From 2847c6bc891fd886a4ee7e2ee5e6ef1ee453d24b Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 7 Oct 2021 17:36:54 -0400 Subject: [PATCH 001/126] implicit solvent - v1 First incorporation of implicit solvent. Need to refine the code and test it on GPU. --- interfaces.py | 586 +++++++++++++++++++++++++++----------------------- leap.in | 7 + main.py | 238 ++++++++------------ opendna.py | 440 +++++++++++++++++++++---------------- 4 files changed, 669 insertions(+), 602 deletions(-) create mode 100644 leap.in diff --git a/interfaces.py b/interfaces.py index 44648bb..024c6cf 100644 --- a/interfaces.py +++ b/interfaces.py @@ -1,25 +1,106 @@ -''' +""" interfaces for other major software used by OpenDNA -Macromolecule builder (mmb) +MacroMolecule Builder (MMB): installed PeptideBuilder on pip. Is it enough? OpenMM (omm) LightDock (ld) -''' +NUPACK +""" + from shutil import copyfile +from numpy import pi +from nupack import * + +from simtk.openmm import * # In fact what happens under the hood: from openmm import * +from simtk.openmm.app import * +import simtk.unit as unit + +# from openmm import * +# from openmm.app import * +# import openmm.unit as unit + from utils import * from analysisTools import * -from simtk.openmm import * -import simtk.unit as unit -from simtk.openmm.app import * -from numpy import pi -''' -=> write docstrings -=> clean up functions & formatting -=> test -''' +# installed openmm: http://docs.openmm.org/7.5.0/userguide/application.html#installing-openmm +# openmm is installed as an individual package; +# package simtk is created with packages "openmm" and "unit" inside but literally import the stand-alone openmm. + + +class nupack: + def __init__(self, sequence, temperature, ionicStrength, mgConc=0): + self.sequence = sequence + self.temperature = temperature + self.ionicStrength = ionicStrength + self.naConc = ionicStrength + self.mgConc = mgConc + self.R = 0.0019872 # ideal gas constant in kcal/mol/K + + def run(self): + self.energyCalc() + self.structureAnalysis() + return self.ssDict + + def energyCalc(self): + """ + sequence is DNA FASTA format + temperature in C or K + ionicStrength in Molar + Ouput a lot of analysis results in self.output + :return: + """ + if self.temperature > 273: # auto-detect Kelvins + gap = 2 * self.R * self.temperature + CelsiusTemprature = self.temperature - 273 + else: + gap = 2 * self.R * (self.temperature + 273) # convert to Kelvin fir kT + CelsiusTemprature = self.temperature + + A = Strand(self.sequence, name='A') + comp = Complex([A], name='AA') + set1 = ComplexSet(strands=[A], complexes=SetSpec(max_size=1, include=[comp])) + model1 = Model(material='dna', celsius=CelsiusTemprature, sodium=self.naConc, magnesium=self.mgConc) + results = complex_analysis(set1, model=model1, compute=['pfunc', 'mfe', 'subopt', 'pairs'], options={'energy_gap': gap}) + self.output = results[comp] + # TODO: what do these nupack functions do? + + def structureAnalysis(self): + """ + Input nupack structure. return a bunch of analysis results + :return: + """ + nStructures = len(self.output.subopt) + self.ssDict = {} + self.ssDict['2d string'] = [] + self.ssDict['pair list'] = [] + self.ssDict['config'] = np.zeros((nStructures, len(self.sequence))) + self.ssDict['num pairs'] = np.zeros(nStructures).astype(int) + self.ssDict['pair frac'] = np.zeros(nStructures) + self.ssDict['num pins'] = np.zeros(nStructures).astype(int) + self.ssDict['state prob'] = np.zeros(nStructures) + + for i in range(nStructures): + ssString = str(self.output.subopt[i].structure) + self.ssDict['2d string'].append(ssString) + self.ssDict['pair list'].append(ssToList(ssString)) + self.ssDict['config'][i] = pairListToConfig(self.ssDict['pair list'][-1], len(self.sequence)) + self.ssDict['state prob'][i] = np.exp(-self.output.subopt[i].energy / self.R / self.temperature / float(self.output.pfunc)) + self.ssDict['num pairs'][i] = ssString.count('(') # number of pairs + self.ssDict['pair frac'][i] = 2 * self.ssDict['num pairs'][i] / len(self.sequence) + + nPins = 0 # number of distinct hairpins + indA = 0 + for j in range(len(self.sequence)): + if ssString[j] == '(': + indA += 1 + elif ssString[j] == ')': + indA -= 1 + if indA == 0: # if we come to the end of a distinct hairpin + nPins += 1 + + self.ssDict['num pins'][i] = nPins -class mmb(): # macromolecule builder +class mmb: # MacroMolecule Builder (MMB) def __init__(self, sequence, pairList, params, ind1, intervalLength=None): if params['fold speed'] == 'quick': self.template = 'commands.template_quick.dat' # only for debugging runs - very short @@ -35,60 +116,81 @@ def __init__(self, sequence, pairList, params, ind1, intervalLength=None): self.mmbPath = params['mmb'] self.ind1 = ind1 + self.foldedSequence = 'foldedSequence_{}.pdb'.format(ind1) # output structures of MMB + self.intervalLength = intervalLength + self.fileDump = 'mmbFiles_%d' % self.ind1 # directory to save the mmb run files - self.foldedSequence = 'foldedSequence_{}.pdb'.format(ind1) + self.foldFidelity = 0 - self.intervalLength = intervalLength - - self.fileDump = 'mmbFiles_%d'%self.ind1 + def run(self): + self.generateCommandFile() + self.fold() + self.check2DAgreement() + return self.foldFidelity + + # # myOwn def generateCommandFile(self): - copyfile(self.template, self.comFile) # make command file + copyfile(self.template, self.comFile) # make a command file replaceText(self.comFile, 'SEQUENCE', self.sequence) - replaceText(self.comFile, 'TEMPERATURE', str(self.temperature - 273)) # probably not important, but we can add the temperature in C + replaceText(self.comFile, 'TEMPERATURE', str(self.temperature - 273)) # probably not important, but we can add the temperature in C + if self.foldSpeed == 'long': replaceText(self.comFile, 'INTERVAL', str(self.intervalLength)) - baseString = '#baseInteraction A IND WatsonCrick A IND2 WatsonCrick Cis' - lineNum = findLine(self.comFile, baseString) # find the line number to start enumerating base pairs + baseString = '#baseInteraction A IND WatsonCrick A IND2 WatsonCrick Cis' + lineNum = findLine(self.comFile, baseString) # this line defines the attractive forces in MMB for i in range(len(self.pairList)): filledString = 'baseInteraction A {} WatsonCrick A {} WatsonCrick Cis'.format(self.pairList[i, 0], self.pairList[i, 1]) addLine(self.comFile, filledString, lineNum + 1) + # def generateCommandFile(self): + # copyfile(self.template, self.comFile) # make command file + # replaceText(self.comFile, 'SEQUENCE', self.sequence) + # replaceText(self.comFile, 'TEMPERATURE', str(self.temperature - 273)) # probably not important, but we can add the temperature in C + # if self.foldSpeed == 'long': + # replaceText(self.comFile, 'INTERVAL', str(self.intervalLength)) + + # baseString = '#baseInteraction A IND WatsonCrick A IND2 WatsonCrick Cis' + # lineNum = findLine(self.comFile, baseString) # find the line number to start enumerating base pairs + + # for i in range(len(self.pairList)): + # filledString = 'baseInteraction A {} WatsonCrick A {} WatsonCrick Cis'.format(self.pairList[i, 0], self.pairList[i, 1]) + # addLine(self.comFile, filledString, lineNum + 1) def fold(self): - # run fold - sometimes this errors for no known reason - keep trying till it works - Result = None + # run fold - sometimes this errors for no known reasons - keep trying till it works + result = None attempts = 0 - while (Result is None) and (attempts < 100): + while (result is None) and (attempts < 100): try: attempts += 1 os.system(self.mmbPath + ' -c ' + self.comFile + ' > outfiles/fold.out') os.replace('frame.pdb', self.foldedSequence) - Result = 1 - # cleanup - self.fileDump = 'mmbFiles_%d'%self.ind1 + result = 1 + # clean up + self.fileDump = 'mmbFiles_%d' % self.ind1 os.mkdir(self.fileDump) os.system('mv last* ' + self.fileDump) os.system('mv trajectory.* ' + self.fileDump) - os.system('mv match.* ' + self.fileDump) - - except: + os.system('mv watch.* ' + self.fileDump) + except: # TODO look up this warning: do not use bare except; Too broad except clause pass def check2DAgreement(self): - ''' + """ check agreement between prescribed 2D structure and the actual fold - ''' - ''' do it with mda - u = mda.Universe(self.foldedSequence) - wcTraj = getWCDistTraj(u) # watson-crick base pairing distances (H-bonding) - pairTraj = getPairTraj(wcTraj) - trueConfig = pairListToConfig(self.pairList, len(self.sequence)) - foldDiscrepancy = getSecondaryStructureDistance([pairTraj[0],trueConfig])[0,1] - self.foldFidelity = 1-foldDiscrepancy # return the fraction of correctly paired bases - ''' + :return: + """ + # # do it with MDA: MD_Analysis + # u = mda.Universe(self.foldedSequence) + # wcTraj = getWCDistTraj(u) + # pairTraj = getPairTraj(wcTraj) + # trueConfig = pairListToConfig(self.pairList, len(self.sequence)) + # foldDiscrepancy = getSecondaryStructureDistance([pairTraj[0], trueConfig])[0,1] + # self.foldFidelity = 1-foldDiscrepancy + # do it with MMB f = open('outfiles/fold.out') text = f.read() @@ -96,122 +198,32 @@ def check2DAgreement(self): text = text.split('\n') scores = [] for i in range(len(text)): - if "Satisfied baseInteraction's" in text[i]: + if "Satisfied baseInteraction's" in text[i]: # eg, Satisfied baseInteraction's: : 8 out of : 13 line = text[i].split(':') numerator = float(line[-2].split(' ')[1]) denominator = float(line[-1]) - if denominator == 0: # if there are no pairs, the denominator will be zero (no constraints) - scores.append(1) + if denominator == 0: # if there are no pairs, there are no constraints + scores.append(1) # then ofc, any folded structure satisfies no constraints. else: scores.append(numerator/denominator) scores = np.asarray(scores) self.foldFidelity = np.amax(scores) - def run(self): - self.generateCommandFile() - self.fold() - self.check2DAgreement() - - return self.foldFidelity - - -class ld(): # lightdock - def __init__(self, aptamer, peptide, params, ind1): - self.setupPath = params['ld setup path'] - self.runPath = params['ld run path'] - self.genPath = params['lgd generate path'] - self.clusterPath = params['lgd cluster path'] - self.rankPath = params['lgd rank path'] - self.topPath = params['lgd top path'] - - self.aptamerPDB = aptamer - self.peptidePDB = peptide - - self.glowWorms = 300 # params['glowworms'] - self.dockingSteps = params['docking steps'] - self.numTopStructures = params['N docked structures'] - - self.pH = params['pH'] - - self.ind1 = ind1 - - def getSwarmCount(self): - # identify aptamer size - dimensions = getMoleculeSize(self.aptamerPDB) - # compute surface area of rectangular prism with no offset - surfaceArea = 2 * (dimensions[0] * dimensions[1] + dimensions[1] * dimensions[2] + dimensions[2] * dimensions[1]) # in angstroms - # compute number of swarms which cover this surface area - swarms are spheres 2 nm in diameter - this is only approximately the right number of swarms, since have no offset, and are using a rectangle - nSwarms = np.ceil(surfaceArea / (np.pi * 10 ** 2)) - - self.swarms = int(nSwarms) # number of glowworm swarms - - def prepPDBs(self): - killH(self.aptamerPDB) # DNA needs to be deprotonated - addH(self.peptidePDB, self.pH) # peptide needs to be hydrogenated - self.aptamerPDB2 = self.aptamerPDB.split('.')[0] + "_noH.pdb" - self.peptidePDB2 = self.peptidePDB.split('.')[0] + "_H.pdb" - changeSegment(self.peptidePDB2, 'A', 'B') - - def runLightDock(self): - # run setup - os.system(self.setupPath + ' ' + self.aptamerPDB2 + ' ' + self.peptidePDB2 + ' -s ' + str(self.swarms) + ' -g ' + str(self.glowWorms) + ' >> outfiles/lightdockSetup.out') - - # run docking - os.system(self.runPath + ' setup.json ' + str(self.dockingSteps) + ' -s dna >> outfiles/lightdockRun.out') - - def generateAndCluster(self): - # generate docked structures and cluster them - for i in range(self.swarms): - os.chdir('swarm_%d' % i) - os.system(self.genPath + ' ../' + self.aptamerPDB2 + ' ../' + self.peptidePDB2 + ' gso_%d' % self.dockingSteps + '.out' + ' %d' % self.glowWorms + ' > /dev/null 2> /dev/null; >> generate_lightdock.list') # generate configurations - os.system(self.clusterPath + ' gso_%d' % self.dockingSteps + '.out >> cluster_lightdock.list') # cluster glowworms - os.chdir('../') - - def rank(self): - os.system(self.rankPath + ' %d' % self.swarms + ' %d' % self.dockingSteps + ' >> outfiles/ld_rank.out') # rank the clustered docking setups - - def extractTopStructures(self): - # generate top structures - os.system(self.topPath + ' ' + self.aptamerPDB2 + ' ' + self.peptidePDB2 + ' rank_by_scoring.list %d' % self.numTopStructures + ' >> outfiles/ld_top.out') - os.mkdir('top_%d'%self.ind1) - os.system('mv top*.pdb top_%d'%self.ind1 + '/') # collect top structures (clustering currently dubiously working) - - def extractTopScores(self): - self.topScores = readInitialLines('rank_by_scoring.list', self.numTopStructures + 1)[1:] - for i in range(len(self.topScores)): - self.topScores[i] = float(self.topScores[i].split(' ')[-1]) # get the last number, which is the score - - return self.topScores - def run(self): - self.getSwarmCount() - self.prepPDBs() - self.runLightDock() - self.generateAndCluster() - self.rank() - self.extractTopStructures() - self.extractTopScores() - # cleanup - dir = 'lightdockOutputs_{}'.format(self.ind1) - os.mkdir(dir) - os.system('mv swarm* ' + dir) - os.system('mv lightdock_* ' + dir) - os.system('mv setup.json ' + dir) - os.system('mv *.list ' + dir) - os.system('mv lightdock.info ' + dir) - os.system('mv init ' + dir) - -class omm(): # openmm - def __init__(self, structure, params, simTime=None): +# openmm +class omm: + def __init__(self, structure, params, simTime=None, implicitSolvent=False): + """ + pass on the pre-set and user-defined params to openmm engine + """ self.pdb = PDBFile(structure) self.structureName = structure.split('.')[0] - self.waterModel = params['water model'] + self.waterModel = params['water model'] # in the implicit solvent case, this will be ignored self.forcefield = ForceField('amber14-all.xml', 'amber14/' + self.waterModel + '.xml') self.peptide = params['peptide'] - self.sequence = params['sequence'] - # System Configuration + # System configuration self.nonbondedMethod = params['nonbonded method'] self.nonbondedCutoff = params['nonbonded cutoff'] * unit.nanometer self.ewaldErrorTolerance = params['ewald error tolerance'] @@ -220,23 +232,22 @@ def __init__(self, structure, params, simTime=None): self.constraintTolerance = params['constraint tolerance'] self.hydrogenMass = params['hydrogen mass'] * unit.amu - # Integration Options - self.dt = params['time step'] / 1000 * unit.picoseconds + # Integration options + self.dt = params['time step'] / 1000 * unit.picosecond + self.temperature = params['temperature'] * unit.kelvin self.friction = params['friction'] / unit.picosecond - self.quickSim = params['test mode'] - # Simulation Options - if simTime != None: # we can override the simulation time here - self.steps = int(simTime * 1e6 // params['time step']) # + # Simulation options + if simTime is not None: # we can override the simulation time here + self.steps = int(simTime * 1e6 // params['time step']) self.equilibrationSteps = int(params['equilibration time'] * 1e6 // params['time step']) - else: self.steps = int(params['sampling time'] * 1e6 // params['time step']) # number of steps - self.equilibrationSteps = int(params['equilibration time'] * 1e6 // params['time step']) + self.equilibrationSteps = int(params['equilibration time'] * 1e6 // params['time step']) - #platform + # Platform if params['platform'] == 'CUDA': # 'CUDA' or 'cpu' self.platform = Platform.getPlatformByName('CUDA') if params['platform precision'] == 'single': @@ -246,87 +257,108 @@ def __init__(self, structure, params, simTime=None): else: self.platform = Platform.getPlatformByName('CPU') - self.reportSteps = int(params['print step'] * 1000 / params['time step']) # report step in ps, time step in fs + self.reportSteps = int(params['print step'] * 1000 / params['time step']) # report steps in ps, time step in fs self.dcdReporter = DCDReporter(self.structureName + '_trajectory.dcd', self.reportSteps) - #self.pdbReporter = PDBReporter(self.structureName + '_trajectory.pdb', self.reportSteps) # huge files - self.dataReporter = StateDataReporter('log.txt', self.reportSteps, totalSteps=self.steps, step=True, speed=True, progress=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, separator='\t') + # self.pdbReporter = PDBReporter(self.structureName + '_trajectory.pdb', self.reportSteps) # huge files + self.dataReporter = StateDataReporter('log.txt', self.reportSteps, totalSteps=self.steps, step=True, speed=True, progress=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, separator='\t') self.checkpointReporter = CheckpointReporter(structure.split('.')[0] + '_state.chk', 10000) - # Prepare the Simulation - #printRecord('Building system...') # waste of space - self.topology = self.pdb.topology - self.positions = self.pdb.positions - self.system = self.forcefield.createSystem(self.topology, nonbondedMethod=self.nonbondedMethod, nonbondedCutoff=self.nonbondedCutoff, constraints=self.constraints, rigidWater=self.rigidWater, ewaldErrorTolerance=self.ewaldErrorTolerance, hydrogenMass=self.hydrogenMass) - - for atom in self.topology.atoms(): - if atom.residue.name == 'Y' or atom.residue.name == 'TYR': - printRecord("The first amino acid of the peptide (TYR) belongs to chain ID = " + str(atom.residue.chain.index)) - - if (params['peptide backbone constraint constant'] != 0) and ('CA' in [atom.name for atom in self.topology.atoms()]): - self.force = CustomTorsionForce('0.5*K*dtheta^2; dtheta = min(diff, 2*' + str(round(pi, 3)) + '-diff); diff = abs(theta - theta0)') + # Prepare the simulation + if implicitSolvent is False: + # print_record('Building system...') # waste of space + self.topology = self.pdb.topology + self.positions = self.pdb.positions + # self.system = self.forcefield.createSystem(self.topology, nonbondedMethod=self.nonbondedMethod, nonbondedCutoff=self.nonbondedCutoff, constraints=self.constraints, rigidWater=self.rigidWater, ewaldErrorTolerance=self.ewaldErrorTolerance, hydrogenMass=self.hydrogenMass) + self.system = self.forcefield.createSystem(self.topology, nonbondedMethod=self.nonbondedMethod, nonbondedCutoff=self.nonbondedCutoff, constraints=self.constraints, rigidWater=self.rigidWater, ewaldErrorTolerance=self.ewaldErrorTolerance, hydrogenMass=self.hydrogenMass) + for atom in self.topology.atoms(): + if atom.residue.name == 'Y' or atom.residue.name == 'TYR': + print_record("The first amino acid of the peptide (TYR) belongs to chain ID = " + str(atom.residue.chain.index)) + # TODO why looking for the TYR? covid peptide residue? + else: # create a system using prmtop file + self.prmtop = AmberPrmtopFile('6j2w_amb.top') # change this file name + self.inpcrd = AmberInpcrdFile('6j2w_amb.crd') # change this file name + self.topology = self.prmtop.topology + self.positions = self.inpcrd.positions + + self.system = self.prmtop.createSystem(implicitSolvent=HCT, implicitSolventSaltConc=0.0 * (unit.moles / unit.liter), nonbondedCutoff=1 * unit.nanometer, constraints=HBonds) + # self.simulation.context.setPositions(inpcrd.positions) + print('Initial positions set.') + + if self.inpcrd.boxVectors is not None: + self.simulation.context.setPeriodicBoxVectors(*self.inpcrd.boxVectors) + + # Apply constraint if specified so + if params['peptide backbone constraint constant'] != 0: + self.force = CustomTorsionForce( + '0.5*K*dtheta^2; dtheta = min(diff, 2*' + str(round(pi, 3)) + '-diff); diff = abs(theta - theta0)') self.force.addGlobalParameter('K', params['peptide backbone constraint constant']) self.force.addPerTorsionParameter('theta0') - + self.angles_to_constrain = findAngles() - + self.phi_tup = ('C', 'N', 'CA', 'C') self.psi_tup = ('N', 'CA', 'C', 'N') self.angle_tups = self.phi_tup, self.psi_tup + radians = unit.radians - + rad_conv = pi / 180 self.nchains = len(self.topology._chains) - - printRecord("Number of chains = " + str(self.nchains)) - printRecord("Beginning to iterate through chains...\n") - + + print_record("Number of chains = " + str(self.nchains)) + print_record("Beginning to iterate through chains...\n") + for row in self.angles_to_constrain: aa_id, phi, psi, chain_id = row[0], row[1], row[2], row[3] aa_id, phi, psi, chain_id = int(aa_id), float(phi), float(psi), int(chain_id) - - printRecord(f"aa_id = {aa_id}, phi = {phi}, psi = {psi}, chain_id = {chain_id}") - printRecord("Printing first 5 atoms in topology.atoms()...") - - first5 = [atom for atom in self.topology.atoms()] - first5 = first5[:5] - - for atom in first5: - printRecord(f"Atom name={atom.name}, Atom residue chain index = {atom.residue.chain.index}, Atom residue index = {atom.residue.index}") - self.da_atoms = [atom for atom in self.topology.atoms() if atom.residue.chain.index == chain_id and atom.name in {'N', 'CA', 'C'} and atom.residue.index - len(self.sequence) in {aa_id, aa_id - 1}] + print_record(f"aa_id = {aa_id}, phi = {phi}, psi = {psi}, chain_id = {chain_id}") + print_record("Printing first 5 atoms in topology.atoms()...") + + # first5 = [atom for atom in self.topology.atoms()] + # first5 = first5[:5] + + # for atom in first5: + # print_record(f"Atom name={atom.name}, Atom residue chain index = {atom.residue.chain.index}, Atom residue index = {atom.residue.index}") - printRecord("Identified da_atoms.\n") + self.da_atoms = [atom for atom in self.topology.atoms() if + atom.residue.chain.index == chain_id and atom.name in {'N', 'CA', + 'C'} and atom.residue.index in { + aa_id, aa_id - 1}] + + print_record("Identified da_atoms.\n") # aa_id - 1 is included to account for the atoms in the previous residue being part of the current residue's dihedrals - printRecord("da_atoms length = " + str(len(self.da_atoms))) # returns 0 for some reason + print_record("da_atoms length = " + str(len(self.da_atoms))) # returns 0 for some reason for i in range(len(self.da_atoms) - 3): self.tup = tuple([atom.name for atom in self.da_atoms[i:i + 4]]) self.tupIndex = tuple([atom.index for atom in self.da_atoms[i:i + 4]]) - printRecord("Found tup and tupIndex.\n") + print_record("Found tup and tupIndex.\n") if self.da_atoms[i + 3].residue.index == aa_id: - printRecord("Beginning to add torsions...\n") + print_record("Beginning to add torsions...\n") if self.tup == self.phi_tup: - self.force.addTorsion(self.tupIndex[0], - self.tupIndex[1], - self.tupIndex[2], + self.force.addTorsion(self.tupIndex[0], + self.tupIndex[1], + self.tupIndex[2], self.tupIndex[3], (phi * rad_conv,) * radians) - printRecord("Successfully added a phi torsion restraint.\n") + print_record("Successfully added a phi torsion restraint.\n") elif self.tup == self.psi_tup: - self.force.addTorsion(self.tupIndex[0], - self.tupIndex[1], - self.tupIndex[2], + self.force.addTorsion(self.tupIndex[0], + self.tupIndex[1], + self.tupIndex[2], self.tupIndex[3], (psi * rad_conv,) * radians) - printRecord("Successfully added a phi torsion restraint.\n") + print_record("Successfully added a phi torsion restraint.\n") self.system.addForce(self.force) - printRecord("Successfully added the force.\n") - - self.integrator = LangevinMiddleIntegrator(self.temperature, self.friction, self.dt) + print_record("Successfully added the force.\n") + # done with constraint + + self.integrator = LangevinMiddleIntegrator(self.temperature, self.friction, self.dt) # another object self.integrator.setConstraintTolerance(self.constraintTolerance) if params['platform'] == 'CUDA': self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform, self.platformProperties) @@ -334,26 +366,26 @@ def __init__(self, structure, params, simTime=None): self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform) self.simulation.context.setPositions(self.positions) - printRecord("Positions set.") + print_record("Positions set.\n") def doMD(self): if not os.path.exists(self.structureName.split('.')[0] + '_state.chk'): # Minimize and Equilibrate - printRecord('Performing energy minimization...') - if self.quickSim: # if want to do it fast, loosen the tolerances - self.simulation.minimizeEnergy(tolerance = 20, maxIterations = 100) # default is 10 kJ/mol - also set a max number of iterations + print_record('Performing energy minimization...') + if self.quickSim: # if want to do it fast, loosen the tolerances + self.simulation.minimizeEnergy(tolerance=20, maxIterations=100) # default is 10 kJ/mol - also set a max number of iterations else: - self.simulation.minimizeEnergy() # (tolerance = 1 * unit.kilojoules / unit.mole) - printRecord('Equilibrating...') + self.simulation.minimizeEnergy() # (tolerance = 1 * unit.kilojoules / unit.mole) + print_record('Equilibrating...') self.simulation.context.setVelocitiesToTemperature(self.temperature) self.simulation.step(self.equilibrationSteps) - else: + else: # no checkpoint file self.simulation.loadCheckpoint(self.structureName.split('.')[0] + '_state.chk') - # Simulate - printRecord('Simulating...') + # Simulation + print_record('Simulating...') self.simulation.reporters.append(self.dcdReporter) - #self.simulation.reporters.append(self.pdbReporter) + # self.simulation.reporters.append(self.pdbReporter) self.simulation.reporters.append(self.dataReporter) self.simulation.reporters.append(self.checkpointReporter) self.simulation.currentStep = 0 @@ -367,77 +399,89 @@ def doMD(self): return self.ns_per_day -class nupack(): - def __init__(self, sequence, temperature, ionicStrength, mgConc=0): - self.sequence = sequence - self.temperature = temperature - self.ionicStrength = ionicStrength - self.naConc = ionicStrength - self.mgConc = mgConc - self.R = 0.0019872 # ideal gas constant in kcal/mol/K +class ld: # lightdock + def __init__(self, aptamer, peptide, params, ind1): + self.setupPath = params['ld setup path'] # ld_scripts/... there should be a directory ld/scripts in workdir + self.runPath = params['ld run path'] + self.genPath = params['lgd generate path'] + self.clusterPath = params['lgd cluster path'] + self.rankPath = params['lgd rank path'] + self.topPath = params['lgd top path'] + self.aptamerPDB = aptamer + self.peptidePDB = peptide - def energyCalc(self): - ''' - sequence is DNA FASTA - temperature in C or K - ionicStrength in M - return a bunch of analysis - ''' - if self.temperature > 273: # auto-detect Kelvins - gap = 2 * self.R * self.temperature - CelsiusTemperature = self.temperature - 273 - else: - gap = 2 * self.R * (self.temperature + 273) # convert to Kelvin for kT - CelsiusTemperature = self.temperature + self.glowWorms = 300 # params['glowworms'] + self.dockingSteps = params['docking steps'] + self.numTopStructures = params['N docked structures'] - A = Strand(self.sequence, name='A') - comp = Complex([A], name='AA') - set1 = ComplexSet(strands=[A], complexes=SetSpec(max_size=1, include=[comp])) - model1 = Model(material='dna', celsius=CelsiusTemperature, sodium=self.naConc, magnesium=self.mgConc) - results = complex_analysis(set1, model=model1, compute=['pfunc', 'mfe', 'subopt', 'pairs'], options={'energy_gap': gap}) - self.output = results[comp] + self.pH = params['pH'] + self.ind1 = ind1 - def structureAnalysis(self): - ''' - input nupack structure and return a bunch of analysis - :param nupackStructure: - :return: - ''' - nStructures = len(self.output.subopt) - self.ssDict = {} # best structure dictionary - self.ssDict['2d string'] = [] - self.ssDict['pair list'] = [] - self.ssDict['config'] = np.zeros((nStructures,len(self.sequence))) - self.ssDict['num pairs'] = np.zeros(nStructures).astype(int) - self.ssDict['pair frac'] = np.zeros(nStructures) - self.ssDict['num pins'] = np.zeros(nStructures).astype(int) - self.ssDict['state prob'] = np.zeros(nStructures) + def run(self): + self.getSwarmCount() + self.prepPDBs() + self.runLightDock() + self.generateAndCluster() + self.rank() + self.extractTopStructures() + self.extractTopScores() + # cleanup + dir = 'lightdockOutputs_{}'.format(self.ind1) + os.mkdir(dir) + os.system('mv swarm* ' + dir) + os.system('mv lightdock_* ' + dir) + os.system('mv setup.json ' + dir) + os.system('mv *.list ' + dir) + os.system('mv lightdock.info ' + dir) + os.system('mv init ' + dir) - for i in range(nStructures): - ssString = str(self.output.subopt[i].structure) - self.ssDict['2d string'].append(ssString) - self.ssDict['pair list'].append(ssToList(ssString)) - self.ssDict['config'][i] = pairListToConfig(self.ssDict['pair list'][-1],len(self.sequence)) - self.ssDict['state prob'][i] = np.exp(-self.output.subopt[i].energy / self.R / self.temperature) / float(self.output.pfunc) - self.ssDict['num pairs'][i] = ssString.count('(') # number of pairs - self.ssDict['pair frac'][i] = 2 * self.ssDict['num pairs'][i] / len(self.sequence) # fraction of paired bases + def getSwarmCount(self): + # identify aptamer size + dimensions = getMoleculeSize(self.aptamerPDB) + # compute surface area of rectangular prism with no offset + surfaceArea = 2 * (dimensions[0] * dimensions[1] + dimensions[1] * dimensions[2] + dimensions[2] * dimensions[1]) # in angstroms + # compute number of swarms which cover this surface area - swarms are spheres 2 nm in diameter - this is only approximately the right number of swarms, since have no offset, and are using a rectangle + nSwarms = np.ceil(surfaceArea / (np.pi * 10 ** 2)) - nPins = 0 # number of distinct hairpins - indA = 0 - for j in range(len(self.sequence)): - if ssString[j] == '(': - indA += 1 - elif ssString[j] == ')': - indA -= 1 - if indA == 0: # if we come to the end of a distinct hairpin - nPins += 1 + self.swarms = int(nSwarms) # number of glowworm swarms - self.ssDict['num pins'][i] = nPins + def prepPDBs(self): # different from prepPDB in utils.py + killH(self.aptamerPDB) # DNA needs to be deprotonated on the phosphate groups + addH(self.peptidePDB, self.pH) # peptide needs to be hydrogenated: side chains or terminal amino and carbonate groups? + self.aptamerPDB2 = self.aptamerPDB.split('.')[0] + "_noH.pdb" + self.peptidePDB2 = self.peptidePDB.split('.')