35 MET SD 575 2.431 -0.877 1.462 + 35 MET CE 576 2.29 -0.895 1.35 + 35 MET HE1 577 2.224 -0.805 1.393 + 35 MET HE2 578 2.308 -0.875 1.234 + 35 MET HE3 579 2.227 -0.991 1.377 + 36 GLY N 580 2.633 -0.36 1.228 + 36 GLY H 581 2.749 -0.334 1.232 + 36 GLY CA 582 2.586 -0.233 1.194 + 36 GLY HA2 583 2.627 -0.121 1.206 + 36 GLY HA3 584 2.594 -0.249 1.076 + 36 GLY C 585 2.467 -0.195 1.275 + 36 GLY O 586 2.384 -0.118 1.229 + 37 MET N 587 2.455 -0.244 1.394 + 37 MET H 588 2.557 -0.201 1.438 + 37 MET CA 589 2.34 -0.199 1.462 + 37 MET HA 590 2.306 -0.089 1.429 + 37 MET C 591 2.376 -0.154 1.603 + 37 MET O 592 2.494 -0.132 1.629 + 37 MET CB 593 2.22 -0.293 1.447 + 37 MET HB2 594 2.206 -0.324 1.332 + 37 MET HB3 595 2.118 -0.233 1.462 + 37 MET CG 596 2.231 -0.423 1.522 + 37 MET HG2 597 2.244 -0.536 1.557 + 37 MET HG3 598 2.337 -0.383 1.559 + 37 MET SD 599 2.114 -0.545 1.459 + 37 MET CE 600 1.979 -0.518 1.576 + 37 MET HE1 601 1.892 -0.59 1.536 + 37 MET HE2 602 2.033 -0.569 1.667 + 37 MET HE3 603 1.951 -0.409 1.538 + 38 GLY N 604 2.281 -0.138 1.696 + 38 GLY H 605 2.165 -0.159 1.708 + 38 GLY CA 606 2.313 -0.095 1.835 + 38 GLY HA2 607 2.418 -0.037 1.837 + 38 GLY HA3 608 2.248 0.001 1.865 + 38 GLY C 609 2.298 -0.211 1.939 + 38 GLY O 610 2.23 -0.31 1.912 + 39 GLN N 611 2.361 -0.2 2.056 + 39 GLN H 612 2.418 -0.097 2.074 + 39 GLN CA 613 2.353 -0.302 2.158 + 39 GLN HA 614 2.419 -0.391 2.118 + 39 GLN C 615 2.21 -0.347 2.189 + 39 GLN O 616 2.184 -0.465 2.201 + 39 GLN CB 617 2.422 -0.252 2.284 + 39 GLN HB2 618 2.37 -0.15 2.322 + 39 GLN HB3 619 2.532 -0.206 2.273 + 39 GLN CG 620 2.421 -0.359 2.39 + 39 GLN HG2 621 2.433 -0.464 2.334 + 39 GLN HG3 622 2.511 -0.356 2.469 + 39 GLN CD 623 2.302 -0.341 2.477 + 39 GLN OE1 624 2.265 -0.227 2.508 + 39 GLN NE2 625 2.239 -0.451 2.516 + 39 GLN HE21 626 2.123 -0.474 2.513 + 39 GLN HE22 627 2.31 -0.512 2.587 + 40 SER N 628 2.118 -0.249 2.2 + 40 SER H 629 2.155 -0.14 2.231 + 40 SER CA 630 1.975 -0.271 2.227 + 40 SER HA 631 1.953 -0.316 2.335 + 40 SER C 632 1.915 -0.368 2.126 + 40 SER O 633 1.839 -0.458 2.162 + 40 SER CB 634 1.899 -0.14 2.204 + 40 SER HB2 635 1.792 -0.099 2.17 + 40 SER HB3 636 1.969 -0.07 2.136 + 40 SER OG 637 1.881 -0.068 2.323 + 40 SER HG 638 1.956 0.018 2.358 + 41 GLY N 639 1.947 -0.346 1.999 + 41 GLY H 640 1.992 -0.245 1.956 + 41 GLY CA 641 1.895 -0.429 1.891 + 41 GLY HA2 642 1.777 -0.442 1.886 + 41 GLY HA3 643 1.928 -0.373 1.791 + 41 GLY C 644 1.945 -0.57 1.898 + 41 GLY O 645 1.872 -0.665 1.871 + 42 VAL N 646 2.07 -0.585 1.935 + 42 VAL H 647 2.137 -0.49 1.957 + 42 VAL CA 648 2.13 -0.715 1.947 + 42 VAL HA 649 2.101 -0.789 1.858 + 42 VAL C 650 2.07 -0.787 2.069 + 42 VAL O 651 2.034 -0.904 2.064 + 42 VAL CB 652 2.282 -0.699 1.956 + 42 VAL HB 653 2.323 -0.62 2.035 + 42 VAL CG1 654 2.348 -0.825 2.011 + 42 VAL HG11 655 2.322 -0.839 2.127 + 42 VAL HG12 656 2.465 -0.845 2.013 + 42 VAL HG13 657 2.305 -0.923 1.958 + 42 VAL CG2 658 2.339 -0.666 1.818 + 42 VAL HG21 659 2.281 -0.721 1.729 + 42 VAL HG22 660 2.449 -0.707 1.801 + 42 VAL HG23 661 2.321 -0.55 1.8 + 43 GLY N 662 2.06 -0.715 2.179 + 43 GLY H 663 2.073 -0.61 2.232 + 43 GLY CA 664 2.003 -0.773 2.298 + 43 GLY HA2 665 1.977 -0.71 2.396 + 43 GLY HA3 666 2.081 -0.851 2.342 + 43 GLY C 667 1.86 -0.823 2.27 + 43 GLY O 668 1.822 -0.929 2.318 + 44 ALA N 669 1.781 -0.749 2.191 + 44 ALA H 670 1.775 -0.642 2.243 + 44 ALA CA 671 1.643 -0.792 2.159 + 44 ALA HA 672 1.597 -0.793 2.269 + 44 ALA C 673 1.638 -0.927 2.088 + 44 ALA O 674 1.548 -1.007 2.111 + 44 ALA CB 675 1.572 -0.689 2.075 + 44 ALA HB1 676 1.626 -0.664 1.972 + 44 ALA HB2 677 1.568 -0.585 2.135 + 44 ALA HB3 678 1.456 -0.696 2.049 + 45 LEU N 679 1.736 -0.948 1.998 + 45 LEU H 680 1.811 -0.861 1.973 + 45 LEU CA 681 1.743 -1.072 1.923 + 45 LEU HA 682 1.636 -1.11 1.887 + 45 LEU C 683 1.783 -1.184 2.017 + 45 LEU O 684 1.72 -1.289 2.017 + 45 LEU CB 685 1.843 -1.069 1.804 + 45 LEU HB2 686 1.835 -1.181 1.762 + 45 LEU HB3 687 1.956 -1.062 1.84 + 45 LEU CG 688 1.82 -0.956 1.706 + 45 LEU HG 689 1.822 -0.841 1.74 + 45 LEU CD1 690 1.933 -0.953 1.602 + 45 LEU HD11 691 2.043 -0.929 1.639 + 45 LEU HD12 692 1.919 -0.867 1.52 + 45 LEU HD13 693 1.94 -1.052 1.535 + 45 LEU CD2 694 1.687 -0.976 1.636 + 45 LEU HD21 695 1.63 -1.081 1.643 + 45 LEU HD22 696 1.683 -0.962 1.517 + 45 LEU HD23 697 1.618 -0.883 1.663 + 46 PHE N 698 1.889 -1.162 2.097 + 46 PHE H 699 1.954 -1.065 2.111 + 46 PHE CA 700 1.935 -1.266 2.19 + 46 PHE HA 701 1.945 -1.37 2.133 + 46 PHE C 702 1.833 -1.305 2.291 + 46 PHE O 703 1.832 -1.418 2.339 + 46 PHE CB 704 2.057 -1.222 2.274 + 46 PHE HB2 705 2.051 -1.111 2.317 + 46 PHE HB3 706 2.075 -1.283 2.374 + 46 PHE CG 707 2.188 -1.22 2.198 + 46 PHE CD1 708 2.201 -1.274 2.07 + 46 PHE HD1 709 2.107 -1.263 1.999 + 46 PHE CD2 710 2.304 -1.164 2.252 + 46 PHE HD2 711 2.314 -1.149 2.369 + 46 PHE CE1 712 2.324 -1.271 2.002 + 46 PHE HE1 713 2.345 -1.302 1.89 + 46 PHE CE2 714 2.427 -1.159 2.185 + 46 PHE HE2 715 2.531 -1.119 2.224 + 46 PHE CZ 716 2.439 -1.213 2.058 + 46 PHE HZ 717 2.54 -1.208 1.997 + 47 ASN N 718 1.749 -1.21 2.327 + 47 ASN H 719 1.722 -1.102 2.288 + 47 ASN CA 720 1.649 -1.234 2.428 + 47 ASN HA 721 1.661 -1.335 2.492 + 47 ASN C 722 1.508 -1.272 2.382 + 47 ASN O 723 1.413 -1.284 2.461 + 47 ASN CB 724 1.65 -1.124 2.535 + 47 ASN HB2 725 1.579 -1.153 2.628 + 47 ASN HB3 726 1.619 -1.012 2.512 + 47 ASN CG 727 1.779 -1.123 2.615 + 47 ASN OD1 728 1.808 -1.218 2.689 + 47 ASN ND2 729 1.857 -1.016 2.6 + 47 ASN HD21 730 1.825 -0.918 2.658 + 47 ASN HD22 731 1.964 -1.021 2.549 + 48 GLY N 732 1.496 -1.305 2.256 + 48 GLY H 733 1.557 -1.281 2.158 + 48 GLY CA 734 1.37 -1.346 2.208 + 48 GLY HA2 735 1.3 -1.414 2.278 + 48 GLY HA3 736 1.413 -1.433 2.14 + 48 GLY C 737 1.265 -1.24 2.215 + 48 GLY O 738 1.149 -1.271 2.243 + 49 ILE N 739 1.306 -1.114 2.197 + 49 ILE H 740 1.408 -1.083 2.249 + 49 ILE CA 741 1.214 -1.0 2.195 + 49 ILE HA 742 1.104 -1.03 2.234 + 49 ILE C 743 1.174 -0.97 2.047 + 49 ILE O 744 1.056 -0.963 2.016 + 49 ILE CB 745 1.268 -0.87 2.258 + 49 ILE HB 746 1.36 -0.813 2.211 + 49 ILE CG1 747 1.302 -0.885 2.405 + 49 ILE HG12 748 1.296 -0.784 2.468 + 49 ILE HG13 749 1.416 -0.911 2.431 + 49 ILE CG2 750 1.162 -0.761 2.242 + 49 ILE HG21 751 1.056 -0.781 2.296 + 49 ILE HG22 752 1.124 -0.722 2.136 + 49 ILE HG23 753 1.188 -0.656 2.292 + 49 ILE CD1 754 1.212 -0.984 2.474 + 49 ILE HD11 755 1.115 -0.925 2.514 + 49 ILE HD12 756 1.267 -1.003 2.579 + 49 ILE HD13 757 1.162 -1.092 2.457 + 50 ASN N 758 1.273 -0.959 1.954 + 50 ASN H 759 1.387 -0.939 1.976 + 50 ASN CA 760 1.244 -0.934 1.81 + 50 ASN HA 761 1.128 -0.908 1.8 + 50 ASN C 762 1.275 -1.058 1.732 + 50 ASN O 763 1.366 -1.13 1.77 + 50 ASN CB 764 1.332 -0.823 1.75 + 50 ASN HB2 765 1.323 -0.824 1.632 + 50 ASN HB3 766 1.445 -0.832 1.786 + 50 ASN CG 767 1.299 -0.689 1.806 + 50 ASN OD1 768 1.189 -0.668 1.86 + 50 ASN ND2 769 1.393 -0.595 1.795 + 50 ASN HD21 770 1.371 -0.513 1.878 + 50 ASN HD22 771 1.506 -0.597 1.758 + 51 ALA N 772 1.205 -1.088 1.624 + 51 ALA H 773 1.184 -1.014 1.534 + 51 ALA CA 774 1.239 -1.21 1.55 + 51 ALA HA 775 1.259 -1.308 1.615 + 51 ALA C 776 1.373 -1.205 1.466 + 51 ALA O 777 1.407 -1.099 1.412 + 51 ALA CB 778 1.123 -1.246 1.457 + 51 ALA HB1 779 1.148 -1.244 1.34 + 51 ALA HB2 780 1.023 -1.18 1.451 + 51 ALA HB3 781 1.077 -1.354 1.476 + 52 LEU N 782 1.449 -1.319 1.453 + 52 LEU H 783 1.43 -1.409 1.528 + 52 LEU CA 784 1.569 -1.321 1.368 + 52 LEU HA 785 1.618 -1.213 1.378 + 52 LEU C 786 1.51 -1.337 1.224 + 52 LEU O 787 1.403 -1.397 1.208 + 52 LEU CB 788 1.65 -1.453 1.385 + 52 LEU HB2 789 1.563 -1.535 1.379 + 52 LEU HB3 790 1.72 -1.464 1.289 + 52 LEU CG 791 1.723 -1.471 1.516 + 52 LEU HG 792 1.661 -1.44 1.614 + 52 LEU CD1 793 1.763 -1.617 1.533 + 52 LEU HD11 794 1.663 -1.682 1.523 + 52 LEU HD12 795 1.788 -1.636 1.648 + 52 LEU HD13 796 1.838 -1.672 1.46 + 52 LEU CD2 797 1.848 -1.385 1.515 + 52 LEU HD21 798 1.839 -1.285 1.45 + 52 LEU HD22 799 1.88 -1.349 1.624 + 52 LEU HD23 800 1.938 -1.444 1.464 + 53 ASN N 801 1.578 -1.289 1.121 + 53 ASN H 802 1.655 -1.202 1.144 + 53 ASN CA 803 1.539 -1.306 0.98 + 53 ASN HA 804 1.447 -1.381 0.961 + 53 ASN C 805 1.667 -1.374 0.918 + 53 ASN O 806 1.769 -1.384 0.989 + 53 ASN CB 807 1.506 -1.178 0.906 + 53 ASN HB2 808 1.402 -1.14 0.952 + 53 ASN HB3 809 1.476 -1.174 0.791 + 53 ASN CG 810 1.621 -1.084 0.919 + 53 ASN OD1 811 1.734 -1.109 0.874 + 53 ASN ND2 812 1.591 -0.972 0.982 + 53 ASN HD21 813 1.612 -0.875 0.915 + 53 ASN HD22 814 1.508 -0.937 1.06 + 54 ALA N 815 1.667 -1.419 0.79 + 54 ALA H 816 1.57 -1.397 0.725 + 54 ALA CA 817 1.783 -1.485 0.725 + 54 ALA HA 818 1.818 -1.582 0.781 + 54 ALA C 819 1.915 -1.406 0.722 + 54 ALA O 820 2.022 -1.462 0.747 + 54 ALA CB 821 1.745 -1.534 0.585 + 54 ALA HB1 822 1.683 -1.456 0.518 + 54 ALA HB2 823 1.668 -1.625 0.585 + 54 ALA HB3 824 1.84 -1.546 0.515 + 55 TYR N 825 1.908 -1.276 0.692 + 55 TYR H 826 1.811 -1.232 0.639 + 55 TYR CA 827 2.028 -1.19 0.685 + 55 TYR HA 828 2.102 -1.244 0.609 + 55 TYR C 829 2.104 -1.179 0.82 + 55 TYR O 830 2.223 -1.207 0.831 + 55 TYR CB 831 1.994 -1.047 0.633 + 55 TYR HB2 832 1.923 -1.053 0.537 + 55 TYR HB3 833 1.942 -0.957 0.692 + 55 TYR CG 834 2.121 -0.977 0.591 + 55 TYR CD1 835 2.183 -1.031 0.481 + 55 TYR HD1 836 2.116 -1.064 0.389 + 55 TYR CD2 837 2.183 -0.872 0.661 + 55 TYR HD2 838 2.135 -0.803 0.745 + 55 TYR CE1 839 2.305 -0.98 0.439 + 55 TYR HE1 840 2.386 -1.04 0.377 + 55 TYR CE2 841 2.304 -0.816 0.617 + 55 TYR HE2 842 2.331 -0.701 0.635 + 55 TYR CZ 843 2.365 -0.872 0.505 + 55 TYR OH 844 2.485 -0.822 0.458 + 55 TYR HH 845 2.589 -0.77 0.442 + 56 ASN N 846 2.031 -1.135 0.925 + 56 ASN H 847 1.958 -1.045 0.904 + 56 ASN CA 848 2.088 -1.12 1.06 + 56 ASN HA 849 2.171 -1.037 1.045 + 56 ASN C 850 2.134 -1.251 1.114 + 56 ASN O 851 2.234 -1.257 1.183 + 56 ASN CB 852 1.988 -1.068 1.163 + 56 ASN HB2 853 2.051 -1.054 1.263 + 56 ASN HB3 854 1.89 -1.13 1.188 + 56 ASN CG 855 1.945 -0.927 1.141 + 56 ASN OD1 856 2.023 -0.843 1.094 + 56 ASN ND2 857 1.819 -0.899 1.173 + 56 ASN HD21 858 1.803 -0.788 1.133 + 56 ASN HD22 859 1.726 -0.934 1.238 + 57 ALA N 860 2.058 -1.357 1.086 + 57 ALA H 861 1.942 -1.331 1.085 + 57 ALA CA 862 2.099 -1.489 1.134 + 57 ALA HA 863 2.119 -1.481 1.25 + 57 ALA C 864 2.238 -1.526 1.067 + 57 ALA O 865 2.331 -1.573 1.135 + 57 ALA CB 866 1.992 -1.594 1.105 + 57 ALA HB1 867 2.04 -1.703 1.093 + 57 ALA HB2 868 1.917 -1.602 1.197 + 57 ALA HB3 869 1.937 -1.573 1.002 + 58 ALA N 870 2.25 -1.503 0.933 + 58 ALA H 871 2.168 -1.441 0.876 + 58 ALA CA 872 2.374 -1.531 0.86 + 58 ALA HA 873 2.392 -1.648 0.877 + 58 ALA C 874 2.487 -1.447 0.915 + 58 ALA O 875 2.597 -1.498 0.932 + 58 ALA CB 876 2.359 -1.516 0.709 + 58 ALA HB1 877 2.365 -1.402 0.674 + 58 ALA HB2 878 2.463 -1.553 0.663 + 58 ALA HB3 879 2.264 -1.565 0.658 + 59 LEU N 880 2.464 -1.319 0.947 + 59 LEU H 881 2.362 -1.261 0.957 + 59 LEU CA 882 2.573 -1.237 1.004 + 59 LEU HA 883 2.665 -1.248 0.928 + 59 LEU C 884 2.623 -1.292 1.14 + 59 LEU O 885 2.743 -1.303 1.167 + 59 LEU CB 886 2.524 -1.093 1.037 + 59 LEU HB2 887 2.428 -1.064 1.1 + 59 LEU HB3 888 2.625 -1.056 1.088 + 59 LEU CG 889 2.495 -1.004 0.918 + 59 LEU HG 890 2.401 -1.023 0.847 + 59 LEU CD1 891 2.477 -0.858 0.961 + 59 LEU HD11 892 2.372 -0.827 1.01 + 59 LEU HD12 893 2.58 -0.819 1.005 + 59 LEU HD13 894 2.474 -0.782 0.868 + 59 LEU CD2 895 2.607 -1.015 0.816 + 59 LEU HD21 896 2.59 -1.09 0.724 + 59 LEU HD22 897 2.632 -0.915 0.753 + 59 LEU HD23 898 2.718 -1.037 0.854 + 60 LEU N 899 2.526 -1.319 1.227 + 60 LEU H 900 2.428 -1.254 1.218 + 60 LEU CA 901 2.548 -1.37 1.363 + 60 LEU HA 902 2.618 -1.296 1.423 + 60 LEU C 903 2.63 -1.5 1.36 + 60 LEU O 904 2.724 -1.518 1.438 + 60 LEU CB 905 2.413 -1.381 1.442 + 60 LEU HB2 906 2.438 -1.453 1.534 + 60 LEU HB3 907 2.337 -1.444 1.375 + 60 LEU CG 908 2.356 -1.249 1.499 + 60 LEU HG 909 2.359 -1.165 1.414 + 60 LEU CD1 910 2.212 -1.269 1.545 + 60 LEU HD11 911 2.165 -1.363 1.488 + 60 LEU HD12 912 2.15 -1.172 1.514 + 60 LEU HD13 913 2.184 -1.271 1.661 + 60 LEU CD2 914 2.44 -1.201 1.617 + 60 LEU HD21 915 2.378 -1.135 1.694 + 60 LEU HD22 916 2.505 -1.276 1.683 + 60 LEU HD23 917 2.517 -1.129 1.562 + 61 ALA N 918 2.592 -1.59 1.266 + 61 ALA H 919 2.512 -1.56 1.186 + 61 ALA CA 920 2.66 -1.718 1.246 + 61 ALA HA 921 2.654 -1.77 1.352 + 61 ALA C 922 2.807 -1.69 1.214 + 61 ALA O 923 2.897 -1.747 1.275 + 61 ALA CB 924 2.596 -1.797 1.133 + 61 ALA HB1 925 2.484 -1.822 1.167 + 61 ALA HB2 926 2.655 -1.9 1.116 + 61 ALA HB3 927 2.608 -1.738 1.031 + 62 LYS N 928 2.831 -1.6 1.119 + 62 LYS H 929 2.756 -1.52 1.077 + 62 LYS CA 930 2.968 -1.565 1.084 + 62 LYS HA 931 3.031 -1.663 1.057 + 62 LYS C 932 3.04 -1.5 1.201 + 62 LYS O 933 3.155 -1.532 1.227 + 62 LYS CB 934 2.972 -1.471 0.965 + 62 LYS HB2 935 3.09 -1.449 0.95 + 62 LYS HB3 936 2.94 -1.356 0.964 + 62 LYS CG 937 2.924 -1.537 0.835 + 62 LYS HG2 938 3.007 -1.622 0.814 + 62 LYS HG3 939 2.817 -1.59 0.836 + 62 LYS CD 940 2.928 -1.449 0.71 + 62 LYS HD2 941 2.852 -1.358 0.726 + 62 LYS HD3 942 3.035 -1.395 0.696 + 62 LYS CE 943 2.903 -1.525 0.578 + 62 LYS HE2 944 2.825 -1.614 0.58 + 62 LYS HE3 945 3.01 -1.576 0.558 + 62 LYS NZ 946 2.881 -1.437 0.462 + 62 LYS HZ1 947 2.925 -1.462 0.355 + 62 LYS HZ2 948 2.771 -1.39 0.47 + 62 LYS HZ3 949 2.937 -1.332 0.482 + 63 ILE N 950 2.976 -1.407 1.273 + 63 ILE H 951 2.936 -1.331 1.193 + 63 ILE CA 952 3.043 -1.341 1.387 + 63 ILE HA 953 3.155 -1.312 1.353 + 63 ILE C 954 3.083 -1.441 1.502 + 63 ILE O 955 3.19 -1.43 1.563 + 63 ILE CB 956 2.957 -1.225 1.443 + 63 ILE HB 957 2.849 -1.27 1.465 + 63 ILE CG1 958 2.953 -1.107 1.348 + 63 ILE HG12 959 3.014 -1.008 1.316 + 63 ILE HG13 960 3.019 -1.153 1.259 + 63 ILE CG2 961 3.005 -1.178 1.58 + 63 ILE HG21 962 3.106 -1.233 1.613 + 63 ILE HG22 963 3.048 -1.067 1.581 + 63 ILE HG23 964 2.923 -1.192 1.666 + 63 ILE CD1 965 2.836 -1.014 1.375 + 63 ILE HD11 966 2.85 -0.945 1.471 + 63 ILE HD12 967 2.738 -1.08 1.394 + 63 ILE HD13 968 2.824 -0.958 1.27 + 64 LEU N 969 2.994 -1.54 1.529 + 64 LEU H 970 2.887 -1.495 1.51 + 64 LEU CA 971 3.009 -1.642 1.634 + 64 LEU HA 972 3.078 -1.595 1.718 + 64 LEU C 973 3.089 -1.765 1.59 + 64 LEU O 974 3.125 -1.851 1.67 + 64 LEU CB 975 2.868 -1.682 1.688 + 64 LEU HB2 976 2.893 -1.769 1.765 + 64 LEU HB3 977 2.804 -1.728 1.599 + 64 LEU CG 978 2.791 -1.57 1.759 + 64 LEU HG 979 2.778 -1.462 1.712 + 64 LEU CD1 980 2.647 -1.616 1.783 + 64 LEU HD11 981 2.594 -1.59 1.887 + 64 LEU HD12 982 2.582 -1.562 1.698 + 64 LEU HD13 983 2.624 -1.731 1.763 + 64 LEU CD2 984 2.856 -1.539 1.893 + 64 LEU HD21 985 2.917 -1.622 1.955 + 64 LEU HD22 986 2.938 -1.458 1.866 + 64 LEU HD23 987 2.78 -1.486 1.967 + 65 LYS N 988 3.115 -1.773 1.46 + 65 LYS H 989 3.109 -1.694 1.372 + 65 LYS CA 990 3.191 -1.883 1.404 + 65 LYS HA 991 3.208 -1.887 1.286 + 65 LYS C 992 3.121 -2.01 1.413 + 65 LYS O 993 3.183 -2.109 1.447 + 65 LYS CB 994 3.324 -1.895 1.469 + 65 LYS HB2 995 3.385 -1.985 1.416 + 65 LYS HB3 996 3.377 -1.902 1.577 + 65 LYS CG 997 3.39 -1.774 1.42 + 65 LYS HG2 998 3.346 -1.675 1.471 + 65 LYS HG3 999 3.383 -1.778 1.3 + 65 LYS CD 1000 3.533 -1.752 1.446 + 65 LYS HD2 1001 3.585 -1.761 1.553 + 65 LYS HD3 1002 3.596 -1.839 1.392 + 65 LYS CE 1003 3.564 -1.627 1.367 + 65 LYS HE2 1004 3.517 -1.526 1.409 + 65 LYS HE3 1005 3.535 -1.619 1.25 + 65 LYS NZ 1006 3.706 -1.598 1.358 + 65 LYS HZ1 1007 3.789 -1.655 1.423 + 65 LYS HZ2 1008 3.746 -1.619 1.246 + 65 LYS HZ3 1009 3.741 -1.485 1.374 + 66 VAL N 1010 2.993 -2.01 1.381 + 66 VAL H 1011 2.945 -1.92 1.323 + 66 VAL CA 1012 2.914 -2.131 1.384 + 66 VAL HA 1013 2.991 -2.22 1.361 + 66 VAL C 1014 2.83 -2.133 1.261 + 66 VAL O 1015 2.83 -2.038 1.183 + 66 VAL CB 1016 2.82 -2.142 1.507 + 66 VAL HB 1017 2.769 -2.249 1.516 + 66 VAL CG1 1018 2.897 -2.137 1.639 + 66 VAL HG11 1019 2.906 -2.036 1.7 + 66 VAL HG12 1020 3.006 -2.18 1.617 + 66 VAL HG13 1021 2.864 -2.222 1.717 + 66 VAL CG2 1022 2.714 -2.033 1.502 + 66 VAL HG21 1023 2.752 -1.921 1.497 + 66 VAL HG22 1024 2.653 -2.039 1.605 + 66 VAL HG23 1025 2.629 -2.047 1.419 + 67 SER N 1026 2.758 -2.238 1.243 + 67 SER H 1027 2.801 -2.341 1.283 + 67 SER CA 1028 2.673 -2.25 1.131 + 67 SER HA 1029 2.735 -2.204 1.04 + 67 SER C 1030 2.533 -2.206 1.175 + 67 SER O 1031 2.497 -2.222 1.292 + 67 SER CB 1032 2.674 -2.396 1.1 + 67 SER HB2 1033 2.775 -2.416 1.038 + 67 SER HB3 1034 2.676 -2.5 1.16 + 67 SER OG 1035 2.576 -2.422 1.007 + 67 SER HG 1036 2.574 -2.416 0.89 + 68 VAL N 1037 2.452 -2.151 1.084 + 68 VAL H 1038 2.511 -2.122 0.986 + 68 VAL CA 1039 2.316 -2.107 1.12 + 68 VAL HA 1040 2.333 -2.029 1.209 + 68 VAL C 1041 2.232 -2.216 1.187 + 68 VAL O 1042 2.159 -2.192 1.284 + 68 VAL CB 1043 2.237 -2.053 1.001 + 68 VAL HB 1044 2.23 -2.143 0.924 + 68 VAL CG1 1045 2.092 -2.027 1.041 + 68 VAL HG11 1046 2.036 -1.958 0.961 + 68 VAL HG12 1047 2.075 -1.966 1.142 + 68 VAL HG13 1048 2.03 -2.128 1.057 + 68 VAL CG2 1049 2.301 -1.925 0.95 + 68 VAL HG21 1050 2.419 -1.92 0.932 + 68 VAL HG22 1051 2.277 -1.832 1.021 + 68 VAL HG23 1052 2.259 -1.894 0.842 + 69 GLU N 1053 2.244 -2.335 1.132 + 69 GLU H 1054 2.331 -2.348 1.053 + 69 GLU CA 1055 2.17 -2.448 1.181 + 69 GLU HA 1056 2.054 -2.425 1.185 + 69 GLU C 1057 2.202 -2.48 1.322 + 69 GLU O 1058 2.129 -2.556 1.384 + 69 GLU CB 1059 2.182 -2.574 1.096 + 69 GLU HB2 1060 2.132 -2.601 0.991 + 69 GLU HB3 1061 2.138 -2.657 1.17 + 69 GLU CG 1062 2.326 -2.603 1.059 + 69 GLU HG2 1063 2.426 -2.592 1.123 + 69 GLU HG3 1064 2.321 -2.723 1.051 + 69 GLU CD 1065 2.357 -2.556 0.919 + 69 GLU OE1 1066 2.282 -2.455 0.882 + 69 GLU OE2 1067 2.444 -2.604 0.849 + 70 GLU N 1068 2.307 -2.422 1.376 + 70 GLU H 1069 2.403 -2.409 1.308 + 70 GLU CA 1070 2.334 -2.454 1.512 + 70 GLU HA 1071 2.307 -2.568 1.537 + 70 GLU C 1072 2.24 -2.385 1.607 + 70 GLU O 1073 2.227 -2.426 1.721 + 70 GLU CB 1074 2.479 -2.445 1.555 + 70 GLU HB2 1075 2.489 -2.489 1.666 + 70 GLU HB3 1076 2.521 -2.334 1.56 + 70 GLU CG 1077 2.567 -2.542 1.474 + 70 GLU HG2 1078 2.554 -2.656 1.511 + 70 GLU HG3 1079 2.565 -2.567 1.358 + 70 GLU CD 1080 2.709 -2.522 1.511 + 70 GLU OE1 1081 2.75 -2.538 1.625 + 70 GLU OE2 1082 2.783 -2.489 1.409 + 71 PHE N 1083 2.174 -2.282 1.561 + 71 PHE H 1084 2.251 -2.211 1.505 + 71 PHE CA 1085 2.082 -2.216 1.65 + 71 PHE HA 1086 2.073 -2.284 1.746 + 71 PHE C 1087 1.942 -2.214 1.59 + 71 PHE O 1088 1.842 -2.217 1.661 + 71 PHE CB 1089 2.125 -2.075 1.702 + 71 PHE HB2 1090 2.214 -2.097 1.776 + 71 PHE HB3 1091 2.029 -2.028 1.755 + 71 PHE CG 1092 2.164 -1.974 1.595 + 71 PHE CD1 1093 2.07 -1.888 1.536 + 71 PHE HD1 1094 1.959 -1.869 1.574 + 71 PHE CD2 1095 2.298 -1.965 1.555 + 71 PHE HD2 1096 2.393 -2.0 1.617 + 71 PHE CE1 1097 2.105 -1.797 1.437 + 71 PHE HE1 1098 2.053 -1.693 1.418 + 71 PHE CE2 1099 2.335 -1.875 1.456 + 71 PHE HE2 1100 2.448 -1.839 1.452 + 71 PHE CZ 1101 2.239 -1.79 1.398 + 71 PHE HZ 1102 2.279 -1.696 1.34 + 72 SER N 1103 1.938 -2.209 1.459 + 72 SER H 1104 2.007 -2.127 1.409 + 72 SER CA 1105 1.811 -2.205 1.392 + 72 SER HA 1106 1.716 -2.247 1.452 + 72 SER C 1107 1.803 -2.29 1.267 + 72 SER O 1108 1.833 -2.243 1.157 + 72 SER CB 1109 1.768 -2.064 1.357 + 72 SER HB2 1110 1.752 -1.989 1.448 + 72 SER HB3 1111 1.844 -1.999 1.291 + 72 SER OG 1112 1.647 -2.069 1.284 + 72 SER HG 1113 1.539 -2.023 1.296 + 73 PRO N 1114 1.762 -2.416 1.284 + 73 PRO CA 1115 1.747 -2.504 1.17 + 73 PRO HA 1116 1.839 -2.538 1.102 + 73 PRO C 1117 1.645 -2.454 1.067 + 73 PRO O 1118 1.662 -2.475 0.948 + 73 PRO CB 1119 1.697 -2.637 1.226 + 73 PRO HB2 1120 1.592 -2.684 1.192 + 73 PRO HB3 1121 1.765 -2.728 1.188 + 73 PRO CG 1122 1.7 -2.628 1.378 + 73 PRO HG2 1123 1.59 -2.64 1.425 + 73 PRO HG3 1124 1.754 -2.726 1.42 + 73 PRO CD 1125 1.758 -2.492 1.412 + 73 PRO HD2 1126 1.72 -2.493 1.524 + 73 PRO HD3 1127 1.876 -2.515 1.422 + 74 SER N 1128 1.538 -2.39 1.113 + 74 SER H 1129 1.505 -2.398 1.227 + 74 SER CA 1130 1.435 -2.341 1.02 + 74 SER HA 1131 1.4 -2.431 0.952 + 74 SER C 1132 1.489 -2.231 0.925 + 74 SER O 1133 1.461 -2.23 0.803 + 74 SER CB 1134 1.311 -2.296 1.097 + 74 SER HB2 1135 1.231 -2.241 1.027 + 74 SER HB3 1136 1.247 -2.378 1.155 + 74 SER OG 1137 1.345 -2.201 1.197 + 74 SER HG 1138 1.297 -2.157 1.296 + 75 ILE N 1139 1.566 -2.138 0.982 + 75 ILE H 1140 1.586 -2.154 1.097 + 75 ILE CA 1141 1.624 -2.029 0.902 + 75 ILE HA 1142 1.526 -1.995 0.843 + 75 ILE C 1143 1.729 -2.084 0.805 + 75 ILE O 1144 1.736 -2.043 0.689 + 75 ILE CB 1145 1.677 -1.911 0.983 + 75 ILE HB 1146 1.763 -1.941 1.058 + 75 ILE CG1 1147 1.564 -1.85 1.064 + 75 ILE HG12 1148 1.48 -1.911 1.123 + 75 ILE HG13 1149 1.496 -1.793 0.983 + 75 ILE CG2 1150 1.735 -1.805 0.889 + 75 ILE HG21 1151 1.84 -1.842 0.846 + 75 ILE HG22 1152 1.654 -1.777 0.806 + 75 ILE HG23 1153 1.758 -1.705 0.949 + 75 ILE CD1 1154 1.608 -1.732 1.149 + 75 ILE HD11 1155 1.564 -1.631 1.103 + 75 ILE HD12 1156 1.717 -1.729 1.197 + 75 ILE HD13 1157 1.537 -1.746 1.245 + 76 ALA N 1158 1.81 -2.18 0.854 + 76 ALA H 1159 1.821 -2.176 0.971 + 76 ALA CA 1160 1.911 -2.243 0.77 + 76 ALA HA 1161 1.983 -2.152 0.743 + 76 ALA C 1162 1.839 -2.303 0.65 + 76 ALA O 1163 1.886 -2.294 0.537 + 76 ALA CB 1164 1.981 -2.355 0.846 + 76 ALA HB1 1165 2.092 -2.361 0.801 + 76 ALA HB2 1166 1.98 -2.364 0.965 + 76 ALA HB3 1167 1.945 -2.466 0.816 + 77 ARG N 1168 1.723 -2.365 0.675 + 77 ARG H 1169 1.691 -2.408 0.779 + 77 ARG CA 1170 1.648 -2.426 0.565 + 77 ARG HA 1171 1.722 -2.504 0.512 + 77 ARG C 1172 1.598 -2.323 0.466 + 77 ARG O 1173 1.595 -2.346 0.345 + 77 ARG CB 1174 1.539 -2.519 0.615 + 77 ARG HB2 1175 1.466 -2.46 0.688 + 77 ARG HB3 1176 1.593 -2.616 0.662 + 77 ARG CG 1177 1.446 -2.579 0.511 + 77 ARG HG2 1178 1.502 -2.644 0.427 + 77 ARG HG3 1179 1.361 -2.508 0.462 + 77 ARG CD 1180 1.348 -2.682 0.578 + 77 ARG HD2 1181 1.263 -2.73 0.508 + 77 ARG HD3 1182 1.405 -2.783 0.605 + 77 ARG NE 1183 1.262 -2.638 0.698 + 77 ARG HE 1184 1.161 -2.587 0.662 + 77 ARG CZ 1185 1.272 -2.656 0.841 + 77 ARG NH1 1186 1.377 -2.718 0.898 + 77 ARG HH11 1187 1.441 -2.814 0.864 + 77 ARG HH12 1188 1.378 -2.733 1.016 + 77 ARG NH2 1189 1.177 -2.611 0.923 + 77 ARG HH21 1190 1.135 -2.501 0.921 + 77 ARG HH22 1191 1.085 -2.677 0.963 + 78 GLU N 1192 1.56 -2.207 0.514 + 78 GLU H 1193 1.534 -2.191 0.628 + 78 GLU CA 1194 1.512 -2.105 0.424 + 78 GLU HA 1195 1.415 -2.147 0.37 + 78 GLU C 1196 1.622 -2.056 0.334 + 78 GLU O 1197 1.603 -2.032 0.215 + 78 GLU CB 1198 1.459 -1.989 0.508 + 78 GLU HB2 1199 1.367 -2.022 0.578 + 78 GLU HB3 1200 1.539 -1.925 0.569 + 78 GLU CG 1201 1.388 -1.877 0.429 + 78 GLU HG2 1202 1.437 -1.838 0.329 + 78 GLU HG3 1203 1.274 -1.901 0.401 + 78 GLU CD 1204 1.377 -1.748 0.51 + 78 GLU OE1 1205 1.372 -1.769 0.641 + 78 GLU OE2 1206 1.367 -1.637 0.459 + 79 ILE N 1207 1.74 -2.04 0.394 + 79 ILE H 1208 1.753 -2.062 0.509 + 79 ILE CA 1209 1.858 -1.993 0.324 + 79 ILE HA 1210 1.819 -1.897 0.267 + 79 ILE C 1211 1.897 -2.086 0.204 + 79 ILE O 1212 1.933 -2.043 0.093 + 79 ILE CB 1213 1.973 -1.971 0.422 + 79 ILE HB 1214 1.987 -2.06 0.499 + 79 ILE CG1 1215 1.948 -1.849 0.513 + 79 ILE HG12 1216 1.849 -1.839 0.578 + 79 ILE HG13 1217 1.933 -1.758 0.437 + 79 ILE CG2 1218 2.1 -1.949 0.343 + 79 ILE HG21 1219 2.084 -1.899 0.235 + 79 ILE HG22 1220 2.189 -1.883 0.385 + 79 ILE HG23 1221 2.144 -2.058 0.323 + 79 ILE CD1 1222 2.064 -1.821 0.608 + 79 ILE HD11 1223 2.166 -1.882 0.614 + 79 ILE HD12 1224 2.094 -1.705 0.606 + 79 ILE HD13 1225 2.019 -1.831 0.718 + 80 TYR N 1226 1.888 -2.214 0.231 + 80 TYR H 1227 1.934 -2.249 0.334 + 80 TYR CA 1228 1.919 -2.315 0.139 + 80 TYR HA 1229 2.028 -2.297 0.094 + 80 TYR C 1230 1.822 -2.316 0.026 + 80 TYR O 1231 1.857 -2.343 -0.087 + 80 TYR CB 1232 1.933 -2.445 0.21 + 80 TYR HB2 1233 2.032 -2.482 0.266 + 80 TYR HB3 1234 1.844 -2.47 0.285 + 80 TYR CG 1235 1.936 -2.541 0.106 + 80 TYR CD1 1236 2.051 -2.561 0.029 + 80 TYR HD1 1237 2.165 -2.562 0.059 + 80 TYR CD2 1238 1.818 -2.608 0.08 + 80 TYR HD2 1239 1.748 -2.653 0.165 + 80 TYR CE1 1240 2.049 -2.653 -0.076 + 80 TYR HE1 1241 2.14 -2.695 -0.141 + 80 TYR CE2 1242 1.817 -2.701 -0.024 + 80 TYR HE2 1243 1.737 -2.789 -0.02 + 80 TYR CZ 1244 1.932 -2.725 -0.099 + 80 TYR OH 1245 1.925 -2.816 -0.2 + 80 TYR HH 1246 1.932 -2.914 -0.267 + 81 GLU N 1247 1.7 -2.284 0.057 + 81 GLU H 1248 1.659 -2.258 0.165 + 81 GLU CA 1249 1.603 -2.283 -0.049 + 81 GLU HA 1250 1.603 -2.38 -0.118 + 81 GLU C 1251 1.616 -2.164 -0.144 + 81 GLU O 1252 1.578 -2.172 -0.26 + 81 GLU CB 1253 1.466 -2.283 0.011 + 81 GLU HB2 1254 1.384 -2.257 -0.072 + 81 GLU HB3 1255 1.44 -2.207 0.098 + 81 GLU CG 1256 1.441 -2.419 0.07 + 81 GLU HG2 1257 1.412 -2.499 -0.014 + 81 GLU HG3 1258 1.514 -2.479 0.144 + 81 GLU CD 1259 1.32 -2.434 0.155 + 81 GLU OE1 1260 1.244 -2.328 0.164 + 81 GLU OE2 1261 1.295 -2.539 0.21 + 82 MET N 1262 1.668 -2.053 -0.095 + 82 MET H 1263 1.677 -2.038 0.021 + 82 MET CA 1264 1.684 -1.936 -0.178 + 82 MET HA 1265 1.584 -1.926 -0.241 + 82 MET C 1266 1.8 -1.963 -0.267 + 82 MET O 1267 1.802 -1.925 -0.384 + 82 MET CB 1268 1.71 -1.814 -0.09 + 82 MET HB2 1269 1.719 -1.712 -0.152 + 82 MET HB3 1270 1.808 -1.827 -0.024 + 82 MET CG 1271 1.586 -1.777 -0.011 + 82 MET HG2 1272 1.481 -1.772 -0.067 + 82 MET HG3 1273 1.549 -1.827 0.09 + 82 MET SD 1274 1.594 -1.614 0.067 + 82 MET CE 1275 1.725 -1.644 0.188 + 82 MET HE1 1276 1.711 -1.528 0.216 + 82 MET HE2 1277 1.664 -1.699 0.274 + 82 MET HE3 1278 1.831 -1.693 0.166 + 83 TYR N 1279 1.899 -2.031 -0.211 + 83 TYR H 1280 1.932 -2.028 -0.098 + 83 TYR CA 1281 2.018 -2.065 -0.287 + 83 TYR HA 1282 2.068 -1.972 -0.342 + 83 TYR C 1283 1.986 -2.158 -0.404 + 83 TYR O 1284 2.054 -2.159 -0.507 + 83 TYR CB 1285 2.128 -2.126 -0.202 + 83 TYR HB2 1286 2.102 -2.234 -0.158 + 83 TYR HB3 1287 2.16 -2.053 -0.114 + 83 TYR CG 1288 2.258 -2.154 -0.277 + 83 TYR CD1 1289 2.341 -2.047 -0.312 + 83 TYR HD1 1290 2.335 -1.935 -0.276 + 83 TYR CD2 1291 2.3 -2.283 -0.308 + 83 TYR HD2 1292 2.251 -2.391 -0.289 + 83 TYR CE1 1293 2.462 -2.072 -0.377 + 83 TYR HE1 1294 2.53 -2.004 -0.447 + 83 TYR CE2 1295 2.42 -2.311 -0.375 + 83 TYR HE2 1296 2.464 -2.419 -0.398 + 83 TYR CZ 1297 2.5 -2.202 -0.407 + 83 TYR OH 1298 2.619 -2.223 -0.474 + 83 TYR HH 1299 2.727 -2.243 -0.517 + 84 GLU N 1300 1.881 -2.238 -0.386 + 84 GLU H 1301 1.847 -2.275 -0.279 + 84 GLU CA 1302 1.838 -2.328 -0.489 + 84 GLU HA 1303 1.911 -2.41 -0.536 + 84 GLU C 1304 1.8 -2.243 -0.611 + 84 GLU O 1305 1.793 -2.295 -0.723 + 84 GLU CB 1306 1.709 -2.405 -0.445 + 84 GLU HB2 1307 1.649 -2.303 -0.452 + 84 GLU HB3 1308 1.662 -2.478 -0.527 + 84 GLU CG 1309 1.727 -2.53 -0.354 + 84 GLU HG2 1310 1.741 -2.633 -0.412 + 84 GLU HG3 1311 1.83 -2.504 -0.301 + 84 GLU CD 1312 1.597 -2.59 -0.293 + 84 GLU OE1 1313 1.482 -2.546 -0.31 + 84 GLU OE2 1314 1.623 -2.696 -0.221 + 85 ALA N 1315 1.772 -2.112 -0.591 + 85 ALA H 1316 1.758 -2.08 -0.479 + 85 ALA CA 1317 1.733 -2.025 -0.704 + 85 ALA HA 1318 1.7 -2.091 -0.798 + 85 ALA C 1319 1.851 -1.95 -0.77 + 85 ALA O 1320 1.831 -1.877 -0.867 + 85 ALA CB 1321 1.621 -1.93 -0.666 + 85 ALA HB1 1322 1.602 -1.923 -0.549 + 85 ALA HB2 1323 1.523 -1.968 -0.723 + 85 ALA HB3 1324 1.64 -1.825 -0.717 + 86 VAL N 1325 1.975 -1.966 -0.717 + 86 VAL H 1326 1.98 -1.982 -0.6 + 86 VAL CA 1327 2.094 -1.899 -0.774 + 86 VAL HA 1328 2.067 -1.848 -0.877 + 86 VAL C 1329 2.184 -2.006 -0.829 + 86 VAL O 1330 2.243 -1.989 -0.936 + 86 VAL CB 1331 2.169 -1.803 -0.683 + 86 VAL HB 1332 2.225 -1.728 -0.757 + 86 VAL CG1 1333 2.08 -1.738 -0.578 + 86 VAL HG11 1334 2.099 -1.8 -0.479 + 86 VAL HG12 1335 2.129 -1.63 -0.566 + 86 VAL HG13 1336 1.963 -1.725 -0.596 + 86 VAL CG2 1337 2.294 -1.867 -0.622 + 86 VAL HG21 1338 2.362 -1.78 -0.575 + 86 VAL HG22 1339 2.295 -1.951 -0.539 + 86 VAL HG23 1340 2.376 -1.901 -0.704 + 87 SER N 1341 2.188 -2.121 -0.751 + 87 SER H 1342 2.209 -2.122 -0.635 + 87 SER CA 1343 2.26 -2.258 -0.766 + 87 SER HA 1344 2.289 -2.32 -0.669 + 87 SER C 1345 2.399 -2.262 -0.824 + 87 SER O 1346 2.494 -2.219 -0.755 + 87 SER CB 1347 2.179 -2.367 -0.84 + 87 SER HB2 1348 2.099 -2.315 -0.912 + 87 SER HB3 1349 2.227 -2.451 -0.911 + 87 SER OG 1350 2.127 -2.463 -0.75 + 87 SER HG 1351 2.132 -2.556 -0.676 + 87 SER OXT 1352 2.41 -2.313 -0.938 diff --git a/examples/Protein_DNA/fixed_D.gro b/examples/Protein_DNA/fixed_D.gro new file mode 100644 index 0000000..eddb291 --- /dev/null +++ b/examples/Protein_DNA/fixed_D.gro @@ -0,0 +1,1445 @@ + Structure-Based gro file + 1443 + 1 SER N 1 0.741 1.124 0.036 + 1 SER H 2 0.643 1.166 -0.02 + 1 SER H2 3 0.748 1.013 -0.008 + 1 SER H3 4 0.826 1.185 -0.023 + 1 SER CA 5 0.746 1.133 0.184 + 1 SER HA 6 0.839 1.206 0.197 + 1 SER C 7 0.808 1.015 0.267 + 1 SER O 8 0.877 0.924 0.216 + 1 SER CB 9 0.631 1.209 0.258 + 1 SER HB2 10 0.652 1.327 0.25 + 1 SER HB3 11 0.579 1.199 0.366 + 1 SER OG 12 0.506 1.202 0.189 + 1 SER HG 13 0.394 1.205 0.152 + 2 THR N 14 0.784 1.02 0.398 + 2 THR H 15 0.774 1.131 0.439 + 2 THR CA 16 0.834 0.925 0.494 + 2 THR HA 17 0.944 0.905 0.452 + 2 THR C 18 0.792 0.771 0.476 + 2 THR O 19 0.882 0.684 0.488 + 2 THR CB 20 0.856 0.987 0.635 + 2 THR HB 21 0.806 0.923 0.722 + 2 THR OG1 22 0.774 1.103 0.65 + 2 THR HG1 23 0.728 1.201 0.697 + 2 THR CG2 24 1.005 1.023 0.655 + 2 THR HG21 25 1.056 0.972 0.749 + 2 THR HG22 26 1.089 1.027 0.57 + 2 THR HG23 27 1.009 1.137 0.692 + 3 LYS N 28 0.651 0.743 0.446 + 3 LYS H 29 0.576 0.831 0.474 + 3 LYS CA 30 0.576 0.608 0.416 + 3 LYS HA 31 0.595 0.57 0.527 + 3 LYS C 32 0.65 0.513 0.325 + 3 LYS O 33 0.679 0.401 0.364 + 3 LYS CB 34 0.424 0.606 0.385 + 3 LYS HB2 35 0.35 0.698 0.403 + 3 LYS HB3 36 0.44 0.612 0.266 + 3 LYS CG 37 0.351 0.508 0.475 + 3 LYS HG2 38 0.388 0.439 0.385 + 3 LYS HG3 39 0.295 0.412 0.519 + 3 LYS CD 40 0.336 0.556 0.618 + 3 LYS HD2 41 0.292 0.666 0.597 + 3 LYS HD3 42 0.41 0.589 0.706 + 3 LYS CE 43 0.239 0.468 0.692 + 3 LYS HE2 44 0.166 0.382 0.653 + 3 LYS HE3 45 0.163 0.557 0.72 + 3 LYS NZ 46 0.292 0.413 0.817 + 3 LYS HZ1 47 0.219 0.328 0.857 + 3 LYS HZ2 48 0.293 0.49 0.909 + 3 LYS HZ3 49 0.402 0.383 0.783 + 4 LYS N 50 0.684 0.56 0.204 + 4 LYS H 51 0.675 0.674 0.17 + 4 LYS CA 52 0.759 0.48 0.107 + 4 LYS HA 53 0.799 0.383 0.162 + 4 LYS C 54 0.896 0.548 0.063 + 4 LYS O 55 0.904 0.67 0.047 + 4 LYS CB 56 0.672 0.445 -0.015 + 4 LYS HB2 57 0.748 0.406 -0.1 + 4 LYS HB3 58 0.636 0.55 -0.06 + 4 LYS CG 59 0.55 0.358 0.014 + 4 LYS HG2 60 0.494 0.414 0.103 + 4 LYS HG3 61 0.612 0.266 0.058 + 4 LYS CD 62 0.467 0.331 -0.111 + 4 LYS HD2 63 0.389 0.413 -0.069 + 4 LYS HD3 64 0.446 0.383 -0.217 + 4 LYS CE 65 0.516 0.211 -0.19 + 4 LYS HE2 66 0.474 0.192 -0.302 + 4 LYS HE3 67 0.631 0.234 -0.209 + 4 LYS NZ 68 0.49 0.084 -0.122 + 4 LYS HZ1 69 0.49 0.108 -0.008 + 4 LYS HZ2 70 0.588 0.015 -0.127 + 4 LYS HZ3 71 0.404 0.024 -0.179 + 5 LYS N 72 1.001 0.467 0.045 + 5 LYS H 73 0.986 0.349 0.039 + 5 LYS CA 74 1.134 0.509 0.004 + 5 LYS HA 75 1.114 0.627 -0.014 + 5 LYS C 76 1.156 0.472 -0.149 + 5 LYS O 77 1.122 0.363 -0.191 + 5 LYS CB 78 1.229 0.431 0.092 + 5 LYS HB2 79 1.209 0.441 0.21 + 5 LYS HB3 80 1.206 0.313 0.088 + 5 LYS CG 81 1.368 0.426 0.033 + 5 LYS HG2 82 1.397 0.347 -0.052 + 5 LYS HG3 83 1.406 0.536 0.01 + 5 LYS CD 84 1.478 0.388 0.132 + 5 LYS HD2 85 1.455 0.278 0.174 + 5 LYS HD3 86 1.587 0.372 0.084 + 5 LYS CE 87 1.493 0.48 0.253 + 5 LYS HE2 88 1.583 0.551 0.217 + 5 LYS HE3 89 1.55 0.423 0.342 + 5 LYS NZ 90 1.372 0.556 0.291 + 5 LYS HZ1 91 1.353 0.652 0.221 + 5 LYS HZ2 92 1.273 0.547 0.355 + 5 LYS HZ3 93 1.438 0.621 0.369 + 6 PRO N 94 1.209 0.562 -0.232 + 6 PRO CA 95 1.229 0.53 -0.373 + 6 PRO HA 96 1.122 0.501 -0.416 + 6 PRO C 97 1.339 0.425 -0.388 + 6 PRO O 98 1.424 0.412 -0.301 + 6 PRO CB 99 1.277 0.659 -0.439 + 6 PRO HB2 100 1.189 0.714 -0.499 + 6 PRO