[0] + "_H.pdb" + changeSegment(self.peptidePDB2, 'A', 'B') - def run(self): - self.energyCalc() - self.structureAnalysis() - return self.ssDict + def runLightDock(self): + # Run setup + os.system(self.setupPath + ' ' + self.aptamerPDB2 + ' ' + self.peptidePDB2 + ' -s ' + str(self.swarms) + ' -g ' + str(self.glowWorms) + ' >> outfiles/lightdockSetup.out') + # Run docking + os.system(self.runPath + ' setup.json ' + str(self.dockingSteps) + ' -s dna >> outfiles/lightdockRun.out') + + def generateAndCluster(self): + # Generate docked structures and cluster them + for i in range(self.swarms): + os.chdir('swarm_%d' % i) + os.system(self.genPath + ' ../' + self.aptamerPDB2 + ' ../' + self.peptidePDB2 + ' gso_%d' % self.dockingSteps + '.out' + ' %d' % self.glowWorms + ' > /dev/null 2> /dev/null; >> generate_lightdock.list') # generate configurations + os.system(self.clusterPath + ' gso_%d' % self.dockingSteps + '.out >> cluster_lightdock.list') # cluster glowworms + os.chdir('../') + + def rank(self): + # Rank the clustered docking setups + os.system(self.rankPath + ' %d' % self.swarms + ' %d' % self.dockingSteps + ' >> outfiles/ld_rank.out') + + def extractTopStructures(self): + # Generate top structures + os.system(self.topPath + ' ' + self.aptamerPDB2 + ' ' + self.peptidePDB2 + ' rank_by_scoring.list %d' % self.numTopStructures + ' >> outfiles/ld_top.out') + os.mkdir('top_%d'%self.ind1) + os.system('mv top*.pdb top_%d'%self.ind1 + '/') # collect top structures (clustering currently dubiously working) + + def extractTopScores(self): + self.topScores = readInitialLines('rank_by_scoring.list', self.numTopStructures + 1)[1:] + for i in range(len(self.topScores)): + self.topScores[i] = float(self.topScores[i].split(' ')[-1]) # get the last number, which is the score + + return self.topScores diff --git a/leap.in b/leap.in new file mode 100644 index 0000000..79232ab --- /dev/null +++ b/leap.in @@ -0,0 +1,7 @@ +# source leaprc.protein.ff14SB +pdb4amber 6j2w.pdb > 6j2w_amb.pdb 2> pdb4amber_out.log +source leaprc.DNA.OL15 # or leaprc.DNA.bsc1 +# source leaprc.RNA.OL3 +myPDB = loadPdb "6j2w_amb.pdb" +saveAmberParm myPDB 6j2w_amb.top 6j2w_amb.crd +quit \ No newline at end of file diff --git a/main.py b/main.py index dce4695..c4c5b79 100644 --- a/main.py +++ b/main.py @@ -1,104 +1,34 @@ -# import statements +""" +from typing import Dict, Any, Union # for the dictionary of params +... +params: Dict[str, Union[Union[str, int, bool, float], Any]] = {} # set up as a dictionary +==> To replace the params = {} +""" from opendna import * -from utils import * -from simtk.openmm.app import * +# from utils import * +# from simtk.openmm.app import * import warnings warnings.filterwarnings("ignore", category=DeprecationWarning) -''' -OpenDNA - an implementation of the "End-to-end DNA" Protocol for folding and structure evaluation of ssDNA aptamers -and analysis of their binding to analyte molecules. - -Implemented in the OpenMM molecular dynamics engine with auxiliary tools: seqfold, NUPACK, MacroMoleculeBuilder, MDAnalysis, and LightDock. - -Michael Kilgour*, Tao Liu, Ilya S. Dementyev and Lena Simine, 2021 -*mjakilgour at gmail dot com - - -Copyright (C) 2021 Michael Kilgour and OpenDNA contributors - -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: - -The above copyright notice and this permission notice shall be included in all -copies or substantial portions of the Software. - -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -SOFTWARE. - - - -To-Do: -==> add multi-core support to lightdock, up to however many CPUs we've requested -==> improve equilibration & sampling -==> collation and final printout -==> full trajectory combiner - for printouts -==> it's possible that the 3D representative structure may have a different 2D structure than our 'official' 2D structure -==> look at size vs time over a large aptamer trajectory to optimize smoothing timescale -==> 'long' refold takes too long on big sequences and doesn't actually work that well - make a better/shorter one - ==> separate stages in MMB run and cutoff sim if everything is satisfied -==> record actual number of 2d and docking structures attempted in the outfile - maybe in a 'topline' dictionary -==> check MMB performance with physics turned off -==> update to peptide + aptamer full range contact map? - -future features -==> there are scripts which automate helicity mapping for 2D structures - can we use this to supplement / bypass MMB? -==> upgrade 2d structure distance metric to accomodate 'close-to', not just == vs != - -> the answer may honestly just be to look at the contact map and not any of this 2D crap -==> finish README - ==> example -==> write automated testing with all possible test modes -==> specifically identify aptamer-analyte hydrogen bonds -==> track post-complexation 2D trajectory and compare to pre-complexation, just like the 3D analysis -==> enhanced sampling and/or replica exchange (see openmmtools for implementation) -==> multi-state comparision in 2d and 3d w clustering -==> binding free energy and/or kd calculation -==> peptide restraints -==> would be nice to recognize local but significant rearrangements rather than just global -==> add nucleoside analytes - => force field - ambertools, LEAP + Antechamber - => docking - should work apparently - => analysis & automation -==> implicit solvent - ambertools prmtop file required - -> may also be able to automatically parameterize nonstandard residues using Amber antechamber -==? cleave off non-folded sections? this way we can avoid expensive simulations of very long aptamers - -little things & known issues -==> getNucDATraj doesn't work for terminal 'chi' angles -==> label bare exceptions -==> for long DNA sequences with extended unpaired 'tails', rectangular prism box may fail. However, cubic box would be very expensive. It's a pickle - in any case we may want to encode logic to automatically detect and adjust. -==> for tiny peptides, lightdock ANM may fail, and the whole run crashes -==> anm in LightDock is a bit funny, especially with small molecules may give odd behaviour -==> mdtraj recentering code doesn't always work. not really necessary for nice movies given e.g. pymol movie mode, but might be worth fixing for quick visualizations -==> we have Mg2+ in nupack fold calculations but not in MD sims - -''' - params = {} -params['device'] = 'local' # 'local' or 'cluster' + +params['device'] = 'cluster' # 'local' or 'cluster' params['platform'] = 'CPU' # 'CUDA' or 'CPU' -params['platform precision'] = 'single' # 'single' or 'double' only relevant on 'CUDA' platform +params['platform precision'] = 'single' # 'single' or 'double'. Only relevant on 'CUDA' platform if params['device'] == 'cluster': - cmdLineInputs = get_input() + cmdLineInputs = get_input() # get input arguments from command lines params['run num'] = cmdLineInputs[0] # option to get run num from command line (default zero) - params['sequence'] = cmdLineInputs[1] # sequence specified from command line - params['peptide'] = cmdLineInputs[2] # peptide specified from command line - params['max walltime'] = cmdLineInputs[3] # maximum walltime + params['sequence'] = cmdLineInputs[1] # DNA aptamer sequence + params['peptide'] = cmdLineInputs[2] # target peptide sequence + params['max walltime'] = cmdLineInputs[3] # maximum walltime in hours + # code will adapt maximum sampling steps to finish in less than this time, + # or give up if this isn't enough time to complete even a minimum run. elif params['device'] == 'local': - params['run num'] = 0 # manual setting, for 0, do a fresh run, for != 0, pickup on a previous run. - params['sequence'] = 'CCCGGGCCCGGG' # manually set sequence # ATP aptamer - params['peptide'] = 'YRRYRRYRRY'#'YQTQTNSPRRAR' # manually set peptide - params['max walltime'] = 3 * 24 # maximum walltime in hours - code will adapt maximum sampling steps to finish in less than this time, or give up if this isn't enough time to complete even a minimum run. + params['run num'] = 0 # manual setting, for 0, do a fresh run, for != 0, pickup on a previous run + params['sequence'] = 'CCCGGGCCCGGG' # manually set sequence # ATP aptamer + params['peptide'] = 'YRRYRRYRRY' # 'YQTQTNSPRRAR' # manually set peptide # if no peptide, use ``False`` + params['max walltime'] = 3 * 24 # maximum walltime in hours ''' Modes, in order of increasing cost @@ -112,69 +42,75 @@ 'full binding': 'full docking' + binding ''' -params['mode'] = 'full binding' # what to do -params['test mode'] = True # if true, changes params for a short simulation -params['explicit run enumeration'] = False # if True, the next run is fresh, in directory 'run%d'%run_num. If false, regular behaviour. Note: ONLY USE THIS FOR FRESH RUNS +params['mode'] = 'full docking' # 'full binding' # 'full docking' #'smooth dock' #'coarse dock' #'free aptamer' # '3d smooth' # 'full binding' # specify what to do +params['test mode'] = True +params['explicit run enumeration'] = False # Pipeline parameters -params['secondary structure engine'] = 'NUPACK' # 'NUPACK' or 'seqfold' - NUPACK has many more features and is the only package setup for probability analysis +params['secondary structure engine'] = 'NUPACK' # 'NUPACK' or 'seqfold' - NUPACK has many more features and is the only package set up for probability analysis params['equilibration time'] = 0.01 # initial equilibration time in nanoseconds params['sampling time'] = 1 # sampling time in nanoseconds - in auto-sampling, this is the segment-length for each segment -params['smoothing time'] = 1 # time for pre-sampling relaxation -params['auto sampling'] = True # 'True' run sampling until RC's equilibrate, 'False' just run sampling for 'sampling time' +params['smoothing time'] = 1 # ns. MD relax after getting the initial 3D structure from user or MMB before sampling +params['auto sampling'] = True # 'True': run sampling till RC's equilibrate; 'False': just run sampling for 'sampling time' params['time step'] = 2.0 # MD time step in fs -params['print step'] = 10 # MD printout step in ps -params['max aptamer sampling iterations'] = 20 # number of allowable iterations before giving up on auto-sampling - total max simulation length is this * sampling time +params['print step'] = 10 # MD printout step in ps. ns > ps > fs +params['max aptamer sampling iterations'] = 20 # number of allowable iterations before giving on auto-sampling - total max simulation length = this * sampling time params['max complex sampling iterations'] = 5 # number of iterations for the binding complex -params['autoMD convergence cutoff'] = 1e-2 # how small should average of PCA slopes be to count as 'converged' +params['autoMD convergence cutoff'] = 1e-2 # how small should average of PCA slopes be to count as 'converged' # TODO: where is the PCA used? to cluster conformations to obtain a representive one? # TODO: another clustering methods params['docking steps'] = 200 # number of steps for docking simulations -params['N 2D structures'] = 1 # max number of 2D structures to be considered (true number may be smaller depending on clustering)- the cost of this code is roughly linear in this integer -params['N docked structures'] = 1 # number of docked structures to output from the docker. If running binding, it will go this time (at linear cost) -params['fold speed'] = 'normal' # 'quick' 'normal' 'long' # time to spend first fold attempt - faster is cheaper but may not reach correct configuration, particularly for larger aptamers. 'normal' is default - -if params['test mode']: # shortcut for fast debugging - params['equilibration time'] = 0.001 # initial equilibration time in nanoseconds - params['sampling time'] = 0.001 # sampling time in nanoseconds - in auto-sampling, this is the segment-length for each segment - params['smoothing time'] = 0.001 # time for pre-sampling relaxation - params['auto sampling'] = True # 'True' run sampling until RC's equilibrate, 'False' just run sampling for 'sampling time' - params['time step'] = 2.0 # MD time step in fs - params['print step'] = .1 # MD printout step in ps - params['max aptamer sampling iterations'] = 2 # number of allowable iterations before giving up on auto-sampling - total max simulation length is this * sampling time - params['max complex sampling iterations'] = 2 # number of iterations for the binding complex - params['autoMD convergence cutoff'] = 1e-2 # how small should average of PCA slopes be to count as 'converged' - params['docking steps'] = 10 # number of steps for docking simulations - params['N 2D structures'] = 2 # max number of 2D structures to be considered (true number may be smaller depending on clustering)- the cost of this code is roughly linear in this integer - params['N docked structures'] = 2 # number of docked structures to output from the docker. If running binding, it will go this time (at linear cost) - params['fold speed'] = 'quick' # 'quick' 'normal' 'long' # time to spend first fold attempt - faster is cheaper but may not reach correct configuration, particularly for larger aptamers. 'normal' is default - -# physical params -params['pressure'] = 1 # atmospheres -params['temperature'] = 310 # Kelvin - used to predict secondary structure and for MD thermostatting -params['ionic strength'] = .163 # M - sodium concentraion - used to predict secondary structure and add ions to simulation box , must be 1100 > [Na] > 50 for nupack to run -params['[Mg]'] = 0.05 # M - magnesium concentration - 0.2 > [Mg] > 0 - ONLY APPLIES TO NUPACK FOLD - DOES NOT ADD Mg TO MD SIMULATIONS -params['pH'] = 7.4 # simulation will automatically protonate the peptide up to this pH - -# OpenMM Parameters -params['force field'] = 'AMBER' # this does nothing -params['water model'] = 'tip3p' # 'tip3p' (runs on amber 14), other explicit models easy to add +params['N 2D structures'] = 1 # 2 # max number of 2D structures to be considered (true number may be smaller depending on clustering)- the cost of this code is roughly linear in this integer # TODO: could expand the candidate size and do something with them +params['N docked structures'] = 1 # 2 # number of docked structures to output from the docker. If running binding, it will go this time (at linear cost) # TODO: "it will go this time"? +params['fold speed'] = 'normal' # 'quick', 'normal' 'long' - time to spend on first fold attempt - faster is cheaper but may not reach correct configuration, particularly for larger aptamers. 'normal' is default + +if params['test mode']: # shortcut for debugging + params['equilibration time'] = 0.001 + params['sampling time'] = 0.001 + params['smoothing time'] = 0.001 + params['auto sampling'] = True + params['time step'] = 2.0 + params['print step'] = 0.1 + params['max aptamer sampling iterations'] = 2 + params['max complex sampling iterations'] = 2 + params['autoMD convergence cutoff'] = 1e-2 + params['docking steps'] = 10 + params['N 2D structures'] = 1 # the clustering algorithm will stop when there are two structures left??? + params['N docked structures'] = 1 + params['fold speed'] = 'quick' + +# Physical params +params['pressure'] = 1 # atmosphere +params['temperature'] = 310 # Kevin - used to predict secondary structure and for MD thermostat +params['ionic strength'] = 0.163 # Molar - sodium concentration - used to predict secondary structure and add ions +# to simulation box, must be 1100 M > [Na] > 50 for nupack to run +# TODO: how about adding other ions? Expand the FF as well? +params['[Mg]'] = 0.05 # Molar - magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT +# add Mg to MD simulations +params['pH'] = 7.4 # simulation will automatically protonate the peptide up to this pH. Used in OpenMM for waterBox + +# OpenMM params +params['force field'] = 'AMBER' # this does nothing. The force field is specified in __init__ of interfaces.py +params['implicit solvent'] = True # implicit solvent or explicit solvent +params['water model'] = 'tip3p' # 'tip3p' (runs on Amber 14), other explicit models are also easy to add params['box offset'] = 1.0 # nanometers -params['barostat interval'] = 25 -params['friction'] = 1.0 # 1/picosecond -params['nonbonded method'] = PME +params['barostat interval'] = 25 # NOT USED. +params['friction'] = 1.0 # 1/picoseconds: friction coefficient determines how strongly the system is coupled to the heat bath (OpenMM) +params['nonbonded method'] = PME # Particle Mesh Ewald: efficient full electrostatics method for use with periodic boundary conditions params['nonbonded cutoff'] = 1.0 # nanometers params['ewald error tolerance'] = 5e-4 params['constraints'] = HBonds params['rigid water'] = True params['constraint tolerance'] = 1e-6 -params['hydrogen mass'] = 1.5 # in amu - we can increase the time if we increase this value -params['peptide backbone constraint constant'] = 10000 +params['hydrogen mass'] = 1.5 # in a.m.u. - we can increase the sampling time if we use heavier hydrogen +params['peptide backbone constraint constant'] = 0 # 10000 # constraint on the peptide's dihedral angles. force constant k. -# paths +# Path if params['device'] == 'local': - params['workdir'] = '/home/mkilgour/mmruns' #'/mnt/c/Users/mikem/Desktop/mmruns' - params['mmb dir'] = '/mnt/c/Users/mikem/Desktop/software/Installer.2_14.Linux64' - params['mmb'] = '/mnt/c/Users/mikem/Desktop/software/Installer.2_14.Linux64/MMB.2_14.Linux64' - # lightdock python scripts + params['workdir'] = '/Users/taoliu/Desktop/opendnaruns' + params['mmb dir'] = '/Users/taoliu/Desktop/software/Installer.2_14.Linux64' + params['mmb'] = '/Users/taoliu/Desktop/software/Installer.2_14.Linux64/MMB.2_14.Linux64' + + # lightdock python scripts: they will be copied to 'ld_scripts' in workdir + # therefore all addresses are relative to the workdir params['ld setup path'] = 'ld_scripts/lightdock3_setup.py' params['ld run path'] = 'ld_scripts/lightdock3.py' params['lgd generate path'] = '../ld_scripts/lgd_generate_conformations.py' @@ -184,31 +120,35 @@ params['lgd top path'] = 'ld_scripts/lgd_top.py' elif params['device'] == 'cluster': - params['workdir'] = '/home/kilgourm/scratch/mmruns' # specify your working directory here - params['mmb dir'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64' # 'C:/Users/mikem/Desktop/Installer.2_14.Windows/MMB.2_14.exe' + params['workdir'] = '/home/taoliu/scratch/opendnaruns' # specify your working directory here. No / at the end + params['mmb dir'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64' params['mmb'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64/MMB.2_14.Linux64' - # lightdock python scripts + # need to tell OS where to find the library files. All MMB files are in the same direcotory. + # In ~/.bash_profile: export DYLD_LIBRARY_PATH= + + # lightdock python scripts: they will be copied to 'ld_scripts' in workdir + # thereofre all addresses are relative to the workdir params['ld setup path'] = 'python ld_scripts/lightdock3_setup.py' params['ld run path'] = 'python ld_scripts/lightdock3.py' params['lgd generate path'] = 'python ../ld_scripts/lgd_generate_conformations.py' params['lgd cluster path'] = 'python ../ld_scripts/lgd_cluster_bsas.py' - params['lg ant path'] = 'python ld_scripts/ant_thony.py' + params['lg ant path'] = 'python ld_scripts/ant_thony.py' # ant? thony? params['lgd rank path'] = 'python ld_scripts/lgd_rank.py' params['lgd top path'] = 'python ld_scripts/lgd_top.py' -# mmb control files +# MMB control files params['mmb params'] = 'lib/mmb/parameters.csv' params['mmb normal template'] = 'lib/mmb/commands.template.dat' -params['mmb quick template'] = 'lib/mmb/commands.template_quick.dat' -params['mmb long template'] = 'lib/mmb/commands.template_long.dat' +params['mmb quick template'] = 'lib/mmb/commands.template_quick.dat' # fold speed: quick +params['mmb long template'] = 'lib/mmb/commands.template_long.dat' # fold speed: slow (ie, long) -# structure files +# structure files: peptide analyte (target) params['analyte pdb'] = 'lib/peptide/peptide.pdb' # optional analyte - currently not used ''' ============================================================== ''' - if __name__ == '__main__': opendna = opendna(params) # instantiate the class - opendnaOutput = opendna.run() # retrieve binding information (eventually this should become a normalized c-number) + opendnaOutput = opendna.run() # retrieve binding information (eventually this should become a normalized c-number) + # TODO: what is a c-number? diff --git a/opendna.py b/opendna.py index 65e7549..560453a 100644 --- a/opendna.py +++ b/opendna.py @@ -1,34 +1,63 @@ -# import statements -import re -import glob +""" +Unused imports: import os +import re import numpy as np +import MDAnalysis as mda +""" +import sys +import glob from shutil import copyfile, copytree -from simtk.openmm import * + import interfaces from utils import * from analysisTools import * +# noinspection PyPep8Naming #meaning?? +''' +To-do: +1. if we were to pick up from chk, skip the prerequisite steps +2. Implicit solvent + -- add more options to the implicit solvent branch: let user specify more detail of this mode + -- works on GPU? + +''' + -# noinspection PyPep8Naming -class opendna(): +class opendna: def __init__(self, params): + self.workDir = [] self.params = params self.sequence = self.params['sequence'] self.peptide = self.params['peptide'] self.pdbDict = {} - self.dcdDict = {} + self.dcdDict = {} # output file format is .dcd??? - self.getActionDict() + self.actionDict = {} + self.getActionDict() # specify the actions based on the selected mode if self.actionDict['make workdir']: - self.setup() # if we dont need a workdir & MMB files, don't make one + self.setup() # if we don't need a workdir & MMB files (eg, give a 3D structure), don't make one. + self.i = int(-1) + self.j = int(-1) def getActionDict(self): """ - generate a binary sequence of 'to-do's' given user input + generate a binary sequence of 'to-do's', given user's input + :return: """ - self.actionDict = {} + ''' + Modes, in order of increasing cost + '2d structure': ssString, pair list and probability + '3d coarse': MMB output, stressed structure, no solvent + '3d smooth': MMB output with short MD relaxation + 'coarse dock': best docking scores on coarse MMB structure + 'smooth dock': best docking scores on smoothed MMB structure + 'free aptamer': evaluate and find representative 3D aptamer structure + 'full docking': 'free aptamer' + docking + 'full binding': 'full docking' + binding + ''' + if self.params['mode'] == '2d structure': self.actionDict['make workdir'] = False self.actionDict['do 2d analysis'] = True @@ -37,6 +66,7 @@ def getActionDict(self): self.actionDict['get equil repStructure'] = False self.actionDict['do docking'] = False self.actionDict['do binding'] = False + elif self.params['mode'] == '3d coarse': self.actionDict['make workdir'] = True self.actionDict['do 2d analysis'] = True @@ -45,6 +75,7 @@ def getActionDict(self): self.actionDict['get equil repStructure'] = False self.actionDict['do docking'] = False self.actionDict['do binding'] = False + elif self.params['mode'] == '3d smooth': self.actionDict['make workdir'] = True self.actionDict['do 2d analysis'] = True @@ -53,7 +84,8 @@ def getActionDict(self): self.actionDict['get equil repStructure'] = False self.actionDict['do docking'] = False self.actionDict['do binding'] = False - elif self.params['mode'] == 'coarse dock': + + elif self.params['mode'] == 'coarse dock': # dock the structure out of MMB. Is it useful by any chance? self.actionDict['make workdir'] = True self.actionDict['do 2d analysis'] = True self.actionDict['do MMB'] = True @@ -61,7 +93,8 @@ def getActionDict(self): self.actionDict['get equil repStructure'] = False self.actionDict['do docking'] = True self.actionDict['do binding'] = False - elif self.params['mode'] == 'smooth dock': + + elif self.params['mode'] == 'smooth dock': # no MD sampling for equilibrated structure. Useful? self.actionDict['make workdir'] = True self.actionDict['do 2d analysis'] = True self.actionDict['do MMB'] = True @@ -69,6 +102,7 @@ def getActionDict(self): self.actionDict['get equil repStructure'] = False self.actionDict['do docking'] = True self.actionDict['do binding'] = False + elif self.params['mode'] == 'free aptamer': self.actionDict['make workdir'] = True self.actionDict['do 2d analysis'] = True @@ -77,6 +111,7 @@ def getActionDict(self): self.actionDict['get equil repStructure'] = True self.actionDict['do docking'] = False self.actionDict['do binding'] = False + elif self.params['mode'] == 'full docking': self.actionDict['make workdir'] = True self.actionDict['do 2d analysis'] = True @@ -85,6 +120,7 @@ def getActionDict(self): self.actionDict['get equil repStructure'] = True self.actionDict['do docking'] = True self.actionDict['do binding'] = False + elif self.params['mode'] == 'full binding': self.actionDict['make workdir'] = True self.actionDict['do 2d analysis'] = True @@ -96,17 +132,17 @@ def getActionDict(self): def setup(self): """ - setup working directory + set up a working directory copy in relevant xyz and keyfiles - move to relevant directory + move to the working directory :return: """ - if (self.params['explicit run enumeration'] == True) or (self.params['run num'] == 0): - if self.params['run num'] == 0: + if (self.params['explicit run enumeration'] is True) or (self.params['run num'] == 0): # make a new directory + if self.params['run num'] == 0: # auto-increment the max run_num folder self.makeNewWorkingDirectory() - else: - self.workDir = self.params['workdir'] + '/run%d' % self.params['run num'] # make a new workdir with the given index + else: # create a working directory defined by the user + self.workDir = self.params['workdir'] + '/run%d' % self.params['run_num'] os.mkdir(self.workDir) os.mkdir(self.workDir + '/outfiles') @@ -118,28 +154,27 @@ def setup(self): copyfile(self.params['mmb normal template'], self.workDir + '/commands.template.dat') copyfile(self.params['mmb quick template'], self.workDir + '/commands.template_quick.dat') copyfile(self.params['mmb long template'], self.workDir + '/commands.template_long.dat') - + # copy csv file (dihedral restraints) if restraints are turned on if self.params['peptide backbone constraint constant'] != 0: copyfile('backbone_dihedrals.csv', self.workDir + '/backbone_dihedrals.csv') # copy lightdock scripts - copytree('lib/lightdock', self.workDir + '/ld_scripts') + copytree('lib/lightdock', self.workDir + '/ld_scripts') # if destination dir does not already exist, create one then copy the whole source dir else: self.workDir = self.params['workdir'] + '/' + 'run%d' % self.params['run num'] # move to working dr os.chdir(self.workDir) - printRecord('Simulating {} with {}'.format(self.sequence, self.peptide)) + print_record('Simulating {} with {}'.format(self.sequence, self.peptide)) if self.params['device'] == 'local': os.environ["LD_LIBRARY_PATH"] = self.params['mmb dir'] # export the path to the MMB library - only necessary in WSL environments - def makeNewWorkingDirectory(self): # make working directory + def makeNewWorkingDirectory(self): """ - make a new working directory - non-overlapping previous entries + make a new working directory: not overlapping previously existing directories :return: """ workdirs = glob.glob(self.params['workdir'] + '/' + 'run*') # check for prior working directories @@ -149,7 +184,7 @@ def makeNewWorkingDirectory(self): # make working directory prev_runs.append(int(workdirs[i].split('run')[-1])) prev_max = max(prev_runs) - self.workDir = self.params['workdir'] + '/' + 'run%d' % (prev_max + 1) + self.workDir = self.params['workdir'] + '/run%d' % (prev_max + 1) os.mkdir(self.workDir) print('Starting Fresh Run %d' % (prev_max + 1)) else: @@ -157,237 +192,228 @@ def makeNewWorkingDirectory(self): # make working directory print('Starting Fresh Run 1') os.mkdir(self.workDir) - def computeRuntime(self): - ''' - estimate the maximum runtime for this code, given a ns/day calculation from existing work done - omit MMB and docking as being relatively cheap - ''' - dt = self.params['sampling time'] - ssStructures = self.params['N 2D structures'] - dockingStructures = self.params['N docked structures'] - aptamerSteps = self.params['max aptamer sampling iterations'] - complexSteps = self.params['max complex sampling iterations'] - maxNS = ssStructures * aptamerSteps * dt + ssStructures * dockingStructures * complexSteps * dt # maximum possible sampling time in nanoseconds - projectedMaxRuntime = maxNS / self.ns_per_day * 24 # number of hours to complete our maximum sampling time - - return projectedMaxRuntime - - def checkRuntime(self): - ''' - estimate the runtime at the current conditions, and adjust parameters if necessary to fit a given runtime - ''' - projectedMaxRuntime = self.computeRuntime() - buffer = 0.8 # we ideally would like a buffer of 20% of the walltime - doReduction = 0 - while projectedMaxRuntime > (buffer * self.params['max walltime']): # if the code is going to take too long, shorten the sampling time until it fits - doReduction = 1 - self.params['sampling time'] *= 0.95 - projectedMaxRuntime = self.computeRuntime() - - if doReduction == 1: - if self.params['sampling time'] < 0.1: - printRecord('Sampling time reduced to 100 ps - this run is too expensive, and will now terminate') - self.terminateRun() - else: - printRecord('Sampling time chunk reduced to {} ns'.format(self.params['sampling time'])) - - def terminateRun(self): - ''' - for some reason, the run will suddenly end - ''' - sys.exit() - - def run(self): """ - run the binding simulation end-to-end + run the end-to-end simulation pipeline for the chosen mode consult checkpoints to not repeat prior steps :return: """ + + # outputDict = {'params': self.params} outputDict = {} outputDict['params'] = self.params - np.save('opendnaOutput', outputDict) - if self.actionDict['do 2d analysis']: # get secondary structure + np.save('opendnaOutput', outputDict) # Save an array to a binary file in NumPy ``.npy`` format. + if self.actionDict['do 2d analysis']: # get secondary structure self.pairLists = self.getSecondaryStructure(self.sequence) outputDict['2d analysis'] = self.ssAnalysis - np.save('opendnaOutput', outputDict) # save outputs + np.save('opendnaOutput', outputDict) # save 2d structure results - printRecord('Running over %d' % len(self.pairLists) + ' possible 2D structures') + print_record('Running over %d' % len(self.pairLists) + ' possible 2D structures') - for self.i in range(len(self.pairLists)): # loop over possible secondary structures - printRecord('2D structure #{} is {}'.format(self.i, self.ssAnalysis['2d string'][self.i])) - self.pairList = np.asarray(self.pairLists[self.i]) + for self.i in range(len(self.pairLists)): # loop over all possible secondary structures + print_record('2D structure #{} is {}'.format(self.i, self.ssAnalysis['2d string'][self.i])) + self.pairList = np.asarray(self.pairLists[self.i]) # be careful!!!: .pairList vs. .pairLists - if self.actionDict['do MMB']: # fold it + if self.actionDict['do MMB']: # fold 2D into 3D self.foldSequence(self.sequence, self.pairList) if self.actionDict['do smoothing']: - self.MDSmoothing(self.pdbDict['mmb folded sequence {}'.format(self.i)], relaxationTime=self.params['smoothing time']) # relax for xx nanoseconds + self.MDSmoothing(self.pdbDict['mmb folded sequence {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds - if self.actionDict['get equil repStructure']: - outputDict['free aptamer results {}'.format(self.i)] = self.runFreeAptamer(self.pdbDict['relaxed sequence {}'.format(self.i)]) + if self.actionDict['get equil repStructure']: # def did smoothing if want an equil structure + outputDict['free aptamer results {}'.format(self.i)] = self.runFreeAptamer(self.pdbDict['relaxed sequence {}'.format(self.i)], implicitSolvent=self.params['implicit solvent']) np.save('opendnaOutput', outputDict) # save outputs - if self.actionDict['do docking'] and (self.peptide is not False): # find docking configurations for the complexed structure + if self.actionDict['do docking'] and (self.peptide is not False): # find docking configuration for the complexed structure + # coarse dock: no smoothing; + # smooth dock: smooth + dock + # full dock: smooth + dock + equil structure + # full binding: smooth + dock + equil structure + sampling dynamics outputDict['dock scores {}'.format(self.i)] = self.dock(self.pdbDict['representative aptamer {}'.format(self.i)], 'peptide.pdb') + # TODO pdbDict['representative aptamer {}] is only defined in runFreeAptamer but not in MDSmoothing. + # TODO: does lightdock also support Amber implicit solvent model? np.save('opendnaOutput', outputDict) # save outputs - printRecord('Running over %d' % self.params['N docked structures'] + ' docked structures') - for self.j in range(self.params['N docked structures']): # loop over docking configurations for a given secondary structure - printRecord('Docked structure #{}'.format(self.j)) + # N docked structures are specified by user: how many docked structures do we want to investigate + print_record('Running over %d' % self.params['N docked structures'] + ' docked structures') + + for self.j in range(self.params['N docked structures']): # loop over docking configurations for a given secondary structure + print_record('Docked structure #{}'.format(self.j)) if self.actionDict['do binding']: # run MD on the complexed structure - outputDict['binding results {} {}'.format(self.i, self.j)] = self.bindingDynamics(self.pdbDict['binding complex {} {}'.format(self.i,int(self.j))]) + outputDict['binding results {} {}'.format(self.i, self.j)] = self.bindingDynamics(self.pdbDict['binding complex {} {}'.format(self.i, int(self.j))], implicitSolvent=self.params['implicit solvent']) + # TODO why need int(self.j)? Why sometimes %d % string, but sometimes {}.format? - np.save('opendnaOutput', outputDict) # save outputs + np.save('opendnaOutput', outputDict) return outputDict # ======================================================= + # ====== supporting functions are followed (part1) ====== # ======================================================= - # ======================================================= - def getSecondaryStructure(self, sequence): """ - get the secondary structure for a given sequence - using seqfold here - identical features are available using nupack, though results are sometimes different + get the secondary structure(s) for a given sequence + using seqfold here - identical features are available in nupack, though results are sometimes different TODO: really?????? :param sequence: - :return: a dot-bracket string and list of paired bases (assuming single-strand DNA aptamer) + :return: """ - printRecord("Get Secondary Structure") + print_record("Getting Secondary Structure(s)") if self.params['secondary structure engine'] == 'seqfold': ssString, pairList = getSeqfoldStructure(sequence, self.params['temperature']) # seqfold guess self.ssAnalysis = [ssString, pairList] + # TODO what are in ssString and pairList? return pairList + elif self.params['secondary structure engine'] == 'NUPACK': nup = interfaces.nupack(sequence, self.params['temperature'], self.params['ionic strength'], self.params['[Mg]']) # initialize nupack - self.ssAnalysis = nup.run() # run nupack analysis of possible secondary structures + self.ssAnalysis = nup.run() # run nupack analysis of possible 2D structures. distances = getSecondaryStructureDistance(self.ssAnalysis['config']) if len(distances) > 1: topReps, topProbs, topDists = do2DAgglomerativeClustering(self.ssAnalysis['config'], self.ssAnalysis['state prob'], distances) topPairLists = [] - nLists = min(len(topReps),self.params['N 2D structures']) # there may be less clusters than we ask for + nLists = min(len(topReps), self.params['N 2D structures']) for i in range(nLists): - if (i == 0) or (np.amin(topDists[i, :i]) > 0.05): # only add a config to the list if it's at least 5% different from a previously accepted config + if (i == 0) or (np.amin(topDists[i, :i]) > 0.05): # only add a config to the list if it's at least 5% different from a previously accepted config topPairLists.append(ssToList(configToString(topReps[i].astype(int)))) return topPairLists - else: # if for some reason there's only a single plausible structure (unlikely) + else: # if, for some reason, there's only a single plausible structure (unlikely) return self.ssAnalysis['pair list'] def foldSequence(self, sequence, pairList): """ - generate a coarsely folded structure for the aptamer - :param sequence: the ssDNA sequence to be folded + generate a coarsely folded 3D structure for the aptamer + :param sequence: the ssDNA aptamer sequence :param pairList: list of binding base pairs :return: """ - # write pair list as forces to the MMB command file - printRecord("Folding Sequence") + # write pair list as fictitious forces to the MMB command file + print_record("Folding Sequence") mmb = interfaces.mmb(sequence, pairList, self.params, self.i) foldFidelity = mmb.run() - printRecord('Initial fold fidelity = %.3f'%foldFidelity) + print_record('Initial fold fidelity = %.3f' % foldFidelity) attempts = 1 - if self.params['fold speed'] != 'quick': # don't rerun if we're quick folding + if self.params['fold speed'] != 'quick': # don't rerun if we're quick folding intervalLength = 5 # initial interval length - while (foldFidelity <= 0.9) and (attempts < 5): # if it didn't fold properly, try again with a longer annealing time - up to XX times + while (foldFidelity <= 0.9) and (attempts < 5): # if it didn't fold properly, try again with a longer annealing time - up to XX times self.params['fold speed'] = 'long' - printRecord("Refolding Sequence") - mmb = interfaces.mmb(sequence, pairList, self.params, self.i, intervalLength) + print_record("Refolding Sequence") + mmb = interfaces.mmb(sequence, pairList, self.params, self.i, intervalLength) # extra intervalLength argument foldFidelity = mmb.run() - printRecord('Subsequent fold fidelity = %.3f' % foldFidelity) + print_record('Subsequent fold fidelity = %.3f' % foldFidelity) attempts += 1 - intervalLength += 5 # on repeated attempts, try harder + intervalLength += 5 # on repeated attempts, try harder + # TODO: what does intervalLength do in nupack??? - self.pdbDict['mmb folded sequence {}'.format(self.i)] = mmb.foldedSequence - os.system('mv commands.run* ' + mmb.fileDump) - printRecord("Folded Sequence") + self.pdbDict['mmb folded sequence {}'.format(self.i)] = mmb.foldedSequence # mmb.foldedSequence is defined in the run() + os.system('mv commands.run* ' + mmb.fileDump) # mmb.fileDump is a directory for intermediate files during running MMB + print_record("Folded Sequence") - def MDSmoothing(self, structure, relaxationTime=0.01): + def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # default relaxation time is 0.01 ns """ - do a short MD run in water to relax the coarse MMB structure - relaxation time in nanoseconds, print time in picoseconds + Run a short MD sampling to relax the coarse MMB structure + Relaxation time in nanoseconds, print time in picoseconds + :param implicitSolvent: + :param structure: + :param relaxationTime: does not seem to be used??? + :return: """ structureName = structure.split('.')[0] - printRecord('Running relaxation') - prepPDB(structure, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) - processedStructure = structureName + '_processed.pdb' - processedStructureTrajectory = processedStructure.split('.')[0] + '_trajectory.dcd' - omm = interfaces.omm(processedStructure, self.params) - self.ns_per_day = omm.doMD() + print_record('Running relaxation (smoothing)') + if implicitSolvent is False: + # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations + prepPDB(structure, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) + processedStructure = structureName + '_processed.pdb' + processedStructureTrajectory = structureName + '_processed_trajectory.dcd' + print('Done preparing files with waterbox. Start openmm.') + + else: # prepare prmtop and crd file using LEap in ambertools + print('Chose implicit solvent.\nRunning LEap to generate .prmtop and .crd...') + os.system('tleap -f leap.in > leap.out') + os.system('tail -1 leap.out') # show last line - printRecord('Pre-relaxation simulation speed %.1f' % self.ns_per_day + ' ns/day') # print speed + omm = interfaces.omm(processedStructure, self.params, implicitSolvent) + self.ns_per_day = omm.doMD() # run MD in OpenMM framework - cleanTrajectory(processedStructure, processedStructureTrajectory) # clean up trajectory for later use + print_record('Pre-relaxation simulation speed %.1f' % self.ns_per_day + 'ns/day') # print out sampling speed + + cleanTrajectory(processedStructure, processedStructureTrajectory) # clean up trajectory for later use. by doing what? self.dcdDict['relaxed sequence {}'.format(self.i)] = 'clean_' + processedStructureTrajectory self.pdbDict['relaxed sequence {}'.format(self.i)] = 'relaxedSequence_{}.pdb'.format(self.i) - extractFrame(processedStructure,processedStructureTrajectory,-1,self.pdbDict['relaxed sequence {}'.format(self.i)]) # final frame - + extractFrame(processedStructure, processedStructureTrajectory, -1, self.pdbDict['relaxed sequence {}'.format(self.i)]) # extract final frame - def runFreeAptamer(self, aptamer): + def runFreeAptamer(self, aptamer, implicitSolvent=False): """ - run molecular dynamics for free aptamer only - do relevant analysis + Run MD sampling for free aptamer and relevant analysis + :param implicitSolvent: :param aptamer: :return: """ structureName = aptamer.split('.')[0] - printRecord('Running free aptamer dynamics') - prepPDB(aptamer, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) # add periodic box and appropriate protons + print_record('Running free aptamer dynamics') + # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations + prepPDB(aptamer, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) processedAptamer = structureName + '_processed.pdb' - processedAptamerTrajectory = processedAptamer.split('.')[0] + '_complete_trajectory.dcd' # this is what autoMD will output + processedAptamerTrajectory = structureName + '_processed_complete_trajectory.dcd' # this is output file of autoMD - self.autoMD(processedAptamer) # do MD - automatically converge to equilibrium sampling + self.autoMD(processedAptamer) # run MD sampling till converged to equilibrium sampling of RC's - printRecord('Free aptamer simulation speed %.1f' % self.ns_per_day + ' ns/day') # print speed + print_record('Free aptamer simulation speed %.1f' % self.ns_per_day + ' ns/day') # print out sampling speed self.checkRuntime() + print("Checked time. Start cleaning") - cleanTrajectory(processedAptamer, processedAptamerTrajectory) + cleanTrajectory(processedAptamer, processedAptamerTrajectory) # clean up trajectory for later use. by doing what? + print("Cleaned traj. Start analyzing.") self.dcdDict['sampled aptamer {}'.format(self.i)] = 'clean_' + processedAptamerTrajectory self.pdbDict['sampled aptamer {}'.format(self.i)] = 'clean_' + processedAptamer - aptamerDict = self.analyzeTrajectory(self.pdbDict['sampled aptamer {}'.format(self.i)],self.dcdDict['sampled aptamer {}'.format(self.i)]) + aptamerDict = self.analyzeTrajectory(self.pdbDict['sampled aptamer {}'.format(self.i)], self.dcdDict['sampled aptamer {}'.format(self.i)]) self.pdbDict['representative aptamer {}'.format(self.i)] = 'repStructure_{}.pdb'.format(self.i) - printRecord('Free aptamer sampling complete') + print_record('Free aptamer sampling complete') return aptamerDict def dock(self, aptamer, peptide): """ - use LightDock to run docking and isolate good structures + Use LightDock to run docking and isolate good complex structures + :param aptamer: + :param peptide: + :return: """ - printRecord('Docking') - - if bool(self.params['peptide backbone constraint constant']): - printRecord('Peptide will be constrained.') - + print_record('Docking') + if bool(self.params['peptide backbone constraint constant']): # it constant != 0, bool=True + print_record('Peptide will be constrained on their dihidral angles') + buildPeptide(self.peptide, customAngles=bool(self.params['peptide backbone constraint constant'])) - ld = interfaces.ld(aptamer, peptide, self.params, self.i) + ld = interfaces.ld(aptamer, peptide, self.params, self.i) # ld is a new class, therefore need to pass in this class's params: self.params ld.run() topScores = ld.topScores for i in range(self.params['N docked structures']): - copyfile('top_%d'%self.i + '/top_%d' % int(i + 1) + '.pdb', 'complex_{}_{}.pdb'.format(self.i, int(i))) - self.pdbDict['binding complex {} {}'.format(self.i, int(i))] = 'complex_{}_{}.pdb'.format(self.i,int(i)) + copyfile('top_%d' % self.i + '/top_%d' % int(i+1) + '.pdb', 'complex_{}_{}.pdb'.format(self.i, int(i))) + # TODO: why int + self.pdbDict['binding complex {} {}'.format(self.i, int(i))] = 'complex_{}_{}.pdb'.format(self.i, int(i)) - printRecord('Docking complete, best scores are {}'.format(topScores)) + print_record('Docking complete, best scores are {}'.format(topScores)) return topScores - def bindingDynamics(self, complex): + def bindingDynamics(self, complex, implicitSolvent=False): """ - run molecular dynamics - do relevant analysis + Run MD sampling for a complex structure and relevant analysis + :param implicitSolvent: :param complex: :return: """ - structureName = complex.split('.')[0] - printRecord('Running Binding Simulation') - prepPDB(complex, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=False, waterBox=True) + # structureName = complex.split('.')[0] + print_record('Running Binding Simulation') + # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations + prepPDB(complex, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) processedComplex = complex.split('.')[0] + '_processed.pdb' - processedComplexTrajectory = processedComplex.split('.')[0] + '_complete_trajectory.dcd' # this is what autoMD will output + processedComplexTrajectory = processedComplex.split('.')[0] + '_complete_trajectory.dcd' # this is output file of autoMD - self.autoMD(processedComplex, binding=True) # do MD - automatically converge to equilibrium sampling + self.autoMD(processedComplex, binding=True) - printRecord('Complex simulation speed %.1f' % self.ns_per_day + ' ns/day') # print speed + print_record('Complex simulation speed %.1f' % self.ns_per_day + ' ns/day') # print out sampling speed self.checkRuntime() cleanTrajectory(processedComplex, processedComplexTrajectory) @@ -395,40 +421,46 @@ def bindingDynamics(self, complex): self.dcdDict['sampled complex {} {}'.format(self.i, self.j)] = 'clean_' + processedComplexTrajectory self.pdbDict['sampled complex {} {}'.format(self.i, self.j)] = 'clean_' + processedComplex - bindingDict = self.analyzeBinding(self.pdbDict['sampled complex {} {}'.format(self.i, self.j)], self.dcdDict['sampled complex {} {}'.format(self.i,self.j)], self.pdbDict['sampled aptamer {}'.format(self.i)], self.dcdDict['sampled aptamer {}'.format(self.i)]) - + bindingDict = self.analyzeBinding(self.pdbDict['sampled complex {} {}'.format(self.i, self.j)], + self.dcdDict['sampled complex {} {}'.format(self.i, self.j)], + self.pdbDict['sampled aptamer {}'.format(self.i)], + self.dcdDict['sampled aptamer {}'.format(self.i)]) # print findings - printRecord('Binding Results: Contact Persistence = {:.2f}, Contact Score = {:.2f}, Conformation Change = {:.2f}'.format(bindingDict['close contact ratio'], bindingDict['contact score'], bindingDict['conformation change'])) - printRecord('Complex sampling complete') + print_record('Binding Results: Contact Persistence = {:.2f}, Contact Score = {:.2f}, Conformation Change = {:.2f}'.format(bindingDict['close contact ratio'], bindingDict['contact score'], bindingDict['conformation change'])) + # TODO: why {:.2f} instead of {.2f}? + print_record('Complex sampling complete') return bindingDict def autoMD(self, structure, binding=False): """ - run MD until either for a set amount of time or until the dynamics 'converge' - optionally, sample after we reach convergence ("equilibration") # not implemented yet + Run MD till either for a set amount of time or till the dynamics 'converge' + Optionally, sample after we reach convergence ("equilibrium") -- not implemented yet (?) :param structure: + :param binding: :return: """ - if binding: + if binding: # whether it's complex or free aptamer maxIter = self.params['max complex sampling iterations'] else: - maxIter = self.params['max aptamer sampling iterations'] # some maximum number of allowable iterations + maxIter = self.params['max aptamer sampling iterations'] cutoff = self.params['autoMD convergence cutoff'] structureName = structure.split('.')[0] - if self.params['auto sampling'] == False: # just run MD once + if self.params['auto sampling'] is False: # just run MD for the given sampling time self.analyteUnbound = False omm = interfaces.omm(structure, self.params) - self.ns_per_day = omm.doMD() + self.ns_per_day = omm.doMD() # run MD in OpenMM framework + # print('Generated:', structureName + '_trajectory.dcd') os.replace(structureName + '_trajectory.dcd', structureName + "_complete_trajectory.dcd") + # print('Replaced ^ with:', structureName + '_complete_trajectory.dcd') - elif self.params['auto sampling'] == True: # run until we detect equilibration + elif self.params['auto sampling'] is True: # run MD till convergence (equilibrium) converged = False iter = 0 self.analyteUnbound = False - while (converged == False) and (iter < maxIter): + while (converged is False) and (iter < maxIter): iter += 1 omm = interfaces.omm(structure, self.params) self.ns_per_day = omm.doMD() @@ -437,28 +469,30 @@ def autoMD(self, structure, binding=False): appendTrajectory(structure, structureName + '_trajectory-1.dcd', structureName + '_trajectory.dcd') os.replace('combinedTraj.dcd', structureName + '_trajectory-1.dcd') else: - os.replace(structureName + '_trajectory.dcd', structureName + '_trajectory-1.dcd') + os.replace(structureName + '_trajectory.dcd', structureName + '_trajectory-1.dcd') # in case we need to combine two trajectories combinedSlope = checkTrajPCASlope(structure, structureName + '_trajectory-1.dcd', self.params['print step']) - if binding: # if this is a binding simulation, also check to see if the analyte has come unbound from the analyte, and if so, cutoff the simulation + # TODO what is the slope and what it for? + if binding: self.analyteUnbound = checkMidTrajectoryBinding(structure, structureName + '_trajectory-1.dcd', self.peptide, self.sequence, self.params, cutoffTime=1) if self.analyteUnbound: - printRecord('Analyte came unbound!') + print_record('Analyte came unbound!') - if (combinedSlope < cutoff) or (self.analyteUnbound == True): # the average magnitude of sloped should be below some cutoff` + if (combinedSlope < cutoff) or (self.analyteUnbound is True): converged = True - os.replace(structureName + '_trajectory-1.dcd', structureName + '_complete_trajectory.dcd') # we'll consider the full trajectory as 'sampling' + os.replace(structureName + '_trajectory-1.dcd', structureName + '_complete_trajectory.dcd') def analyzeTrajectory(self, structure, trajectory): """ - analyze trajectory for aptamer fold + analyte binding information + Analyze trajectory for aptamer fold :param trajectory: :return: """ u = mda.Universe(structure, trajectory) - wcTraj = getWCDistTraj(u) # watson-crick base pairing distances (H-bonding) s + # extract distance info through the trajectory + wcTraj = getWCDistTraj(u) # watson-crick base pairing distances (H-bonding) baseDistTraj = getBaseBaseDistTraj(u) # FAST, base-base center-of-geometry distances nucleicAnglesTraj = getNucDATraj(u) # FAST, new, omits 'chi' angle between ribose and base @@ -469,15 +503,13 @@ def analyzeTrajectory(self, structure, trajectory): print('Actual 2D structure :' + configToString(secondaryStructure)) # 3D structure analysis - mixedTrajectory = np.concatenate( - (baseDistTraj.reshape(len(baseDistTraj), int(baseDistTraj.shape[-2] * baseDistTraj.shape[-1])), nucleicAnglesTraj.reshape(len(nucleicAnglesTraj), int(nucleicAnglesTraj.shape[-2] * nucleicAnglesTraj.shape[-1]))), - axis=1) # mix up all our info + mixedTrajectory = np.concatenate((baseDistTraj.reshape(len(baseDistTraj), int(baseDistTraj.shape[-2] * baseDistTraj.shape[-1])), nucleicAnglesTraj.reshape(len(nucleicAnglesTraj), int(nucleicAnglesTraj.shape[-2] * nucleicAnglesTraj.shape[-1]))), axis=1) # mix up all our info representativeIndex, pcTrajectory, eigenvalues = isolateRepresentativeStructure(mixedTrajectory) - # save this structure as a separate file - extractFrame(structure, trajectory, representativeIndex, 'repStructure_%d'%self.i + '.pdb') + # save this structure a a separate file + extractFrame(structure, trajectory, representativeIndex, 'repStructure_%d' % self.i + '.pdb') - # we also need a function which processes the energies spat out by the trajectory logs + # we also need function which processes the energies spat out by the trajectory logs analysisDict = {} # compile our results analysisDict['2D structure'] = secondaryStructure analysisDict['RC trajectories'] = pcTrajectory @@ -485,18 +517,62 @@ def analyzeTrajectory(self, structure, trajectory): return analysisDict - def analyzeBinding(self, bindStructure, bindTrajectory, freeStructure, freeTrajectory): + def analyzeBinding(self, bindStructure, bindTrajectory, freeStrcuture, freeTrajectory): """ - analyze trajectory for aptamer fold + analyte binding information - :param trajectory: + Analyze trajectory for aptamer fold + analyte binding information + :param bindStructure: + :param bindTrajectory: + :param freeStrcuture: + :param freeTrajectory: :return: """ bindu = mda.Universe(bindStructure, bindTrajectory) - freeu = mda.Universe(freeStructure, freeTrajectory) + freeu = mda.Universe(freeStrcuture, freeTrajectory) bindingDict = bindingAnalysis(bindu, freeu, self.peptide, self.sequence) # look for contacts between analyte and aptamer if self.analyteUnbound: bindingDict['analyte came unbound'] = True else: - bindingDict['analyte came unbound'] = False + bindingDict['analyte came Unbound'] = False return bindingDict + + # ======================================================= + # ====== supporting functions are followed (part2) ====== + # ======================================================= + + def checkRuntime(self): + """ + Estimate the maximum runtime for this code, given a ns/day calculation from existing work done + :return: + """ + projectedMaxRuntime = self.computeRuntime() + buffer = 0.8 # ideally would like a buffer of 20% of the walltime + doReduction = 0 + # if the code is going to take too long, shorten the sampling time until it fits + while projectedMaxRuntime > (buffer * self.params['max walltime']): # max walltime is in hours + doReduction = 1 + self.params['sampling time'] *= 0.95 + projectedMaxRuntime = self.computeRuntime() + + if doReduction == 1: + if self.params['sampling time'] < 0.1: + print_record('Sampling time reduced to 100 ps - this run is too expensive, and will now terminate') + self.terminateRun() + else: + print_record('Sampling time chunk reduced to {} ns'.format(self.params['sampling time'])) + + def computeRuntime(self): + dt = self.params['sampling time'] # ns in MD sampling after getting (smoothed) 3D structure + ssStructures = self.params['N 2D structures'] + dockingStructures = self.params['N docked structures'] + aptamerSteps = self.params['max aptamer sampling iterations'] + complexSteps = self.params['max complex sampling iterations'] + maxNS = dt * ( + ssStructures * aptamerSteps + ssStructures * dockingStructures * complexSteps) # maximum possible sampling time in nanoseconds + projectedMaxRuntime = maxNS / self.ns_per_day * 24 # how many hours needed to complete our maximum sampling time + + return projectedMaxRuntime + + def terminateRun(self): + """ for some reason, the run needs to end """ + sys.exit() From 0fff88f04c06edee83dfbec91e09f30640abbd3a Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Fri, 8 Oct 2021 21:08:43 -0400 Subject: [PATCH 002/126] implicit solvent - v2 - fix bugs (1) Skipped pdb4amber for now - otherwise there's disagreement in atom numbers between topology (pdb) and traj (dcd) files in MDAnalysis (2) small errors: eg implicit solvent model = HCT (not 'HCT') --- interfaces.py | 32 ++++++++++++++------------ leap_template.in | 6 +++++ main.py | 15 +++++++----- opendna.py | 59 ++++++++++++++++++++++++++++++++++-------------- 4 files changed, 75 insertions(+), 37 deletions(-) create mode 100644 leap_template.in diff --git a/interfaces.py b/interfaces.py index 024c6cf..d22371a 100644 --- a/interfaces.py +++ b/interfaces.py @@ -217,12 +217,14 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): """ pass on the pre-set and user-defined params to openmm engine """ - self.pdb = PDBFile(structure) - self.structureName = structure.split('.')[0] - self.waterModel = params['water model'] # in the implicit solvent case, this will be ignored - self.forcefield = ForceField('amber14-all.xml', 'amber14/' + self.waterModel + '.xml') + self.structureName = structure.split('.')[0] # e.g., structure: relaxedSequence_0_amb_processed.pdb self.peptide = params['peptide'] + if implicitSolvent is False: + self.pdb = PDBFile(structure) + self.waterModel = params['water model'] + self.forcefield = ForceField('amber14-all.xml', 'amber14/' + self.waterModel + '.xml') + # System configuration self.nonbondedMethod = params['nonbonded method'] self.nonbondedCutoff = params['nonbonded cutoff'] * unit.nanometer @@ -261,26 +263,28 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): self.dcdReporter = DCDReporter(self.structureName + '_trajectory.dcd', self.reportSteps) # self.pdbReporter = PDBReporter(self.structureName + '_trajectory.pdb', self.reportSteps) # huge files self.dataReporter = StateDataReporter('log.txt', self.reportSteps, totalSteps=self.steps, step=True, speed=True, progress=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, separator='\t') - self.checkpointReporter = CheckpointReporter(structure.split('.')[0] + '_state.chk', 10000) + self.checkpointReporter = CheckpointReporter(self.structureName + '_state.chk', 10000) # Prepare the simulation if implicitSolvent is False: # print_record('Building system...') # waste of space self.topology = self.pdb.topology self.positions = self.pdb.positions - # self.system = self.forcefield.createSystem(self.topology, nonbondedMethod=self.nonbondedMethod, nonbondedCutoff=self.nonbondedCutoff, constraints=self.constraints, rigidWater=self.rigidWater, ewaldErrorTolerance=self.ewaldErrorTolerance, hydrogenMass=self.hydrogenMass) self.system = self.forcefield.createSystem(self.topology, nonbondedMethod=self.nonbondedMethod, nonbondedCutoff=self.nonbondedCutoff, constraints=self.constraints, rigidWater=self.rigidWater, ewaldErrorTolerance=self.ewaldErrorTolerance, hydrogenMass=self.hydrogenMass) for atom in self.topology.atoms(): if atom.residue.name == 'Y' or atom.residue.name == 'TYR': print_record("The first amino acid of the peptide (TYR) belongs to chain ID = " + str(atom.residue.chain.index)) # TODO why looking for the TYR? covid peptide residue? + else: # create a system using prmtop file - self.prmtop = AmberPrmtopFile('6j2w_amb.top') # change this file name - self.inpcrd = AmberInpcrdFile('6j2w_amb.crd') # change this file name + self.solventModel = params['implicit solvent model'] + print('\nCreating a simulation system under implicit solvent model of {}'.format(self.solventModel)) + self.prmtop = AmberPrmtopFile(self.structureName + '.top') # e.g. foldedSequence_amb_processed.top or relaxedSequence_0_amb_processed.top + self.inpcrd = AmberInpcrdFile(self.structureName + '.crd') self.topology = self.prmtop.topology self.positions = self.inpcrd.positions - self.system = self.prmtop.createSystem(implicitSolvent=HCT, implicitSolventSaltConc=0.0 * (unit.moles / unit.liter), nonbondedCutoff=1 * unit.nanometer, constraints=HBonds) + self.system = self.prmtop.createSystem(implicitSolvent=self.solventModel, implicitSolventSaltConc=0.0 * (unit.moles / unit.liter), nonbondedCutoff=1 * unit.nanometer, constraints=HBonds) # self.simulation.context.setPositions(inpcrd.positions) print('Initial positions set.') @@ -359,7 +363,7 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): # done with constraint self.integrator = LangevinMiddleIntegrator(self.temperature, self.friction, self.dt) # another object - self.integrator.setConstraintTolerance(self.constraintTolerance) + self.integrator.setConstraintTolerance(self.constraintTolerance) # What is this tolerance for? For constraint? if params['platform'] == 'CUDA': self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform, self.platformProperties) elif params['platform'] == 'CPU': @@ -368,8 +372,8 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): print_record("Positions set.\n") - def doMD(self): - if not os.path.exists(self.structureName.split('.')[0] + '_state.chk'): + def doMD(self): # no need to be aware of the implicitSolvent + if not os.path.exists(self.structureName + '_state.chk'): # Minimize and Equilibrate print_record('Performing energy minimization...') if self.quickSim: # if want to do it fast, loosen the tolerances @@ -380,7 +384,7 @@ def doMD(self): self.simulation.context.setVelocitiesToTemperature(self.temperature) self.simulation.step(self.equilibrationSteps) else: # no checkpoint file - self.simulation.loadCheckpoint(self.structureName.split('.')[0] + '_state.chk') + self.simulation.loadCheckpoint(self.structureName + '_state.chk') # Simulation print_record('Simulating...') @@ -392,7 +396,7 @@ def doMD(self): with Timer() as md_time: self.simulation.step(self.steps) # run the dynamics - self.simulation.saveCheckpoint(self.structureName.split('.')[0] + '_state.chk') + self.simulation.saveCheckpoint(self.structureName + '_state.chk') self.ns_per_day = (self.steps * self.dt) / (md_time.interval * unit.seconds) / (unit.nanoseconds / unit.day) diff --git a/leap_template.in b/leap_template.in new file mode 100644 index 0000000..c5b217f --- /dev/null +++ b/leap_template.in @@ -0,0 +1,6 @@ +# source leaprc.protein.ff14SB +source leaprc.DNA.OL15 # or leaprc.DNA.bsc1 +# source leaprc.RNA.OL3 +myPDB = loadPdb "myDNASEQ_amb_processed.pdb" +saveAmberParm myPDB myDNASEQ_amb_processed.top myDNASEQ_amb_processed.crd +quit \ No newline at end of file diff --git a/main.py b/main.py index c4c5b79..400f370 100644 --- a/main.py +++ b/main.py @@ -42,9 +42,14 @@ 'full binding': 'full docking' + binding ''' -params['mode'] = 'full docking' # 'full binding' # 'full docking' #'smooth dock' #'coarse dock' #'free aptamer' # '3d smooth' # 'full binding' # specify what to do +params['mode'] = 'full binding' # 'full binding' # 'full docking' #'smooth dock' #'coarse dock' #'free aptamer' # '3d smooth' # 'full binding' # specify what to do params['test mode'] = True params['explicit run enumeration'] = False +params['implicit solvent'] = True # implicit solvent or explicit solvent +if params['implicit solvent']: + params['implicit solvent model'] = HCT # only meaningful if implicit solvent is True + params['leap template'] = 'leap_template.in' + # TODO add more options to params: implicitSolventSaltConc, soluteDielectric, solventDielectric, implicitSolventKappa # Pipeline parameters params['secondary structure engine'] = 'NUPACK' # 'NUPACK' or 'seqfold' - NUPACK has many more features and is the only package set up for probability analysis @@ -83,13 +88,11 @@ params['ionic strength'] = 0.163 # Molar - sodium concentration - used to predict secondary structure and add ions # to simulation box, must be 1100 M > [Na] > 50 for nupack to run # TODO: how about adding other ions? Expand the FF as well? -params['[Mg]'] = 0.05 # Molar - magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT -# add Mg to MD simulations +params['[Mg]'] = 0.05 # Molar - magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT add Mg to MD simulations params['pH'] = 7.4 # simulation will automatically protonate the peptide up to this pH. Used in OpenMM for waterBox # OpenMM params params['force field'] = 'AMBER' # this does nothing. The force field is specified in __init__ of interfaces.py -params['implicit solvent'] = True # implicit solvent or explicit solvent params['water model'] = 'tip3p' # 'tip3p' (runs on Amber 14), other explicit models are also easy to add params['box offset'] = 1.0 # nanometers params['barostat interval'] = 25 # NOT USED. @@ -99,7 +102,7 @@ params['ewald error tolerance'] = 5e-4 params['constraints'] = HBonds params['rigid water'] = True -params['constraint tolerance'] = 1e-6 +params['constraint tolerance'] = 1e-6 # What is this tolerance for? For constraint? params['hydrogen mass'] = 1.5 # in a.m.u. - we can increase the sampling time if we use heavier hydrogen params['peptide backbone constraint constant'] = 0 # 10000 # constraint on the peptide's dihedral angles. force constant k. @@ -120,7 +123,7 @@ params['lgd top path'] = 'ld_scripts/lgd_top.py' elif params['device'] == 'cluster': - params['workdir'] = '/home/taoliu/scratch/opendnaruns' # specify your working directory here. No / at the end + params['workdir'] = '/home/taoliu/scratch/implicitSolvent/forOpenDNA/runs' # specify your working directory here. No / at the end params['mmb dir'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64' params['mmb'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64/MMB.2_14.Linux64' # need to tell OS where to find the library files. All MMB files are in the same direcotory. diff --git a/opendna.py b/opendna.py index 560453a..4a38cbd 100644 --- a/opendna.py +++ b/opendna.py @@ -17,9 +17,10 @@ ''' To-do: 1. if we were to pick up from chk, skip the prerequisite steps -2. Implicit solvent +2. Implicit solvent -- add more options to the implicit solvent branch: let user specify more detail of this mode -- works on GPU? + -- Other than: MDSmoothing, autoMD, omm class: need to specify implicit solvent in other methods? e.g., analyzeTrajectory ''' @@ -146,6 +147,8 @@ def setup(self): os.mkdir(self.workDir) os.mkdir(self.workDir + '/outfiles') + copyfile(self.params['leap template'], self.workDir + '/leap_template.in') + # copy structure files copyfile(self.params['analyte pdb'], self.workDir + '/analyte.pdb') @@ -305,7 +308,7 @@ def foldSequence(self, sequence, pairList): intervalLength += 5 # on repeated attempts, try harder # TODO: what does intervalLength do in nupack??? - self.pdbDict['mmb folded sequence {}'.format(self.i)] = mmb.foldedSequence # mmb.foldedSequence is defined in the run() + self.pdbDict['mmb folded sequence {}'.format(self.i)] = mmb.foldedSequence # mmb.foldedSequence = foldedSequence_{}.pdb: defined in the mmb.run() os.system('mv commands.run* ' + mmb.fileDump) # mmb.fileDump is a directory for intermediate files during running MMB print_record("Folded Sequence") @@ -313,9 +316,9 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # """ Run a short MD sampling to relax the coarse MMB structure Relaxation time in nanoseconds, print time in picoseconds - :param implicitSolvent: :param structure: :param relaxationTime: does not seem to be used??? + :param implicitSolvent: :return: """ structureName = structure.split('.')[0] @@ -323,23 +326,34 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # if implicitSolvent is False: # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations prepPDB(structure, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) - processedStructure = structureName + '_processed.pdb' - processedStructureTrajectory = structureName + '_processed_trajectory.dcd' + print('Done preparing files with waterbox. Start openmm.') else: # prepare prmtop and crd file using LEap in ambertools - print('Chose implicit solvent.\nRunning LEap to generate .prmtop and .crd...') + print('Implicit solvent: running LEap to generate .prmtop and .crd for folded aptamer...') + #os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) + copyfile(structure, structureName + '_amb_processed.pdb') # For now, skip pdb4amber, which caused disagreement of atom numbers between pdb and traj files in MDAanlysis + copyfile('./leap_template.in', 'leap.in') + replaceText('leap.in', 'myDNASEQ', structureName) os.system('tleap -f leap.in > leap.out') os.system('tail -1 leap.out') # show last line + structureName += '_amb' # after pdb4amber and saveAmberParm, the file name became structureName_amb_processed.pdb/top/crd - omm = interfaces.omm(processedStructure, self.params, implicitSolvent) + processedStructure = structureName + '_processed.pdb' + processedStructureTrajectory = structureName + '_processed_trajectory.dcd' + omm = interfaces.omm(structure=processedStructure, params=self.params, implicitSolvent=implicitSolvent) self.ns_per_day = omm.doMD() # run MD in OpenMM framework print_record('Pre-relaxation simulation speed %.1f' % self.ns_per_day + 'ns/day') # print out sampling speed - cleanTrajectory(processedStructure, processedStructureTrajectory) # clean up trajectory for later use. by doing what? + if implicitSolvent is False: + cleanTrajectory(processedStructure, processedStructureTrajectory) # remove water and salt from trajectory + else: # no water or salt to remove + copyfile(processedStructure, 'clean_' + processedStructure) # TODO no cleaning for now + copyfile(processedStructureTrajectory, 'clean_' + processedStructureTrajectory) # TODO no cleaning for now + self.dcdDict['relaxed sequence {}'.format(self.i)] = 'clean_' + processedStructureTrajectory - self.pdbDict['relaxed sequence {}'.format(self.i)] = 'relaxedSequence_{}.pdb'.format(self.i) + self.pdbDict['relaxed sequence {}'.format(self.i)] = 'relaxedSequence_{}.pdb'.format(self.i) # specify the file name for final frame, ie, relaxed sequence extractFrame(processedStructure, processedStructureTrajectory, -1, self.pdbDict['relaxed sequence {}'.format(self.i)]) # extract final frame def runFreeAptamer(self, aptamer, implicitSolvent=False): @@ -349,14 +363,25 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): :param aptamer: :return: """ - structureName = aptamer.split('.')