HB3 101 1.363 0.649 -0.522 + 6 PRO CG 102 1.328 0.745 -0.324 + 6 PRO HG2 103 1.312 0.847 -0.385 + 6 PRO HG3 104 1.44 0.762 -0.285 + 6 PRO CD 105 1.255 0.698 -0.201 + 6 PRO HD2 106 1.161 0.773 -0.202 + 6 PRO HD3 107 1.314 0.744 -0.108 + 7 LEU N 108 1.337 0.349 -0.499 + 7 LEU H 109 1.284 0.405 -0.59 + 7 LEU CA 110 1.438 0.244 -0.525 + 7 LEU HA 111 1.456 0.2 -0.416 + 7 LEU C 112 1.57 0.303 -0.579 + 7 LEU O 113 1.569 0.407 -0.644 + 7 LEU CB 114 1.39 0.141 -0.632 + 7 LEU HB2 115 1.33 0.209 -0.711 + 7 LEU HB3 116 1.49 0.118 -0.692 + 7 LEU CG 117 1.293 0.03 -0.589 + 7 LEU HG 118 1.344 -0.032 -0.502 + 7 LEU CD1 119 1.17 0.088 -0.519 + 7 LEU HD11 120 1.191 0.142 -0.414 + 7 LEU HD12 121 1.107 0.174 -0.574 + 7 LEU HD13 122 1.095 0.006 -0.476 + 7 LEU CD2 123 1.25 -0.049 -0.713 + 7 LEU HD21 124 1.294 -0.032 -0.822 + 7 LEU HD22 125 1.267 -0.168 -0.704 + 7 LEU HD23 126 1.131 -0.042 -0.726 + 8 THR N 127 1.683 0.235 -0.556 + 8 THR H 128 1.688 0.192 -0.446 + 8 THR CA 129 1.812 0.283 -0.606 + 8 THR HA 130 1.818 0.398 -0.574 + 8 THR C 131 1.815 0.262 -0.753 + 8 THR O 132 1.724 0.204 -0.809 + 8 THR CB 133 1.928 0.205 -0.545 + 8 THR HB 134 2.038 0.248 -0.563 + 8 THR OG1 135 1.924 0.069 -0.589 + 8 THR HG1 136 2.017 0.005 -0.549 + 8 THR CG2 137 1.918 0.211 -0.394 + 8 THR HG21 138 1.904 0.112 -0.328 + 8 THR HG22 139 1.851 0.294 -0.34 + 8 THR HG23 140 2.03 0.238 -0.359 + 9 GLN N 141 1.917 0.308 -0.814 + 9 GLN H 142 1.956 0.405 -0.757 + 9 GLN CA 143 1.923 0.289 -0.954 + 9 GLN HA 144 1.838 0.36 -0.998 + 9 GLN C 145 1.939 0.145 -0.982 + 9 GLN O 146 1.89 0.091 -1.082 + 9 GLN CB 147 2.045 0.358 -1.004 + 9 GLN HB2 148 2.075 0.453 -0.938 + 9 GLN HB3 149 2.151 0.302 -1.0 + 9 GLN CG 150 2.052 0.363 -1.154 + 9 GLN HG2 151 2.078 0.262 -1.21 + 9 GLN HG3 152 1.959 0.42 -1.204 + 9 GLN CD 153 2.164 0.452 -1.195 + 9 GLN OE1 154 2.233 0.511 -1.11 + 9 GLN NE2 155 2.183 0.465 -1.325 + 9 GLN HE21 156 2.22 0.395 -1.414 + 9 GLN HE22 157 2.197 0.576 -1.364 + 10 GLU N 158 2.01 0.079 -0.894 + 10 GLU H 159 2.101 0.127 -0.833 + 10 GLU CA 160 2.031 -0.062 -0.916 + 10 GLU HA 161 2.059 -0.071 -1.031 + 10 GLU C 162 1.906 -0.148 -0.9 + 10 GLU O 163 1.883 -0.242 -0.977 + 10 GLU CB 164 2.16 -0.12 -0.863 + 10 GLU HB2 165 2.228 -0.058 -0.785 + 10 GLU HB3 166 2.241 -0.129 -0.951 + 10 GLU CG 167 2.143 -0.25 -0.788 + 10 GLU HG2 168 2.107 -0.348 -0.846 + 10 GLU HG3 169 2.089 -0.238 -0.683 + 10 GLU CD 170 2.278 -0.3 -0.746 + 10 GLU OE1 171 2.353 -0.337 -0.849 + 10 GLU OE2 172 2.313 -0.305 -0.629 + 11 GLN N 173 1.824 -0.113 -0.802 + 11 GLN H 174 1.837 -0.01 -0.747 + 11 GLN CA 175 1.7 -0.183 -0.781 + 11 GLN HA 176 1.716 -0.301 -0.764 + 11 GLN C 177 1.609 -0.166 -0.903 + 11 GLN O 178 1.532 -0.255 -0.939 + 11 GLN CB 179 1.635 -0.131 -0.657 + 11 GLN HB2 180 1.582 -0.047 -0.722 + 11 GLN HB3 181 1.545 -0.185 -0.6 + 11 GLN CG 182 1.717 -0.176 -0.539 + 11 GLN HG2 183 1.718 -0.296 -0.53 + 11 GLN HG3 184 1.833 -0.159 -0.518 + 11 GLN CD 185 1.666 -0.116 -0.412 + 11 GLN OE1 186 1.633 0.003 -0.407 + 11 GLN NE2 187 1.66 -0.199 -0.308 + 11 GLN HE21 188 1.729 -0.163 -0.217 + 11 GLN HE22 189 1.626 -0.304 -0.263 + 12 LEU N 190 1.621 -0.048 -0.969 + 12 LEU H 191 1.691 0.044 -0.948 + 12 LEU CA 192 1.542 -0.016 -1.09 + 12 LEU HA 193 1.429 -0.051 -1.079 + 12 LEU C 194 1.581 -0.096 -1.21 + 12 LEU O 195 1.497 -0.137 -1.289 + 12 LEU CB 196 1.538 0.135 -1.126 + 12 LEU HB2 197 1.646 0.181 -1.148 + 12 LEU HB3 198 1.496 0.153 -1.237 + 12 LEU CG 199 1.453 0.218 -1.03 + 12 LEU HG 200 1.465 0.195 -0.914 + 12 LEU CD1 201 1.492 0.366 -1.04 + 12 LEU HD11 202 1.537 0.424 -0.945 + 12 LEU HD12 203 1.568 0.396 -1.128 + 12 LEU HD13 204 1.401 0.441 -1.062 + 12 LEU CD2 205 1.307 0.202 -1.063 + 12 LEU HD21 206 1.25 0.1 -1.042 + 12 LEU HD22 207 1.278 0.226 -1.178 + 12 LEU HD23 208 1.237 0.287 -1.015 + 13 GLU N 209 1.707 -0.12 -1.227 + 13 GLU H 210 1.797 -0.057 -1.182 + 13 GLU CA 211 1.746 -0.197 -1.339 + 13 GLU HA 212 1.703 -0.155 -1.443 + 13 GLU C 213 1.705 -0.342 -1.32 + 13 GLU O 214 1.666 -0.41 -1.414 + 13 GLU CB 215 1.894 -0.192 -1.351 + 13 GLU HB2 216 1.985 -0.167 -1.277 + 13 GLU HB3 217 1.915 -0.307 -1.372 + 13 GLU CG 218 1.937 -0.077 -1.438 + 13 GLU HG2 219 1.905 0.035 -1.412 + 13 GLU HG3 220 1.908 -0.076 -1.554 + 13 GLU CD 221 2.084 -0.068 -1.442 + 13 GLU OE1 222 2.138 -0.154 -1.524 + 13 GLU OE2 223 2.148 0.011 -1.375 + 14 ASP N 224 1.715 -0.389 -1.193 + 14 ASP H 225 1.76 -0.329 -1.102 + 14 ASP CA 226 1.678 -0.526 -1.153 + 14 ASP HA 227 1.746 -0.602 -1.213 + 14 ASP C 228 1.529 -0.553 -1.192 + 14 ASP O 229 1.493 -0.655 -1.252 + 14 ASP CB 230 1.695 -0.547 -1.0 + 14 ASP HB2 231 1.646 -0.47 -0.923 + 14 ASP HB3 232 1.635 -0.647 -0.974 + 14 ASP CG 233 1.836 -0.572 -0.952 + 14 ASP OD1 234 1.932 -0.585 -1.027 + 14 ASP OD2 235 1.844 -0.584 -0.822 + 15 ALA N 236 1.442 -0.456 -1.158 + 15 ALA H 237 1.477 -0.354 -1.111 + 15 ALA CA 238 1.299 -0.462 -1.188 + 15 ALA HA 239 1.259 -0.559 -1.132 + 15 ALA C 240 1.271 -0.464 -1.342 + 15 ALA O 241 1.18 -0.533 -1.388 + 15 ALA CB 242 1.226 -0.346 -1.122 + 15 ALA HB1 243 1.151 -0.3 -1.203 + 15 ALA HB2 244 1.275 -0.247 -1.079 + 15 ALA HB3 245 1.175 -0.39 -1.023 + 16 ARG N 246 1.349 -0.387 -1.422 + 16 ARG H 247 1.389 -0.29 -1.367 + 16 ARG CA 248 1.335 -0.381 -1.567 + 16 ARG HA 249 1.219 -0.361 -1.588 + 16 ARG C 250 1.376 -0.512 -1.621 + 16 ARG O 251 1.309 -0.567 -1.709 + 16 ARG CB 252 1.422 -0.275 -1.625 + 16 ARG HB2 253 1.513 -0.312 -1.693 + 16 ARG HB3 254 1.477 -0.193 -1.558 + 16 ARG CG 255 1.342 -0.18 -1.711 + 16 ARG HG2 256 1.381 -0.066 -1.699 + 16 ARG HG3 257 1.228 -0.161 -1.683 + 16 ARG CD 258 1.352 -0.208 -1.864 + 16 ARG HD2 259 1.39 -0.314 -1.902 + 16 ARG HD3 260 1.245 -0.186 -1.913 + 16 ARG NE 261 1.45 -0.118 -1.933 + 16 ARG HE 262 1.534 -0.065 -1.869 + 16 ARG CZ 263 1.473 -0.089 -2.066 + 16 ARG NH1 264 1.407 -0.14 -2.171 + 16 ARG HH11 265 1.376 -0.065 -2.258 + 16 ARG HH12 266 1.374 -0.248 -2.209 + 16 ARG NH2 267 1.572 -0.002 -2.089 + 16 ARG HH21 268 1.607 0.095 -2.03 + 16 ARG HH22 269 1.642 -0.004 -2.185 + 17 ARG N 270 1.487 -0.567 -1.566 + 17 ARG H 271 1.57 -0.489 -1.539 + 17 ARG CA 272 1.533 -0.701 -1.609 + 17 ARG HA 273 1.539 -0.697 -1.729 + 17 ARG C 274 1.423 -0.807 -1.582 + 17 ARG O 275 1.387 -0.885 -1.671 + 17 ARG CB 276 1.668 -0.747 -1.553 + 17 ARG HB2 277 1.669 -0.729 -1.436 + 17 ARG HB3 278 1.683 -0.855 -1.603 + 17 ARG CG 279 1.783 -0.673 -1.621 + 17 ARG HG2 280 1.778 -0.687 -1.74 + 17 ARG HG3 281 1.794 -0.554 -1.615 + 17 ARG CD 282 1.921 -0.712 -1.571 + 17 ARG HD2 283 1.985 -0.68 -1.667 + 17 ARG HD3 284 1.959 -0.825 -1.56 + 17 ARG NE 285 1.939 -0.668 -1.434 + 17 ARG HE 286 1.91 -0.73 -1.339 + 17 ARG CZ 287 2.019 -0.569 -1.397 + 17 ARG NH1 288 2.089 -0.505 -1.489 + 17 ARG HH11 289 2.208 -0.51 -1.492 + 17 ARG HH12 290 2.069 -0.442 -1.589 + 17 ARG NH2 291 2.032 -0.532 -1.269 + 17 ARG HH21 292 2.088 -0.429 -1.246 + 17 ARG HH22 293 2.104 -0.6 -1.203 + 18 LEU N 294 1.37 -0.808 -1.46 + 18 LEU H 295 1.38 -0.703 -1.407 + 18 LEU CA 296 1.267 -0.901 -1.42 + 18 LEU HA 297 1.312 -1.009 -1.44 + 18 LEU C 298 1.142 -0.896 -1.509 + 18 LEU O 299 1.094 -0.997 -1.556 + 18 LEU CB 300 1.232 -0.877 -1.272 + 18 LEU HB2 301 1.204 -0.762 -1.254 + 18 LEU HB3 302 1.321 -0.9 -1.196 + 18 LEU CG 303 1.112 -0.952 -1.215 + 18 LEU HG 304 1.015 -0.944 -1.284 + 18 LEU CD1 305 1.141 -1.102 -1.206 + 18 LEU HD11 306 1.041 -1.158 -1.171 + 18 LEU HD12 307 1.229 -1.135 -1.133 + 18 LEU HD13 308 1.172 -1.155 -1.309 + 18 LEU CD2 309 1.081 -0.897 -1.075 + 18 LEU HD21 310 0.994 -0.957 -1.021 + 18 LEU HD22 311 1.053 -0.782 -1.075 + 18 LEU HD23 312 1.176 -0.894 -1.003 + 19 LYS N 313 1.089 -0.777 -1.53 + 19 LYS H 314 1.115 -0.687 -1.46 + 19 LYS CA 315 0.971 -0.759 -1.614 + 19 LYS HA 316 0.883 -0.822 -1.564 + 19 LYS C 317 0.992 -0.804 -1.761 + 19 LYS O 318 0.899 -0.852 -1.826 + 19 LYS CB 319 0.934 -0.614 -1.613 + 19 LYS HB2 320 0.943 -0.562 -1.506 + 19 LYS HB3 321 1.006 -0.554 -1.689 + 19 LYS CG 322 0.797 -0.588 -1.665 + 19 LYS HG2 323 0.705 -0.641 -1.611 + 19 LYS HG3 324 0.779 -0.629 -1.776 + 19 LYS CD 325 0.77 -0.441 -1.67 + 19 LYS HD2 326 0.86 -0.384 -1.726 + 19 LYS HD3 327 0.755 -0.388 -1.565 + 19 LYS CE 328 0.649 -0.409 -1.753 + 19 LYS HE2 329 0.547 -0.471 -1.753 + 19 LYS HE3 330 0.693 -0.415 -1.865 + 19 LYS NZ 331 0.61 -0.268 -1.742 + 19 LYS HZ1 332 0.651 -0.235 -1.85 + 19 LYS HZ2 333 0.689 -0.206 -1.677 + 19 LYS HZ3 334 0.506 -0.211 -1.741 + 20 ALA N 335 1.115 -0.789 -1.814 + 20 ALA H 336 1.19 -0.711 -1.766 + 20 ALA CA 337 1.145 -0.83 -1.952 + 20 ALA HA 338 1.069 -0.779 -2.029 + 20 ALA C 339 1.144 -0.983 -1.967 + 20 ALA O 340 1.103 -1.035 -2.071 + 20 ALA CB 341 1.279 -0.774 -1.999 + 20 ALA HB1 342 1.372 -0.738 -1.935 + 20 ALA HB2 343 1.26 -0.673 -2.061 + 20 ALA HB3 344 1.334 -0.838 -2.084 + 21 ILE N 345 1.191 -1.053 -1.862 + 21 ILE H 346 1.26 -0.988 -1.791 + 21 ILE CA 347 1.195 -1.196 -1.86 + 21 ILE HA 348 1.246 -1.241 -1.959 + 21 ILE C 349 1.053 -1.243 -1.858 + 21 ILE O 350 1.016 -1.335 -1.929 + 21 ILE CB 351 1.268 -1.245 -1.74 + 21 ILE HB 352 1.249 -1.193 -1.635 + 21 ILE CG1 353 1.417 -1.24 -1.772 + 21 ILE HG12 354 1.459 -1.315 -1.857 + 21 ILE HG13 355 1.46 -1.136 -1.813 + 21 ILE CG2 356 1.224 -1.388 -1.713 + 21 ILE HG21 357 1.267 -1.434 -1.612 + 21 ILE HG22 358 1.269 -1.459 -1.8 + 21 ILE HG23 359 1.108 -1.412 -1.7 + 21 ILE CD1 360 1.509 -1.269 -1.655 + 21 ILE HD11 361 1.515 -1.164 -1.598 + 21 ILE HD12 362 1.617 -1.277 -1.703 + 21 ILE HD13 363 1.491 -1.359 -1.578 + 22 TYR N 364 0.971 -1.176 -1.775 + 22 TYR H 365 1.002 -1.081 -1.712 + 22 TYR CA 366 0.828 -1.208 -1.762 + 22 TYR HA 367 0.804 -1.324 -1.75 + 22 TYR C 368 0.756 -1.186 -1.893 + 22 TYR O 369 0.673 -1.265 -1.935 + 22 TYR CB 370 0.759 -1.133 -1.646 + 22 TYR HB2 371 0.84 -1.183 -1.575 + 22 TYR HB3 372 0.735 -1.03 -1.592 + 22 TYR CG 373 0.609 -1.138 -1.656 + 22 TYR CD1 374 0.538 -1.244 -1.601 + 22 TYR HD1 375 0.586 -1.307 -1.513 + 22 TYR CD2 376 0.54 -1.035 -1.721 + 22 TYR HD2 377 0.579 -0.923 -1.736 + 22 TYR CE1 378 0.399 -1.248 -1.611 + 22 TYR HE1 379 0.337 -1.315 -1.537 + 22 TYR CE2 380 0.401 -1.036 -1.73 + 22 TYR HE2 381 0.349 -0.943 -1.784 + 22 TYR CZ 382 0.332 -1.144 -1.676 + 22 TYR OH 383 0.196 -1.148 -1.685 + 22 TYR HH 384 0.086 -1.107 -1.689 + 23 GLU N 385 0.788 -1.08 -1.959 + 23 GLU H 386 0.883 -1.011 -1.946 + 23 GLU CA 387 0.722 -1.062 -2.084 + 23 GLU HA 388 0.605 -1.058 -2.068 + 23 GLU C 389 0.767 -1.174 -2.183 + 23 GLU O 390 0.684 -1.234 -2.251 + 23 GLU CB 391 0.757 -0.925 -2.147 + 23 GLU HB2 392 