[0] + structureName = aptamer.split('.')[0] # e.g., aptamer: "relaxedSequence_0.pdb" print_record('Running free aptamer dynamics') - # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations - prepPDB(aptamer, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) + if implicitSolvent is False: + # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations + prepPDB(aptamer, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) + else: # prepare prmtop and crd file using LEap in ambertools + print('Implicit solvent: running LEap to generate .prmtop and .crd for relaxed aptamer...') + # os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) + copyfile(structure, structureName + '_amb_processed.pdb') # For now, skip pdb4amber, which caused disagreement of atom numbers between pdb and traj files in MDAanlysis + copyfile('./leap_template.in', 'leap.in') + replaceText('leap.in', 'myDNASEQ', structureName) + os.system('tleap -f leap.in > leap.out') + os.system('tail -1 leap.out') # show last line + structureName += '_amb' # after pdb4amber and saveAmberParm, the file name became structureName_amb_processed.pdb/top/crd + processedAptamer = structureName + '_processed.pdb' processedAptamerTrajectory = structureName + '_processed_complete_trajectory.dcd' # this is output file of autoMD - self.autoMD(processedAptamer) # run MD sampling till converged to equilibrium sampling of RC's + self.autoMD(structure=processedAptamer, binding=False, implicitSolvent=implicitSolvent) # run MD sampling till converged to equilibrium sampling of RC's print_record('Free aptamer simulation speed %.1f' % self.ns_per_day + ' ns/day') # print out sampling speed self.checkRuntime() @@ -432,7 +457,7 @@ def bindingDynamics(self, complex, implicitSolvent=False): return bindingDict - def autoMD(self, structure, binding=False): + def autoMD(self, structure, binding=False, implicitSolvent=False): """ Run MD till either for a set amount of time or till the dynamics 'converge' Optionally, sample after we reach convergence ("equilibrium") -- not implemented yet (?) @@ -446,10 +471,10 @@ def autoMD(self, structure, binding=False): maxIter = self.params['max aptamer sampling iterations'] cutoff = self.params['autoMD convergence cutoff'] - structureName = structure.split('.')[0] + structureName = structure.split('.')[0] # e.g., structure: relaxedSequence_0_amb_processed.pdb if self.params['auto sampling'] is False: # just run MD for the given sampling time self.analyteUnbound = False - omm = interfaces.omm(structure, self.params) + omm = interfaces.omm(structure=structure, params=self.params, implicitSolvent=implicitSolvent) self.ns_per_day = omm.doMD() # run MD in OpenMM framework # print('Generated:', structureName + '_trajectory.dcd') os.replace(structureName + '_trajectory.dcd', structureName + "_complete_trajectory.dcd") @@ -462,7 +487,7 @@ def autoMD(self, structure, binding=False): while (converged is False) and (iter < maxIter): iter += 1 - omm = interfaces.omm(structure, self.params) + omm = interfaces.omm(structure=structure, params=self.params, implicitSolvent=implicitSolvent) self.ns_per_day = omm.doMD() if iter > 1: # if we have multiple trajectory segments, combine them From 7ea333b1563556f9dbb673e3e7a794d9bc95cfdd Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Fri, 8 Oct 2021 21:12:29 -0400 Subject: [PATCH 003/126] implicit solvent - v2 - ambertools Make ambertools work compatibly with others, particularly numpy. Lots of try-and-check. The order of those commands should (probably matter). --- EXAMPLE_SUB.sh | 34 ++++++++++++++++++++++++++-------- 1 file changed, 26 insertions(+), 8 deletions(-) diff --git a/EXAMPLE_SUB.sh b/EXAMPLE_SUB.sh index 678f3cd..e3c93da 100644 --- a/EXAMPLE_SUB.sh +++ b/EXAMPLE_SUB.sh @@ -7,25 +7,43 @@ #SBATCH --mail-user=YOUR EMAIL #SBATCH --mail-type=END -export LD_LIBRARY_PATH= # put your MMB path here +# put your MMB path here. Don't use ~ +export LD_LIBRARY_PATH="/home/taoliu/projects/def-simine/programs/MMB/Installer.2_14.Linux64" module load python/3.7 -module load StdEnv/2020 -module load gcc/9.3.0 -module load openmpi/4.0.3 -module load cuda/11.0 +#module load StdEnv/2020 +#module load gcc/9.3.0 +#module load openmpi/4.0.3 +#module load cuda/11.0 + +# To load AmberTools21 (from https://docs.computecanada.ca/wiki/AMBER) +# to use tleap to generate .prmtop file +#module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 ambertools/21 +#source $EBROOTAMBERTOOLS/amber.sh +# Or load AmberTools20 (GPU version) +module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 amber/20.9-20.15 + module load python openmm -virtualenv --no-download $SLURM_TMPDIR/env +virtualenv --no-download $SLURM_TMPDIR/env # need to load a Python module before running virtualenv source $SLURM_TMPDIR/env/bin/activate pip install --no-index --upgrade pip pip install --no-index MDAnalysis pip install --no-index lightdock pip install --no-index -r requirements.txt -pip install numpy==1.20.2 + +#pip install numpy==1.20.2 +#pip install --no-index numpy==1.20.2 # why didn't Michael use --no-index here? +#pip install /cvmfs/soft.computecanada.ca/custom/python/wheelhouse/gentoo/generic/numpy-1.20.2+computecanada-cp37-cp37m-linux_x86_64.whl + +#ambertools21 and ambertools20 seems to contain numpy already: numpy-1.21.2 +pip install --upgrade numpy +# Without this upgrade, numpy tends to give error for some packages such as mdtraj on beluga (2021-10-08) + pip install ~/projects/def-simine/programs/opendnaWheels/seqfold-0.7.7-py3-none-any.whl pip install ~/projects/def-simine/programs/opendnaWheels/PeptideBuilder-1.1.0-py3-none-any.whl pip install ~/projects/def-simine/programs/opendnaWheels/nupack-4.0.0.23-cp37-cp37m-linux_x86_64.whl python -c "import simtk.openmm" -python ./main.py --run_num=0 --sequence='AACGCTTTTTGCGTT' --peptide='YQTQTNSPRRAR' --walltime=4 +python ./main.py --run_num=0 --sequence='CCCGGGCCCGGG' --peptide='YRRYRRYRRY' --walltime=4 +# python ./main.py --run_num=0 --sequence='AACGCTTTTTGCGTT' --peptide='YQTQTNSPRRAR' --walltime=4 From 9ca7e3aed226394dd1d24beb877e53949a8c1aba Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 12 Oct 2021 23:41:04 -0400 Subject: [PATCH 004/126] implicit solvent - v2 - minor change Bypass the cleanTraj function when using implicit solvent. Need to confirm if this is ideal: even without water and ions, is there still something worth cleaning? --- opendna.py | 17 +++++++++++------ 1 file changed, 11 insertions(+), 6 deletions(-) diff --git a/opendna.py b/opendna.py index 4a38cbd..2d75f7c 100644 --- a/opendna.py +++ b/opendna.py @@ -143,7 +143,7 @@ def setup(self): if self.params['run num'] == 0: # auto-increment the max run_num folder self.makeNewWorkingDirectory() else: # create a working directory defined by the user - self.workDir = self.params['workdir'] + '/run%d' % self.params['run_num'] + self.workDir = self.params['workdir'] + '/run%d' % self.params['run num'] os.mkdir(self.workDir) os.mkdir(self.workDir + '/outfiles') @@ -332,7 +332,7 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # else: # prepare prmtop and crd file using LEap in ambertools print('Implicit solvent: running LEap to generate .prmtop and .crd for folded aptamer...') #os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) - copyfile(structure, structureName + '_amb_processed.pdb') # For now, skip pdb4amber, which caused disagreement of atom numbers between pdb and traj files in MDAanlysis + copyfile(structure, structureName + '_amb_processed.pdb') copyfile('./leap_template.in', 'leap.in') replaceText('leap.in', 'myDNASEQ', structureName) os.system('tleap -f leap.in > leap.out') @@ -370,8 +370,7 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): prepPDB(aptamer, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) else: # prepare prmtop and crd file using LEap in ambertools print('Implicit solvent: running LEap to generate .prmtop and .crd for relaxed aptamer...') - # os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) - copyfile(structure, structureName + '_amb_processed.pdb') # For now, skip pdb4amber, which caused disagreement of atom numbers between pdb and traj files in MDAanlysis + os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) copyfile('./leap_template.in', 'leap.in') replaceText('leap.in', 'myDNASEQ', structureName) os.system('tleap -f leap.in > leap.out') @@ -387,8 +386,14 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): self.checkRuntime() print("Checked time. Start cleaning") - cleanTrajectory(processedAptamer, processedAptamerTrajectory) # clean up trajectory for later use. by doing what? - print("Cleaned traj. Start analyzing.") + if implicitSolvent is False: + cleanTrajectory(processedAptamer, processedAptamerTrajectory) # clean up trajectory for later use. by doing what? + print("Cleaned traj. Start analyzing.") + else: # no water or salt to remove + copyfile(processedAptamer, 'clean_' + processedAptamer) # TODO no cleaning for now + copyfile(processedAptamerTrajectory, 'clean_' + processedAptamerTrajectory) # TODO no cleaning for now + print("Copied traj. Start analyzing.") + self.dcdDict['sampled aptamer {}'.format(self.i)] = 'clean_' + processedAptamerTrajectory self.pdbDict['sampled aptamer {}'.format(self.i)] = 'clean_' + processedAptamer aptamerDict = self.analyzeTrajectory(self.pdbDict['sampled aptamer {}'.format(self.i)], self.dcdDict['sampled aptamer {}'.format(self.i)]) From c647673a485cc49a27fcf2a3f2a8d00f3477cea2 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 13 Oct 2021 18:04:44 -0400 Subject: [PATCH 005/126] impSolv-v3: HCT --> OBC1, skip MMB 1. Bypass the "particle coordinate is nan" issue by changing implicit solvent model from HCT to OBC1. Need to find out the detail. 2. Add a feature to skip 'do 2d analysis' and 'MMB', instead, start with a folded structure. 3. A few remaining issues: "extractFrame" of MD smoothing gave error of no unit cell dimension; cleanTraj and analyzeTraj: MDAnalysis seems confused by the pdb file (generated by MMB and processed in implicit solvent) --- main.py | 29 +++++++++------- opendna.py | 99 +++++++++++++++++++++++++++++++++++++++--------------- 2 files changed, 88 insertions(+), 40 deletions(-) diff --git a/main.py b/main.py index 400f370..bd13ee6 100644 --- a/main.py +++ b/main.py @@ -12,7 +12,7 @@ params = {} -params['device'] = 'cluster' # 'local' or 'cluster' +params['device'] = 'local' # 'local' or 'cluster' params['platform'] = 'CPU' # 'CUDA' or 'CPU' params['platform precision'] = 'single' # 'single' or 'double'. Only relevant on 'CUDA' platform @@ -26,8 +26,8 @@ # or give up if this isn't enough time to complete even a minimum run. elif params['device'] == 'local': params['run num'] = 0 # manual setting, for 0, do a fresh run, for != 0, pickup on a previous run - params['sequence'] = 'CCCGGGCCCGGG' # manually set sequence # ATP aptamer - params['peptide'] = 'YRRYRRYRRY' # 'YQTQTNSPRRAR' # manually set peptide # if no peptide, use ``False`` + params['sequence'] = 'AACGCTTTTTGCGTT' # 'CCCGGGCCCGGG' # manually set sequence # ATP aptamer + params['peptide'] = 'YQTQTNSPRRAR' # 'YRRYRRYRRY' # 'YQTQTNSPRRAR' # manually set peptide # if no peptide, use ``False`` params['max walltime'] = 3 * 24 # maximum walltime in hours ''' @@ -42,12 +42,17 @@ 'full binding': 'full docking' + binding ''' -params['mode'] = 'full binding' # 'full binding' # 'full docking' #'smooth dock' #'coarse dock' #'free aptamer' # '3d smooth' # 'full binding' # specify what to do +params['skip MMB'] = True # if True, it will skip '2d analysis' and 'do MMB' +if params['skip MMB'] is True: + params['folded initial structure'] = 'foldedSequence_0.pdb' # if skipping MMB, must provide a folded structure +# if there are >1 folded structures or 2nd structures? + +params['mode'] = 'free aptamer' # 'full binding' # 'full docking' #'smooth dock' #'coarse dock' #'free aptamer' # '3d smooth' # 'full binding' # specify what to do params['test mode'] = True params['explicit run enumeration'] = False params['implicit solvent'] = True # implicit solvent or explicit solvent if params['implicit solvent']: - params['implicit solvent model'] = HCT # only meaningful if implicit solvent is True + params['implicit solvent model'] = OBC1 # only meaningful if implicit solvent is True params['leap template'] = 'leap_template.in' # TODO add more options to params: implicitSolventSaltConc, soluteDielectric, solventDielectric, implicitSolventKappa @@ -56,7 +61,7 @@ params['equilibration time'] = 0.01 # initial equilibration time in nanoseconds params['sampling time'] = 1 # sampling time in nanoseconds - in auto-sampling, this is the segment-length for each segment params['smoothing time'] = 1 # ns. MD relax after getting the initial 3D structure from user or MMB before sampling -params['auto sampling'] = True # 'True': run sampling till RC's equilibrate; 'False': just run sampling for 'sampling time' +params['auto sampling'] = False # 'True': run sampling till RC's equilibrate; 'False': just run sampling for 'sampling time' params['time step'] = 2.0 # MD time step in fs params['print step'] = 10 # MD printout step in ps. ns > ps > fs params['max aptamer sampling iterations'] = 20 # number of allowable iterations before giving on auto-sampling - total max simulation length = this * sampling time @@ -69,9 +74,9 @@ if params['test mode']: # shortcut for debugging params['equilibration time'] = 0.001 - params['sampling time'] = 0.001 - params['smoothing time'] = 0.001 - params['auto sampling'] = True + params['sampling time'] = 0.0001 + params['smoothing time'] = 0.0001 + params['auto sampling'] = False params['time step'] = 2.0 params['print step'] = 0.1 params['max aptamer sampling iterations'] = 2 @@ -108,9 +113,9 @@ # Path if params['device'] == 'local': - params['workdir'] = '/Users/taoliu/Desktop/opendnaruns' - params['mmb dir'] = '/Users/taoliu/Desktop/software/Installer.2_14.Linux64' - params['mmb'] = '/Users/taoliu/Desktop/software/Installer.2_14.Linux64/MMB.2_14.Linux64' + params['workdir'] = '/Users/taoliu/PycharmProjects/myOpenDNA/forCluster/ImSolv/skipMMBLocal/runs' + params['mmb dir'] = '/Users/taoliu/Desktop/software/Installer.3_0.OSX/lib' + params['mmb'] = '/Users/taoliu/Desktop/software/Installer.3_0.OSX/bin/MMB' # lightdock python scripts: they will be copied to 'ld_scripts' in workdir # therefore all addresses are relative to the workdir diff --git a/opendna.py b/opendna.py index 2d75f7c..6c584b4 100644 --- a/opendna.py +++ b/opendna.py @@ -18,10 +18,13 @@ To-do: 1. if we were to pick up from chk, skip the prerequisite steps 2. Implicit solvent - -- add more options to the implicit solvent branch: let user specify more detail of this mode - -- works on GPU? + -- add more options to the implicit solvent branch: let user specify more detail of this mode -- Other than: MDSmoothing, autoMD, omm class: need to specify implicit solvent in other methods? e.g., analyzeTrajectory +Doing: +1. skip MMB locally. +Done: +1. ''' @@ -131,6 +134,17 @@ def getActionDict(self): self.actionDict['do docking'] = True self.actionDict['do binding'] = True + # If we have a folded structure to start with, then skip MMB: + if self.params['skip MMB'] is True: # otherwise, 'do 2d analysis' and 'do MMB' are always True + self.actionDict['do 2d analysis'] = False + self.actionDict['do MMB'] = False + print_record('Skipping 2D analysis and MMB folding. Starting with an folded structure: {}.'.format(self.params['folded initial structure'])) + + if not os.path.isfile('./' + self.params['folded initial structure']): + print_record('Designated folded structure does not exist! Terminating the pipeline.') + self.terminateRun() + # maybe do it via "raise an error"? + def setup(self): """ set up a working directory @@ -145,35 +159,40 @@ def setup(self): else: # create a working directory defined by the user self.workDir = self.params['workdir'] + '/run%d' % self.params['run num'] os.mkdir(self.workDir) + else: + self.workDir = self.params['workdir'] + '/' + 'run%d' % self.params['run num'] + # TODO: Next, use the chk file to resume previous sampling... - os.mkdir(self.workDir + '/outfiles') - copyfile(self.params['leap template'], self.workDir + '/leap_template.in') + # copy relevant files to the workDir + os.mkdir(self.workDir + '/outfiles') + copyfile(self.params['leap template'], self.workDir + '/leap_template.in') - # copy structure files - copyfile(self.params['analyte pdb'], self.workDir + '/analyte.pdb') + # copy structure files + copyfile(self.params['analyte pdb'], self.workDir + '/analyte.pdb') # ie, target of the aptamer + # copy lightdock scripts + if self.actionDict['do docking'] is True: + copytree('lib/lightdock', self.workDir + '/ld_scripts') # if destination dir does not already exist, create one then copy the whole source dir + + if self.params['skip MMB'] is False: # copy MMB params and command script copyfile(self.params['mmb params'], self.workDir + '/parameters.csv') copyfile(self.params['mmb normal template'], self.workDir + '/commands.template.dat') copyfile(self.params['mmb quick template'], self.workDir + '/commands.template_quick.dat') copyfile(self.params['mmb long template'], self.workDir + '/commands.template_long.dat') - - # copy csv file (dihedral restraints) if restraints are turned on - if self.params['peptide backbone constraint constant'] != 0: - copyfile('backbone_dihedrals.csv', self.workDir + '/backbone_dihedrals.csv') - - # copy lightdock scripts - copytree('lib/lightdock', self.workDir + '/ld_scripts') # if destination dir does not already exist, create one then copy the whole source dir - else: - self.workDir = self.params['workdir'] + '/' + 'run%d' % self.params['run num'] + copyfile(self.params['folded initial structure'], self.workDir + '/foldedSequence_0.pdb') + + # copy csv file (dihedral restraints) if restraints are turned on + if self.params['peptide backbone constraint constant'] != 0: + copyfile('backbone_dihedrals.csv', self.workDir + '/backbone_dihedrals.csv') - # move to working dr + # move to working dir os.chdir(self.workDir) print_record('Simulating {} with {}'.format(self.sequence, self.peptide)) - if self.params['device'] == 'local': - os.environ["LD_LIBRARY_PATH"] = self.params['mmb dir'] # export the path to the MMB library - only necessary in WSL environments + if (self.params['skip MMB'] is False) and (self.params['device'] == 'local'): + os.environ["DYLD_LIBRARY_PATH"] = self.params['mmb dir'] # export the path to the MMB library - only necessary in WSL environments def makeNewWorkingDirectory(self): """ @@ -206,34 +225,53 @@ def run(self): outputDict = {} outputDict['params'] = self.params np.save('opendnaOutput', outputDict) # Save an array to a binary file in NumPy ``.npy`` format. + if self.actionDict['do 2d analysis']: # get secondary structure self.pairLists = self.getSecondaryStructure(self.sequence) outputDict['2d analysis'] = self.ssAnalysis np.save('opendnaOutput', outputDict) # save 2d structure results - print_record('Running over %d' % len(self.pairLists) + ' possible 2D structures') + print_record('Running over %d' % len(self.pairLists) + ' possible 2D structures') + num_2dSS = len(self.pairLists) + + else: # skipped MMB + print_record('Starting with an existing folded strcuture.') + num_2dSS = 1 + + + for self.i in range(num_2dSS): # loop over all possible secondary structures + + if self.params['skip MMB'] is False: + print_record('2D structure #{} is {}'.format(self.i, self.ssAnalysis['2d string'][self.i])) + self.pairList = np.asarray(self.pairLists[self.i]) # be careful!!!: .pairList vs. .pairLists - for self.i in range(len(self.pairLists)): # loop over all possible secondary structures - print_record('2D structure #{} is {}'.format(self.i, self.ssAnalysis['2d string'][self.i])) - self.pairList = np.asarray(self.pairLists[self.i]) # be careful!!!: .pairList vs. .pairLists if self.actionDict['do MMB']: # fold 2D into 3D self.foldSequence(self.sequence, self.pairList) + else: # skipped MMB + self.pdbDict['folded sequence {}'.format(self.i)] = self.params['folded initial structure'] + self.pdbDict['representative aptamer {}'.format(self.i)] = self.params['folded initial structure'] # in "coarse dock" mode. + if self.actionDict['do smoothing']: - self.MDSmoothing(self.pdbDict['mmb folded sequence {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds + if self.params['skip MMB'] is False: + self.MDSmoothing(self.pdbDict['mmb folded sequence {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds + else: + self.MDSmoothing(self.pdbDict['folded sequence {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds - if self.actionDict['get equil repStructure']: # def did smoothing if want an equil structure + + if self.actionDict['get equil repStructure']: # definitely did smoothing if want an equil structure outputDict['free aptamer results {}'.format(self.i)] = self.runFreeAptamer(self.pdbDict['relaxed sequence {}'.format(self.i)], implicitSolvent=self.params['implicit solvent']) np.save('opendnaOutput', outputDict) # save outputs + if self.actionDict['do docking'] and (self.peptide is not False): # find docking configuration for the complexed structure # coarse dock: no smoothing; # smooth dock: smooth + dock # full dock: smooth + dock + equil structure # full binding: smooth + dock + equil structure + sampling dynamics outputDict['dock scores {}'.format(self.i)] = self.dock(self.pdbDict['representative aptamer {}'.format(self.i)], 'peptide.pdb') - # TODO pdbDict['representative aptamer {}] is only defined in runFreeAptamer but not in MDSmoothing. + # pdbDict['representative aptamer {}' is defined at MMb folding, MD smoothing and runFreeAptamer # TODO: does lightdock also support Amber implicit solvent model? np.save('opendnaOutput', outputDict) # save outputs @@ -353,8 +391,11 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # copyfile(processedStructureTrajectory, 'clean_' + processedStructureTrajectory) # TODO no cleaning for now self.dcdDict['relaxed sequence {}'.format(self.i)] = 'clean_' + processedStructureTrajectory - self.pdbDict['relaxed sequence {}'.format(self.i)] = 'relaxedSequence_{}.pdb'.format(self.i) # specify the file name for final frame, ie, relaxed sequence - extractFrame(processedStructure, processedStructureTrajectory, -1, self.pdbDict['relaxed sequence {}'.format(self.i)]) # extract final frame + self.pdbDict['relaxed sequence {}'.format(self.i)] = 'relaxedSequence_{}.pdb'.format(self.i) # specify the file name for final frame, ie, relaxed sequence + extractFrame(processedStructure, processedStructureTrajectory, -1, self.pdbDict['relaxed sequence {}'.format(self.i)]) # extract final frame + # TODO: Current warning: UserWarning: Unit cell dimensions not found. CRYST1 record set to unitary values. I think: pdb file doesn't contain waterbox info or any cell info. Can we add this to implicit solvent? + + self.pdbDict['representative aptamer {}'.format(self.i)] = 'relaxedSequence_{}.pdb'.format(self.i) # in "smooth dock" mode def runFreeAptamer(self, aptamer, implicitSolvent=False): """ @@ -370,7 +411,8 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): prepPDB(aptamer, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) else: # prepare prmtop and crd file using LEap in ambertools print('Implicit solvent: running LEap to generate .prmtop and .crd for relaxed aptamer...') - os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) + # os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) + copyfile(aptamer, structureName + '_amb_processed.pdb') copyfile('./leap_template.in', 'leap.in') replaceText('leap.in', 'myDNASEQ', structureName) os.system('tleap -f leap.in > leap.out') @@ -397,6 +439,7 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): self.dcdDict['sampled aptamer {}'.format(self.i)] = 'clean_' + processedAptamerTrajectory self.pdbDict['sampled aptamer {}'.format(self.i)] = 'clean_' + processedAptamer aptamerDict = self.analyzeTrajectory(self.pdbDict['sampled aptamer {}'.format(self.i)], self.dcdDict['sampled aptamer {}'.format(self.i)]) + # TODO: analyzeTraj --> getNucDAtraj --> Dihedral: raise ValueError("All AtomGroups must contain 4 atoms") self.pdbDict['representative aptamer {}'.format(self.i)] = 'repStructure_{}.pdb'.format(self.i) print_record('Free aptamer sampling complete') From 65c639b80ebfe078f610df250d0b09d1a17b8d33 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 14 Oct 2021 17:12:36 -0400 Subject: [PATCH 006/126] impSolv-v3: sightly improve chk usage 1. Add a few lines to and re-arrange opendna.py to allow a user to specify a chk file for resuming a MD simulation. Some decorative changes to main.py and interfaces.py too. 2. print_record() function in utils.py: add a parameter to specify the file path. --- interfaces.py | 28 ++- main.py | 7 +- opendna.py | 57 ++--- utils.py | 587 +++++++++++++++++++++++++++----------------------- 4 files changed, 374 insertions(+), 305 deletions(-) diff --git a/interfaces.py b/interfaces.py index d22371a..477b9c2 100644 --- a/interfaces.py +++ b/interfaces.py @@ -10,13 +10,13 @@ from numpy import pi from nupack import * -from simtk.openmm import * # In fact what happens under the hood: from openmm import * -from simtk.openmm.app import * -import simtk.unit as unit +# from simtk.openmm import * # In fact what happens under the hood: from openmm import * +# from simtk.openmm.app import * +# import simtk.unit as unit -# from openmm import * -# from openmm.app import * -# import openmm.unit as unit +from openmm import * +from openmm.app import * +import openmm.unit as unit from utils import * from analysisTools import * @@ -226,7 +226,7 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): self.forcefield = ForceField('amber14-all.xml', 'amber14/' + self.waterModel + '.xml') # System configuration - self.nonbondedMethod = params['nonbonded method'] + self.nonbondedMethod = params['nonbonded method'] # Currently PME!!! It's used with periodic boundary condition applied self.nonbondedCutoff = params['nonbonded cutoff'] * unit.nanometer self.ewaldErrorTolerance = params['ewald error tolerance'] self.constraints = params['constraints'] @@ -262,7 +262,7 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): self.reportSteps = int(params['print step'] * 1000 / params['time step']) # report steps in ps, time step in fs self.dcdReporter = DCDReporter(self.structureName + '_trajectory.dcd', self.reportSteps) # self.pdbReporter = PDBReporter(self.structureName + '_trajectory.pdb', self.reportSteps) # huge files - self.dataReporter = StateDataReporter('log.txt', self.reportSteps, totalSteps=self.steps, step=True, speed=True, progress=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, separator='\t') + self.dataReporter = StateDataReporter('log.txt', self.reportSteps, totalSteps=self.steps, step=True, speed=True, progress=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, volume=True, density=True,separator='\t') self.checkpointReporter = CheckpointReporter(self.structureName + '_state.chk', 10000) # Prepare the simulation @@ -363,11 +363,16 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): # done with constraint self.integrator = LangevinMiddleIntegrator(self.temperature, self.friction, self.dt) # another object + # self.integrator = LangevinIntegrator(self.temperature, self.friction, self.dt) # another object + print("Using LangevinMiddleIntegrator integrator, at T={} \n".format(self.temperature)) + self.integrator.setConstraintTolerance(self.constraintTolerance) # What is this tolerance for? For constraint? + if params['platform'] == 'CUDA': self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform, self.platformProperties) elif params['platform'] == 'CPU': self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform) + self.simulation.context.setPositions(self.positions) print_record("Positions set.\n") @@ -383,8 +388,9 @@ def doMD(self): # no need to be aware of the implicitSolvent print_record('Equilibrating...') self.simulation.context.setVelocitiesToTemperature(self.temperature) self.simulation.step(self.equilibrationSteps) - else: # no checkpoint file - self.simulation.loadCheckpoint(self.structureName + '_state.chk') + else: + self.simulation.loadCheckpoint(self.structureName + '_state.chk') # Resume the simulation + print_record('Resuming the previous simulation process from checkpoint: ' + self.structureName + '_state.chk') # Simulation print_record('Simulating...') @@ -396,7 +402,7 @@ def doMD(self): # no need to be aware of the implicitSolvent with Timer() as md_time: self.simulation.step(self.steps) # run the dynamics - self.simulation.saveCheckpoint(self.structureName + '_state.chk') + self.simulation.saveCheckpoint(self.structureName + '_state.chk') # Update the chk file with info from the final step self.ns_per_day = (self.steps * self.dt) / (md_time.interval * unit.seconds) / (unit.nanoseconds / unit.day) diff --git a/main.py b/main.py index bd13ee6..1b3be51 100644 --- a/main.py +++ b/main.py @@ -97,6 +97,11 @@ params['pH'] = 7.4 # simulation will automatically protonate the peptide up to this pH. Used in OpenMM for waterBox # OpenMM params +# Currently, if there is a chk file, automatically resume from the chk file. +# User needs to specify the chk file here so that it'll be copied to the workdir +params['pick up from chk'] = False +if params['pick up from chk'] is True: + params['chk file'] = 'foldedSequence_0_amb_processed_state.chk' # or 'relaxedSequence_0_amb_processed_state.chk' params['force field'] = 'AMBER' # this does nothing. The force field is specified in __init__ of interfaces.py params['water model'] = 'tip3p' # 'tip3p' (runs on Amber 14), other explicit models are also easy to add params['box offset'] = 1.0 # nanometers @@ -106,7 +111,7 @@ params['nonbonded cutoff'] = 1.0 # nanometers params['ewald error tolerance'] = 5e-4 params['constraints'] = HBonds -params['rigid water'] = True +params['rigid water'] = True # By default, OpenMM makes water molecules completely rigid, constraining both their bond lengths and angles. If False, it's good to reduce integration step size to 0.5 fs params['constraint tolerance'] = 1e-6 # What is this tolerance for? For constraint? params['hydrogen mass'] = 1.5 # in a.m.u. - we can increase the sampling time if we use heavier hydrogen params['peptide backbone constraint constant'] = 0 # 10000 # constraint on the peptide's dihedral angles. force constant k. diff --git a/opendna.py b/opendna.py index 6c584b4..3401517 100644 --- a/opendna.py +++ b/opendna.py @@ -16,21 +16,19 @@ # noinspection PyPep8Naming #meaning?? ''' To-do: -1. if we were to pick up from chk, skip the prerequisite steps -2. Implicit solvent +1. Implicit solvent -- add more options to the implicit solvent branch: let user specify more detail of this mode -- Other than: MDSmoothing, autoMD, omm class: need to specify implicit solvent in other methods? e.g., analyzeTrajectory Doing: -1. skip MMB locally. Done: -1. +1. skip MMB locally. ''' class opendna: def __init__(self, params): - self.workDir = [] + self.workDir = "" # rather use an empty string, not an empty list self.params = params self.sequence = self.params['sequence'] self.peptide = self.params['peptide'] @@ -132,18 +130,7 @@ def getActionDict(self): self.actionDict['do smoothing'] = True self.actionDict['get equil repStructure'] = True self.actionDict['do docking'] = True - self.actionDict['do binding'] = True - - # If we have a folded structure to start with, then skip MMB: - if self.params['skip MMB'] is True: # otherwise, 'do 2d analysis' and 'do MMB' are always True - self.actionDict['do 2d analysis'] = False - self.actionDict['do MMB'] = False - print_record('Skipping 2D analysis and MMB folding. Starting with an folded structure: {}.'.format(self.params['folded initial structure'])) - - if not os.path.isfile('./' + self.params['folded initial structure']): - print_record('Designated folded structure does not exist! Terminating the pipeline.') - self.terminateRun() - # maybe do it via "raise an error"? + self.actionDict['do binding'] = True def setup(self): """ @@ -161,27 +148,45 @@ def setup(self): os.mkdir(self.workDir) else: self.workDir = self.params['workdir'] + '/' + 'run%d' % self.params['run num'] - # TODO: Next, use the chk file to resume previous sampling... # copy relevant files to the workDir os.mkdir(self.workDir + '/outfiles') copyfile(self.params['leap template'], self.workDir + '/leap_template.in') - # copy structure files copyfile(self.params['analyte pdb'], self.workDir + '/analyte.pdb') # ie, target of the aptamer - # copy lightdock scripts - if self.actionDict['do docking'] is True: - copytree('lib/lightdock', self.workDir + '/ld_scripts') # if destination dir does not already exist, create one then copy the whole source dir - if self.params['skip MMB'] is False: + # If we have a folded structure to start with, then skip MMB: + if self.params['skip MMB'] is True: # otherwise, 'do 2d analysis' and 'do MMB' are always True + self.actionDict['do 2d analysis'] = False + self.actionDict['do MMB'] = False + print_record('Skipping 2D analysis and MMB folding. Starting with an folded structure: {}.'.format(self.params['folded initial structure']), self.workDir+'/') + + if not os.path.isfile('./' + self.params['folded initial structure']): + # if not os.path.exists(self.params['folded initial structure']): + print_record('Designated folded structure does not exist! Terminating the pipeline.', self.workDir+'/') + self.terminateRun() # maybe do it via "raise an error"? + else: + print_record('Copying the folded structure: {} to workdir.'.format(self.params['folded initial structure']), self.workDir+'/') + copyfile(self.params['folded initial structure'], self.workDir + '/foldedSequence_0.pdb') + else: # copy MMB params and command script copyfile(self.params['mmb params'], self.workDir + '/parameters.csv') copyfile(self.params['mmb normal template'], self.workDir + '/commands.template.dat') copyfile(self.params['mmb quick template'], self.workDir + '/commands.template_quick.dat') - copyfile(self.params['mmb long template'], self.workDir + '/commands.template_long.dat') - else: - copyfile(self.params['folded initial structure'], self.workDir + '/foldedSequence_0.pdb') + copyfile(self.params['mmb long template'], self.workDir + '/commands.template_long.dat') + + if self.params['pick up from chk'] is True: + print_record('Copying the checkpoint file: {} to workdir.'.format(self.params['chk file']), self.workDir+'/') + if os.path.exists(self.params['chk file']): + copyfile(self.params['chk file'], self.workDir + '/' + self.params['chk file']) + else: + print_record('Designated checkpoint file does not exist! Terminating the pipeline.', self.workDir+'/') + self.terminateRun() + + # copy lightdock scripts + if self.actionDict['do docking'] is True: + copytree('lib/lightdock', self.workDir + '/ld_scripts') # if destination dir does not already exist, create one then copy the whole source dir # copy csv file (dihedral restraints) if restraints are turned on if self.params['peptide backbone constraint constant'] != 0: diff --git a/utils.py b/utils.py index 6953298..6d55b8a 100644 --- a/utils.py +++ b/utils.py @@ -1,22 +1,26 @@ """ -utilities +Utitilies -- how to intuitively distinguish it from analysisTools.py? """ -import os -import MDAnalysis as mda -import mdtraj as md +# from simtk.openmm.app import * # eg. PDBFile +# import simtk.unit as unit +from openmm.app import * +import openmm.unit as unit + import argparse -from PeptideBuilder import Geometry -import PeptideBuilder -import Bio.PDB -import simtk.unit as unit -from simtk.openmm.app import * -import time -from pdbfixersource import PDBFixer -import numpy as np -from shutil import copyfile +import os import csv +import numpy as np +import time + +import Bio.PDB # biopython +import mdtraj as md +import MDAnalysis as mda + +from pdbfixersource import PDBFixer # related to openmm. prepare PDB files for molecular simulations. https://openmm.org/ecosystem from collections import Counter -#from main import params + +from PeptideBuilder import Geometry # pip install PeptideBuilder +import PeptideBuilder # I/O @@ -38,14 +42,17 @@ def get_input(): return [run, sequence, peptide, walltime] -def writeCheckpoint(text): + +def recenterDCD(topology, trajectory): """ - write some output to the checkpoint file - :return: + topology as pdb + trajectory as dcd + creates a new dcd without periodic artifacts """ - f = open('checkpoint.txt', 'a') - f.write('\n' + text) - f.close() + traj = md.load(trajectory, top = topology) + traj.image_molecules() + traj.save(trajectory.split('.')[0] + '_recentered.dcd') + class Timer: def __enter__(self): @@ -56,68 +63,66 @@ def __exit__(self, *args): self.end = time.time() self.interval = self.end - self.start -def printRecord(statement): - ''' + +def print_record(statement, filepath=""): + """ print a string to command line output and a text file :param statement: :return: - ''' + """ print(statement) - if os.path.exists('record.txt'): - with open('record.txt', 'a') as file: + if os.path.exists(filepath + 'record.txt'): + with open(filepath + 'record.txt', 'a') as file: file.write('\n' + statement) else: - with open('record.txt', 'w') as file: + with open(filepath + 'record.txt', 'w') as file: file.write('\n' + statement) - -def mode(lst): - """ - Returns the statistical mode(s) of a given list, only used for checking backbone_dihedrals - Source: https://stackabuse.com/calculating-mean-median-and-mode-in-python/ - :param lst: - :return mode_list, a list of the mode(s) found in the input list: - """ - c = Counter(lst) - mode_list = [k for k, v in c.items() if v == c.most_common(1)[0][1]] - return mode_list -# pdb & dcd file editing def prepPDB(file, boxOffset, pH, ionicStrength, MMBCORRECTION=False, waterBox=True): """ - soak pdb file in water box - :MMBCORRECTION: if the input pdb file is an MMB output, we need to apply a correction, since MMB is a little weird formatting-wise https://simtk.org/plugins/phpBB/viewtopicPhpbb.php?f=359&t=13397&p=0&start=0&view=&sid=bc6c1b9005122914ec7d572999ba945b + Soak pdb file in water box :param file: + :param boxOffset: + :param pH: + :param ionicStrength: + :param MMBCORRECTION: if the input pdb file is an MMB output, we need to apply a correction, since MMB is a little weird formatting-wise + https://simtk.org/plugins/phpBB/viewtopicPhpbb.php?f=359&t=13397&p=0&start=0&view=&sid=bc6c1b9005122914ec7d572999ba945b + :param waterBox: :return: """ + if MMBCORRECTION: replaceText(file, '*', "'") # due to a bug in this version of MMB - structures are encoded improperly - this fixes it fixer = PDBFixer(filename=file) padding, boxSize, boxVectors = None, None, None - geompadding = float(boxOffset) * unit.nanometer + geompadding = float(boxOffset) * unit.nanometer # TODO what does unit.nanometer do - boxMode = 'cubic' # toggle for box type - look at openmm-setup source code for other box types + boxMode = 'cubic' # TODO toggle for box type - look at openmm-setup source code for other box types if boxMode == 'cubic': - padding = geompadding # for cubic box + padding = geompadding # for cubic box elif boxMode == 'rectangular prism': # or we can make a rectangular prism which (maybe) cuts off sides of the cube u = mda.Universe(file) coords = u.atoms.positions - xrange = np.ptp(coords[:, 0]) # get the maximum dimension + xrange = np.ptp(coords[:, 0]) # get maximum dimension yrange = np.ptp(coords[:, 1]) zrange = np.ptp(coords[:, 2]) maxsize = max([xrange, yrange, zrange]) - xrange = max([xrange,maxsize/2]) / 10 # minimum dimension is half the longest, also convert to nm - yrange = max([yrange,maxsize/2]) / 10 - zrange = max([zrange,maxsize/2]) / 10 - - xrange = xrange + 2 * boxOffset # may also need an EWALD offset + # minimum dimension is half the longest TODO why? + # also convert to nanometer + xrange = max([xrange, maxsize / 2]) / 10 + yrange = max([yrange, maxsize / 2]) / 10 + zrange = max([zrange, maxsize / 2]) / 10 + + # TODO may also need an EWALD offset + xrange = xrange + 2 * boxOffset yrange = yrange + 2 * boxOffset zrange = zrange + 2 * boxOffset - boxSize = [xrange,yrange,zrange] * unit.nanometer # for rectangular prism + boxSize = [xrange, yrange, zrange] * unit.nanometer # for rectangular prism fixer.findMissingResidues() fixer.findMissingAtoms() @@ -125,65 +130,153 @@ def prepPDB(file, boxOffset, pH, ionicStrength, MMBCORRECTION=False, waterBox=Tr fixer.addMissingHydrogens(pH=pH) # add missing hydrogens + # TODO: Don't understand these above yet if waterBox == True: - ionicStrength = float(ionicStrength) * unit.molar # not implemented + ionicStrength = float(ionicStrength) * unit.molar positiveIon = 'Na+' # params['positiveion']+'+' negativeIon = 'Cl-' # params['negativeion']+'-' fixer.addSolvent(boxSize, padding, boxVectors, positiveIon, negativeIon, ionicStrength) - + PDBFile.writeFile(fixer.topology, fixer.positions, open(file.split('.pdb')[0] + '_processed.pdb', 'w')) + +def replaceText(file, old_string, new_string): + # search and replace string in a text file, then save the new version + f = open(file, 'r') + text = f.read() + f.close() + text = text.replace(old_string, new_string) + f = open(file, 'w') + f.write(text) + f.close() + + +def findLine(file, string): + """ + return the line number of a given string in a text file, indexing from 1 + :param file: + :param string: + :return lineNum: + """ + f = open(file, 'r') + text = f.read() + f.close() + text = text.split('\n') + try: + lineInd = 1 + for line in text: + if line == string: + lineNum = lineInd # index from 1 + lineInd += 1 + return lineNum + except: + raise ValueError("String not found in the file!") + + +def addLine(file, string, line_number): + """ + add a new line of text to a file + :param file: + :param string: + :param line_number: + :return: + """ + f = open(file, 'r') + text = f.read() + f.close() + lines = text.split('\n') + lines.insert(line_number - 1, string) + text = "\n".join(lines) + f = open(file, 'w') + f.write(text) + f.close() + + +def cleanTrajectory(structure, trajectory): + """ + Remove water, salt from trajectory + :param structure: + :param trajectory: + :return: + """ + u = mda.Universe(structure, trajectory) + goodStuff = u.segments[:-2].atoms # cut out salts and solvents + goodStuff.write("clean_" + structure) # write topology + with mda.Writer("clean_" + trajectory, goodStuff.n_atoms) as W: + for ts in u.trajectory: # indexing over the trajectory + W.write(goodStuff) + + +def extractFrame(structure, trajectory, frame, outFileName): + """ + Save a given trajectory frame as a separate pdb file + :param structure: + :param trajectory: + :param frame: + :param outFileName: + :return: + """ + u = mda.Universe(structure, trajectory) # load up the whole trajectory + u.trajectory[frame] # Michael: this indexes the trajectory up to the desired frame (weird syntax, I think) # Me: this takes out the desired frame + if u.segments.n_segments > 2: # if there are more than 2 segments, then there must be solvent and salts (assuming nonzero salt concentration) + atoms = u.segments[:-2].atoms # omit solvent and salts + else: + atoms = u.atoms + atoms.write(outFileName) + + def findAngles(): """ - Reads the angles required to constrain the dihedrals of the peptide backbone from the backbone_dihedrals.csv file. + Reads the angles required to constrain the dihedrals of the peptide backbone from the backbone_dihedrals.csv file. For more info, see README_CONSTRAINTS.md :param: :return angles_to_constrain, a list that contains the numerical values for angles to constrain: """ angles_to_constrain = [] - resdict = {"ALA": "A","CYS": "C","ASP": "D","GLU": "E","PHE": "F", - "GLY": "G","HIS": "H","ILE": "I","LYS": "K","LEU": "L", - "MET": "M","ASN": "N","PRO": "P","GLN": "Q","ARG": "R", - "SER": "S","THR": "T","VAL": "V","TRP": "W","TYR": "Y"} - resdict_inv = {one_let: three_let for three_let, one_let in resdict.items()} # 3-letter a.a. code easier to work with for OpenMM + resdict = {"ALA": "A", "CYS": "C", "ASP": "D", "GLU": "E", "PHE": "F", + "GLY": "G", "HIS": "H", "ILE": "I", "LYS": "K", "LEU": "L", + "MET": "M", "ASN": "N", "PRO": "P", "GLN": "Q", "ARG": "R", + "SER": "S", "THR": "T", "VAL": "V", "TRP": "W", "TYR": "Y"} + resdict_inv = {one_let: three_let for three_let, one_let in + resdict.items()} # 3-letter a.a. code easier to work with for OpenMM with open("backbone_dihedrals.csv") as csv_file: - printRecord("Reading CSV file...") + print_record("Reading CSV file...") read_csv = csv.reader(csv_file, delimiter=",") residue_nums = [] rows = [] row_lengths = set() - + for row in read_csv: rows.append(row) residue_nums.append(row[0]) row_lengths.add(len(row)) -# if len(rows) == 1 and params['peptide backbone constraint constant'] != 0: -# printRecord("ERROR: Backbone angles file does not have any values, but the constraint constant in main.py is not zero. Exiting run.") -# exit() - - if len(row_lengths) != 1: # won't work if there is 1 more faulty input for line 1, and 4 inputs for line 2 + # if len(rows) == 1 and params['peptide backbone constraint constant'] != 0: + # print_record("ERROR: Backbone angles file does not have any values, but the constraint constant in main.py is not zero. Exiting run.") + # exit() + + if len(row_lengths) != 1: # won't work if there is 1 more faulty input for line 1, and 4 inputs for line 2 rows_unequal = [] for i in range(len(rows)): if len(rows[i]) != 4: rows_unequal.append(i + 1) - printRecord("ERROR: Incorrect number of inputs for rows:") - + print_record("ERROR: Incorrect number of inputs for rows:") + for unequal_row in rows_unequal: - printRecord(unequal_row) - - printRecord("Exiting run.") + print_record(unequal_row) + + print_record("Exiting run.") exit() - + elif mode(residue_nums) != residue_nums: - printRecord("ERROR: More than one input row for a residue_num in backbone_dihedrals.csv; exiting run.") + print_record("ERROR: More than one input row for a residue_num in backbone_dihedrals.csv; exiting run.") exit() else: # everything should be correct here - printRecord("Finding angles to constrain...") + print_record("Finding angles to constrain...") angles_to_constrain = [] for i in range(len(rows)): @@ -191,121 +284,76 @@ def findAngles(): angles_to_constrain.append(rows[i]) return angles_to_constrain - + + +def mode(lst): + """ + Returns the statistical mode(s) of a given list, only used for checking backbone_dihedrals + Source: https://stackabuse.com/calculating-mean-median-and-mode-in-python/ + :param lst: + :return mode_list, a list of the mode(s) found in the input list: + """ + c = Counter(lst) + mode_list = [k for k, v in c.items() if v == c.most_common(1)[0][1]] + return mode_list + def buildPeptide(peptide, customAngles=False): """ - construct a peptide sequence pdb file + Construct a peptide with optionally custom angles and constraints :param peptide: + :param customAngles: :return: """ + print('custom angles=', customAngles) geo = Geometry.geometry(peptide[0]) - angles_to_constrain = findAngles() # all values in the list are strings - printRecord("Found angles_to_constrain successfully, beginning to constrain...\n") - + # angles_to_constrain = findAngles() # all values in the list are strings + # print_record("Found angles_to_constrain successfully, beginning to constrain...\n") + if customAngles: - printRecord("customAngles on\n") + print_record("CustomAngles on\n") + angles_to_constrain = findAngles() # all values in the list are strings + print_record("Found angles_to_constrain successfully, beginning to constrain...\n") phis = {row[0]: float(row[1]) for row in angles_to_constrain} psis = {row[0]: float(row[2]) for row in angles_to_constrain} - + for row in angles_to_constrain: if int(row[0]) == 0: - printRecord('phi[0] and psi[0]:', phis[row[0]], psis[row[0]], "\n") # only used for debugging + print_record('phi[0] and psi[0]:', phis[row[0]], psis[row[0]], "\n") # only used for debugging geo.phi, geo.psi = phis[row[0]], psis[row[0]] - + structure = PeptideBuilder.initialize_res(peptide[0]) - + for i in range(1, len(peptide)): geo = Geometry.geometry(peptide[i]) - + if customAngles: for row in angles_to_constrain: if int(row[0]) == i: - printRecord(f'phi[{i}] and psi[{i}]: {phis[str(i)]}, {psis[str(i)]}\n') # only used for debugging + print_record(f'phi[{i}] and psi[{i}]: {phis[str(i)]}, {psis[str(i)]}\n') # only used for debugging geo.phi, geo.psi = phis[str(i)], psis[str(i)] - - printRecord("Adding Residue...\n") + + print_record("Adding Residue...\n") PeptideBuilder.add_residue(structure, geo) - + if customAngles: constrain_str = " with custom angles & constraints" else: constrain_str = "" - printRecord("Successfully built peptide" + constrain_str + "\n") - + print_record("Successfully built peptide" + constrain_str + "\n") + # PeptideBuilder.add_terminal_OXT(structure) # OpenMM will not run without this, but LightDock will not run with it. Solution, add terminal oxygen in prepPDB after docking out = Bio.PDB.PDBIO() out.set_structure(structure) out.save('peptide.pdb') -def combinePDB(file1, file2): - """ - combine 2 pdb files into one - some special formatting for MDA outputs in particular - :param file1: - :param file2: - :return: - """ - filenames = [file1, file2] - for file in filenames: # remove title, periodic box, endpoints - removeLine(file, 'CRYST1') - removeLine(file, 'TITLE') - removeLine(file, 'END') - if 'repStructure' in file: - appendLine(file, 'TER') - - with open('combined.pdb', 'w') as outfile: - for fname in filenames: - with open(fname) as infile: - for line in infile: - outfile.write(line) - -def cleanTrajectory(structure, trajectory): - """ - remove water, salt from trajectory input - :param structure: pdb input for initial structure template - :param trajectory: dcd trajectory file - :return: - """ - u = mda.Universe(structure, trajectory) # load up trajectory - goodStuff = u.segments[:-2].atoms # cut out salts and solvent - goodStuff.write("clean_" + structure) # write topology - with mda.Writer("clean_" + trajectory, goodStuff.n_atoms) as W: # and write trajectory - for ts in u.trajectory: # indexing over the trajectory - W.write(goodStuff) - -# noinspection PyStatementEffect -def extractFrame(structure, trajectory, frame, outFileName): - """ - saves a given trajectory frame as a separate pdb file - :param structure: pdb input for initial structure template - :param trajectory: dcd trajectory file - :param frame: frame to be extracted - :param outFileName: the name of the output file - :return: - """ - u = mda.Universe(structure, trajectory) # load up trajectory - u.trajectory[frame] # this indexes the trajectory up to the desired frame (weird syntax, I think) - if u.segments.n_segments > 2: # if there are more than 2 segments, then there must be solvent and salts (assuming nonzero salt concentration) - atoms = u.segments[:-2].atoms # omit solvent and salts - else: - atoms = u.atoms - atoms.write(outFileName) - -def recenterDCD(topology, trajectory): - """ - topology as pdb - trajectory as dcd - creates a new dcd without periodic artifacts - """ - traj = md.load(trajectory, top = topology) - traj.image_molecules() - traj.save(trajectory.split('.')[0] + '_recentered.dcd') def killH(structure): """ - use simTk modeller to delete all atoms with 'H' in the name + Use simTk modeller to delete all atoms with "H" in the name + :param structure: + :return: """ pdb = PDBFile(structure) topology = pdb.topology @@ -314,16 +362,12 @@ def killH(structure): modeller.delete(atom for atom in topology.atoms() if "H" in atom.name) PDBFile.writeFile(modeller.topology, modeller.positions, open(structure.split('.')[0] + '_noH.pdb', 'w')) -def changeSegment(structure, oldSeg, newSeg): - """ - change the segment ID for all molecule(s) in a pdb file - """ - replaceText(structure, ' ' + oldSeg + ' ', ' ' + newSeg + ' ') def addH(structure, pH): """ - protonate a given structure - :param file: + Protonate a given structure + :param structure: + :param pH: :return: """ pdb = PDBFile(structure) @@ -333,121 +377,50 @@ def addH(structure, pH): modeller.addHydrogens(pH=pH) PDBFile.writeFile(modeller.topology, modeller.positions, open(structure.split('.')[0] + '_H.pdb', 'w')) -def appendTrajectory(topology, original, new): + +def changeSegment(structure, oldSeg, newSeg): """ - use mda to combine old and new MD trajectory files + Change the segment ID for all molecule(s) in a pdb file + :param structure: + :param oldSeg: + :param newSeg: + :return: """ - trajectories = [original, new] - u = mda.Universe(topology, trajectories) - with mda.Writer('combinedTraj.dcd', u.atoms.n_atoms) as W: - for ts in u.trajectory: - W.write(u) - -def fullPipelineTrajectory(ind1,ind2): - ''' - combine folding, smoothing, sampling, docking and binding trajectories into one nice video - ''' - - # this needs to be updated with the new file formatting system - trajectories = [] - # fold - dir = './mmbFiles_%d'%ind1 - copyfile(dir + '/last.1.pdb','foldFrame1.pdb') - dirList = os.listdir(dir) - - filenames = [] - for file in dirList: - if 'trajectory' in file: - filenames.append(dir + '/' +file) - - with open('foldingTraj_%d'%ind1 + '.pdb', 'w') as outfile: - for fname in filenames: - with open(fname) as infile: - for line in infile: - outfile.write(line) - - replaceText('foldingTraj_%d'%ind1 + '.pdb', '*', "'") # due to a bug in this version of MMB - structures are encoded improperly - this fixes it - - u = mda.Universe('foldingTraj_%d'%ind1 + '.pdb') - with mda.Writer('foldingTraj_%d'%ind1 +'.dcd', u.atoms.n_atoms) as W: - for ts in u.trajectory: - W.write(u) - - trajectories.append('foldingTraj_%d'%ind1 + '.dcd') - - # initial relaxation - trajectories.append('smoothed_sequence_%d'%ind1 + '.dcd') - - # free aptamer - trajectories.append('clean_finished_sequence_%d'%ind1 + '.dcd') - - u = mda.Universe('foldFrame1.pdb', trajectories) - - with mda.Writer('fullPipeTraj.dcd', u.atoms.n_atoms) as W: - for ts in u.trajectory: - W.write(u) - - - # docking - - # binding - trajectories.append('clean_finished_complex_%d'%ind1 + '_%d'%ind2 + '.dcd') + replaceText(structure, ' ' + oldSeg + ' ', ' ' + newSeg + ' ') -# text editors -def findLine(file, string): - # return the line number of a given string in a text file, indexing from 1 +def readInitialLines(file, lines): + # Return the first N lines of a text file f = open(file, 'r') text = f.read() f.close() text = text.split('\n') - try: - lineInd = 1 - for line in text: - if line == string: - lineNum = lineInd # index from 1 - lineInd += 1 + initialLines = text[:lines] + + return initialLines - return lineNum - except: - raise ValueError("String not found in file!") def readFinalLines(file, lines): - # return the final N lines of a text file + # Return the final N lines of a text file f = open(file, 'r') text = f.read() f.close() text = text.split('\n') - finalLines = text[-(lines + 1):] + finalLines = text[-(lines + 1):] # TODO: this will return "lines+1" rows from the end of the file return finalLines -def readInitialLines(file, lines): - # return the first N lines of a text file - f = open(file, 'r') - text = f.read() - f.close() - text = text.split('\n') - initialLines = text[:lines] - return initialLines - -def replaceText(file, old_string, new_string): - # search and replace text in a text file, then save the new version - f = open(file, 'r') - text = f.read() - f.close() - text = text.replace(old_string, new_string) - f = open(file, 'w') - f.write(text) - f.close() +def appendTrajectory(topology, original, new): + """ + Use mda to combine old and new MD trajectories into one nice video + """ + trajectories = [original, new] + u = mda.Universe(topology, trajectories) + with mda.Writer('combinedTraj.dcd', u.atoms.n_atoms) as W: + for ts in u.trajectory: + W.write(u) -def copyLine(file, line_number): - # copy a line of text from a file and return it - f = open(file, 'r') - text = f.read() - f.close() - return text.split('\n')[line_number - 1] # copy a line from the file, indexing from 1 def removeLine(file, string): """ @@ -471,17 +444,6 @@ def removeLine(file, string): f.write(text) f.close() -def addLine(file, string, line_number): - # add a new line of text to a file - f = open(file, 'r') - text = f.read() - f.close() - lines = text.split('\n') - lines.insert(line_number - 1, string) # replace line ### with the string, indexing from 1 - text = "\n".join(lines) - f = open(file, 'w') - f.write(text) - f.close() def appendLine(file, string): # add a new line of end of a file @@ -495,3 +457,94 @@ def appendLine(file, string): f.write(text) f.close() + +# # Doesn't seem to be used? +# def writeCheckpoint(text): +# """ +# write some output to the checkpoint file +# :return: +# """ +# f = open('checkpoint.txt', 'a') +# f.write('\n' + text) +# f.close() +# +# def combinePDB(file1, file2): +# """ +# combine 2 pdb files into one +# some special formatting for MDA outputs in particular +# :param file1: +# :param file2: +# :return: +# """ +# filenames = [file1, file2] +# for file in filenames: # remove title, periodic box, endpoints +# removeLine(file, 'CRYST1') +# removeLine(file, 'TITLE') +# removeLine(file, 'END') +# if 'repStructure' in file: +# appendLine(file, 'TER') +# +# with open('combined.pdb', 'w') as outfile: +# for fname in filenames: +# with open(fname) as infile: +# for line in infile: +# outfile.write(line) +# +# +# def fullPipelineTrajectory(ind1,ind2): +# ''' +# combine folding, smoothing, sampling, docking and binding trajectories into one nice video +# ''' +# +# # this needs to be updated with the new file formatting system +# trajectories = [] +# # fold +# dir = './mmbFiles_%d'%ind1 +# copyfile(dir + '/last.1.pdb','foldFrame1.pdb') +# dirList = os.listdir(dir) +# +# filenames = [] +# for file in dirList: +# if 'trajectory' in file: +# filenames.append(dir + '/' +file) +# +# with open('foldingTraj_%d'%ind1 + '.pdb', 'w') as outfile: +# for fname in filenames: +# with open(fname) as infile: +# for line in infile: +# outfile.write(line) +# +# replaceText('foldingTraj_%d'%ind1 + '.pdb', '*', "'") # due to a bug in this version of MMB - structures are encoded improperly - this fixes it +# +# u = mda.Universe('foldingTraj_%d'%ind1 + '.pdb') +# with mda.Writer('foldingTraj_%d'%ind1 +'.dcd', u.atoms.n_atoms) as W: +# for ts in u.trajectory: +# W.write(u) +# +# trajectories.append('foldingTraj_%d'%ind1 + '.dcd') +# +# # initial relaxation +# trajectories.append('smoothed_sequence_%d'%ind1 + '.dcd') +# +# # free aptamer +# trajectories.append('clean_finished_sequence_%d'%ind1 + '.dcd') +# +# u = mda.Universe('foldFrame1.pdb', trajectories) +# +# with mda.Writer('fullPipeTraj.dcd', u.atoms.n_atoms) as W: +# for ts in u.trajectory: +# W.write(u) +# +# +# # docking +# +# # binding +# trajectories.append('clean_finished_complex_%d'%ind1 + '_%d'%ind2 + '.dcd') +# +# +# def copyLine(file, line_number): +# # copy a line of text from a file and return it +# f = open(file, 'r') +# text = f.read() +# f.close() +# return text.split('\n')[line_number - 1] # copy a line from the file, indexing from 1 From f4b43a73040dc6eb38030f2b5b3fc5a1f619e4ec Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 14 Oct 2021 18:02:41 -0400 Subject: [PATCH 007/126] Start adding implicit solvent README --- README.MD | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/README.MD b/README.MD index 1e6b7cb..8cc4960 100644 --- a/README.MD +++ b/README.MD @@ -122,3 +122,19 @@ For more info, please read README_CONSTRAINTS.md. ``` params['peptide backbone constraint constant'] = 10000 ``` +#### Implicit Solvent +``` +params['implicit solvent'] = True +if params['implicit solvent']: + params['implicit solvent model'] = OBC1 # only meaningful if implicit solvent is True + params['leap template'] = 'leap_template.in' + # TODO add more options to params: implicitSolventSaltConc, soluteDielectric, solventDielectric, implicitSolventKappa +``` + +#### Starting with a folded DNA aptamer structure (instead of just a FASTA sequence) +``` +params['skip MMB'] = True # it will skip '2d analysis' and 'do MMB' +if params['skip MMB'] is True: + params['folded initial structure'] = 'foldedSequence_0.pdb' # if wishing to skip MMB, must provide a folded structure +``` + From 3886a2169ef46731ff399a067d9cc09dfd88b7dd Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Mon, 18 Oct 2021 14:29:57 -0400 Subject: [PATCH 008/126] impSolv-v3: use OpenMM to save last frame Use OpenMM PDBFile.writeFile() to save the last frame of the relaxed trajectory (MD smoothing): (1) OpenMM does not warn the lack of unit cell dimension (MDAnalysis does when fed with a structure + trajectory) -- perhaps not a good thing (2) The saved structure does NOT arouse "Non-optimal GB parameters detected for GB model" warning when using OBC1 or OBC2 implicit solvent. (3) Under HCT implicit solvent, the saved structure does NOT lead to "particle coordinate is nan" error in the following MD sampling step!!! --- interfaces.py | 25 ++++++++++++++++--------- opendna.py | 42 +++++++++++++++++++++++++++--------------- 2 files changed, 43 insertions(+), 24 deletions(-) diff --git a/interfaces.py b/interfaces.py index 477b9c2..dcee8da 100644 --- a/interfaces.py +++ b/interfaces.py @@ -248,6 +248,7 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): else: self.steps = int(params['sampling time'] * 1e6 // params['time step']) # number of steps self.equilibrationSteps = int(params['equilibration time'] * 1e6 // params['time step']) + self.timeStep = params['time step'] # Platform if params['platform'] == 'CUDA': # 'CUDA' or 'cpu' @@ -278,7 +279,7 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): else: # create a system using prmtop file self.solventModel = params['implicit solvent model'] - print('\nCreating a simulation system under implicit solvent model of {}'.format(self.solventModel)) + print_record('Creating a simulation system under implicit solvent model of {}'.format(self.solventModel)) self.prmtop = AmberPrmtopFile(self.structureName + '.top') # e.g. foldedSequence_amb_processed.top or relaxedSequence_0_amb_processed.top self.inpcrd = AmberInpcrdFile(self.structureName + '.crd') self.topology = self.prmtop.topology @@ -286,7 +287,7 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): self.system = self.prmtop.createSystem(implicitSolvent=self.solventModel, implicitSolventSaltConc=0.0 * (unit.moles / unit.liter), nonbondedCutoff=1 * unit.nanometer, constraints=HBonds) # self.simulation.context.setPositions(inpcrd.positions) - print('Initial positions set.') + # print('Initial positions set.') if self.inpcrd.boxVectors is not None: self.simulation.context.setPeriodicBoxVectors(*self.inpcrd.boxVectors) @@ -362,9 +363,10 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): print_record("Successfully added the force.\n") # done with constraint - self.integrator = LangevinMiddleIntegrator(self.temperature, self.friction, self.dt) # another object - # self.integrator = LangevinIntegrator(self.temperature, self.friction, self.dt) # another object - print("Using LangevinMiddleIntegrator integrator, at T={} \n".format(self.temperature)) + # self.integrator = LangevinMiddleIntegrator(self.temperature, self.friction, self.dt) # another object + # print("Using LangevinMiddleIntegrator integrator, at T={}.".format(self.temperature)) + self.integrator = LangevinIntegrator(self.temperature, self.friction, self.dt) # another object + print_record("Using LangevinIntegrator integrator, at T={}.".format(self.temperature)) self.integrator.setConstraintTolerance(self.constraintTolerance) # What is this tolerance for? For constraint? @@ -375,7 +377,7 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): self.simulation.context.setPositions(self.positions) - print_record("Positions set.\n") + print_record("Initial positions set.\n") def doMD(self): # no need to be aware of the implicitSolvent if not os.path.exists(self.structureName + '_state.chk'): @@ -385,7 +387,7 @@ def doMD(self): # no need to be aware of the implicitSolvent self.simulation.minimizeEnergy(tolerance=20, maxIterations=100) # default is 10 kJ/mol - also set a max number of iterations else: self.simulation.minimizeEnergy() # (tolerance = 1 * unit.kilojoules / unit.mole) - print_record('Equilibrating...') + print_record('Equilibrating({} steps, time step={} fs)...'.format(self.equilibrationSteps, self.timeStep)) self.simulation.context.setVelocitiesToTemperature(self.temperature) self.simulation.step(self.equilibrationSteps) else: @@ -393,7 +395,7 @@ def doMD(self): # no need to be aware of the implicitSolvent print_record('Resuming the previous simulation process from checkpoint: ' + self.structureName + '_state.chk') # Simulation - print_record('Simulating...') + print_record('Simulating({} steps, time step={} fs)...'.format(self.steps, self.timeStep)) self.simulation.reporters.append(self.dcdReporter) # self.simulation.reporters.append(self.pdbReporter) self.simulation.reporters.append(self.dataReporter) @@ -405,9 +407,14 @@ def doMD(self): # no need to be aware of the implicitSolvent self.simulation.saveCheckpoint(self.structureName + '_state.chk') # Update the chk file with info from the final step self.ns_per_day = (self.steps * self.dt) / (md_time.interval * unit.seconds) / (unit.nanoseconds / unit.day) - + return self.ns_per_day + def extractLastFrame(self, lastFrameFileName): + lastpositions = self.simulation.context.getState(getPositions=True).getPositions() + PDBFile.writeFile(self.topology, lastpositions, open(lastFrameFileName, 'w')) + print_record('OpenMM: save the last frame into: {}'.format(lastFrameFileName)) + class ld: # lightdock def __init__(self, aptamer, peptide, params, ind1): diff --git a/opendna.py b/opendna.py index 3401517..a93f02f 100644 --- a/opendna.py +++ b/opendna.py @@ -160,7 +160,7 @@ def setup(self): if self.params['skip MMB'] is True: # otherwise, 'do 2d analysis' and 'do MMB' are always True self.actionDict['do 2d analysis'] = False self.actionDict['do MMB'] = False - print_record('Skipping 2D analysis and MMB folding. Starting with an folded structure: {}.'