0.694 -0.911 -2.249 + 23 GLU HB3 393 0.866 -0.902 -2.188 + 23 GLU CG 394 0.72 -0.799 -2.064 + 23 GLU HG2 395 0.759 -0.699 -2.119 + 23 GLU HG3 396 0.737 -0.791 -1.947 + 23 GLU CD 397 0.572 -0.78 -2.056 + 23 GLU OE1 398 0.509 -0.862 -2.135 + 23 GLU OE2 399 0.517 -0.7 -1.982 + 24 LYS N 400 0.898 -1.2 -2.195 + 24 LYS H 401 0.975 -1.122 -2.154 + 24 LYS CA 402 0.944 -1.302 -2.288 + 24 LYS HA 403 0.908 -1.275 -2.4 + 24 LYS C 404 0.886 -1.433 -2.262 + 24 LYS O 405 0.858 -1.509 -2.355 + 24 LYS CB 406 1.092 -1.324 -2.284 + 24 LYS HB2 407 1.127 -1.427 -2.337 + 24 LYS HB3 408 1.133 -1.346 -2.174 + 24 LYS CG 409 1.172 -1.218 -2.355 + 24 LYS HG2 410 1.202 -1.265 -2.462 + 24 LYS HG3 411 1.12 -1.121 -2.402 + 24 LYS CD 412 1.291 -1.178 -2.27 + 24 LYS HD2 413 1.258 -1.081 -2.21 + 24 LYS HD3 414 1.347 -1.278 -2.234 + 24 LYS CE 415 1.407 -1.113 -2.343 + 24 LYS HE2 416 1.449 -1.18 -2.434 + 24 LYS HE3 417 1.378 -1.014 -2.405 + 24 LYS NZ 418 1.516 -1.076 -2.25 + 24 LYS HZ1 419 1.608 -1.152 -2.264 + 24 LYS HZ2 420 1.515 -1.06 -2.132 + 24 LYS HZ3 421 1.569 -0.974 -2.287 + 25 LYS N 422 0.868 -1.464 -2.137 + 25 LYS H 423 0.852 -1.394 -2.043 + 25 LYS CA 424 0.818 -1.594 -2.111 + 25 LYS HA 425 0.827 -1.659 -2.21 + 25 LYS C 426 0.68 -1.612 -2.066 + 25 LYS O 427 0.643 -1.727 -2.047 + 25 LYS CB 428 0.899 -1.663 -2.004 + 25 LYS HB2 429 0.88 -1.597 -1.906 + 25 LYS HB3 430 0.869 -1.777 -1.989 + 25 LYS CG 431 1.047 -1.661 -2.033 + 25 LYS HG2 432 1.103 -1.558 -2.055 + 25 LYS HG3 433 1.071 -1.715 -2.137 + 25 LYS CD 434 1.134 -1.722 -1.924 + 25 LYS HD2 435 1.244 -1.696 -1.965 + 25 LYS HD3 436 1.127 -1.681 -1.813 + 25 LYS CE 437 1.126 -1.874 -1.916 + 25 LYS HE2 438 1.108 -1.931 -2.02 + 25 LYS HE3 439 1.053 -1.93 -1.84 + 25 LYS NZ 440 1.252 -1.936 -1.871 + 25 LYS HZ1 441 1.308 -1.91 -1.769 + 25 LYS HZ2 442 1.245 -2.056 -1.87 + 25 LYS HZ3 443 1.34 -1.907 -1.947 + 26 LYS N 444 0.6 -1.511 -2.042 + 26 LYS H 445 0.614 -1.417 -2.112 + 26 LYS CA 446 0.465 -1.541 -1.993 + 26 LYS HA 447 0.495 -1.606 -1.898 + 26 LYS C 448 0.382 -1.628 -2.083 + 26 LYS O 449 0.29 -1.696 -2.035 + 26 LYS CB 450 0.388 -1.419 -1.959 + 26 LYS HB2 451 0.452 -1.355 -1.883 + 26 LYS HB3 452 0.287 -1.437 -1.897 + 26 LYS CG 453 0.349 -1.351 -2.087 + 26 LYS HG2 454 0.405 -1.36 -2.192 + 26 LYS HG3 455 0.243 -1.398 -2.119 + 26 LYS CD 456 0.356 -1.202 -2.077 + 26 LYS HD2 457 0.373 -1.143 -1.975 + 26 LYS HD3 458 0.425 -1.156 -2.163 + 26 LYS CE 459 0.222 -1.136 -2.113 + 26 LYS HE2 460 0.192 -1.025 -2.085 + 26 LYS HE3 461 0.221 -1.139 -2.233 + 26 LYS NZ 462 0.106 -1.219 -2.049 + 26 LYS HZ1 463 0.049 -1.281 -2.134 + 26 LYS HZ2 464 0.01 -1.15 -2.024 + 26 LYS HZ3 465 0.117 -1.277 -1.946 + 27 ASN N 466 0.411 -1.623 -2.216 + 27 ASN H 467 0.488 -1.567 -2.288 + 27 ASN CA 468 0.335 -1.705 -2.309 + 27 ASN HA 469 0.221 -1.709 -2.272 + 27 ASN C 470 0.368 -1.844 -2.298 + 27 ASN O 471 0.278 -1.923 -2.278 + 27 ASN CB 472 0.298 -1.657 -2.451 + 27 ASN HB2 473 0.393 -1.629 -2.518 + 27 ASN HB3 474 0.24 -1.734 -2.522 + 27 ASN CG 475 0.218 -1.527 -2.451 + 27 ASN OD1 476 0.262 -1.426 -2.507 + 27 ASN ND2 477 0.102 -1.528 -2.386 + 27 ASN HD21 478 0.05 -1.423 -2.363 + 27 ASN HD22 479 0.007 -1.6 -2.401 + 28 GLU N 480 0.496 -1.878 -2.309 + 28 GLU H 481 0.562 -1.811 -2.381 + 28 GLU CA 482 0.535 -2.017 -2.3 + 28 GLU HA 483 0.464 -2.077 -2.375 + 28 GLU C 484 0.509 -2.079 -2.167 + 28 GLU O 485 0.491 -2.199 -2.16 + 28 GLU CB 486 0.675 -2.045 -2.35 + 28 GLU HB2 487 0.69 -2.162 -2.371 + 28 GLU HB3 488 0.694 -2.004 -2.461 + 28 GLU CG 489 0.778 -2.001 -2.246 + 28 GLU HG2 490 0.783 -2.093 -2.169 + 28 GLU HG3 491 0.773 -1.883 -2.24 + 28 GLU CD 492 0.921 -2.009 -2.293 + 28 GLU OE1 493 0.974 -1.923 -2.362 + 28 GLU OE2 494 0.984 -2.116 -2.25 + 29 LEU N 495 0.505 -1.997 -2.061 + 29 LEU H 496 0.537 -1.886 -2.08 + 29 LEU CA 497 0.475 -2.048 -1.927 + 29 LEU HA 498 0.468 -2.168 -1.926 + 29 LEU C 499 0.328 -2.038 -1.893 + 29 LEU O 500 0.28 -2.089 -1.792 + 29 LEU CB 501 0.556 -1.975 -1.819 + 29 LEU HB2 502 0.529 -1.86 -1.833 + 29 LEU HB3 503 0.519 -2.021 -1.715 + 29 LEU CG 504 0.703 -2.005 -1.831 + 29 LEU HG 505 0.752 -2.001 -1.94 + 29 LEU CD1 506 0.784 -1.921 -1.734 + 29 LEU HD11 507 0.835 -1.997 -1.657 + 29 LEU HD12 508 0.713 -1.85 -1.67 + 29 LEU HD13 509 0.866 -1.843 -1.769 + 29 LEU CD2 510 0.725 -2.152 -1.801 + 29 LEU HD21 511 0.672 -2.204 -1.707 + 29 LEU HD22 512 0.694 -2.232 -1.885 + 29 LEU HD23 513 0.843 -2.173 -1.802 + 30 GLY N 514 0.255 -1.97 -1.977 + 30 GLY H 515 0.27 -1.914 -2.08 + 30 GLY CA 516 0.113 -1.954 -1.95 + 30 GLY HA2 517 0.065 -2.064 -1.951 + 30 GLY HA3 518 0.038 -1.902 -2.027 + 30 GLY C 519 0.087 -1.876 -1.821 + 30 GLY O 520 0.01 -1.918 -1.735 + 31 LEU N 521 0.151 -1.761 -1.811 + 31 LEU H 522 0.19 -1.682 -1.889 + 31 LEU CA 523 0.139 -1.674 -1.694 + 31 LEU HA 524 0.056 -1.727 -1.627 + 31 LEU C 525 0.064 -1.543 -1.719 + 31 LEU O 526 0.048 -1.497 -1.832 + 31 LEU CB 527 0.285 -1.632 -1.649 + 31 LEU HB2 528 0.263 -1.529 -1.596 + 31 LEU HB3 529 0.376 -1.602 -1.719 + 31 LEU CG 530 0.37 -1.747 -1.593 + 31 LEU HG 531 0.36 -1.845 -1.658 + 31 LEU CD1 532 0.514 -1.702 -1.566 + 31 LEU HD11 533 0.518 -1.619 -1.481 + 31 LEU HD12 534 0.568 -1.796 -1.515 + 31 LEU HD13 535 0.576 -1.656 -1.656 + 31 LEU CD2 536 0.306 -1.8 -1.466 + 31 LEU HD21 537 0.211 -1.87 -1.487 + 31 LEU HD22 538 0.373 -1.872 -1.399 + 31 LEU HD23 539 0.279 -1.717 -1.386 + 32 SER N 540 0.021 -1.484 -1.607 + 32 SER H 541 0.069 -1.521 -1.506 + 32 SER CA 542 -0.046 -1.355 -1.598 + 32 SER HA 543 -0.027 -1.303 -1.704 + 32 SER C 544 0.001 -1.294 -1.467 + 32 SER O 545 0.045 -1.366 -1.378 + 32 SER CB 546 -0.196 -1.362 -1.598 + 32 SER HB2 547 -0.24 -1.26 -1.641 + 32 SER HB3 548 -0.248 -1.444 -1.667 + 32 SER OG 549 -0.24 -1.406 -1.472 + 32 SER HG 550 -0.346 -1.461 -1.457 + 33 GLN N 551 -0.008 -1.163 -1.453 + 33 GLN H 552 -0.09 -1.093 -1.498 + 33 GLN CA 553 0.034 -1.104 -1.328 + 33 GLN HA 554 0.146 -1.138 -1.307 + 33 GLN C 555 -0.055 -1.158 -1.216 + 33 GLN O 556 -0.01 -1.176 -1.103 + 33 GLN CB 557 0.028 -0.95 -1.33 + 33 GLN HB2 558 -0.07 -0.895 -1.372 + 33 GLN HB3 559 0.047 -0.915 -1.218 + 33 GLN CG 560 0.139 -0.894 -1.418 + 33 GLN HG2 561 0.138 -0.91 -1.536 + 33 GLN HG3 562 0.241 -0.936 -1.373 + 33 GLN CD 563 0.162 -0.746 -1.406 + 33 GLN OE1 564 0.095 -0.677 -1.329 + 33 GLN NE2 565 0.257 -0.698 -1.486 + 33 GLN HE21 566 0.307 -0.603 -1.434 + 33 GLN HE22 567 0.304 -0.727 -1.591 + 34 GLU N 568 -0.183 -1.184 -1.247 + 34 GLU H 569 -0.222 -1.176 -1.358 + 34 GLU CA 570 -0.271 -1.237 -1.145 + 34 GLU HA 571 -0.267 -1.179 -1.041 + 34 GLU C 572 -0.234 -1.379 -1.111 + 34 GLU O 573 -0.244 -1.417 -0.995 + 34 GLU CB 574 -0.418 -1.22 -1.181 + 34 GLU HB2 575 -0.475 -1.315 -1.225 + 34 GLU HB3 576 -0.486 -1.209 -1.083 + 34 GLU CG 577 -0.426 -1.102 -1.275 + 34 GLU HG2 578 -0.356 -1.007 -1.287 + 34 GLU HG3 579 -0.475 -1.146 -1.376 + 34 GLU CD 580 -0.534 -1.003 -1.248 + 34 GLU OE1 581 -0.547 -0.97 -1.12 + 34 GLU OE2 582 -0.603 -0.954 -1.337 + 35 SER N 583 -0.191 -1.461 -1.207 + 35 SER H 584 -0.147 -1.428 -1.31 + 35 SER CA 585 -0.154 -1.595 -1.166 + 35 SER HA 586 -0.251 -1.644 -1.113 + 35 SER C 587 -0.028 -1.588 -1.085 + 35 SER O 588 -0.018 -1.654 -0.982 + 35 SER CB 589 -0.136 -1.696 -1.276 + 35 SER HB2 590 -0.108 -1.807 -1.239 + 35 SER HB3 591 -0.233 -1.727 -1.34 + 35 SER OG 592 -0.035 -1.652 -1.363 + 35 SER HG 593 0.07 -1.703 -1.349 + 36 VAL N 594 0.073 -1.508 -1.13 + 36 VAL H 595 0.057 -1.402 -1.178 + 36 VAL CA 596 0.201 -1.494 -1.054 + 36 VAL HA 597 0.234 -1.609 -1.056 + 36 VAL C 598 0.168 -1.456 -0.907 + 36 VAL O 599 0.216 -1.521 -0.813 + 36 VAL CB 600 0.306 -1.399 -1.118 + 36 VAL HB 601 0.277 -1.285 -1.135 + 36 VAL CG1 602 0.427 -1.384 -1.026 + 36 VAL HG11 603 0.425 -1.44 -0.921 + 36 VAL HG12 604 0.524 -1.427 -1.08 + 36 VAL HG13 605 0.454 -1.271 -1.002 + 36 VAL CG2 606 0.35 -1.448 -1.257 + 36 VAL HG21 607 0.455 -1.409 -1.297 + 36 VAL HG22 608 0.276 -1.408 -1.341 + 36 VAL HG23 609 0.362 -1.566 -1.255 + 37 ALA N 610 0.083 -1.351 -0.888 + 37 ALA H 611 0.107 -1.26 -0.958 + 37 ALA CA 612 0.04 -1.304 -0.754 + 37 ALA HA 613 0.141 -1.278 -0.697 + 37 ALA C 614 -0.009 -1.42 -0.667 + 37 ALA O 615 0.034 -1.439 -0.553 + 37 ALA CB 616 -0.068 -1.196 -0.765 + 37 ALA HB1 617 -0.047 -1.111 -0.846 + 37 ALA HB2 618 -0.182 -1.227 -0.784 + 37 ALA HB3 619 -0.072 -1.145 -0.657 + 38 ASP N 620 -0.1 -1.5 -0.725 + 38 ASP H 621 -0.163 -1.479 -0.823 + 38 ASP CA 622 -0.157 -1.616 -0.66 + 38 ASP HA 623 -0.228 -1.591 -0.566 + 38 ASP C 624 -0.05 -1.707 -0.609 + 38 ASP O 625 -0.051 -1.749 -0.493 + 38 ASP CB 626 -0.248 -1.693 -0.755 + 38 ASP HB2 627 -0.31 -1.778 -0.815 + 38 ASP HB3 628 -0.182 -1.785 -0.716 + 38 ASP CG 629 -0.379 -1.624 -0.779 + 38 ASP OD1 630 -0.431 -1.549 -0.697 + 38 ASP OD2 631 -0.431 -1.652 -0.895 + 39 LYS N 632 0.045 -1.737 -0.698 + 39 LYS H 633 0.043 -1.717 -0.814 + 39 LYS CA 634 0.155 -1.824 -0.661 + 39 LYS HA 635 0.102 -1.921 -0.616 + 39 LYS C 636 0.236 -1.769 -0.552 + 39 LYS O 637 0.302 -1.841 -0.479 + 39 LYS CB 638 0.248 -1.846 -0.775 + 39 LYS HB2 639 0.337 -1.86 -0.854 + 39 LYS HB3 640 0.269 -1.73 -0.762 + 39 LYS CG 641 0.239 -1.988 -0.818 + 39 LYS HG2 642 0.329 -2.026 -0.747 + 39 LYS HG3 643 0.164 -2.072 -0.776 + 39 LYS CD 644 0.2 -2.009 -0.963 + 39 LYS HD2 645 0.08 -2.001 -0.966 + 39 LYS HD3 646 0.231 -1.934 -1.05 + 39 LYS CE 647 0.226 -2.152 -1.004 + 39 LYS HE2 648 0.268 -2.236 -0.93 + 39 LYS HE3 649 0.122 -2.2 -1.04 + 39 LYS NZ 650 0.318 -2.162 -1.12 + 39 LYS HZ1 651 0.266 -2.129 -1.223 + 39 LYS HZ2 652 0.344 -2.278 -1.144 + 39 LYS HZ3 653 0.43 -2.122 -1.107 + 40 MET N 654 0.236 -1.642 -0.541 + 40 MET H 655 0.207 -1.552 -0.611 + 40 MET CA 656 0.316 -1.589 -0.438 + 40 MET HA 657 0.391 -1.663 -0.382 + 40 MET C 658 0.232 -1.557 -0.319 + 40 MET O 659 0.286 -1.517 -0.218 + 40 MET CB 660 0.391 -1.461 -0.484 + 40 MET HB2 661 0.332 -1.364 -0.518 + 40 MET HB3 662 0.45 -1.434 -0.384 + 40 MET CG 663 0.488 -1.481 -0.601 + 40 MET HG2 664 0.58 -1.55 -0.573 + 40 MET HG3 665 0.451 -1.506 -0.711 + 40 MET SD 666 0.559 -1.324 -0.66 + 40 MET CE 667 0.665 -1.282 -0.52 + 40 MET HE1 668 0.6 -1.232 -0.434 + 40 MET HE2 669 0.719 -1.191 -0.575 + 40 MET HE3 670 0.73 -1.37 -0.473 + 41 GLY N 671 0.101 -1.567 -0.327 + 41 GLY H 672 0.005 -1.61 -0.381 + 41 GLY CA 673 0.024 -1.531 -0.21 + 41 GLY HA2 674 0.075 -1.57 -0.108 + 41 GLY HA3 675 -0.082 -1.582 -0.189 + 41 GLY C 676 0.01 -1.378 -0.188 + 41 GLY O 677 0.021 -1.332 -0.073 + 42 MET N 678 -0.006 -1.3 -0.297 + 42 MET H 679 -0.016 -1.34 -0.407 + 42 MET CA 680 -0.025 -1.153 -0.294 + 42 MET HA 681 -0.097 -1.142 -0.199 + 42 MET C 682 -0.122 -1.113 -0.403 + 42 MET O 683 -0.171 -1.198 -0.477 + 42 MET CB 684 0.103 -1.07 -0.298 + 42 MET HB2 685 0.093 -0.955 -0.274 + 42 MET HB3 686 0.16 -1.112 -0.202 + 42 MET CG 687 0.183 -1.082 -0.426 + 42 MET HG2 688 0.141 -1.017 -0.516 + 42 MET HG3 689 0.229 -1.19 -0.446 + 42 MET SD 690 0.327 -0.974 -0.42 + 42 MET CE 691 0.429 -1.064 -0.301 + 42 MET HE1 692 0.526 -1.004 -0.334 + 42 MET HE2 693 0.438 -1.18 -0.276 + 42 MET HE3 694 0.4 -1.027 -0.191 + 43 GLY N 695 -0.153 -0.987 -0.418 + 43 GLY H 696 -0.135 -0.885 -0.362 + 43 GLY CA 697 -0.245 -0.954 -0.523 + 43 GLY HA2 698 -0.336 -1.031 -0.539 + 43 GLY HA3 699 -0.313 -0.864 -0.483 + 43 GLY C 700 -0.173 -0.901 -0.645 + 43 GLY O 701 -0.053 -0.876 -0.64 + 44 GLN N 702 -0.247 -0.882 -0.755 + 44 GLN H 703 -0.366 -0.882 -0.743 + 44 GLN CA 704 -0.19 -0.829 -0.878 + 44 GLN HA 705 -0.109 -0.911 -0.908 + 44 GLN C 706 -0.117 -0.696 -0.857 + 44 GLN O 707 -0.014 -0.672 -0.919 + 44 GLN CB 708 -0.289 -0.819 -0.994 + 44 GLN HB2 709 -0.33 -0.932 -0.995 + 44 GLN HB3 710 -0.387 -0.753 -0.975 + 44 GLN CG 711 -0.227 -0.756 -1.119 + 44 GLN HG2 712 -0.122 -0.807 -1.101 + 44 GLN HG3 713 -0.263 -0.777 -1.23 + 44 GLN CD 714 -0.255 -0.609 -1.136 + 44 GLN OE1 715 -0.356 -0.554 -1.088 + 44 GLN NE2 716 -0.165 -0.544 -1.208 + 44 GLN HE21 717 -0.08 -0.49 -1.145 + 44 GLN HE22 718 -0.155 -0.53 -1.325 + 45 SER N 719 -0.17 -0.609 -0.772 + 45 SER H 720 -0.28 -0.616 -0.727 + 45 SER CA 721 -0.1 -0.485 -0.752 + 45 SER HA 722 -0.071 -0.441 -0.86 + 45 SER C 723 0.035 -0.505 -0.681 + 45 SER O 724 0.128 -0.428 -0.706 + 45 SER CB 725 -0.183 -0.373 -0.692 + 45 SER HB2 726 -0.112 -0.279 -0.682 + 45 SER HB3 727 -0.272 -0.369 -0.768 + 45 SER OG 728 -0.202 -0.397 -0.554 + 45 SER HG 729 -0.258 -0.445 -0.462 + 46 GLY N 730 0.048 -0.607 -0.593 + 46 GLY H 731 -0.048 -0.644 -0.534 + 46 GLY CA 732 0.174 -0.635 -0.522 + 46 GLY HA2 733 0.164 -0.721 -0.44 + 46 GLY HA3 734 0.222 -0.545 -0.461 + 46 GLY C 735 0.279 -0.677 -0.624 + 46 GLY O 736 0.394 -0.634 -0.618 + 47 VAL N 737 0.238 -0.762 -0.72 + 47 VAL H 738 0.144 -0.831 -0.699 + 47 VAL CA 739 0.33 -0.807 -0.825 + 47 VAL HA 740 0.437 -0.83 -0.778 + 47 VAL C 741 0.36 -0.696 -0.921 + 47 VAL O 742 0.473 -0.682 -0.966 + 47 VAL CB 743 0.277 -0.922 -0.905 + 47 VAL HB 744 0.166 -0.913 -0.948 + 47 VAL CG1 745 0.358 -0.942 -1.034 + 47 VAL HG11 746 0.297 -0.906 -1.13 + 47 VAL HG12 747 0.385 -1.055 -1.061 + 47 VAL HG13 748 0.465 -0.891 -1.041 + 47 VAL CG2 749 0.285 -1.042 -0.815 + 47 VAL HG21 750 0.175 -1.065 -0.773 + 47 VAL HG22 751 0.346 -1.025 -0.714 + 47 VAL HG23 752 0.333 -1.142 -0.856 + 48 GLY N 753 0.257 -0.616 -0.955 + 48 GLY H 754 0.159 -0.588 -0.896 + 48 GLY CA 755 0.273 -0.502 -1.047 + 48 GLY HA2 756 0.299 -0.555 -1.15 + 48 GLY HA3 757 0.182 -0.433 -1.08 + 48 GLY C 758 0.377 -0.403 -0.991 + 48 GLY O 759 0.459 -0.347 -1.064 + 49 ALA N 760 0.373 -0.383 -0.857 + 49 ALA H 761 0.294 -0.426 -0.782 + 49 ALA CA 762 0.467 -0.295 -0.787 + 49 ALA HA 763 0.445 -0.197 -0.851 + 49 ALA C 764 0.612 -0.344 -0.806 + 49 ALA O 765 0.7 -0.265 -0.84 + 49 ALA CB 766 0.431 -0.28 -0.64 + 49 ALA HB1 767 0.333 -0.213 -0.624 + 49 ALA HB2 768 0.516 -0.22 -0.581 + 49 ALA HB3 769 0.418 -0.377 -0.571 + 50 LEU N 770 0.637 -0.475 -0.79 + 50 LEU H 771 0.557 -0.537 -0.728 + 50 LEU CA 772 0.771 -0.532 -0.809 + 50 LEU HA 773 0.852 -0.465 -0.754 + 50 LEU C 774 0.815 -0.519 -0.952 + 50 LEU O 775 0.927 -0.476 -0.981 + 50 LEU CB 776 0.774 -0.684 -0.778 + 50 LEU HB2 777 0.783 -0.803 -0.786 + 50 LEU HB3 778 0.832 -0.697 -0.882 + 50 LEU CG 779 0.749 -0.711 -0.632 + 50 LEU HG 780 0.651 -0.673 -0.576 + 50 LEU CD1 781 0.734 -0.86 -0.605 + 50 LEU HD11 782 0.733 -0.875 -0.486 + 50 LEU HD12 783 0.807 -0.949 -0.637 + 50 LEU HD13 784 0.624 -0.9 -0.632 + 50 LEU CD2 785 0.864 -0.654 -0.55 + 50 LEU HD21 786 0.815 -0.588 -0.462 + 50 LEU HD22 787 0.953 -0.603 -0.61 + 50 LEU HD23 788 0.919 -0.731 -0.478 + 51 PHE N 789 0.728 -0.558 -1.043 + 51 PHE H 790 0.611 -0.563 -1.031 + 51 PHE CA 791 0.764 -0.551 -1.183 + 51 PHE HA 792 0.869 -0.6 -1.212 + 51 PHE C 793 0.795 -0.411 -1.231 + 51 PHE O 794 0.884 -0.389 -1.313 + 51 PHE CB 795 0.655 -0.606 -1.279 + 51 PHE HB2 796 0.671 -0.572 -1.392 + 51 PHE HB3 797 0.544 -0.57 -1.253 + 51 PHE CG 798 0.645 -0.757 -1.283 + 51 PHE CD1 799 0.724 -0.833 -1.197 + 51 PHE HD1 800 0.802 -0.801 -1.114 + 51 PHE CD2 801 0.554 -0.825 -1.363 + 51 PHE HD2 802 0.48 -0.766 -1.434 + 51 PHE CE1 803 0.718 -0.973 -1.193 + 51 PHE HE1 804 0.77 -1.032 -1.105 + 51 PHE CE2 805 0.547 -0.964 -1.361 + 51 PHE HE2 806 0.459 -1.027 -1.41 + 51 PHE CZ 807 0.628 -1.039 -1.275 + 51 PHE HZ 808 0.634 -1.158 -1.278 + 52 ASN N 809 0.717 -0.316 -1.182 + 52 ASN H 810 0.668 -0.305 -1.075 + 52 ASN CA 811 0.733 -0.18 -1.225 + 52 ASN HA 812 0.791 -0.164 -1.328 + 52 ASN C 813 0.825 -0.092 -1.146 + 52 ASN O 814 0.82 0.029 -1.163 + 52 ASN CB 815 0.6 -0.111 -1.254 + 52 ASN HB2 816 0.531 -0.087 -1.159 + 52 ASN HB3 817 0.614 -0.002 -1.302 + 52 ASN CG 818 0.526 -0.174 -1.371 + 52 ASN OD1 819 0.57 -0.165 -1.486 + 52 ASN ND2 820 0.414 -0.238 -1.34 + 52 ASN HD21 821 0.298 -0.237 -1.32 + 52 ASN HD22 822 0.437 -0.353 -1.323 + 53 GLY N 823 0.909 -0.148 -1.06 + 53 GLY H 824 0.932 -0.263 -1.044 + 53 GLY CA 825 1.003 -0.07 -0.983 + 53 GLY HA2 826 1.092 -0.135 -0.939 + 53 GLY HA3 827 1.045 0.005 -1.066 + 53 GLY C 828 0.942 0.025 -0.883 + 53 GLY O 829 0.996 0.131 -0.859 + 54 ILE N 830 0.833 -0.014 -0.821 + 54 ILE H 831 0.835 -0.131 -0.828 + 54 ILE CA 832 0.772 0.07 -0.721 + 54 ILE HA 833 0.814 0.182 -0.723 + 54 ILE C 834 0.817 0.021 -0.586 + 54 ILE O 835 0.852 0.1 -0.5 + 54 ILE CB 836 0.623 0.067 -0.731 + 54 ILE HB 837 0.579 -0.042 -0.748 + 54 ILE CG1 838 0.579 0.144 -0.855 + 54 ILE HG12 839 0.609 0.254 -0.819 + 54 ILE HG13 840 0.616 0.139 -0.968 + 54 ILE CG2 841 0.557 0.12 -0.603 + 54 ILE HG21 842 0.455 0.18 -0.615 + 54 ILE HG22 843 0.519 0.038 -0.524 + 54 ILE HG23 844 0.625 0.205 -0.552 + 54 ILE CD1 845 0.431 0.128 -0.886 + 54 ILE HD11 846 0.374 0.217 -0.831 + 54 ILE HD12 847 0.401 0.152 -1.0 + 54 ILE HD13 848 0.369 0.029 -0.859 + 55 ASN N 849 0.815 -0.112 -0.567 + 55 ASN H 850 0.775 -0.204 -0.63 + 55 ASN CA 851 0.858 -0.173 -0.441 + 55 ASN HA 852 0.878 -0.093 -0.355 + 55 ASN C 853 0.98 -0.255 -0.474 + 55 ASN O 854 0.988 -0.312 -0.581 + 55 ASN CB 855 0.751 -0.266 -0.378 + 55 ASN HB2 856 0.776 -0.308 -0.269 + 55 ASN HB3 857 0.756 -0.359 -0.451 + 55 ASN CG 858 0.632 -0.195 -0.315 + 55 ASN OD1 859 0.642 -0.079 -0.272 + 55 ASN ND2 860 0.518 -0.263 -0.31 + 55 ASN HD21 861 0.412 -0.226 -0.349 + 55 ASN HD22 862 0.523 -0.365 -0.249 + 56 ALA N 863 1.074 -0.261 -0.387 + 56 ALA H 864 1.06 -0.229 -0.273 + 56 ALA CA 865 1.191 -0.336 -0.419 + 56 ALA HA 866 1.213 -0.331 -0.536 + 56 ALA C 867 1.178 -0.482 -0.388 + 56 ALA O 868 1.102 -0.52 -0.299 + 56 ALA CB 869 1.304 -0.282 -0.334 + 56 ALA HB1 870 1.302 -0.178 -0.274 + 56 ALA HB2 871 1.406 -0.28 -0.396 + 56 ALA HB3 872 1.327 -0.35 -0.238 + 57 LEU N 873 1.257 -0.563 -0.458 + 57 LEU H 874 1.347 -0.509 -0.515 + 57 LEU CA 875 1.263 -0.707 -0.436 + 57 LEU HA 876 1.152 -0.735 -0.407 + 57 LEU C 877 1.343 -0.73 -0.307 + 57 LEU O 878 1.425 -0.646 -0.27 + 57 LEU CB 879 1.356 -0.773 -0.542 + 57 LEU HB2 880 1.453 -0.702 -0.548 + 57 LEU HB3 881 1.393 -0.881 -0.509 + 57 LEU CG 882 1.298 -0.785 -0.682 + 57 LEU HG 883 1.247 -0.681 -0.71 + 57 LEU CD1 884 1.406 -0.809 -0.787 + 57 LEU HD11 885 1.521 -0.801 -0.758 + 57 LEU HD12 886 1.391 -0.907 -0.855 + 57 LEU HD13 887 1.395 -0.718 -0.865 + 57 LEU CD2 888 1.191 -0.894 -0.687 + 57 LEU HD21 889 1.228 -1.001 -0.724 + 57 LEU HD22 890 1.129 -0.917 -0.588 + 57 LEU HD23 891 1.105 -0.852 -0.76 + 58 ASN N 892 1.323 -0.843 -0.24 + 58 ASN H 893 1.227 -0.903 -0.272 + 58 ASN CA 894 1.399 -0.879 -0.123 + 58 ASN HA 895 1.494 -0.809 -0.104 + 58 ASN C 896 1.451 -1.015 -0.163 + 58 ASN O 897 1.414 -1.064 -0.269 + 58 ASN CB 898 1.325 -0.881 0.009 + 58 ASN HB2 899 1.386 -0.918 0.106 + 58 ASN HB3 900 1.307 -0.766 0.04 + 58 ASN CG 901 1.2 -0.963 0.002 + 58 ASN OD1 902 1.187 -1.054 -0.081 + 58 ASN ND2 903 1.106 -0.93 0.089 + 58 ASN HD21 904 0.99 -0.96 0.087 + 58 ASN HD22 905 1.132 -0.932 0.205 + 59 ALA N 906 1.536 -1.076 -0.086 + 59 ALA H 907 1.588 -1.019 0.005 + 59 ALA CA 908 1.588 -1.205 -0.127 + 59 ALA HA 909 1.64 -1.188 -0.232 + 59 ALA C 910 1.484 -1.318 -0.147 + 59 ALA O 911 1.496 -1.401 -0.237 + 59 ALA CB 912 1.701 -1.25 -0.036 + 59 ALA HB1 913 1.673 -1.355 0.012 + 59 ALA HB2 914 1.814 -1.239 -0.073 + 59 ALA HB3 915 1.717 -1.185 0.064 + 60 TYR N 916 1.384 -1.32 -0.061 + 60 TYR H 917 1.399 -1.264 0.043 + 60 TYR CA 918 1.281 -1.42 -0.064 + 60 TYR HA 919 1.332 -1.528 -0.069 + 60 TYR C 920 1.191 -1.414 -0.189 + 60 TYR O 921 1.172 -1.514 -0.258 + 60 TYR CB 922 1.207 -1.418 0.067 + 60 TYR HB2 923 1.149 -1.325 0.114 + 60 TYR HB3 924 1.276 -1.441 0.162 + 60 TYR CG 925 1.112 -1.528 0.069 + 60 TYR CD1 926 1.153 -1.654 0.107 + 60 TYR HD1 927 1.246 -1.691 0.171 + 60 TYR CD2 928 0.982 -1.5 0.024 + 60 TYR HD2 929 0.927 -1.395 0.026 + 60 TYR CE1 930 1.052 -1.749 0.104 + 60 TYR HE1 931 1.059 -1.853 0.161 + 60 TYR CE2 932 0.88 -1.593 0.02 + 60 TYR HE2 933 0.77 -1.568 0.059 + 60 TYR CZ 934 0.922 -1.718 0.061 + 60 TYR OH 935 0.831 -1.817 0.059 + 60 TYR HH 936 0.757 -1.898 0.105 + 61 ASN N 937 1.139 -1.294 -0.219 + 61 ASN H 938 1.101 -1.242 -0.12 + 61 ASN CA 939 1.055 -1.267 -0.338 + 61 ASN HA 940 0.961 -1.339 -0.329 + 61 ASN C 941 1.136 -1.293 -0.464 + 61 ASN O 942 1.086 -1.348 -0.563 + 61 ASN CB 943 1.023 -1.118 -0.346 + 61 ASN HB2 944 1.091 -1.028 -0.31 + 61 ASN HB3 945 0.986 -1.101 -0.457 + 61 ASN CG 946 0.907 -1.09 -0.261 + 61 ASN OD1 947 0.841 -1.186 -0.215 + 61 ASN ND2 948 0.88 -0.962 -0.235 + 61 ASN HD21 949 0.932 -0.882 -0.164 + 61 ASN HD22 950 0.767 -0.923 -0.24 + 62 ALA N 951 1.263 -1.25 -0.463 + 62 ALA H 952 1.309 -1.205 -0.364 + 62 ALA CA 953 1.347 -1.27 -0.581 + 62 ALA HA 954 1.289 -1.23 -0.677 + 62 ALA C 955 1.363 -1.42 -0.61 + 62 ALA O 956 1.354 -1.463 -0.725 + 62 ALA CB 957 1.483 -1.203 -0.567 + 62 ALA HB1 958 1.552 -1.263 -0.49 + 62 ALA HB2 959 1.457 -1.091 -0.539 + 62 ALA HB3 960 1.556 -1.199 -0.661 + 63 ALA N 961 1.383 -1.499 -0.503 + 63 ALA H 962 1.402 -1.458 -0.394 + 63 ALA CA 963 1.398 -1.643 -0.519 + 63 ALA HA 964 1.487 -1.661 -0.595 + 63 ALA C 965 1.271 -1.706 -0.571 + 63 ALA O 966 1.275 -1.787 -0.662 + 63 ALA CB 967 1.446 -1.713 -0.393 + 63 ALA HB1 968 1.541 -1.667 -0.339 + 63 ALA HB2 969 1.367 -1.728 -0.304 + 63 ALA HB3 970 1.454 -1.829 -0.421 + 64 LEU N 971 1.158 -1.668 -0.516 + 64 LEU H 972 1.156 -1.615 -0.411 + 64 LEU CA 973 1.03 -1.72 -0.559 + 64 LEU HA 974 1.035 -1.839 -0.557 + 64 LEU C 975 1.0 -1.693 -0.706 + 64 LEU O 976 0.952 -1.779 -0.778 + 64 LEU CB 977 0.926 -1.642 -0.481 + 64 LEU HB2 978 0.925 -1.554 -0.561 + 64 LEU HB3 979 0.893 -1.555 -0.406 + 64 LEU CG 980 0.824 -1.727 -0.412 + 64 LEU HG 981 0.736 -1.77 -0.48 + 64 LEU CD1 982 0.896 -1.851 -0.365 + 64 LEU HD11 983 0.851 -1.907 -0.268 + 64 LEU HD12 984 0.878 -1.94 -0.444 + 64 LEU HD13 985 1.009 -1.849 -0.326 + 64 LEU CD2 986 0.772 -1.651 -0.29 + 64 LEU HD21 987 0.655 -1.649 -0.314 + 64 LEU HD22 988 0.786 -1.544 -0.239 + 64 LEU HD23 989 0.77 -1.733 -0.202 + 65 LEU N 990 1.025 -1.571 -0.749 + 65 LEU H 991 1.099 -1.494 -0.698 + 65 LEU CA 992 0.998 -1.53 -0.886 + 65 LEU HA 993 0.885 -1.56 -0.907 + 65 LEU C 994 1.09 -1.602 -0.981 + 65 LEU O 995 1.052 -1.637 -1.093 + 65 LEU CB 996 1.011 -1.375 -0.901 + 65 LEU HB2 997 1.016 -1.352 -1.018 + 65 LEU HB3 998 1.115 -1.341 -0.858 + 65 LEU CG 999 0.89 -1.293 -0.849 + 65 LEU HG 1000 0.838 -1.349 -0.757 + 65 LEU CD1 1001 0.933 -1.149 -0.816 + 65 LEU HD11 1002 0.948 -1.147 -0.697 + 65 LEU HD12 1003 0.846 -1.071 -0.84 + 65 LEU HD13 1004 1.036 -1.114 -0.863 + 65 LEU CD2 1005 0.78 -1.29 -0.954 + 65 LEU HD21 1006 0.807 -1.236 -1.056 + 65 LEU HD22 1007 0.747 -1.397 -0.996 + 65 LEU HD23 1008 0.683 -1.236 -0.91 + 66 ALA N 1009 1.213 -1.621 -0.937 + 66 ALA H 1010 1.257 -1.601 -0.83 + 66 ALA CA 1011 1.308 -1.689 -1.022 + 66 ALA HA 1012 1.311 -1.623 -1.12 + 66 ALA C 1013 1.256 -1.825 -1.052 + 66 ALA O 1014 1.259 -1.871 -1.166 + 66 ALA CB 1015 1.444 -1.699 -0.956 + 66 ALA HB1 1016 1.517 -1.752 -1.033 + 66 ALA HB2 1017 1.457 -1.773 -0.864 + 66 ALA HB3 1018 1.482 -1.588 -0.942 + 67 LYS N 1019 1.206 -1.89 -0.949 + 67 LYS H 1020 1.229 -1.867 -0.835 + 67 LYS CA 1021 1.152 -2.023 -0.963 + 67 LYS HA 1022 1.222 -2.102 -1.019 + 67 LYS C 1023 1.028 -2.025 -1.054 + 67 LYS O 1024 1.015 -2.111 -1.14 + 67 LYS CB 1025 1.123 -2.088 -0.826 + 67 LYS HB2 1026 1.056 -2.186 -0.841 + 67 LYS HB3 1027 1.049 -2.031 -0.753 + 67 LYS CG 1028 1.253 -2.137 -0.757 + 67 LYS HG2 1029 1.351 -2.077 -0.786 + 67 LYS HG3 1030 1.274 -2.241 -0.815 + 67 LYS CD 1031 1.241 -2.177 -0.609 + 67 LYS HD2 1032 1.156 -2.262 -0.598 + 67 LYS HD3 1033 1.19 -2.089 -0.547 + 67 LYS CE 1034 1.374 -2.217 -0.543 + 67 LYS HE2 1035 1.385 -2.328 -0.588 + 67 LYS HE3 1036 1.467 -2.155 -0.583 + 67 LYS NZ 1037 1.369 -2.212 -0.395 + 67 LYS HZ1 1038 1.46 -2.284 -0.369 + 67 LYS HZ2 1039 1.289 -2.292 -0.354 + 67 LYS HZ3 1040 1.329 -2.118 -0.333 + 68 ILE N 1041 0.938 -1.932 -1.033 + 68 ILE H 1042 0.969 -1.847 -0.958 + 68 ILE CA 1043 0.817 -1.925 -1.112 + 68 ILE HA 1044 0.764 -2.032 -1.112 + 68 ILE C 1045 0.849 -1.902 -1.261 + 68 ILE O 1046 0.787 -1.959 -1.351 + 68 ILE CB 1047 0.725 -1.812 -1.055 + 68 ILE HB 1048 0.786 -1.71 -1.052 + 68 ILE CG1 1049 0.669 -1.843 -0.916 + 68 ILE HG12 1050 0.756 -1.907 -0.866 + 68 ILE HG13 1051 0.587 -1.925 -0.882 + 68 ILE CG2 1052 0.612 -1.775 -1.149 + 68 ILE HG21 1053 0.497 -1.767 -1.118 + 68 ILE HG22 1054 0.628 -1.673 -1.209 + 68 ILE HG23 1055 0.603 -1.865 -1.227 + 68 ILE CD1 1056 0.577 -1.732 -0.864 + 68 ILE HD11 1057 0.641 -1.631 -0.873 + 68 ILE HD12 1058 0.575 -1.755 -0.747 + 68 ILE HD13 1059 0.476 -1.7 -0.917 + 69 LEU N 1060 0.946 -1.817 -1.287 + 69 LEU H 1061 1.028 -1.792 -1.206 + 69 LEU CA 1062 0.983 -1.786 -1.424 + 69 LEU HA 1063 0.889 -1.806 -1.493 + 69 LEU C 1064 1.087 -1.878 -1.481 + 69 LEU O 1065 1.129 -1.864 -1.597 + 69 LEU CB 1066 1.04 -1.645 -1.429 + 69 LEU HB2 1067 1.081 -1.625 -1.54 + 69 LEU HB3 1068 1.136 -1.633 -1.36 + 69 LEU CG 1069 0.936 -1.543 -1.389 + 69 LEU HG 1070 0.873 -1.563 -1.29 + 69 LEU CD1 1071 1.003 -1.41 -1.362 + 69 LEU HD11 1072 1.102 -1.379 -1.42 + 69 LEU HD12 1073 1.039 -1.414 -1.248 + 69 LEU HD13 1074 0.93 -1.315 -1.366 + 69 LEU CD2 1075 0.833 -1.53 -1.5 + 69 LEU HD21 1076 0.813 -1.609 -1.587 + 69 LEU HD22 1077 0.728 -1.507 -1.448 + 69 LEU HD23 1078 0.861 -1.432 -1.56 + 70 LYS N 1079 1.13 -1.971 -1.399 + 70 LYS H 1080 1.109 -2.006 -1.288 + 70 LYS CA 1081 1.233 -2.063 -1.437 + 70 LYS HA 1082 1.284 -2.124 -1.348 + 70 LYS C 1083 1.361 -1.999 -1.49 + 70 LYS O 1084 1.407 -2.032 -1.6 + 70 LYS CB 1085 1.192 -2.181 -1.522 + 70 LYS HB2 1086 1.277 -2.265 -1.51 + 70 LYS HB3 1087 1.206 -2.167 -1.641 + 70 LYS CG 1088 1.056 -2.238 -1.487 + 70 LYS HG2 1089 1.072 -2.286 -1.379 + 70 LYS HG3 1090 0.961 -2.168 -1.475 + 70 LYS CD 1091 1.007 -2.329 -1.598 + 70 LYS HD2 1092 1.091 -2.413 -1.619 + 70 LYS HD3 1093 1.003 -2.289 -1.71 + 70 LYS CE 1094 0.887 -2.414 -1.561 + 70 LYS HE2 1095 0.773 -2.378 -1.556 + 70 LYS HE3 1096 0.898 -2.5 -1.643 + 70 LYS NZ 1097 0.894 -2.469 -1.425 + 70 LYS HZ1 1098 0.997 -2.505 -1.374 + 70 LYS HZ2 1099 0.833 -2.415 -1.336 + 70 LYS HZ3 1100 0.835 -2.574 -1.427 + 71 VAL N 1101 1.422 -1.911 -1.412 + 71 VAL H 1102 1.407 -1.947 -1.3 + 71 VAL CA 1103 1.55 -1.85 -1.448 + 71 VAL HA 1104 1.613 -1.93 -1.511 + 71 VAL C 1105 1.632 -1.852 -1.32 + 71 VAL O 1106 1.583 -1.9 -1.219 + 71 VAL CB 1107 1.541 -1.708 -1.495 + 71 VAL HB 1108 1.647 -1.657 -1.515 + 71 VAL CG1 1109 1.471 -1.7 -1.629 + 71 VAL HG11 1110 1.354 -1.686 -1.64 + 71 VAL HG12 1111 1.504 -1.794 -1.697 + 71 VAL HG13 1112 1.515 -1.615 -1.701 + 71 VAL CG2 1113 1.464 -1.628 -1.391 + 71 VAL HG21 1114 1.439 -1.517 -1.425 + 71 VAL HG22 1115 1.358 -1.676 -1.364 + 71 VAL HG23 1116 1.53 -1.611 -1.293 + 72 SER N 1117 1.751 -1.802 -1.318 + 72 SER H 1118 1.828 -1.827 -1.405 + 72 SER CA 1119 1.816 -1.802 -1.19 + 72 SER HA 1120 1.783 -1.899 -1.127 + 72 SER C 1121 1.802 -1.659 -1.153 + 72 SER O 1122 1.789 -1.577 -1.243 + 72 SER CB 1123 1.962 -1.836 -1.195 + 72 SER HB2 1124 1.987 -1.942 -1.246 + 72 SER HB3 1125 2.033 -1.852 -1.101 + 72 SER OG 1126 2.028 -1.737 -1.27 + 72 SER HG 1127 2.115 -1.739 -1.35 + 73 VAL N 1128 1.807 -1.627 -1.023 + 73 VAL H 1129 1.852 -1.71 -0.952 + 73 VAL CA 1130 1.796 -1.491 -0.973 + 73 VAL HA 1131 1.694 -1.441 -1.007 + 73 VAL C 1132 1.898 -1.399 -1.041 + 73 VAL O 1133 1.868 -1.283 -1.071 + 73 VAL CB 1134 1.823 -1.486 -0.82 + 73 VAL HB 1135 1.923 -1.54 -0.784 + 73 VAL CG1 1136 1.838 -1.342 -0.772 + 73 VAL HG11 1137 1.876 -1.343 -0.66 + 73 VAL HG12 1138 1.739 -1.276 -0.782 + 73 VAL HG13 1139 1.922 -1.277 -0.826 + 73 VAL CG2 1140 1.712 -1.556 -0.742 + 73 VAL HG21 1141 1.695 -1.51 -0.633 + 73 VAL HG22 1142 1.604 -1.527 -0.783 + 73 VAL HG23 1143 1.755 -1.665 -0.719 + 74 GLU N 1144 2.021 -1.448 -1.066 + 74 GLU H 1145 2.03 -1.533 -0.985 + 74 GLU CA 1146 2.12 -1.361 -1.129 + 74 GLU HA 1147 2.131 -1.262 -1.064 + 74 GLU C 1148 2.089 -1.313 -1.269 + 74 GLU O 1149 2.152 -1.221 -1.318 + 74 GLU CB 1150 2.265 -1.404 -1.117 + 74 GLU HB2 1151 2.33 -1.336 -1.192 + 74 GLU HB3 1152 2.341 -1.409 -1.025 + 74 GLU CG 1153 2.282 -1.54 -1.18 + 74 GLU HG2 1154 2.399 -1.567 -1.189 + 74 GLU HG3 1155 2.25 -1.54 -1.294 + 74 GLU CD 1156 2.262 -1.649 -1.078 + 74 GLU OE1 1157 2.181 -1.615 -0.981 + 74 GLU OE2 1158 2.317 -1.756 -1.087 + 75 GLU N 1159 1.991 -1.372 -1.334 + 75 GLU H 1160 1.962 -1.486 -1.319 + 75 GLU CA 1161 1.958 -1.322 -1.465 + 75 GLU HA 1162 2.047 -1.276 -1.532 + 75 GLU C 1163 1.886 -1.189 -1.454 + 75 GLU O 1164 1.877 -1.116 -1.552 + 75 GLU CB 1165 1.875 -1.417 -1.541 + 75 GLU HB2 1166 1.771 -1.431 -1.485 + 75 GLU HB3 1167 1.86 -1.373 -1.651 + 75 GLU CG 1168 1.963 -1.534 -1.57 + 75 GLU HG2 1169 2.054 -1.463 -1.604 + 75 GLU HG3 1170 2.043 -1.624 -1.567 + 75 GLU CD 1171 1.885 -1.633 -1.642 + 75 GLU OE1 1172 1.828 -1.606 -1.745 + 75 GLU OE2 1173 1.881 -1.751 -1.583 + 76 PHE N 1174 1.834 -1.156 -1.334 + 76 PHE H 1175 1.81 -1.242 -1.259 + 76 PHE CA 1176 1.767 -1.027 -1.316 + 76 PHE HA 1177 1.811 -0.963 -1.406 + 76 PHE C 1178 1.833 -0.945 -1.209 + 76 PHE O 1179 1.834 -0.823 -1.216 + 76 PHE CB 1180 1.614 -1.027 -1.3 + 76 PHE HB2 1181 1.561 -0.929 -1.261 + 76 PHE HB3 1182 1.595 -1.04 -1.417 + 76 PHE CG 1183 1.56 -1.116 -1.191 + 76 PHE CD1 1184 1.531 -1.249 -1.217 + 76 PHE HD1 1185 1.544 -1.294 -1.326 + 76 PHE CD2 1186 1.536 -1.069 -1.063 + 76 PHE HD2 1187 1.562 -0.958 -1.032 + 76 PHE CE1 1188 1.48 -1.337 -1.12 + 76 PHE HE1 1189 1.496 -1.451 -1.143 + 76 PHE CE2 1190 1.484 -1.156 -0.965 + 76 PHE HE2 1191 1.48 -1.111 -0.856 + 76 PHE CZ 1192 1.456 -1.289 -0.993 + 76 PHE HZ 1193 1.434 -1.352 -0.895 + 77 SER N 1194 1.89 -1.01 -1.11 + 77 SER H 1195 1.946 -1.113 -1.1 + 77 SER CA 1196 1.953 -0.935 -1.006 + 77 SER HA 1197 1.978 -0.819 -1.017 + 77 SER C 1198 2.075 -1.0 -0.953 + 77 SER O 1199 2.072 -1.076 -0.857 + 77 SER CB 1200 1.86 -0.911 -0.89 + 77 SER HB2 1201 1.764 -0.841 -0.902 + 77 SER HB3 1202 1.815 -1.015 -0.856 + 77 SER OG 1203 1.931 -0.848 -0.786 + 77 SER HG 1204 1.924 -0.747 -0.724 + 78 PRO N 1205 2.183 -0.968 -1.011 + 78 PRO CA 1206 2.307 -1.023 -0.966 + 78 PRO HA 1207 2.332 -1.136 -0.991 + 78 PRO C 1208 2.339 -0.985 -0.824 + 78 PRO O 1209 2.398 -1.063 -0.749 + 78 PRO CB 1210 2.413 -0.961 -1.054 + 78 PRO HB2 1211 2.5 -0.881 -1.078 + 78 PRO HB3 1212 2.499 -1.032 -1.01 + 78 PRO CG 1213 2.34 -0.911 -1.178 + 78 PRO HG2 1214 2.388 -0.971 -1.271 + 78 PRO HG3 1215 2.362 -0.798 -1.212 + 78 PRO CD 1216 2.191 -0.919 -1.15 + 78 PRO HD2 1217 2.134 -0.816 -1.165 + 78 PRO HD3 1218 2.167 -0.965 -1.259 + 79 SER N 1219 2.303 -0.866 -0.784 + 79 SER H 1220 2.312 -0.775 -0.86 + 79 SER CA 1221 2.334 -0.827 -0.648 + 79 SER HA 1222 2.452 -0.83 -0.633 + 79 SER C 1223 2.257 -0.909 -0.542 + 79 SER O 1224 2.313 -0.947 -0.439 + 79 SER CB 1225 2.314 -0.68 -0.629 + 79 SER HB2 1226 2.386 -0.608 -0.693 + 79 SER HB3 1227 2.342 -0.643 -0.518 + 79 SER OG 1228 2.18 -0.647 -0.655 + 79 SER HG 1229 2.106 -0.567 -0.608 + 80 ILE N 1230 2.128 -0.936 -0.565 + 80 ILE H 1231 2.083 -0.862 -0.644 + 80 ILE CA 1232 2.053 -1.016 -0.469 + 80 ILE HA 1233 2.082 -0.962 -0.367 + 80 ILE C 1234 2.109 -1.161 -0.471 + 80 ILE O 1235 2.119 -1.228 -0.367 + 80 ILE CB 1236 1.901 -1.01 -0.495 + 80 ILE HB 1237 1.871 -1.026 -0.61 + 80 ILE CG1 1238 1.847 -0.876 -0.449 + 80 ILE HG12 1239 1.882 -0.769 -0.489 + 80 ILE HG13 1240 1.873 -0.862 -0.334 + 80 ILE CG2 1241 1.828 -1.122 -0.421 + 80 ILE HG21 1242 1.8 -1.216 -0.488 + 80 ILE HG22 1243 1.888 -1.15 -0.322 + 80 ILE HG23 1244 1.728 -1.079 -0.375 + 80 ILE CD1 1245 1.696 -0.863 -0.469 + 80 ILE HD11 1246 1.626 -0.948 -0.513 + 80 ILE HD12 1247 1.687 -0.775 -0.55 + 80 ILE HD13 1248 1.661 -0.811 -0.367 + 81 ALA N 1249 