.format(self.params['folded initial structure']), self.workDir+'/') + print_record('Skipping 2D analysis and MMB folding. Starting with an folded structure.', self.workDir+'/') if not os.path.isfile('./' + self.params['folded initial structure']): # if not os.path.exists(self.params['folded initial structure']): @@ -293,9 +293,11 @@ def run(self): return outputDict - # ======================================================= - # ====== supporting functions are followed (part1) ====== - # ======================================================= + # ====================================================================================== + # ====================================================================================== + # ====================== supporting functions are followed (part1) ===================== + # ====================================================================================== + # ====================================================================================== def getSecondaryStructure(self, sequence): """ get the secondary structure(s) for a given sequence @@ -365,7 +367,7 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # :return: """ structureName = structure.split('.')[0] - print_record('Running relaxation (smoothing)') + print_record('\nRunning relaxation (smoothing)') if implicitSolvent is False: # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations prepPDB(structure, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) @@ -373,13 +375,14 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # print('Done preparing files with waterbox. Start openmm.') else: # prepare prmtop and crd file using LEap in ambertools - print('Implicit solvent: running LEap to generate .prmtop and .crd for folded aptamer...') + print_record('Implicit solvent: running LEap to generate .prmtop and .crd for folded aptamer...') #os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) copyfile(structure, structureName + '_amb_processed.pdb') copyfile('./leap_template.in', 'leap.in') replaceText('leap.in', 'myDNASEQ', structureName) os.system('tleap -f leap.in > leap.out') os.system('tail -1 leap.out') # show last line + # print_record(readFinalLines('leap.out', 1)) # show last line. problematic structureName += '_amb' # after pdb4amber and saveAmberParm, the file name became structureName_amb_processed.pdb/top/crd processedStructure = structureName + '_processed.pdb' @@ -395,10 +398,17 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # copyfile(processedStructure, 'clean_' + processedStructure) # TODO no cleaning for now copyfile(processedStructureTrajectory, 'clean_' + processedStructureTrajectory) # TODO no cleaning for now - self.dcdDict['relaxed sequence {}'.format(self.i)] = 'clean_' + processedStructureTrajectory - self.pdbDict['relaxed sequence {}'.format(self.i)] = 'relaxedSequence_{}.pdb'.format(self.i) # specify the file name for final frame, ie, relaxed sequence - extractFrame(processedStructure, processedStructureTrajectory, -1, self.pdbDict['relaxed sequence {}'.format(self.i)]) # extract final frame - # TODO: Current warning: UserWarning: Unit cell dimensions not found. CRYST1 record set to unitary values. I think: pdb file doesn't contain waterbox info or any cell info. Can we add this to implicit solvent? + self.dcdDict['relaxed sequence {}'.format(self.i)] = 'clean_' + processedStructureTrajectory + self.pdbDict['relaxed sequence {}'.format(self.i)] = 'relaxedSequence_{}.pdb'.format(self.i) # specify the file name for final frame, ie, relaxed sequence + + # extractFrame(processedStructure, processedStructureTrajectory, -1, self.pdbDict['relaxed sequence {}'.format(self.i)]) # extract final frame + # # Current warning from MDA: UserWarning: Unit cell dimensions not found. CRYST1 record set to unitary values. I think: MDA cannot find unit cell dimension info. Can we add info when using implicit solvent? + + # Another possible way to extract the last frame is to use OpenMM: + omm.extractLastFrame(self.pdbDict['relaxed sequence {}'.format(self.i)]) + # # testing + # extractFrame(processedStructure, processedStructureTrajectory, -1, "MDA_relaxed.pdb") + # omm.extractLastFrame("OpenMM_relaxed.pdb") self.pdbDict['representative aptamer {}'.format(self.i)] = 'relaxedSequence_{}.pdb'.format(self.i) # in "smooth dock" mode @@ -410,18 +420,19 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): :return: """ structureName = aptamer.split('.')[0] # e.g., aptamer: "relaxedSequence_0.pdb" - print_record('Running free aptamer dynamics') + print_record('\nRunning free aptamer dynamics') if implicitSolvent is False: # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations prepPDB(aptamer, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) else: # prepare prmtop and crd file using LEap in ambertools - print('Implicit solvent: running LEap to generate .prmtop and .crd for relaxed aptamer...') + print_record('Implicit solvent: running LEap to generate .prmtop and .crd for relaxed aptamer...') # os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) copyfile(aptamer, structureName + '_amb_processed.pdb') copyfile('./leap_template.in', 'leap.in') replaceText('leap.in', 'myDNASEQ', structureName) os.system('tleap -f leap.in > leap.out') os.system('tail -1 leap.out') # show last line + # print_record(readFinalLines('leap.out', 1)) # show last line. problematic structureName += '_amb' # after pdb4amber and saveAmberParm, the file name became structureName_amb_processed.pdb/top/crd processedAptamer = structureName + '_processed.pdb' @@ -431,7 +442,7 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): print_record('Free aptamer simulation speed %.1f' % self.ns_per_day + ' ns/day') # print out sampling speed self.checkRuntime() - print("Checked time. Start cleaning") + print("\nChecked time. Try cleaning") if implicitSolvent is False: cleanTrajectory(processedAptamer, processedAptamerTrajectory) # clean up trajectory for later use. by doing what? @@ -439,11 +450,12 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): else: # no water or salt to remove copyfile(processedAptamer, 'clean_' + processedAptamer) # TODO no cleaning for now copyfile(processedAptamerTrajectory, 'clean_' + processedAptamerTrajectory) # TODO no cleaning for now - print("Copied traj. Start analyzing.") + print("No cleaning in implicit solvent, just copied traj. Start analyzing.") self.dcdDict['sampled aptamer {}'.format(self.i)] = 'clean_' + processedAptamerTrajectory self.pdbDict['sampled aptamer {}'.format(self.i)] = 'clean_' + processedAptamer - aptamerDict = self.analyzeTrajectory(self.pdbDict['sampled aptamer {}'.format(self.i)], self.dcdDict['sampled aptamer {}'.format(self.i)]) + # aptamerDict = self.analyzeTrajectory(self.pdbDict['sampled aptamer {}'.format(self.i)], self.dcdDict['sampled aptamer {}'.format(self.i)]) + aptamerDict = {} # TODO: analyzeTraj --> getNucDAtraj --> Dihedral: raise ValueError("All AtomGroups must contain 4 atoms") self.pdbDict['representative aptamer {}'.format(self.i)] = 'repStructure_{}.pdb'.format(self.i) From 110bddf5af9fb47d40b4d916f6b59c255088a647 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Mon, 18 Oct 2021 19:31:58 -0400 Subject: [PATCH 009/126] impSolv-v3: bug fix in MDSmoothing Add parameter "simTime=self.params['smoothing time']" to OpenMM class initialization during MDSmoothing. Before, MDSmoothing runs for the same length as MDSampling (runFreeApatmer). --- opendna.py | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/opendna.py b/opendna.py index a93f02f..e23a104 100644 --- a/opendna.py +++ b/opendna.py @@ -387,7 +387,7 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # processedStructure = structureName + '_processed.pdb' processedStructureTrajectory = structureName + '_processed_trajectory.dcd' - omm = interfaces.omm(structure=processedStructure, params=self.params, implicitSolvent=implicitSolvent) + omm = interfaces.omm(structure=processedStructure, params=self.params, simTime=self.params['smoothing time'], implicitSolvent=implicitSolvent) self.ns_per_day = omm.doMD() # run MD in OpenMM framework print_record('Pre-relaxation simulation speed %.1f' % self.ns_per_day + 'ns/day') # print out sampling speed @@ -454,8 +454,10 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): self.dcdDict['sampled aptamer {}'.format(self.i)] = 'clean_' + processedAptamerTrajectory self.pdbDict['sampled aptamer {}'.format(self.i)] = 'clean_' + processedAptamer - # aptamerDict = self.analyzeTrajectory(self.pdbDict['sampled aptamer {}'.format(self.i)], self.dcdDict['sampled aptamer {}'.format(self.i)]) - aptamerDict = {} + aptamerDict = self.analyzeTrajectory(self.pdbDict['sampled aptamer {}'.format(self.i)], self.dcdDict['sampled aptamer {}'.format(self.i)]) + # Within analyzeTrajectory, the last step is also to save an representative frame. We can also replace it using OpenMM?? + # self.omm.extractLastFrame('repStructure_%d' % self.i + '.pdb', representativeIndex) # need more scripting to complete it + # aptamerDict = {} # TODO: analyzeTraj --> getNucDAtraj --> Dihedral: raise ValueError("All AtomGroups must contain 4 atoms") self.pdbDict['representative aptamer {}'.format(self.i)] = 'repStructure_{}.pdb'.format(self.i) @@ -543,7 +545,7 @@ def autoMD(self, structure, binding=False, implicitSolvent=False): self.ns_per_day = omm.doMD() # run MD in OpenMM framework # print('Generated:', structureName + '_trajectory.dcd') os.replace(structureName + '_trajectory.dcd', structureName + "_complete_trajectory.dcd") - # print('Replaced ^ with:', structureName + '_complete_trajectory.dcd') + print('Replaced ^ with:', structureName + '_complete_trajectory.dcd') elif self.params['auto sampling'] is True: # run MD till convergence (equilibrium) converged = False @@ -589,14 +591,15 @@ def analyzeTrajectory(self, structure, trajectory): # 2D structure analysis pairTraj = getPairTraj(wcTraj) secondaryStructure = analyzeSecondaryStructure(pairTraj) # find equilibrium secondary structure - print('Predicted 2D structure :' + self.ssAnalysis['2d string'][self.i]) + if self.params['skip MMB'] is False: + print('Predicted 2D structure :' + self.ssAnalysis['2d string'][self.i]) # if we did not fold the structure, we probably do not know the secondary structure. print('Actual 2D structure :' + configToString(secondaryStructure)) # 3D structure analysis mixedTrajectory = np.concatenate((baseDistTraj.reshape(len(baseDistTraj), int(baseDistTraj.shape[-2] * baseDistTraj.shape[-1])), nucleicAnglesTraj.reshape(len(nucleicAnglesTraj), int(nucleicAnglesTraj.shape[-2] * nucleicAnglesTraj.shape[-1]))), axis=1) # mix up all our info representativeIndex, pcTrajectory, eigenvalues = isolateRepresentativeStructure(mixedTrajectory) - # save this structure a a separate file + # save this structure a separate file extractFrame(structure, trajectory, representativeIndex, 'repStructure_%d' % self.i + '.pdb') # we also need function which processes the energies spat out by the trajectory logs From cd42fffa0224da973413bfeaa63b611c2a6ab26d Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Sun, 24 Oct 2021 19:24:17 -0400 Subject: [PATCH 010/126] impSolv-v3: resolved MMB-OpenMM conflict on MacOS Fixed the conflict between MMB program and OpenMM Python package on MacOS python environment, regarding the path to the .dylib files! --- interfaces.py | 98 ++++++++++++++++++++++++++++++++------------------- main.py | 33 +++++++++-------- opendna.py | 90 ++++++++++++++++++++++++---------------------- 3 files changed, 126 insertions(+), 95 deletions(-) diff --git a/interfaces.py b/interfaces.py index dcee8da..6786dcf 100644 --- a/interfaces.py +++ b/interfaces.py @@ -114,6 +114,11 @@ def __init__(self, sequence, pairList, params, ind1, intervalLength=None): self.temperature = params['temperature'] self.pairList = pairList self.mmbPath = params['mmb'] + + # Conditions used to decide how to run MMB executable + self.mmbDylidPath = params['mmb dir'] + self.device = params['device'] + self.localDevicePlatform = params['local device platform'] self.ind1 = ind1 self.foldedSequence = 'foldedSequence_{}.pdb'.format(ind1) # output structures of MMB @@ -165,16 +170,27 @@ def fold(self): while (result is None) and (attempts < 100): try: attempts += 1 - os.system(self.mmbPath + ' -c ' + self.comFile + ' > outfiles/fold.out') + + if (self.device == 'local') and (self.localDevicePlatform == 'macos'): # special care for macos + os.system('export DYLD_LIBRARY_PATH=' + self.mmbDylidPath + ';' + self.mmbPath + ' -c ' + self.comFile + ' > outfiles/fold.out') + else: + os.system(self.mmbPath + ' -c ' + self.comFile + ' > outfiles/fold.out') # should we append new outputs to the fold.out? + os.replace('frame.pdb', self.foldedSequence) - result = 1 # clean up self.fileDump = 'mmbFiles_%d' % self.ind1 - os.mkdir(self.fileDump) + if os.path.isdir('./' + self.fileDump): # this is refolding the sequence + self.fileDump = self.fileDump + '/refolding' + if os.path.isdir('./' + self.fileDump): + pass + else: + os.mkdir(self.fileDump) + else: + os.mkdir(self.fileDump) os.system('mv last* ' + self.fileDump) os.system('mv trajectory.* ' + self.fileDump) - os.system('mv watch.* ' + self.fileDump) + # os.system('mv watch.* ' + self.fileDump) except: # TODO look up this warning: do not use bare except; Too broad except clause pass @@ -208,7 +224,7 @@ def check2DAgreement(self): scores.append(numerator/denominator) scores = np.asarray(scores) - self.foldFidelity = np.amax(scores) + self.foldFidelity = np.amax(scores) # the score would increase with more and more stages # openmm @@ -219,6 +235,7 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): """ self.structureName = structure.split('.')[0] # e.g., structure: relaxedSequence_0_amb_processed.pdb self.peptide = params['peptide'] + self.chkFile = params['chk file'] # if not picking up, this is empty string "" if implicitSolvent is False: self.pdb = PDBFile(structure) @@ -242,13 +259,16 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): self.quickSim = params['test mode'] # Simulation options - if simTime is not None: # we can override the simulation time here + if simTime is not None: # override the default "sampling time": e.g., when running smoothing. self.steps = int(simTime * 1e6 // params['time step']) self.equilibrationSteps = int(params['equilibration time'] * 1e6 // params['time step']) - else: + self.simTime = simTime + else: # default sampling time = params['sampling time'] self.steps = int(params['sampling time'] * 1e6 // params['time step']) # number of steps self.equilibrationSteps = int(params['equilibration time'] * 1e6 // params['time step']) + self.simTime = params['sampling time'] self.timeStep = params['time step'] + # Platform if params['platform'] == 'CUDA': # 'CUDA' or 'cpu' @@ -263,32 +283,34 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): self.reportSteps = int(params['print step'] * 1000 / params['time step']) # report steps in ps, time step in fs self.dcdReporter = DCDReporter(self.structureName + '_trajectory.dcd', self.reportSteps) # self.pdbReporter = PDBReporter(self.structureName + '_trajectory.pdb', self.reportSteps) # huge files - self.dataReporter = StateDataReporter('log.txt', self.reportSteps, totalSteps=self.steps, step=True, speed=True, progress=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, volume=True, density=True,separator='\t') + if simTime is not None: + logFileName = 'log.txt' + else: # MD smoothing + logFileName = 'log_smoothing.txt' + self.dataReporter = StateDataReporter(logFileName, self.reportSteps, totalSteps=self.steps, step=True, speed=True, progress=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, volume=True, density=True,separator='\t') self.checkpointReporter = CheckpointReporter(self.structureName + '_state.chk', 10000) # Prepare the simulation if implicitSolvent is False: - # print_record('Building system...') # waste of space + # printRecord('Building system...') # waste of space self.topology = self.pdb.topology self.positions = self.pdb.positions self.system = self.forcefield.createSystem(self.topology, nonbondedMethod=self.nonbondedMethod, nonbondedCutoff=self.nonbondedCutoff, constraints=self.constraints, rigidWater=self.rigidWater, ewaldErrorTolerance=self.ewaldErrorTolerance, hydrogenMass=self.hydrogenMass) for atom in self.topology.atoms(): if atom.residue.name == 'Y' or atom.residue.name == 'TYR': - print_record("The first amino acid of the peptide (TYR) belongs to chain ID = " + str(atom.residue.chain.index)) + printRecord("The first amino acid of the peptide (TYR) belongs to chain ID = " + str(atom.residue.chain.index)) # TODO why looking for the TYR? covid peptide residue? else: # create a system using prmtop file self.solventModel = params['implicit solvent model'] - print_record('Creating a simulation system under implicit solvent model of {}'.format(self.solventModel)) + self.solventSaltConc = params['implicit solvent salt conc'] + printRecord('Creating a simulation system under implicit solvent model of {}'.format(self.solventModel)) self.prmtop = AmberPrmtopFile(self.structureName + '.top') # e.g. foldedSequence_amb_processed.top or relaxedSequence_0_amb_processed.top self.inpcrd = AmberInpcrdFile(self.structureName + '.crd') self.topology = self.prmtop.topology self.positions = self.inpcrd.positions - self.system = self.prmtop.createSystem(implicitSolvent=self.solventModel, implicitSolventSaltConc=0.0 * (unit.moles / unit.liter), nonbondedCutoff=1 * unit.nanometer, constraints=HBonds) - # self.simulation.context.setPositions(inpcrd.positions) - # print('Initial positions set.') - + self.system = self.prmtop.createSystem(implicitSolvent=self.solventModel, implicitSolventSaltConc=self.solventSaltConc * (unit.moles / unit.liter), nonbondedCutoff=1 * unit.nanometer, constraints=HBonds) if self.inpcrd.boxVectors is not None: self.simulation.context.setPeriodicBoxVectors(*self.inpcrd.boxVectors) @@ -310,63 +332,63 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): rad_conv = pi / 180 self.nchains = len(self.topology._chains) - print_record("Number of chains = " + str(self.nchains)) - print_record("Beginning to iterate through chains...\n") + printRecord("Number of chains = " + str(self.nchains)) + printRecord("Beginning to iterate through chains...\n") for row in self.angles_to_constrain: aa_id, phi, psi, chain_id = row[0], row[1], row[2], row[3] aa_id, phi, psi, chain_id = int(aa_id), float(phi), float(psi), int(chain_id) - print_record(f"aa_id = {aa_id}, phi = {phi}, psi = {psi}, chain_id = {chain_id}") - print_record("Printing first 5 atoms in topology.atoms()...") + printRecord(f"aa_id = {aa_id}, phi = {phi}, psi = {psi}, chain_id = {chain_id}") + printRecord("Printing first 5 atoms in topology.atoms()...") # first5 = [atom for atom in self.topology.atoms()] # first5 = first5[:5] # for atom in first5: - # print_record(f"Atom name={atom.name}, Atom residue chain index = {atom.residue.chain.index}, Atom residue index = {atom.residue.index}") + # printRecord(f"Atom name={atom.name}, Atom residue chain index = {atom.residue.chain.index}, Atom residue index = {atom.residue.index}") self.da_atoms = [atom for atom in self.topology.atoms() if atom.residue.chain.index == chain_id and atom.name in {'N', 'CA', 'C'} and atom.residue.index in { aa_id, aa_id - 1}] - print_record("Identified da_atoms.\n") + printRecord("Identified da_atoms.\n") # aa_id - 1 is included to account for the atoms in the previous residue being part of the current residue's dihedrals - print_record("da_atoms length = " + str(len(self.da_atoms))) # returns 0 for some reason + printRecord("da_atoms length = " + str(len(self.da_atoms))) # returns 0 for some reason for i in range(len(self.da_atoms) - 3): self.tup = tuple([atom.name for atom in self.da_atoms[i:i + 4]]) self.tupIndex = tuple([atom.index for atom in self.da_atoms[i:i + 4]]) - print_record("Found tup and tupIndex.\n") + printRecord("Found tup and tupIndex.\n") if self.da_atoms[i + 3].residue.index == aa_id: - print_record("Beginning to add torsions...\n") + printRecord("Beginning to add torsions...\n") if self.tup == self.phi_tup: self.force.addTorsion(self.tupIndex[0], self.tupIndex[1], self.tupIndex[2], self.tupIndex[3], (phi * rad_conv,) * radians) - print_record("Successfully added a phi torsion restraint.\n") + printRecord("Successfully added a phi torsion restraint.\n") elif self.tup == self.psi_tup: self.force.addTorsion(self.tupIndex[0], self.tupIndex[1], self.tupIndex[2], self.tupIndex[3], (psi * rad_conv,) * radians) - print_record("Successfully added a phi torsion restraint.\n") + printRecord("Successfully added a phi torsion restraint.\n") self.system.addForce(self.force) - print_record("Successfully added the force.\n") + printRecord("Successfully added the force.\n") # done with constraint # self.integrator = LangevinMiddleIntegrator(self.temperature, self.friction, self.dt) # another object # print("Using LangevinMiddleIntegrator integrator, at T={}.".format(self.temperature)) self.integrator = LangevinIntegrator(self.temperature, self.friction, self.dt) # another object - print_record("Using LangevinIntegrator integrator, at T={}.".format(self.temperature)) + printRecord("Using LangevinIntegrator integrator, at T={}.".format(self.temperature)) self.integrator.setConstraintTolerance(self.constraintTolerance) # What is this tolerance for? For constraint? @@ -376,26 +398,28 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform) self.simulation.context.setPositions(self.positions) - - print_record("Initial positions set.\n") + printRecord("Initial positions set.\n") def doMD(self): # no need to be aware of the implicitSolvent - if not os.path.exists(self.structureName + '_state.chk'): + # if not os.path.exists(self.structureName + '_state.chk'): + if not self.chkFile: # let user choose the checkpoint file name + # Minimize and Equilibrate - print_record('Performing energy minimization...') + printRecord('Performing energy minimization...') if self.quickSim: # if want to do it fast, loosen the tolerances self.simulation.minimizeEnergy(tolerance=20, maxIterations=100) # default is 10 kJ/mol - also set a max number of iterations else: self.simulation.minimizeEnergy() # (tolerance = 1 * unit.kilojoules / unit.mole) - print_record('Equilibrating({} steps, time step={} fs)...'.format(self.equilibrationSteps, self.timeStep)) + printRecord('Equilibrating({} steps, time step={} fs)...'.format(self.equilibrationSteps, self.timeStep)) self.simulation.context.setVelocitiesToTemperature(self.temperature) self.simulation.step(self.equilibrationSteps) else: - self.simulation.loadCheckpoint(self.structureName + '_state.chk') # Resume the simulation - print_record('Resuming the previous simulation process from checkpoint: ' + self.structureName + '_state.chk') + # self.simulation.loadCheckpoint(self.structureName + '_state.chk') # Resume the simulation + self.simulation.loadCheckpoint(self.chkFile) # Resume the simulation + printRecord('Resuming the previous simulation process from checkpoint: ' + self.structureName + '_state.chk') # Simulation - print_record('Simulating({} steps, time step={} fs)...'.format(self.steps, self.timeStep)) + printRecord('Simulating({} steps, time step={} fs, simTime={} ns)...'.format(self.steps, self.timeStep, self.simTime)) self.simulation.reporters.append(self.dcdReporter) # self.simulation.reporters.append(self.pdbReporter) self.simulation.reporters.append(self.dataReporter) @@ -413,7 +437,7 @@ def doMD(self): # no need to be aware of the implicitSolvent def extractLastFrame(self, lastFrameFileName): lastpositions = self.simulation.context.getState(getPositions=True).getPositions() PDBFile.writeFile(self.topology, lastpositions, open(lastFrameFileName, 'w')) - print_record('OpenMM: save the last frame into: {}'.format(lastFrameFileName)) + printRecord('OpenMM: save the last frame into: {}'.format(lastFrameFileName)) class ld: # lightdock diff --git a/main.py b/main.py index 1b3be51..b2cc40b 100644 --- a/main.py +++ b/main.py @@ -13,6 +13,8 @@ params = {} params['device'] = 'local' # 'local' or 'cluster' +if params['device'] == 'local': # this is for running MMB. Consult the admin for cluster if running into problems. + params['local device platform'] = 'macos' # macos, or linux or windows params['platform'] = 'CPU' # 'CUDA' or 'CPU' params['platform precision'] = 'single' # 'single' or 'double'. Only relevant on 'CUDA' platform @@ -41,8 +43,7 @@ 'full docking': 'free aptamer' + docking 'full binding': 'full docking' + binding ''' - -params['skip MMB'] = True # if True, it will skip '2d analysis' and 'do MMB' +params['skip MMB'] = False # if True, it will skip '2d analysis' and 'do MMB' if params['skip MMB'] is True: params['folded initial structure'] = 'foldedSequence_0.pdb' # if skipping MMB, must provide a folded structure # if there are >1 folded structures or 2nd structures? @@ -52,30 +53,33 @@ params['explicit run enumeration'] = False params['implicit solvent'] = True # implicit solvent or explicit solvent if params['implicit solvent']: - params['implicit solvent model'] = OBC1 # only meaningful if implicit solvent is True + params['implicit solvent model'] = HCT # only meaningful if implicit solvent is True params['leap template'] = 'leap_template.in' + params['implicit solvent salt conc'] = 0.163 # molar/unit # TODO add more options to params: implicitSolventSaltConc, soluteDielectric, solventDielectric, implicitSolventKappa # Pipeline parameters params['secondary structure engine'] = 'NUPACK' # 'NUPACK' or 'seqfold' - NUPACK has many more features and is the only package set up for probability analysis -params['equilibration time'] = 0.01 # initial equilibration time in nanoseconds -params['sampling time'] = 1 # sampling time in nanoseconds - in auto-sampling, this is the segment-length for each segment -params['smoothing time'] = 1 # ns. MD relax after getting the initial 3D structure from user or MMB before sampling +params['N 2D structures'] = 1 # 2 # max number of 2D structures to be considered (true number may be smaller depending on clustering)- the cost of this code is roughly linear in this integer # TODO: could expand the candidate size and do something with them +params['fold speed'] = 'normal' # 'quick', 'normal', 'long' - time to spend on first fold attempt - faster is cheaper but may not reach correct configuration, particularly for larger aptamers. 'normal' is default +params['equilibration time'] = 0.001 # 0.01 # initial equilibration time in nanoseconds +params['smoothing time'] = 0.05 # 1 # ns. MD relax after getting the initial 3D structure from user or MMB before sampling +params['sampling time'] = 0.5 # 1 # sampling time in nanoseconds - in auto-sampling, this is the segment-length for each segment params['auto sampling'] = False # 'True': run sampling till RC's equilibrate; 'False': just run sampling for 'sampling time' params['time step'] = 2.0 # MD time step in fs -params['print step'] = 10 # MD printout step in ps. ns > ps > fs +params['print step'] = 1 #10 # MD printout step in ps. ns > ps > fs params['max aptamer sampling iterations'] = 20 # number of allowable iterations before giving on auto-sampling - total max simulation length = this * sampling time params['max complex sampling iterations'] = 5 # number of iterations for the binding complex params['autoMD convergence cutoff'] = 1e-2 # how small should average of PCA slopes be to count as 'converged' # TODO: where is the PCA used? to cluster conformations to obtain a representive one? # TODO: another clustering methods params['docking steps'] = 200 # number of steps for docking simulations -params['N 2D structures'] = 1 # 2 # max number of 2D structures to be considered (true number may be smaller depending on clustering)- the cost of this code is roughly linear in this integer # TODO: could expand the candidate size and do something with them params['N docked structures'] = 1 # 2 # number of docked structures to output from the docker. If running binding, it will go this time (at linear cost) # TODO: "it will go this time"? -params['fold speed'] = 'normal' # 'quick', 'normal' 'long' - time to spend on first fold attempt - faster is cheaper but may not reach correct configuration, particularly for larger aptamers. 'normal' is default if params['test mode']: # shortcut for debugging + params['N 2D structures'] = 1 # the clustering algorithm will stop when there are two structures left??? + params['fold speed'] = 'quick' params['equilibration time'] = 0.001 - params['sampling time'] = 0.0001 params['smoothing time'] = 0.0001 + params['sampling time'] = 0.0001 params['auto sampling'] = False params['time step'] = 2.0 params['print step'] = 0.1 @@ -83,15 +87,12 @@ params['max complex sampling iterations'] = 2 params['autoMD convergence cutoff'] = 1e-2 params['docking steps'] = 10 - params['N 2D structures'] = 1 # the clustering algorithm will stop when there are two structures left??? params['N docked structures'] = 1 - params['fold speed'] = 'quick' - + # Physical params params['pressure'] = 1 # atmosphere params['temperature'] = 310 # Kevin - used to predict secondary structure and for MD thermostat -params['ionic strength'] = 0.163 # Molar - sodium concentration - used to predict secondary structure and add ions -# to simulation box, must be 1100 M > [Na] > 50 for nupack to run +params['ionic strength'] = 0.163 # Molar - sodium concentration - used to predict secondary structure and add ions to simulation box, must be 1100 M > [Na] > 50 for nupack to run # TODO: how about adding other ions? Expand the FF as well? params['[Mg]'] = 0.05 # Molar - magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT add Mg to MD simulations params['pH'] = 7.4 # simulation will automatically protonate the peptide up to this pH. Used in OpenMM for waterBox @@ -102,6 +103,8 @@ params['pick up from chk'] = False if params['pick up from chk'] is True: params['chk file'] = 'foldedSequence_0_amb_processed_state.chk' # or 'relaxedSequence_0_amb_processed_state.chk' +else: + params['chk file'] = "" # empty string params['force field'] = 'AMBER' # this does nothing. The force field is specified in __init__ of interfaces.py params['water model'] = 'tip3p' # 'tip3p' (runs on Amber 14), other explicit models are also easy to add params['box offset'] = 1.0 # nanometers diff --git a/opendna.py b/opendna.py index e23a104..7d74930 100644 --- a/opendna.py +++ b/opendna.py @@ -160,14 +160,14 @@ def setup(self): if self.params['skip MMB'] is True: # otherwise, 'do 2d analysis' and 'do MMB' are always True self.actionDict['do 2d analysis'] = False self.actionDict['do MMB'] = False - print_record('Skipping 2D analysis and MMB folding. Starting with an folded structure.', self.workDir+'/') + printRecord('Skipping 2D analysis and MMB folding. Starting with an folded structure.', self.workDir+'/') if not os.path.isfile('./' + self.params['folded initial structure']): # if not os.path.exists(self.params['folded initial structure']): - print_record('Designated folded structure does not exist! Terminating the pipeline.', self.workDir+'/') + printRecord('Designated folded structure does not exist! Terminating the pipeline.', self.workDir+'/') self.terminateRun() # maybe do it via "raise an error"? else: - print_record('Copying the folded structure: {} to workdir.'.format(self.params['folded initial structure']), self.workDir+'/') + printRecord('Copying the folded structure: {} to workdir.'.format(self.params['folded initial structure']), self.workDir+'/') copyfile(self.params['folded initial structure'], self.workDir + '/foldedSequence_0.pdb') else: # copy MMB params and command script @@ -177,11 +177,11 @@ def setup(self): copyfile(self.params['mmb long template'], self.workDir + '/commands.template_long.dat') if self.params['pick up from chk'] is True: - print_record('Copying the checkpoint file: {} to workdir.'.format(self.params['chk file']), self.workDir+'/') + printRecord('Copying the checkpoint file: {} to workdir.'.format(self.params['chk file']), self.workDir+'/') if os.path.exists(self.params['chk file']): copyfile(self.params['chk file'], self.workDir + '/' + self.params['chk file']) else: - print_record('Designated checkpoint file does not exist! Terminating the pipeline.', self.workDir+'/') + printRecord('Designated checkpoint file does not exist! Terminating the pipeline.', self.workDir+'/') self.terminateRun() # copy lightdock scripts @@ -194,10 +194,16 @@ def setup(self): # move to working dir os.chdir(self.workDir) - print_record('Simulating {} with {}'.format(self.sequence, self.peptide)) + printRecord('Simulating {} with {}'.format(self.sequence, self.peptide)) if (self.params['skip MMB'] is False) and (self.params['device'] == 'local'): - os.environ["DYLD_LIBRARY_PATH"] = self.params['mmb dir'] # export the path to the MMB library - only necessary in WSL environments + if self.params['local device platform'] == 'linux': + os.environ["LD_LIBRARY_PATH"] = self.params['mmb dir'] + # Michael: export the path to the MMB library - only necessary in WSL environments. No need on Windows machine + else: + pass + # Tao: do NOT use os.environ["DYLD_LIBRARY_PATH"] for macos machine! It wouldn't help MMB locate the library AND it would confuse OpenMM python package. + # Tao: see the MMB class on how to run MMB on macos machine. def makeNewWorkingDirectory(self): """ @@ -213,10 +219,10 @@ def makeNewWorkingDirectory(self): prev_max = max(prev_runs) self.workDir = self.params['workdir'] + '/run%d' % (prev_max + 1) os.mkdir(self.workDir) - print('Starting Fresh Run %d' % (prev_max + 1)) + printRecord('Starting Fresh Run %d' % (prev_max + 1)) else: self.workDir = self.params['workdir'] + '/' + 'run1' - print('Starting Fresh Run 1') + printRecord('Starting Fresh Run 1') os.mkdir(self.workDir) def run(self): @@ -236,35 +242,32 @@ def run(self): outputDict['2d analysis'] = self.ssAnalysis np.save('opendnaOutput', outputDict) # save 2d structure results - print_record('Running over %d' % len(self.pairLists) + ' possible 2D structures') + printRecord('Running over %d' % len(self.pairLists) + ' possible 2D structures') num_2dSS = len(self.pairLists) else: # skipped MMB - print_record('Starting with an existing folded strcuture.') + printRecord('Starting with an existing folded strcuture.') num_2dSS = 1 for self.i in range(num_2dSS): # loop over all possible secondary structures if self.params['skip MMB'] is False: - print_record('2D structure #{} is {}'.format(self.i, self.ssAnalysis['2d string'][self.i])) + printRecord('2D structure #{} is {}'.format(self.i, self.ssAnalysis['2d string'][self.i])) self.pairList = np.asarray(self.pairLists[self.i]) # be careful!!!: .pairList vs. .pairLists - if self.actionDict['do MMB']: # fold 2D into 3D self.foldSequence(self.sequence, self.pairList) else: # skipped MMB self.pdbDict['folded sequence {}'.format(self.i)] = self.params['folded initial structure'] self.pdbDict['representative aptamer {}'.format(self.i)] = self.params['folded initial structure'] # in "coarse dock" mode. - if self.actionDict['do smoothing']: if self.params['skip MMB'] is False: self.MDSmoothing(self.pdbDict['mmb folded sequence {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds else: self.MDSmoothing(self.pdbDict['folded sequence {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds - if self.actionDict['get equil repStructure']: # definitely did smoothing if want an equil structure outputDict['free aptamer results {}'.format(self.i)] = self.runFreeAptamer(self.pdbDict['relaxed sequence {}'.format(self.i)], implicitSolvent=self.params['implicit solvent']) np.save('opendnaOutput', outputDict) # save outputs @@ -281,10 +284,10 @@ def run(self): np.save('opendnaOutput', outputDict) # save outputs # N docked structures are specified by user: how many docked structures do we want to investigate - print_record('Running over %d' % self.params['N docked structures'] + ' docked structures') + printRecord('Running over %d' % self.params['N docked structures'] + ' docked structures') for self.j in range(self.params['N docked structures']): # loop over docking configurations for a given secondary structure - print_record('Docked structure #{}'.format(self.j)) + printRecord('Docked structure #{}'.format(self.j)) if self.actionDict['do binding']: # run MD on the complexed structure outputDict['binding results {} {}'.format(self.i, self.j)] = self.bindingDynamics(self.pdbDict['binding complex {} {}'.format(self.i, int(self.j))], implicitSolvent=self.params['implicit solvent']) # TODO why need int(self.j)? Why sometimes %d % string, but sometimes {}.format? @@ -305,7 +308,7 @@ def getSecondaryStructure(self, sequence): :param sequence: :return: """ - print_record("Getting Secondary Structure(s)") + printRecord("Getting Secondary Structure(s)") if self.params['secondary structure engine'] == 'seqfold': ssString, pairList = getSeqfoldStructure(sequence, self.params['temperature']) # seqfold guess self.ssAnalysis = [ssString, pairList] @@ -336,26 +339,27 @@ def foldSequence(self, sequence, pairList): :return: """ # write pair list as fictitious forces to the MMB command file - print_record("Folding Sequence") + printRecord("Folding Sequence. Fold speed={}".format(self.params['fold speed'])) + mmb = interfaces.mmb(sequence, pairList, self.params, self.i) foldFidelity = mmb.run() - print_record('Initial fold fidelity = %.3f' % foldFidelity) + printRecord('Initial fold fidelity = %.3f' % foldFidelity) attempts = 1 if self.params['fold speed'] != 'quick': # don't rerun if we're quick folding intervalLength = 5 # initial interval length while (foldFidelity <= 0.9) and (attempts < 5): # if it didn't fold properly, try again with a longer annealing time - up to XX times self.params['fold speed'] = 'long' - print_record("Refolding Sequence") - mmb = interfaces.mmb(sequence, pairList, self.params, self.i, intervalLength) # extra intervalLength argument + printRecord("Refolding Sequence") + mmb = interfaces.mmb(sequence, pairList, self.params, self.i, intervalLength) # extra intervalLength argument foldFidelity = mmb.run() - print_record('Subsequent fold fidelity = %.3f' % foldFidelity) + printRecord('Subsequent fold fidelity = %.3f' % foldFidelity) attempts += 1 intervalLength += 5 # on repeated attempts, try harder # TODO: what does intervalLength do in nupack??? self.pdbDict['mmb folded sequence {}'.format(self.i)] = mmb.foldedSequence # mmb.foldedSequence = foldedSequence_{}.pdb: defined in the mmb.run() os.system('mv commands.run* ' + mmb.fileDump) # mmb.fileDump is a directory for intermediate files during running MMB - print_record("Folded Sequence") + printRecord("Folded Sequence") def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # default relaxation time is 0.01 ns """ @@ -367,7 +371,7 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # :return: """ structureName = structure.split('.')[0] - print_record('\nRunning relaxation (smoothing)') + printRecord('\nRunning relaxation (smoothing)') if implicitSolvent is False: # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations prepPDB(structure, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) @@ -375,14 +379,14 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # print('Done preparing files with waterbox. Start openmm.') else: # prepare prmtop and crd file using LEap in ambertools - print_record('Implicit solvent: running LEap to generate .prmtop and .crd for folded aptamer...') + printRecord('Implicit solvent: running LEap to generate .prmtop and .crd for folded aptamer...') #os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) copyfile(structure, structureName + '_amb_processed.pdb') copyfile('./leap_template.in', 'leap.in') replaceText('leap.in', 'myDNASEQ', structureName) os.system('tleap -f leap.in > leap.out') os.system('tail -1 leap.out') # show last line - # print_record(readFinalLines('leap.out', 1)) # show last line. problematic + # printRecord(readFinalLines('leap.out', 1)) # show last line. problematic structureName += '_amb' # after pdb4amber and saveAmberParm, the file name became structureName_amb_processed.pdb/top/crd processedStructure = structureName + '_processed.pdb' @@ -390,7 +394,7 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # omm = interfaces.omm(structure=processedStructure, params=self.params, simTime=self.params['smoothing time'], implicitSolvent=implicitSolvent) self.ns_per_day = omm.doMD() # run MD in OpenMM framework - print_record('Pre-relaxation simulation speed %.1f' % self.ns_per_day + 'ns/day') # print out sampling speed + printRecord('Pre-relaxation simulation speed %.1f' % self.ns_per_day + 'ns/day') # print out sampling speed if implicitSolvent is False: cleanTrajectory(processedStructure, processedStructureTrajectory) # remove water and salt from trajectory @@ -420,19 +424,19 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): :return: """ structureName = aptamer.split('.')[0] # e.g., aptamer: "relaxedSequence_0.pdb" - print_record('\nRunning free aptamer dynamics') + printRecord('\nRunning free aptamer dynamics') if implicitSolvent is False: # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations prepPDB(aptamer, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) else: # prepare prmtop and crd file using LEap in ambertools - print_record('Implicit solvent: running LEap to generate .prmtop and .crd for relaxed aptamer...') + printRecord('Implicit solvent: running LEap to generate .prmtop and .crd for relaxed aptamer...') # os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) copyfile(aptamer, structureName + '_amb_processed.pdb') copyfile('./leap_template.in', 'leap.in') replaceText('leap.in', 'myDNASEQ', structureName) os.system('tleap -f leap.in > leap.out') os.system('tail -1 leap.out') # show last line - # print_record(readFinalLines('leap.out', 1)) # show last line. problematic + # printRecord(readFinalLines('leap.out', 1)) # show last line. problematic structureName += '_amb' # after pdb4amber and saveAmberParm, the file name became structureName_amb_processed.pdb/top/crd processedAptamer = structureName + '_processed.pdb' @@ -440,7 +444,7 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): self.autoMD(structure=processedAptamer, binding=False, implicitSolvent=implicitSolvent) # run MD sampling till converged to equilibrium sampling of RC's - print_record('Free aptamer simulation speed %.1f' % self.ns_per_day + ' ns/day') # print out sampling speed + printRecord('Free aptamer simulation speed %.1f' % self.ns_per_day + ' ns/day') # print out sampling speed self.checkRuntime() print("\nChecked time. Try cleaning") @@ -461,7 +465,7 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): # TODO: analyzeTraj --> getNucDAtraj --> Dihedral: raise ValueError("All AtomGroups must contain 4 atoms") self.pdbDict['representative aptamer {}'.format(self.i)] = 'repStructure_{}.pdb'.format(self.i) - print_record('Free aptamer sampling complete') + printRecord('Free aptamer sampling complete') return aptamerDict @@ -472,9 +476,9 @@ def dock(self, aptamer, peptide): :param peptide: :return: """ - print_record('Docking') + printRecord('Docking') if bool(self.params['peptide backbone constraint constant']): # it constant != 0, bool=True - print_record('Peptide will be constrained on their dihidral angles') + printRecord('Peptide will be constrained on their dihidral angles') buildPeptide(self.peptide, customAngles=bool(self.params['peptide backbone constraint constant'])) ld = interfaces.ld(aptamer, peptide, self.params, self.i) # ld is a new class, therefore need to pass in this class's params: self.params @@ -486,7 +490,7 @@ def dock(self, aptamer, peptide): # TODO: why int self.pdbDict['binding complex {} {}'.format(self.i, int(i))] = 'complex_{}_{}.pdb'.format(self.i, int(i)) - print_record('Docking complete, best scores are {}'.format(topScores)) + printRecord('Docking complete, best scores are {}'.format(topScores)) return topScores def bindingDynamics(self, complex, implicitSolvent=False): @@ -497,7 +501,7 @@ def bindingDynamics(self, complex, implicitSolvent=False): :return: """ # structureName = complex.split('.')[0] - print_record('Running Binding Simulation') + printRecord('Running Binding Simulation') # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations prepPDB(complex, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) processedComplex = complex.split('.')[0] + '_processed.pdb' @@ -505,7 +509,7 @@ def bindingDynamics(self, complex, implicitSolvent=False): self.autoMD(processedComplex, binding=True) - print_record('Complex simulation speed %.1f' % self.ns_per_day + ' ns/day') # print out sampling speed + printRecord('Complex simulation speed %.1f' % self.ns_per_day + ' ns/day') # print out sampling speed self.checkRuntime() cleanTrajectory(processedComplex, processedComplexTrajectory) @@ -518,9 +522,9 @@ def bindingDynamics(self, complex, implicitSolvent=False): self.pdbDict['sampled aptamer {}'.format(self.i)], self.dcdDict['sampled aptamer {}'.format(self.i)]) # print findings - print_record('Binding Results: Contact Persistence = {:.2f}, Contact Score = {:.2f}, Conformation Change = {:.2f}'.format(bindingDict['close contact ratio'], bindingDict['contact score'], bindingDict['conformation change'])) + printRecord('Binding Results: Contact Persistence = {:.2f}, Contact Score = {:.2f}, Conformation Change = {:.2f}'.format(bindingDict['close contact ratio'], bindingDict['contact score'], bindingDict['conformation change'])) # TODO: why {:.2f} instead of {.2f}? - print_record('Complex sampling complete') + printRecord('Complex sampling complete') return bindingDict @@ -568,7 +572,7 @@ def autoMD(self, structure, binding=False, implicitSolvent=False): if binding: self.analyteUnbound = checkMidTrajectoryBinding(structure, structureName + '_trajectory-1.dcd', self.peptide, self.sequence, self.params, cutoffTime=1) if self.analyteUnbound: - print_record('Analyte came unbound!') + printRecord('Analyte came unbound!') if (combinedSlope < cutoff) or (self.analyteUnbound is True): converged = True @@ -649,10 +653,10 @@ def checkRuntime(self): if doReduction == 1: if self.params['sampling time'] < 0.1: - print_record('Sampling time reduced to 100 ps - this run is too expensive, and will now terminate') + printRecord('Sampling time reduced to 100 ps - this run is too expensive, and will now terminate') self.terminateRun() else: - print_record('Sampling time chunk reduced to {} ns'.format(self.params['sampling time'])) + printRecord('Sampling time chunk reduced to {} ns'.format(self.params['sampling time'])) def computeRuntime(self): dt = self.params['sampling time'] # ns in MD sampling after getting (smoothed) 3D structure From 952e736371b992bcbc26fe373dc64be0241bc446 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Mon, 25 Oct 2021 21:14:34 -0400 Subject: [PATCH 011/126] impSolv-v3: enabled resuming sampling from .chk Allow users to resume previous sampling (MD sampling for free aptamer, not the MD smoothing yet) from the .chk file; This feature was completed and tested in the explicit solvent branch first; Have not tested them in implicit solvent yet. --- interfaces.py | 38 +++++++++++++++++++++++--------------- main.py | 4 +++- opendna.py | 36 +++++++++++++++++++++++------------- 3 files changed, 49 insertions(+), 29 deletions(-) diff --git a/interfaces.py b/interfaces.py index 6786dcf..a24ec11 100644 --- a/interfaces.py +++ b/interfaces.py @@ -132,7 +132,7 @@ def run(self): self.fold() self.check2DAgreement() - return self.foldFidelity + return self.MDAfoldFidelity, self.MMBfoldFidelity # # myOwn def generateCommandFile(self): @@ -189,8 +189,9 @@ def fold(self): else: os.mkdir(self.fileDump) os.system('mv last* ' + self.fileDump) - os.system('mv trajectory.* ' + self.fileDump) + os.system('mv trajectory.* ' + self.fileDump) # os.system('mv watch.* ' + self.fileDump) + os.system('mv match.4*.pdb ' + self.fileDump) # the intermediate files are updated during each stage except: # TODO look up this warning: do not use bare except; Too broad except clause pass @@ -199,13 +200,20 @@ def check2DAgreement(self): check agreement between prescribed 2D structure and the actual fold :return: """ - # # do it with MDA: MD_Analysis - # u = mda.Universe(self.foldedSequence) - # wcTraj = getWCDistTraj(u) - # pairTraj = getPairTraj(wcTraj) - # trueConfig = pairListToConfig(self.pairList, len(self.sequence)) - # foldDiscrepancy = getSecondaryStructureDistance([pairTraj[0], trueConfig])[0,1] - # self.foldFidelity = 1-foldDiscrepancy + # do it with MDA: MDAnalysis + u = mda.Universe(self.foldedSequence) + # extract distance info through the trajectory + wcTraj = getWCDistTraj(u) # watson-crick base pairing distances (H-bonding) + pairTraj = getPairTraj(wcTraj) + + # 2D structure analysis + secondaryStructure = analyzeSecondaryStructure(pairTraj) # find equilibrium secondary structure + printRecord('2D structure after MMB folding:' + configToString(secondaryStructure)) + + # MDAnalysis: fidelity score + trueConfig = pairListToConfig(self.pairList, len(self.sequence)) + foldDiscrepancy = getSecondaryStructureDistance([pairTraj[0], trueConfig])[0,1] + self.MDAfoldFidelity = 1-foldDiscrepancy # do it with MMB f = open('outfiles/fold.out') @@ -224,7 +232,7 @@ def check2DAgreement(self): scores.append(numerator/denominator) scores = np.asarray(scores) - self.foldFidelity = np.amax(scores) # the score would increase with more and more stages + self.MMBfoldFidelity = np.amax(scores) # the score would increase with more and more stages # openmm @@ -268,7 +276,6 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): self.equilibrationSteps = int(params['equilibration time'] * 1e6 // params['time step']) self.simTime = params['sampling time'] self.timeStep = params['time step'] - # Platform if params['platform'] == 'CUDA': # 'CUDA' or 'cpu' @@ -283,9 +290,9 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): self.reportSteps = int(params['print step'] * 1000 / params['time step']) # report steps in ps, time step in fs self.dcdReporter = DCDReporter(self.structureName + '_trajectory.dcd', self.reportSteps) # self.pdbReporter = PDBReporter(self.structureName + '_trajectory.pdb', self.reportSteps) # huge files - if simTime is not None: + if simTime is None: logFileName = 'log.txt' - else: # MD smoothing + else: # MD smoothing: simTime is specified as 'smoothing time' logFileName = 'log_smoothing.txt' self.dataReporter = StateDataReporter(logFileName, self.reportSteps, totalSteps=self.steps, step=True, speed=True, progress=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, volume=True, density=True,separator='\t') self.checkpointReporter = CheckpointReporter(self.structureName + '_state.chk', 10000) @@ -398,7 +405,7 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform) self.simulation.context.setPositions(self.positions) - printRecord("Initial positions set.\n") + printRecord("Initial positions set.") def doMD(self): # no need to be aware of the implicitSolvent # if not os.path.exists(self.structureName + '_state.chk'): @@ -415,8 +422,9 @@ def doMD(self): # no need to be aware of the implicitSolvent self.simulation.step(self.equilibrationSteps) else: # self.simulation.loadCheckpoint(self.structureName + '_state.chk') # Resume the simulation + printRecord("Loading checkpoint file: " + self.chkFile + " to resume sampling") self.simulation.loadCheckpoint(self.chkFile) # Resume the simulation - printRecord('Resuming the previous simulation process from checkpoint: ' + self.structureName + '_state.chk') + # printRecord('Resuming the previous simulation process from checkpoint: ' + self.structureName + '_state.chk') # Simulation printRecord('Simulating({} steps, time step={} fs, simTime={} ns)...'.format(self.steps, self.timeStep, self.simTime)) diff --git a/main.py b/main.py index b2cc40b..40632c0 100644 --- a/main.py +++ b/main.py @@ -15,6 +15,8 @@ params['device'] = 'local' # 'local' or 'cluster' if params['device'] == 'local': # this is for running MMB. Consult the admin for cluster if running into problems. params['local device platform'] = 'macos' # macos, or linux or windows +else: + params['local device platform'] = "" # leave it blank or specify the cluster's OS params['platform'] = 'CPU' # 'CUDA' or 'CPU' params['platform precision'] = 'single' # 'single' or 'double'. Only relevant on 'CUDA' platform @@ -52,7 +54,7 @@ params['test mode'] = True params['explicit run enumeration'] = False params['implicit solvent'] = True # implicit solvent or explicit solvent -if params['implicit solvent']: +if params['implicit solvent'] is True: params['implicit solvent model'] = HCT # only meaningful if implicit solvent is True params['leap template'] = 'leap_template.in' params['implicit solvent salt conc'] = 0.163 # molar/unit diff --git a/opendna.py b/opendna.py index 7d74930..ada65b2 100644 --- a/opendna.py +++ b/opendna.py @@ -151,7 +151,8 @@ def setup(self): # copy relevant files to the workDir os.mkdir(self.workDir + '/outfiles') - copyfile(self.params['leap template'], self.workDir + '/leap_template.in') + if self.params['implicit solvent'] is True: + copyfile(self.params['leap template'], self.workDir + '/leap_template.in') # copy structure files copyfile(self.params['analyte pdb'], self.workDir + '/analyte.pdb') # ie, target of the aptamer @@ -175,8 +176,13 @@ def setup(self): copyfile(self.params['mmb normal template'], self.workDir + '/commands.template.dat') copyfile(self.params['mmb quick template'], self.workDir + '/commands.template_quick.dat') copyfile(self.params['mmb long template'], self.workDir + '/commands.template_long.dat') - + if self.params['pick up from chk'] is True: + # everything before MD sampling is skipped + self.actionDict['do 2d analysis'] = False + self.actionDict['do MMB'] = False + self.actionDict['do smoothing'] = False + printRecord('Copying the checkpoint file: {} to workdir.'.format(self.params['chk file']), self.workDir+'/') if os.path.exists(self.params['chk file']): copyfile(self.params['chk file'], self.workDir + '/' + self.params['chk file']) @@ -245,20 +251,23 @@ def run(self): printRecord('Running over %d' % len(self.pairLists) + ' possible 2D structures') num_2dSS = len(self.pairLists) - else: # skipped MMB - printRecord('Starting with an existing folded strcuture.') - num_2dSS = 1 + elif self.params['pick up from chk'] is True: + printRecord('Skip all the steps before MD sampling to resume previous sampling from .chk file') + num_2dSS = 1 # quick and dirty + else: # just skipped nupack or seqfold + printRecord('Starting with an existing folded strcuture.') + num_2dSS = 1 # quick and dirty for self.i in range(num_2dSS): # loop over all possible secondary structures - if self.params['skip MMB'] is False: + if self.actionDict['do 2d analysis'] is True: # self.ssAnalysis only exists if we "do 2d analysis" printRecord('2D structure #{} is {}'.format(self.i, self.ssAnalysis['2d string'][self.i])) self.pairList = np.asarray(self.pairLists[self.i]) # be careful!!!: .pairList vs. .pairLists if self.actionDict['do MMB']: # fold 2D into 3D self.foldSequence(self.sequence, self.pairList) - else: # skipped MMB + elif self.params['pick up from chk'] is False: # start with a folded initial structure: skipped MMB but will MD smooth self.pdbDict['folded sequence {}'.format(self.i)] = self.params['folded initial structure'] self.pdbDict['representative aptamer {}'.format(self.i)] = self.params['folded initial structure'] # in "coarse dock" mode. @@ -342,7 +351,9 @@ def foldSequence(self, sequence, pairList): printRecord("Folding Sequence. Fold speed={}".format(self.params['fold speed'])) mmb = interfaces.mmb(sequence, pairList, self.params, self.i) - foldFidelity = mmb.run() + MDAfoldFidelity, MMBfoldFidelity = mmb.run() + foldFidelity = MMBfoldFidelity + printRecord('Initial fold fidelity = %.3f' % foldFidelity) attempts = 1 if self.params['fold speed'] != 'quick': # don't rerun if we're quick folding @@ -547,7 +558,7 @@ def autoMD(self, structure, binding=False, implicitSolvent=False): self.analyteUnbound = False omm = interfaces.omm(structure=structure, params=self.params, implicitSolvent=implicitSolvent) self.ns_per_day = omm.doMD() # run MD in OpenMM framework - # print('Generated:', structureName + '_trajectory.dcd') + print('Generated:', structureName + '_trajectory.dcd') os.replace(structureName + '_trajectory.dcd', structureName + "_complete_trajectory.dcd") print('Replaced ^ with:', structureName + '_complete_trajectory.dcd') @@ -596,8 +607,8 @@ def analyzeTrajectory(self, structure, trajectory): pairTraj = getPairTraj(wcTraj) secondaryStructure = analyzeSecondaryStructure(pairTraj) # find equilibrium secondary structure if self.params['skip MMB'] is False: - print('Predicted 2D structure :' + self.ssAnalysis['2d string'][self.i]) # if we did not fold the structure, we probably do not know the secondary structure. - print('Actual 2D structure :' + configToString(secondaryStructure)) + printRecord('Predicted 2D structure :' + self.ssAnalysis['2d string'][self.i]) # if we did not fold the structure, we probably do not know the secondary structure. + printRecord('Actual 2D structure :' + configToString(secondaryStructure)) # 3D structure analysis mixedTrajectory = np.concatenate((baseDistTraj.reshape(len(baseDistTraj), int(baseDistTraj.shape[-2] * baseDistTraj.shape[-1])), nucleicAnglesTraj.reshape(len(nucleicAnglesTraj), int(nucleicAnglesTraj.shape[-2] * nucleicAnglesTraj.shape[-1]))), axis=1) # mix up all our info @@ -664,8 +675,7 @@ def computeRuntime(self): dockingStructures = self.params['N docked structures'] aptamerSteps = self.params['max aptamer sampling iterations'] complexSteps = self.params['max complex sampling iterations'] - maxNS = dt * ( - ssStructures * aptamerSteps + ssStructures * dockingStructures * complexSteps) # maximum possible sampling time in nanoseconds + maxNS = dt * (ssStructures * aptamerSteps + ssStructures * dockingStructures * complexSteps) # maximum possible sampling time in nanoseconds projectedMaxRuntime = maxNS / self.ns_per_day * 24 # how many hours needed to complete our maximum sampling time return projectedMaxRuntime From a1fd5c13fdb09cbc8d5763faf295a7713a62a4ab Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 28 Oct 2021 01:04:15 -0400 Subject: [PATCH 012/126] impSolv-v4: complete user-input params (1) Went through all the parameters of prmtop.createSystem() when used for creating a simulation system in implicit solvent: implicitSolventSaltConc, soluteDielectric, solventDielectric, etc. Caution: no PBC in implicit solvent, therefore some non-bonded methods cannot be applied: PME, Ewald, LJPME. (2) freeImpATP_HCT.sh: an example job submission file. --- freeImATP_HCT.sh | 57 ++++++++++++++++++++++ interfaces.py | 122 ++++++++++++++++++++++++++++++++++------------- main.py | 117 +++++++++++++++++++++++++++++---------------- opendna.py | 115 +++++++++++++++++++++++++------------------- 4 files changed, 289 insertions(+), 122 deletions(-) create mode 100644 freeImATP_HCT.sh diff --git a/freeImATP_HCT.sh b/freeImATP_HCT.sh new file mode 100644 index 0000000..0a2e606 --- /dev/null +++ b/freeImATP_HCT.sh @@ -0,0 +1,57 @@ +#!/bin/bash +#SBATCH --account=def-simine +#SBATCH --gres=gpu:v100:1 +#SBATCH --cpus-per-task=1 +#SBATCH --mem=64G +#SBATCH --time=0-20:00 +#SBATCH --mail-user=tao.liu7@mail.mcgill.ca +#SBATCH --mail-type=ALL + +# put your MMB path here. Don't use ~ +export LD_LIBRARY_PATH="/home/taoliu/projects/def-simine/programs/MMB/Installer.2_14.Linux64" + +module load python/3.7 +#module load StdEnv/2020 +#module load gcc/9.3.0 +#module load openmpi/4.0.3 +#module load cuda/11.0 + +# To load AmberTools21 (from https://docs.computecanada.ca/wiki/AMBER) +# to use tleap to generate .prmtop file +#module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 ambertools/21 +#source $EBROOTAMBERTOOLS/amber.sh +# Or load AmberTools20 (GPU version) +module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 amber/20.9-20.15 + +module load python openmm + +virtualenv --no-download $SLURM_TMPDIR/env # need to load a Python module before running virtualenv +source $SLURM_TMPDIR/env/bin/activate +pip install --no-index --upgrade pip +pip install --no-index MDAnalysis +pip install --no-index lightdock +pip install --no-index -r requirements.txt + +#pip install numpy==1.20.2 +#pip install --no-index numpy==1.20.2 # why didn't Michael use --no-index here? +#pip install /cvmfs/soft.computecanada.ca/custom/python/wheelhouse/gentoo/generic/numpy-1.20.2+computecanada-cp37-cp37m-linux_x86_64.whl + +#ambertools21 and ambertools20 seems to contain numpy already: numpy-1.21.2 +pip install --upgrade numpy +# Without this upgrade, numpy tends to give error for some packages such as mdtraj on beluga (2021-10-08) + +pip install ~/projects/def-simine/programs/opendnaWheels/seqfold-0.7.7-py3-none-any.whl +pip install ~/projects/def-simine/programs/opendnaWheels/PeptideBuilder-1.1.0-py3-none-any.whl +pip install ~/projects/def-simine/programs/opendnaWheels/nupack-4.0.0.23-cp37-cp37m-linux_x86_64.whl +python -c "import simtk.openmm" + +date -u +# # A08min: +# python ./main.py --run_num=1 --sequence='GGCAGTGTGGGCGAATCTATGCGTACCGTTCGATATCGTG' --peptide='A' --walltime=20 --temperature=298 --pH=7.4 --ionicStrength=0.137 --Mg=0.05 --impSolv=HCT + +# # A08: +# python ./main.py --run_num=2 --sequence='AGCCTCGTCTGTTCTCCCGGCAGTGTGGGCGAATCTATGCGTACCGTTCGATATCGTGGGGAAGACAAGCAGACGT' --peptide='A' --walltime=60 --temperature=298 --pH=7.4 --ionicStrength=0.137 --Mg=0.05 --impSolv=HCT + +# ATP: +python ./main.py --run_num=3 --sequence='CCTGGGGGAGTATTGCGGAGGAAGG' --peptide='A' --walltime=10 --temperature=298 --pH=7.4 --ionicStrength=0.150 --Mg=0.005 --impSolv=HCT +date -u diff --git a/interfaces.py b/interfaces.py index a24ec11..ac90943 100644 --- a/interfaces.py +++ b/interfaces.py @@ -10,13 +10,12 @@ from numpy import pi from nupack import * -# from simtk.openmm import * # In fact what happens under the hood: from openmm import * -# from simtk.openmm.app import * -# import simtk.unit as unit - -from openmm import * -from openmm.app import * -import openmm.unit as unit +from simtk.openmm import * # In fact what happens under the hood: from openmm import * +from simtk.openmm.app import * +import simtk.unit as unit +# from openmm import * +# from openmm.app import * +# import openmm.unit as unit from utils import * from analysisTools import * @@ -208,7 +207,7 @@ def check2DAgreement(self): # 2D structure analysis secondaryStructure = analyzeSecondaryStructure(pairTraj) # find equilibrium secondary structure - printRecord('2D structure after MMB folding:' + configToString(secondaryStructure)) + printRecord('2D structure after MMB folding (from MDAnalysis): ' + configToString(secondaryStructure)) # MDAnalysis: fidelity score trueConfig = pairListToConfig(self.pairList, len(self.sequence)) @@ -258,12 +257,12 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): self.rigidWater = params['rigid water'] self.constraintTolerance = params['constraint tolerance'] self.hydrogenMass = params['hydrogen mass'] * unit.amu + self.temperature = params['temperature'] * unit.kelvin # Integration options self.dt = params['time step'] / 1000 * unit.picosecond + # self.friction = params['friction'] / unit.picosecond # relocate it right before Integrator setup - self.temperature = params['temperature'] * unit.kelvin - self.friction = params['friction'] / unit.picosecond self.quickSim = params['test mode'] # Simulation options @@ -276,7 +275,7 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): self.equilibrationSteps = int(params['equilibration time'] * 1e6 // params['time step']) self.simTime = params['sampling time'] self.timeStep = params['time step'] - + # Platform if params['platform'] == 'CUDA': # 'CUDA' or 'cpu' self.platform = Platform.getPlatformByName('CUDA') @@ -287,6 +286,7 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): else: self.platform = Platform.getPlatformByName('CPU') + # Can resumed run append the old log.txt or .dcd file? self.reportSteps = int(params['print step'] * 1000 / params['time step']) # report steps in ps, time step in fs self.dcdReporter = DCDReporter(self.structureName + '_trajectory.dcd', self.reportSteps) # self.pdbReporter = PDBReporter(self.structureName + '_trajectory.pdb', self.reportSteps) # huge files @@ -295,36 +295,80 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): else: # MD smoothing: simTime is specified as 'smoothing time' logFileName = 'log_smoothing.txt' self.dataReporter = StateDataReporter(logFileName, self.reportSteps, totalSteps=self.steps, step=True, speed=True, progress=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, volume=True, density=True,separator='\t') - self.checkpointReporter = CheckpointReporter(self.structureName + '_state.chk', 10000) - - # Prepare the simulation + + if params['pick up from chk'] is False: # or if not self.chkFile: + self.checkpointReporter = CheckpointReporter(self.structureName + '_state.chk', 10000) + else: # ie, we are resuming a sampling, chkFile must exist. + self.checkpointReporter = CheckpointReporter(self.chkFile, 10000) + + # Prepare the simulation if implicitSolvent is False: - # printRecord('Building system...') # waste of space self.topology = self.pdb.topology self.positions = self.pdb.positions - self.system = self.forcefield.createSystem(self.topology, nonbondedMethod=self.nonbondedMethod, nonbondedCutoff=self.nonbondedCutoff, constraints=self.constraints, rigidWater=self.rigidWater, ewaldErrorTolerance=self.ewaldErrorTolerance, hydrogenMass=self.hydrogenMass) + printRecord('Creating