2.146 -1.21 -0.592 + 81 ALA H 1250 2.145 -1.137 -0.685 + 81 ALA CA 1251 2.203 -1.344 -0.607 + 81 ALA HA 1252 2.113 -1.415 -0.575 + 81 ALA C 1253 2.325 -1.356 -0.518 + 81 ALA O 1254 2.349 -1.457 -0.452 + 81 ALA CB 1255 2.238 -1.372 -0.753 + 81 ALA HB1 1256 2.165 -1.45 -0.805 + 81 ALA HB2 1257 2.344 -1.43 -0.753 + 81 ALA HB3 1258 2.272 -1.282 -0.823 + 82 ARG N 1259 2.404 -1.252 -0.515 + 82 ARG H 1260 2.398 -1.157 -0.584 + 82 ARG CA 1261 2.523 -1.252 -0.434 + 82 ARG HA 1262 2.577 -1.356 -0.458 + 82 ARG C 1263 2.495 -1.243 -0.287 + 82 ARG O 1264 2.564 -1.304 -0.207 + 82 ARG CB 1265 2.632 -1.158 -0.489 + 82 ARG HB2 1266 2.607 -1.069 -0.565 + 82 ARG HB3 1267 2.707 -1.217 -0.562 + 82 ARG CG 1268 2.724 -1.091 -0.387 + 82 ARG HG2 1269 2.776 -1.174 -0.318 + 82 ARG HG3 1270 2.674 -1.009 -0.316 + 82 ARG CD 1271 2.839 -1.009 -0.451 + 82 ARG HD2 1272 2.787 -0.902 -0.456 + 82 ARG HD3 1273 2.896 -1.001 -0.556 + 82 ARG NE 1274 2.966 -1.017 -0.373 + 82 ARG HE 1275 2.981 -0.924 -0.3 + 82 ARG CZ 1276 3.079 -1.092 -0.398 + 82 ARG NH1 1277 3.085 -1.171 -0.505 + 82 ARG HH11 1278 3.129 -1.136 -0.61 + 82 ARG HH12 1279 3.083 -1.29 -0.502 + 82 ARG NH2 1280 3.184 -1.088 -0.316 + 82 ARG HH21 1281 3.219 -1.165 -0.232 + 82 ARG HH22 1282 3.267 -1.003 -0.329 + 83 GLU N 1283 2.393 -1.169 -0.249 + 83 GLU H 1284 2.416 -1.058 -0.285 + 83 GLU CA 1285 2.36 -1.16 -0.109 + 83 GLU HA 1286 2.456 -1.124 -0.047 + 83 GLU C 1287 2.311 -1.299 -0.061 + 83 GLU O 1288 2.341 -1.343 0.05 + 83 GLU CB 1289 2.253 -1.054 -0.093 + 83 GLU HB2 1290 2.169 -1.042 -0.177 + 83 GLU HB3 1291 2.308 -0.948 -0.094 + 83 GLU CG 1292 2.199 -1.038 0.048 + 83 GLU HG2 1293 2.27 -1.114 0.106 + 83 GLU HG3 1294 2.214 -0.935 0.107 + 83 GLU CD 1295 2.057 -0.992 0.04 + 83 GLU OE1 1296 2.003 -0.966 -0.066 + 83 GLU OE2 1297 1.999 -0.986 0.158 + 84 ILE N 1298 2.235 -1.367 -0.15 + 84 ILE H 1299 2.197 -1.292 -0.231 + 84 ILE CA 1300 2.183 -1.502 -0.124 + 84 ILE HA 1301 2.132 -1.492 -0.018 + 84 ILE C 1302 2.301 -1.599 -0.111 + 84 ILE O 1303 2.302 -1.685 -0.023 + 84 ILE CB 1304 2.083 -1.551 -0.227 + 84 ILE HB 1305 2.136 -1.533 -0.332 + 84 ILE CG1 1306 1.95 -1.482 -0.207 + 84 ILE HG12 1307 1.968 -1.366 -0.186 + 84 ILE HG13 1308 1.884 -1.516 -0.113 + 84 ILE CG2 1309 2.065 -1.702 -0.212 + 84 ILE HG21 1310 2.043 -1.739 -0.101 + 84 ILE HG22 1311 1.973 -1.739 -0.278 + 84 ILE HG23 1312 2.167 -1.758 -0.238 + 84 ILE CD1 1313 1.86 -1.499 -0.327 + 84 ILE HD11 1314 1.78 -1.41 -0.328 + 84 ILE HD12 1315 1.908 -1.495 -0.436 + 84 ILE HD13 1316 1.786 -1.593 -0.338 + 85 TYR N 1317 2.402 -1.583 -0.197 + 85 TYR H 1318 2.431 -1.494 -0.269 + 85 TYR CA 1319 2.519 -1.667 -0.19 + 85 TYR HA 1320 2.481 -1.78 -0.189 + 85 TYR C 1321 2.597 -1.642 -0.059 + 85 TYR O 1322 2.643 -1.734 0.007 + 85 TYR CB 1323 2.61 -1.663 -0.318 + 85 TYR HB2 1324 2.52 -1.702 -0.372 + 85 TYR HB3 1325 2.653 -1.62 -0.415 + 85 TYR CG 1326 2.742 -1.73 -0.295 + 85 TYR CD1 1327 2.744 -1.87 -0.285 + 85 TYR HD1 1328 2.663 -1.951 -0.256 + 85 TYR CD2 1329 2.858 -1.655 -0.28 + 85 TYR HD2 1330 2.883 -1.542 -0.306 + 85 TYR CE1 1331 2.86 -1.94 -0.24 + 85 TYR HE1 1332 2.882 -2.057 -0.23 + 85 TYR CE2 1333 2.974 -1.721 -0.255 + 85 TYR HE2 1334 3.082 -1.672 -0.266 + 85 TYR CZ 1335 2.973 -1.861 -0.227 + 85 TYR OH 1336 3.091 -1.923 -0.214 + 85 TYR HH 1337 3.197 -1.974 -0.206 + 86 GLU N 1338 2.61 -1.519 -0.018 + 86 GLU H 1339 2.603 -1.42 -0.079 + 86 GLU CA 1340 2.682 -1.496 0.104 + 86 GLU HA 1341 2.786 -1.554 0.101 + 86 GLU C 1342 2.611 -1.549 0.228 + 86 GLU O 1343 2.677 -1.582 0.327 + 86 GLU CB 1344 2.706 -1.348 0.123 + 86 GLU HB2 1345 2.773 -1.322 0.218 + 86 GLU HB3 1346 2.607 -1.284 0.142 + 86 GLU CG 1347 2.809 -1.288 0.027 + 86 GLU HG2 1348 2.825 -1.371 -0.056 + 86 GLU HG3 1349 2.926 -1.268 0.044 + 86 GLU CD 1350 2.806 -1.136 0.033 + 86 GLU OE1 1351 2.736 -1.074 0.111 + 86 GLU OE2 1352 2.886 -1.078 -0.053 + 87 MET N 1353 2.476 -1.555 0.224 + 87 MET H 1354 2.409 -1.482 0.161 + 87 MET CA 1355 2.398 -1.606 0.339 + 87 MET HA 1356 2.453 -1.562 0.435 + 87 MET C 1357 2.421 -1.758 0.345 + 87 MET O 1358 2.436 -1.818 0.451 + 87 MET CB 1359 2.245 -1.574 0.329 + 87 MET HB2 1360 2.221 -1.639 0.233 + 87 MET HB3 1361 2.172 -1.61 0.416 + 87 MET CG 1362 2.207 -1.43 0.365 + 87 MET HG2 1363 2.318 -1.403 0.4 + 87 MET HG3 1364 2.176 -1.315 0.352 + 87 MET SD 1365 2.028 -1.398 0.362 + 87 MET CE 1366 1.989 -1.447 0.192 + 87 MET HE1 1367 1.902 -1.498 0.132 + 87 MET HE2 1368 2.094 -1.496 0.171 + 87 MET HE3 1369 1.961 -1.331 0.179 + 88 TYR N 1370 2.429 -1.818 0.227 + 88 TYR H 1371 2.414 -1.762 0.124 + 88 TYR CA 1372 2.453 -1.961 0.209 + 88 TYR HA 1373 2.378 -2.023 0.276 + 88 TYR C 1374 2.59 -2.003 0.265 + 88 TYR O 1375 2.609 -2.112 0.318 + 88 TYR CB 1376 2.455 -1.987 0.061 + 88 TYR HB2 1377 2.357 -1.95 0.003 + 88 TYR HB3 1378 2.554 -1.953 0.005 + 88 TYR CG 1379 2.456 -2.13 0.033 + 88 TYR CD1 1380 2.35 -2.206 0.079 + 88 TYR HD1 1381 2.244 -2.169 0.117 + 88 TYR CD2 1382 2.561 -2.189 -0.038 + 88 TYR HD2 1383 2.677 -2.163 -0.054 + 88 TYR CE1 1384 2.345 -2.342 0.058 + 88 TYR HE1 1385 2.323 -2.419 0.146 + 88 TYR CE2 1386 2.558 -2.326 -0.062 + 88 TYR HE2 1387 2.651 -2.389 -0.103 + 88 TYR CZ 1388 2.449 -2.4 -0.016 + 88 TYR OH 1389 2.444 -2.533 -0.037 + 88 TYR HH 1390 2.476 -2.645 -0.055 + 89 GLU N 1391 2.686 -1.914 0.255 + 89 GLU H 1392 2.69 -1.811 0.197 + 89 GLU CA 1393 2.815 -1.947 0.309 + 89 GLU HA 1394 2.87 -2.041 0.26 + 89 GLU C 1395 2.803 -1.97 0.461 + 89 GLU O 1396 2.889 -2.037 0.518 + 89 GLU CB 1397 2.919 -1.834 0.29 + 89 GLU HB2 1398 3.019 -1.868 0.347 + 89 GLU HB3 1399 2.885 -1.736 0.347 + 89 GLU CG 1400 2.974 -1.808 0.148 + 89 GLU HG2 1401 2.908 -1.815 0.049 + 89 GLU HG3 1402 3.067 -1.881 0.131 + 89 GLU CD 1403 3.042 -1.672 0.14 + 89 GLU OE1 1404 2.993 -1.585 0.227 + 89 GLU OE2 1405 3.133 -1.645 0.063 + 90 ALA N 1406 2.7 -1.914 0.53 + 90 ALA H 1407 2.669 -1.807 0.489 + 90 ALA CA 1408 2.684 -1.931 0.675 + 90 ALA HA 1409 2.793 -1.953 0.721 + 90 ALA C 1410 2.613 -2.06 0.714 + 90 ALA O 1411 2.606 -2.093 0.832 + 90 ALA CB 1412 2.617 -1.811 0.739 + 90 ALA HB1 1413 2.5 -1.813 0.714 + 90 ALA HB2 1414 2.656 -1.828 0.85 + 90 ALA HB3 1415 2.662 -1.705 0.71 + 91 VAL N 1416 2.559 -2.133 0.614 + 91 VAL H 1417 2.536 -2.077 0.512 + 91 VAL CA 1418 2.491 -2.259 0.642 + 91 VAL HA 1419 2.472 -2.27 0.759 + 91 VAL C 1420 2.581 -2.367 0.605 + 91 VAL O 1421 2.601 -2.46 0.682 + 91 VAL CB 1422 2.355 -2.284 0.58 + 91 VAL HB 1423 2.306 -2.385 0.623 + 91 VAL CG1 1424 2.264 -2.166 0.603 + 91 VAL HG11 1425 2.265 -2.137 0.718 + 91 VAL HG12 1426 2.155 -2.206 0.573 + 91 VAL HG13 1427 2.296 -2.066 0.548 + 91 VAL CG2 1428 2.368 -2.314 0.432 + 91 VAL HG21 1429 2.45 -2.287 0.35 + 91 VAL HG22 1430 2.262 -2.295 0.378 + 91 VAL HG23 1431 2.374 -2.434 0.419 + 92 SER N 1432 2.64 -2.355 0.488 + 92 SER H 1433 2.713 -2.261 0.479 + 92 SER CA 1434 2.734 -2.457 0.445 + 92 SER HA 1435 2.693 -2.567 0.465 + 92 SER C 1436 2.863 -2.455 0.533 + 92 SER O 1437 2.851 -2.449 0.661 + 92 SER CB 1438 2.765 -2.455 0.292 + 92 SER HB2 1439 2.832 -2.554 0.293 + 92 SER HB3 1440 2.702 -2.463 0.192 + 92 SER OG 1441 2.827 -2.333 0.254 + 92 SER HG 1442 2.928 -2.289 0.213 + 92 SER OXT 1443 2.97 -2.456 0.469 diff --git a/examples/Protein_DNA/gamma.dat b/examples/Protein_DNA/gamma.dat new file mode 100644 index 0000000..ebe8e61 --- /dev/null +++ b/examples/Protein_DNA/gamma.dat @@ -0,0 +1,421 @@ + 0.72008 0.72008 +-0.27029 -0.27029 +-0.25968 -0.25968 +-0.40222 -0.40222 + 0.62053 0.62053 +-0.24469 -0.24469 +-0.34851 -0.34851 +-0.11391 -0.11391 +-0.12511 -0.12511 + 1.00000 1.00000 + 1.00000 1.00000 +-0.45156 -0.45156 + 0.50732 0.50732 + 0.56857 0.56857 +-0.53459 -0.53459 +-0.20625 -0.20625 + 0.08004 0.08004 + 0.39663 0.39663 + 0.11183 0.11183 + 0.91795 0.91795 +-0.64172 -0.64172 +-0.28113 -0.28113 + 0.40922 0.40922 +-0.40038 -0.40038 +-0.20918 -0.20918 +-0.03378 -0.03378 +-0.32864 -0.32864 +-0.53414 -0.53414 +-0.13629 -0.13629 +-0.25104 -0.25104 +-0.95588 -0.95588 +-0.01696 -0.01696 +-0.17514 -0.17514 +-0.82493 -0.82493 +-0.33109 -0.33109 +-0.23446 -0.23446 +-0.29973 -0.29973 + 0.14087 0.14087 +-0.16960 -0.16960 + 0.16403 0.16403 + 0.02484 0.02484 +-0.09217 -0.09217 +-0.19376 -0.19376 +-0.56236 -0.56236 +-0.14493 -0.14493 +-0.06910 -0.06910 +-0.72436 -0.72436 +-0.57835 -0.57835 +-0.45476 -0.45476 +-0.59500 -0.59500 +-0.52234 -0.52234 +-0.69400 -0.69400 +-0.02171 -0.02171 +-0.31412 -0.31412 +-0.37310 -0.37310 +-0.27460 -0.27460 +-0.59115 -0.59115 +-0.57284 -0.57284 +-0.36960 -0.36960 +-0.39360 -0.39360 +-0.84744 -0.84744 +-0.30437 -0.30437 +-0.08457 -0.08457 +-0.72113 -0.72113 +-0.78262 -0.78262 + 0.10559 0.10559 +-0.57866 -0.57866 +-0.76253 -0.76253 +-0.81675 -0.81675 +-0.03443 -0.03443 +-0.21979 -0.21979 +-0.73946 -0.73946 +-0.78187 -0.78187 +-0.73631 -0.73631 + 0.97765 0.97765 +-0.43436 -0.43436 +-0.35792 -0.35792 + 0.43392 0.43392 + 0.69410 0.69410 + 0.70292 0.70292 + 0.97765 0.97765 +-0.57523 -0.57523 + 0.29784 0.29784 + 0.85108 0.85108 + 0.08583 0.08583 + 0.47182 0.47182 +-0.17514 -0.17514 + 0.10047 0.10047 + 0.86535 0.86535 + 0.95044 0.95044 +-0.28707 -0.28707 +-0.49166 -0.49166 +-0.36915 -0.36915 +-0.71750 -0.71750 +-0.43182 -0.43182 +-0.29462 -0.29462 +-0.49136 -0.49136 +-0.33239 -0.33239 +-0.34518 -0.34518 +-0.59608 -0.59608 +-0.34194 -0.34194 +-0.03212 -0.03212 +-0.55603 -0.55603 +-0.20566 -0.20566 +-0.27501 -0.27501 +-0.85794 -0.85794 +-0.54838 -0.54838 +-0.50342 -0.50342 +-0.49386 -0.49386 +-0.55673 -0.55673 + 0.13018 0.13018 +-0.76820 -0.76820 +-0.74976 -0.74976 +-0.77710 -0.77710 +-0.30794 -0.30794 + 0.04786 0.04786 +-0.45995 -0.45995 +-0.31565 -0.31565 +-0.38175 -0.38175 + 0.37036 0.37036 +-0.42355 -0.42355 + 0.03710 0.03710 +-0.21921 -0.21921 +-0.48280 -0.48280 + 0.13361 0.13361 +-0.05223 -0.05223 +-0.41565 -0.41565 + 0.02330 0.02330 +-0.13835 -0.13835 + 0.03861 0.03861 + 0.14910 0.14910 +-0.11307 -0.11307 +-0.15836 -0.15836 +-0.29507 -0.29507 + 0.08250 0.08250 +-0.55310 -0.55310 + 0.19609 0.19609 + 0.36832 0.36832 +-0.60334 -0.60334 +-0.02873 -0.02873 +-0.09281 -0.09281 +-0.01218 -0.01218 + 0.26084 0.26084 + 0.15548 0.15548 + 0.97765 0.97765 + 0.97765 0.97765 +-0.71005 -0.71005 + 0.74411 0.74411 + 0.87776 0.87776 +-0.43051 -0.43051 +-0.43115 -0.43115 +-0.02432 -0.02432 + 0.81944 0.81944 + 0.89623 0.89623 + 0.97765 0.97765 + 0.97765 0.97765 +-0.66247 -0.66247 + 0.85247 0.85247 + 0.79269 0.79269 +-0.54303 -0.54303 +-0.34118 -0.34118 + 0.01057 0.01057 + 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