a simulation system under explicit solvent') + + self.system = self.forcefield.createSystem(self.topology, nonbondedMethod=self.nonbondedMethod, nonbondedCutoff=self.nonbondedCutoff, constraints=self.constraints, rigidWater=self.rigidWater, hydrogenMass=self.hydrogenMass, ewaldErrorTolerance=self.ewaldErrorTolerance) + # ewaldErrorTolerance: as "**args": Arbitrary additional keyword arguments may also be specified. This allows extra parameters to be specified that are specific to particular force fields. + for atom in self.topology.atoms(): if atom.residue.name == 'Y' or atom.residue.name == 'TYR': printRecord("The first amino acid of the peptide (TYR) belongs to chain ID = " + str(atom.residue.chain.index)) # TODO why looking for the TYR? covid peptide residue? - else: # create a system using prmtop file - self.solventModel = params['implicit solvent model'] - self.solventSaltConc = params['implicit solvent salt conc'] - printRecord('Creating a simulation system under implicit solvent model of {}'.format(self.solventModel)) + else: # create a system using prmtop file and use implicit solvent self.prmtop = AmberPrmtopFile(self.structureName + '.top') # e.g. foldedSequence_amb_processed.top or relaxedSequence_0_amb_processed.top self.inpcrd = AmberInpcrdFile(self.structureName + '.crd') self.topology = self.prmtop.topology self.positions = self.inpcrd.positions - - self.system = self.prmtop.createSystem(implicitSolvent=self.solventModel, implicitSolventSaltConc=self.solventSaltConc * (unit.moles / unit.liter), nonbondedCutoff=1 * unit.nanometer, constraints=HBonds) + printRecord('Creating a simulation system under implicit solvent model of {}'.format(params['implicit solvent model'])) + + self.implicitSolventModel = params['implicit solvent model'] + self.implicitSolventSaltConc = params['implicit solvent salt conc'] * (unit.moles / unit.liter) + self.implicitSolventKappa = params['implicit solvent Kappa'] # add this in main_resume/main.py + self.soluteDielectric = params['soluteDielectric'] + self.solventDielectric = params['solventDielectric'] + + self.system = self.prmtop.createSystem(nonbondedMethod=self.nonbondedMethod, nonbondedCutoff=self.nonbondedCutoff, constraints=self.constraints, rigidWater=self.rigidWater, + implicitSolvent=self.implicitSolventModel, implicitSolventSaltConc=self.implicitSolventSaltConc, implicitSolventKappa=self.implicitSolventKappa, temperature=self.temperature, + soluteDielectric=self.soluteDielectric, solventDielectric=self.solventDielectric, removeCMMotion=True, hydrogenMass=self.hydrogenMass, ewaldErrorTolerance=self.ewaldErrorTolerance, switchDistance=0.0*unit.nanometer) + ''' + temperature : + Temperture of the system, only used to compute the Debye length from implicitSolventSoltConc + implicitSolventSaltConc : + Concentration of all cations (or anions): because it's to replace ionic strength, which = [cation] = [anion] for any monovalent electrolyte + The salt concentration for GB calculations (modelled as a debye screening parameter). + It's converted to the debye length (kappa) using the provided temperature and solventDielectric + implicitSolventKappa: + float unit of 1/length: 1/angstroms. No need to * unit.xxx; + If this value is set, implicitSolventSaltConc will be ignored. + If not set, it's calculated as follows in OpenMM: + implicitSolventKappa = 50.33355 * sqrt(implicitSolventSaltConc / solventDielectric / temperature) + # The constant is 1 / sqrt( epsilon_0 * kB / (2 * NA * q^2 * 1000) ), + # where NA is avogadro's number, epsilon_0 is the permittivity of free space, q is the elementary charge (this number matches Amber's kappa conversion factor) + # The equation above is for Debye screening parameter, Kappa, for a monovalent electrolyte in an electrolyte or a colloidal suspension. Debye length = 1/Kappa + # Then Multiply by 0.73 to account for ion exclusions, and multiply by 10 to convert to 1/nm from 1/angstroms + implicitSolventKappa *= 7.3 + soluteDielectric : + The solute dielectric constant to use in the implicit solvent model. + Default value = 1.0, meaning no screening effect at all. + solventDielectric : + The solvent dielectric constant to use in the implicit solvent model. + Default value = 78.5, which is the value for water. + This offers a way to model non-aqueous system. + rigidWater: default = True + If true, water molecules will be fully rigid regardless of the value passed for the constraints argument. + Even using implicit solvent models, the simulation system could still contain water molecules, but just not from the solvent. + switchDistance: + The distance at which the potential energy switching function is turned on for Lennard-Jones interactions. + If the switchDistance is 0 or evaluates to boolean False, no switching function will be used. + Values greater than nonbondedCutoff or less than 0 raise ValueError + ''' if self.inpcrd.boxVectors is not None: self.simulation.context.setPeriodicBoxVectors(*self.inpcrd.boxVectors) # Apply constraint if specified so if params['peptide backbone constraint constant'] != 0: - self.force = CustomTorsionForce( - '0.5*K*dtheta^2; dtheta = min(diff, 2*' + str(round(pi, 3)) + '-diff); diff = abs(theta - theta0)') + self.force = CustomTorsionForce('0.5*K*dtheta^2; dtheta = min(diff, 2*' + str(round(pi, 3)) + '-diff); diff = abs(theta - theta0)') self.force.addGlobalParameter('K', params['peptide backbone constraint constant']) self.force.addPerTorsionParameter('theta0') @@ -392,8 +436,10 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): printRecord("Successfully added the force.\n") # done with constraint + # # Need to create a Simulation class, even to load checkpoint file # self.integrator = LangevinMiddleIntegrator(self.temperature, self.friction, self.dt) # another object # print("Using LangevinMiddleIntegrator integrator, at T={}.".format(self.temperature)) + self.friction = params['friction'] / unit.picosecond self.integrator = LangevinIntegrator(self.temperature, self.friction, self.dt) # another object printRecord("Using LangevinIntegrator integrator, at T={}.".format(self.temperature)) @@ -403,14 +449,20 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform, self.platformProperties) elif params['platform'] == 'CPU': self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform) - - self.simulation.context.setPositions(self.positions) - printRecord("Initial positions set.") + + if params['pick up from chk'] is False: + self.simulation.context.setPositions(self.positions) + printRecord("Initial positions set.") + else: + pass # if resuming a run, the initial position comes from the chk file. def doMD(self): # no need to be aware of the implicitSolvent + ''' + automatically resume sampling if there is .chk file + ''' # if not os.path.exists(self.structureName + '_state.chk'): - if not self.chkFile: # let user choose the checkpoint file name - + if not self.chkFile: + # User did not specify a .chk file ==> we are doing a fresh sampling, not resuming. # Minimize and Equilibrate printRecord('Performing energy minimization...') if self.quickSim: # if want to do it fast, loosen the tolerances @@ -421,10 +473,9 @@ def doMD(self): # no need to be aware of the implicitSolvent self.simulation.context.setVelocitiesToTemperature(self.temperature) self.simulation.step(self.equilibrationSteps) else: - # self.simulation.loadCheckpoint(self.structureName + '_state.chk') # Resume the simulation - printRecord("Loading checkpoint file: " + self.chkFile + " to resume sampling") + # Resume a sampling: no need to minimize and equilibrate + printRecord("Loading checkpoint file: " + self.chkFile + " to resume sampling") self.simulation.loadCheckpoint(self.chkFile) # Resume the simulation - # printRecord('Resuming the previous simulation process from checkpoint: ' + self.structureName + '_state.chk') # Simulation printRecord('Simulating({} steps, time step={} fs, simTime={} ns)...'.format(self.steps, self.timeStep, self.simTime)) @@ -436,7 +487,12 @@ def doMD(self): # no need to be aware of the implicitSolvent with Timer() as md_time: self.simulation.step(self.steps) # run the dynamics - self.simulation.saveCheckpoint(self.structureName + '_state.chk') # Update the chk file with info from the final step + # Update the chk file with info from the final step + if not self.chkFile: + # User did not specify a .chk file ==> we are doing a fresh sampling, not resuming. + self.simulation.saveCheckpoint(self.structureName + '_state.chk') + else: + self.simulation.saveCheckpoint(self.chkFile) self.ns_per_day = (self.steps * self.dt) / (md_time.interval * unit.seconds) / (unit.nanoseconds / unit.day) diff --git a/main.py b/main.py index 40632c0..66c39cc 100644 --- a/main.py +++ b/main.py @@ -11,28 +11,41 @@ warnings.filterwarnings("ignore", category=DeprecationWarning) params = {} - -params['device'] = 'local' # 'local' or 'cluster' -if params['device'] == 'local': # this is for running MMB. Consult the admin for cluster if running into problems. - params['local device platform'] = 'macos' # macos, or linux or windows -else: - params['local device platform'] = "" # leave it blank or specify the cluster's OS -params['platform'] = 'CPU' # 'CUDA' or 'CPU' +params['device'] = 'cluster' # 'local' or 'cluster' +params['platform'] = 'CUDA' # 'CUDA' or 'CPU' params['platform precision'] = 'single' # 'single' or 'double'. Only relevant on 'CUDA' platform if params['device'] == 'cluster': + params['local device platform'] = "" # leave it blank or specify the cluster's OS. This is for running MMB. Consult the admin for cluster if running into problems. cmdLineInputs = get_input() # get input arguments from command lines - params['run num'] = cmdLineInputs[0] # option to get run num from command line (default zero) + # remember to edit the method "get_input()" in utils.py!!!` + params['run num'] = cmdLineInputs[0] # option to get run num from command line (default zero) params['sequence'] = cmdLineInputs[1] # DNA aptamer sequence - params['peptide'] = cmdLineInputs[2] # target peptide sequence + params['peptide'] = cmdLineInputs[2] # target peptide sequence params['max walltime'] = cmdLineInputs[3] # maximum walltime in hours - # code will adapt maximum sampling steps to finish in less than this time, - # or give up if this isn't enough time to complete even a minimum run. + # After free aptamer MD, "sampling time" might be reduced to ensure bindingDynamics to finish before time out. + # Or give up if this isn't enough time to complete even a minimum run. + # Physical params + params['temperature'] = cmdLineInputs[4] # Kevin - used to predict secondary structure and for MD thermostat + params['pH'] = cmdLineInputs[5] # simulation will automatically protonate the peptide up to this pH. Used in OpenMM for waterBox + params['ionicStrength'] = cmdLineInputs[6] # Molar - sodium concentration - used to predict secondary structure and add ions to simulation box, must be 1100 M > [Na] > 50 for nupack to run + # TODO: how about adding other ions? Expand the FF as well? + params['[Mg]'] = cmdLineInputs[7] # Molar - magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT add Mg to MD simulations + params['implicit solvent model'] = cmdLineInputs[8] + params['pressure'] = 1 # atmosphere + elif params['device'] == 'local': - params['run num'] = 0 # manual setting, for 0, do a fresh run, for != 0, pickup on a previous run - params['sequence'] = 'AACGCTTTTTGCGTT' # 'CCCGGGCCCGGG' # manually set sequence # ATP aptamer - params['peptide'] = 'YQTQTNSPRRAR' # 'YRRYRRYRRY' # 'YQTQTNSPRRAR' # manually set peptide # if no peptide, use ``False`` + params['local device platform'] = 'macos' # macos, or linux or windows + params['run num'] = 1 # manual setting, for 0, do a fresh run, for != 0, pickup on a previous run + params['sequence'] = 'CCTGGGGGAGTATTGCGGAGGAAGG' # AACGCTTTTTGCGTT # 'CCCGGGCCCGGG' # manually set sequence # ATP aptamer + params['peptide'] = 'A' # 'YQTQTNSPRRAR' # 'YRRYRRYRRY' # 'YQTQTNSPRRAR' # manually set peptide # if no peptide, use ``False`` params['max walltime'] = 3 * 24 # maximum walltime in hours + # Physical params + params['pressure'] = 0 # atmosphere + params['temperature'] = 298 # Kevin - used to predict secondary structure and for MD thermostat + params['ionicStrength'] = 0.150 # Molar - sodium concentration - used to predict secondary structure and add ions to simulation box, must be 1100 M > [Na] > 50 for nupack to run + params['[Mg]'] = 0.005 # Molar - magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT add Mg to OpenMM simulation: currently only monovalent ions are supported for explicit solvent. + params['pH'] = 7.4 # simulation will automatically protonate the peptide up to this pH. Used in OpenMM for waterBox ''' Modes, in order of increasing cost @@ -51,25 +64,20 @@ # if there are >1 folded structures or 2nd structures? params['mode'] = 'free aptamer' # 'full binding' # 'full docking' #'smooth dock' #'coarse dock' #'free aptamer' # '3d smooth' # 'full binding' # specify what to do -params['test mode'] = True -params['explicit run enumeration'] = False -params['implicit solvent'] = True # implicit solvent or explicit solvent -if params['implicit solvent'] is True: - params['implicit solvent model'] = HCT # only meaningful if implicit solvent is True - params['leap template'] = 'leap_template.in' - params['implicit solvent salt conc'] = 0.163 # molar/unit - # TODO add more options to params: implicitSolventSaltConc, soluteDielectric, solventDielectric, implicitSolventKappa +params['test mode'] = False +params['explicit run enumeration'] = True # To resume a previous run from .chk file, use "False" here # Pipeline parameters params['secondary structure engine'] = 'NUPACK' # 'NUPACK' or 'seqfold' - NUPACK has many more features and is the only package set up for probability analysis params['N 2D structures'] = 1 # 2 # max number of 2D structures to be considered (true number may be smaller depending on clustering)- the cost of this code is roughly linear in this integer # TODO: could expand the candidate size and do something with them params['fold speed'] = 'normal' # 'quick', 'normal', 'long' - time to spend on first fold attempt - faster is cheaper but may not reach correct configuration, particularly for larger aptamers. 'normal' is default -params['equilibration time'] = 0.001 # 0.01 # initial equilibration time in nanoseconds -params['smoothing time'] = 0.05 # 1 # ns. MD relax after getting the initial 3D structure from user or MMB before sampling -params['sampling time'] = 0.5 # 1 # sampling time in nanoseconds - in auto-sampling, this is the segment-length for each segment +params['foldFidelity'] = 0.9 # if folding fidelity < this value, refold; unless the fold speed is 'quick' +params['equilibration time'] = 0.1 # 0.01 # initial equilibration time in nanoseconds +params['smoothing time'] = 1 # ns. MD relax after getting the initial 3D structure from user or MMB before sampling +params['sampling time'] = 100 # sampling time in nanoseconds - in auto-sampling, this is the segment-length for each segment params['auto sampling'] = False # 'True': run sampling till RC's equilibrate; 'False': just run sampling for 'sampling time' params['time step'] = 2.0 # MD time step in fs -params['print step'] = 1 #10 # MD printout step in ps. ns > ps > fs +params['print step'] = 10 # MD printout step in ps. ns > ps > fs params['max aptamer sampling iterations'] = 20 # number of allowable iterations before giving on auto-sampling - total max simulation length = this * sampling time params['max complex sampling iterations'] = 5 # number of iterations for the binding complex params['autoMD convergence cutoff'] = 1e-2 # how small should average of PCA slopes be to count as 'converged' # TODO: where is the PCA used? to cluster conformations to obtain a representive one? # TODO: another clustering methods @@ -90,40 +98,67 @@ params['autoMD convergence cutoff'] = 1e-2 params['docking steps'] = 10 params['N docked structures'] = 1 - -# Physical params -params['pressure'] = 1 # atmosphere -params['temperature'] = 310 # Kevin - used to predict secondary structure and for MD thermostat -params['ionic strength'] = 0.163 # Molar - sodium concentration - used to predict secondary structure and add ions to simulation box, must be 1100 M > [Na] > 50 for nupack to run -# TODO: how about adding other ions? Expand the FF as well? -params['[Mg]'] = 0.05 # Molar - magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT add Mg to MD simulations -params['pH'] = 7.4 # simulation will automatically protonate the peptide up to this pH. Used in OpenMM for waterBox # OpenMM params # Currently, if there is a chk file, automatically resume from the chk file. # User needs to specify the chk file here so that it'll be copied to the workdir params['pick up from chk'] = False -if params['pick up from chk'] is True: - params['chk file'] = 'foldedSequence_0_amb_processed_state.chk' # or 'relaxedSequence_0_amb_processed_state.chk' +if params['pick up from chk']: + params['chk file'] = 'relaxedSequence_0_processed_state.chk' + # CAUTIOUS: a .chk file created on CUDA platform cannot be run on a CPU platform. + ''' + A checkpoint contains data that is highly specific to the Context from which it was created. + It depends on the details of the System, the Platform being used, and the hardware and software + of the computer it was created on. If you try to load it on a computer with different hardware, + or for a System that is different in any way, loading is likely to fail. Checkpoints created + with different versions of OpenMM are also often incompatible. If a checkpoint cannot be loaded, + that is signaled by throwing an exception. + ''' + if params['implicit solvent'] is False: + params['resumed structurePDB'] = 'relaxedSequence_0_processed.pdb' # everything before _state then + .pdb # Just to provide the structureName + else: + params['resumed structurePrmtop'] = 'relaxedSequence_0_processed.top' + params['resumed structureInpcrd'] = 'relaxedSequence_0_processed.crd' else: - params['chk file'] = "" # empty string + params['chk file'] = "" # empty string <==> not resume a sampling from .chk file + +# The following three are only used in explicit solvent params['force field'] = 'AMBER' # this does nothing. The force field is specified in __init__ of interfaces.py params['water model'] = 'tip3p' # 'tip3p' (runs on Amber 14), other explicit models are also easy to add params['box offset'] = 1.0 # nanometers + params['barostat interval'] = 25 # NOT USED. params['friction'] = 1.0 # 1/picoseconds: friction coefficient determines how strongly the system is coupled to the heat bath (OpenMM) -params['nonbonded method'] = PME # Particle Mesh Ewald: efficient full electrostatics method for use with periodic boundary conditions +# OpenMM parameters for either explicit or implicit solvent when createSystem() +params['nonbonded method'] = PME # Particle Mesh Ewald: efficient full electrostatics method for use with periodic boundary conditions to calculate long-range interactions + # use PME for long-range electrostatics, cutoff for short-range interactions params['nonbonded cutoff'] = 1.0 # nanometers -params['ewald error tolerance'] = 5e-4 +params['ewald error tolerance'] = 5e-4 # In implicit solvent: this is the error tolerance to use if nonbondedMethod is Ewald, PME, or LJPME; In explicit solvent, it's "**args": Arbitrary additional keyword arguments params['constraints'] = HBonds params['rigid water'] = True # By default, OpenMM makes water molecules completely rigid, constraining both their bond lengths and angles. If False, it's good to reduce integration step size to 0.5 fs params['constraint tolerance'] = 1e-6 # What is this tolerance for? For constraint? params['hydrogen mass'] = 1.5 # in a.m.u. - we can increase the sampling time if we use heavier hydrogen params['peptide backbone constraint constant'] = 0 # 10000 # constraint on the peptide's dihedral angles. force constant k. +params['implicit solvent'] = True # implicit solvent or explicit solvent +if params['implicit solvent']: + params['nonbonded method'] = CutoffNonPeriodic # or NoCutoff + ''' When building a system in implicit solvent, there's no periodic boundary condition; so cannot use Ewald, PME, or LJPME => either NoCutoff or CutoffNonPeriodic. + Question: what about params['ewald error tolerance']???? It doesn't matter or will cause conflict? Check source code. + But can still specify cutoff for electrostatic interactions => params['nonbonded cutoff'] still works + More on PBC: Periodic boundary conditions are used to avoid surface effects in explicit solvent simulations. Since implicit solvent simulations do not have solvent boundaries (the continuum goes on forever), + there is rarely a reason to use periodic boundary conditions in implicit solvent simulations.''' + params['leap template'] = 'leap_template.in' + # params['implicit solvent model'] = HCT # only meaningful if implicit solvent is True + params['implicit solvent salt conc'] = 0.150 # molar/unit. Salt conc in solvent: converted to debye length (kappa) using the provided temperature and solventDielectric (see interfaces.py for detailed walk-through) + # need to be user input + params['implicit solvent Kappa'] = None # Debye screening parameter (reciprocal of Debye_length). 1/angstroms. If it's specfied, will ignore "salt conc". + params['soluteDielectric'] = 1.0 # default value = 1.0, meaning no screening effect at all. + params['solventDielectric'] = 78.5 # water: 78.5; This offers a way to model non-aqueous system. + # Path if params['device'] == 'local': - params['workdir'] = '/Users/taoliu/PycharmProjects/myOpenDNA/forCluster/ImSolv/skipMMBLocal/runs' + params['workdir'] = '/Users/taoliu/PycharmProjects/myOpenDNA/TestImpSolv/mcKeague/runs' params['mmb dir'] = '/Users/taoliu/Desktop/software/Installer.3_0.OSX/lib' params['mmb'] = '/Users/taoliu/Desktop/software/Installer.3_0.OSX/bin/MMB' @@ -138,7 +173,7 @@ params['lgd top path'] = 'ld_scripts/lgd_top.py' elif params['device'] == 'cluster': - params['workdir'] = '/home/taoliu/scratch/implicitSolvent/forOpenDNA/runs' # specify your working directory here. No / at the end + params['workdir'] = '/home/taoliu/scratch/mcKeague/implicitSolvent/runs' params['mmb dir'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64' params['mmb'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64/MMB.2_14.Linux64' # need to tell OS where to find the library files. All MMB files are in the same direcotory. diff --git a/opendna.py b/opendna.py index ada65b2..317193a 100644 --- a/opendna.py +++ b/opendna.py @@ -156,7 +156,6 @@ def setup(self): # copy structure files copyfile(self.params['analyte pdb'], self.workDir + '/analyte.pdb') # ie, target of the aptamer - # If we have a folded structure to start with, then skip MMB: if self.params['skip MMB'] is True: # otherwise, 'do 2d analysis' and 'do MMB' are always True self.actionDict['do 2d analysis'] = False @@ -176,19 +175,19 @@ def setup(self): copyfile(self.params['mmb normal template'], self.workDir + '/commands.template.dat') copyfile(self.params['mmb quick template'], self.workDir + '/commands.template_quick.dat') copyfile(self.params['mmb long template'], self.workDir + '/commands.template_long.dat') - + if self.params['pick up from chk'] is True: # everything before MD sampling is skipped self.actionDict['do 2d analysis'] = False self.actionDict['do MMB'] = False self.actionDict['do smoothing'] = False - - printRecord('Copying the checkpoint file: {} to workdir.'.format(self.params['chk file']), self.workDir+'/') - if os.path.exists(self.params['chk file']): - copyfile(self.params['chk file'], self.workDir + '/' + self.params['chk file']) - else: - printRecord('Designated checkpoint file does not exist! Terminating the pipeline.', self.workDir+'/') - self.terminateRun() + # # Not used for now: + # printRecord('Copying the checkpoint file: {} to workdir.'.format(self.params['chk file']), self.workDir+'/') + # if os.path.exists(self.params['chk file']): + # copyfile(self.params['chk file'], self.workDir + '/' + self.params['chk file']) + # else: + # printRecord('Designated checkpoint file does not exist! Terminating the pipeline.', self.workDir+'/') + # self.terminateRun() # copy lightdock scripts if self.actionDict['do docking'] is True: @@ -200,16 +199,19 @@ def setup(self): # move to working dir os.chdir(self.workDir) - printRecord('Simulating {} with {}'.format(self.sequence, self.peptide)) + if self.peptide == 'A': + printRecord('Simulating free aptamer: {}'.format(self.sequence)) + else: + printRecord('Simulating {} with {}'.format(self.sequence, self.peptide)) if (self.params['skip MMB'] is False) and (self.params['device'] == 'local'): if self.params['local device platform'] == 'linux': os.environ["LD_LIBRARY_PATH"] = self.params['mmb dir'] # Michael: export the path to the MMB library - only necessary in WSL environments. No need on Windows machine else: - pass - # Tao: do NOT use os.environ["DYLD_LIBRARY_PATH"] for macos machine! It wouldn't help MMB locate the library AND it would confuse OpenMM python package. - # Tao: see the MMB class on how to run MMB on macos machine. + pass + # Tao: do NOT use os.environ["DYLD_LIBRARY_PATH"] for macos machine! It wouldn't help MMB locate the library AND it would confuse OpenMM python package. + # Tao: see the MMB class on how to run MMB on macos machine. def makeNewWorkingDirectory(self): """ @@ -262,12 +264,12 @@ def run(self): for self.i in range(num_2dSS): # loop over all possible secondary structures if self.actionDict['do 2d analysis'] is True: # self.ssAnalysis only exists if we "do 2d analysis" - printRecord('2D structure #{} is {}'.format(self.i, self.ssAnalysis['2d string'][self.i])) + printRecord('2D structure #{} is : {}'.format(self.i, self.ssAnalysis['2d string'][self.i])) self.pairList = np.asarray(self.pairLists[self.i]) # be careful!!!: .pairList vs. .pairLists if self.actionDict['do MMB']: # fold 2D into 3D self.foldSequence(self.sequence, self.pairList) - elif self.params['pick up from chk'] is False: # start with a folded initial structure: skipped MMB but will MD smooth + elif self.params['pick up from chk'] is False: # start with a folded initial structure: skipped MMB but will do MD smooth self.pdbDict['folded sequence {}'.format(self.i)] = self.params['folded initial structure'] self.pdbDict['representative aptamer {}'.format(self.i)] = self.params['folded initial structure'] # in "coarse dock" mode. @@ -277,10 +279,14 @@ def run(self): else: self.MDSmoothing(self.pdbDict['folded sequence {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds - if self.actionDict['get equil repStructure']: # definitely did smoothing if want an equil structure - outputDict['free aptamer results {}'.format(self.i)] = self.runFreeAptamer(self.pdbDict['relaxed sequence {}'.format(self.i)], implicitSolvent=self.params['implicit solvent']) - np.save('opendnaOutput', outputDict) # save outputs + if self.actionDict['get equil repStructure']: # definitely did smoothing if want an equil structure + if self.params['pick up from chk'] is False: + outputDict['free aptamer results {}'.format(self.i)] = self.runFreeAptamer(self.pdbDict['relaxed sequence {}'.format(self.i)], implicitSolvent=self.params['implicit solvent']) + else: + outputDict['free aptamer results {}'.format(self.i)] = self.runFreeAptamer(self.params['resumed structurePDB'], implicitSolvent=self.params['implicit solvent']) # quick and dirty. Eg, 'relaxedSequence_0_processed.pdb' + # if using implicit solvent, the .top and .crd files have the same name as .pdb. For ex: relaxed_amb_processed.pdb/top/crd + np.save('opendnaOutput', outputDict) # save outputs if self.actionDict['do docking'] and (self.peptide is not False): # find docking configuration for the complexed structure # coarse dock: no smoothing; @@ -325,7 +331,7 @@ def getSecondaryStructure(self, sequence): return pairList elif self.params['secondary structure engine'] == 'NUPACK': - nup = interfaces.nupack(sequence, self.params['temperature'], self.params['ionic strength'], self.params['[Mg]']) # initialize nupack + nup = interfaces.nupack(sequence, self.params['temperature'], self.params['ionicStrength'], self.params['[Mg]']) # initialize nupack self.ssAnalysis = nup.run() # run nupack analysis of possible 2D structures. distances = getSecondaryStructureDistance(self.ssAnalysis['config']) @@ -355,15 +361,20 @@ def foldSequence(self, sequence, pairList): foldFidelity = MMBfoldFidelity printRecord('Initial fold fidelity = %.3f' % foldFidelity) + printRecord('Initial fold fidelity = %.3f (from MDAnalysis)' % MDAfoldFidelity) attempts = 1 if self.params['fold speed'] != 'quick': # don't rerun if we're quick folding intervalLength = 5 # initial interval length - while (foldFidelity <= 0.9) and (attempts < 5): # if it didn't fold properly, try again with a longer annealing time - up to XX times + while (foldFidelity <= self.params['foldFidelity']) and (attempts < 5): # if it didn't fold properly, try again with a longer annealing time - up to XX times self.params['fold speed'] = 'long' + printRecord("Refolding Sequence") mmb = interfaces.mmb(sequence, pairList, self.params, self.i, intervalLength) # extra intervalLength argument - foldFidelity = mmb.run() + MDAfoldFidelity, MMBfoldFidelity = mmb.run() + foldFidelity = MMBfoldFidelity + printRecord('Subsequent fold fidelity = %.3f' % foldFidelity) + printRecord('Subsequent MDA fold fidelity = %.3f' % MDAfoldFidelity) attempts += 1 intervalLength += 5 # on repeated attempts, try harder # TODO: what does intervalLength do in nupack??? @@ -385,7 +396,7 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # printRecord('\nRunning relaxation (smoothing)') if implicitSolvent is False: # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations - prepPDB(structure, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) + prepPDB(structure, self.params['box offset'], self.params['pH'], self.params['ionicStrength'], MMBCORRECTION=True, waterBox=True) print('Done preparing files with waterbox. Start openmm.') @@ -421,6 +432,7 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # # Another possible way to extract the last frame is to use OpenMM: omm.extractLastFrame(self.pdbDict['relaxed sequence {}'.format(self.i)]) + # # testing # extractFrame(processedStructure, processedStructureTrajectory, -1, "MDA_relaxed.pdb") # omm.extractLastFrame("OpenMM_relaxed.pdb") @@ -434,26 +446,33 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): :param aptamer: :return: """ - structureName = aptamer.split('.')[0] # e.g., aptamer: "relaxedSequence_0.pdb" - printRecord('\nRunning free aptamer dynamics') - if implicitSolvent is False: - # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations - prepPDB(aptamer, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) - else: # prepare prmtop and crd file using LEap in ambertools - printRecord('Implicit solvent: running LEap to generate .prmtop and .crd for relaxed aptamer...') - # os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) - copyfile(aptamer, structureName + '_amb_processed.pdb') - copyfile('./leap_template.in', 'leap.in') - replaceText('leap.in', 'myDNASEQ', structureName) - os.system('tleap -f leap.in > leap.out') - os.system('tail -1 leap.out') # show last line - # printRecord(readFinalLines('leap.out', 1)) # show last line. problematic - structureName += '_amb' # after pdb4amber and saveAmberParm, the file name became structureName_amb_processed.pdb/top/crd - - processedAptamer = structureName + '_processed.pdb' - processedAptamerTrajectory = structureName + '_processed_complete_trajectory.dcd' # this is output file of autoMD + # printRecord('\nRunning free aptamer dynamics') + structureName = aptamer.split('.')[0] # aptamer: eg, "relaxedSequence_0.pdb" or "relaxedSequence_0_processed.pdb" (to resume sampling) - self.autoMD(structure=processedAptamer, binding=False, implicitSolvent=implicitSolvent) # run MD sampling till converged to equilibrium sampling of RC's + if self.params['pick up from chk'] is True: + printRecord('\nResuming a previous free aptamer dynamics') + self.autoMD(structure=aptamer, binding=False, implicitSolvent=implicitSolvent) # In this case: eg, relaxedSequence_0_processed.pdb + processedAptamer = aptamer + processedAptamerTrajectory = structureName + '_complete_trajectory.dcd' # this is output file of autoMD + else: + printRecord('\nRunning a fresh free aptamer dynamics') + if implicitSolvent is False: + # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations + prepPDB(aptamer, self.params['box offset'], self.params['pH'], self.params['ionicStrength'], MMBCORRECTION=True, waterBox=True) + else: # prepare prmtop and crd file using LEap in ambertools + printRecord('Implicit solvent: running LEap to generate .prmtop and .crd for relaxed aptamer...') + # os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) + copyfile(aptamer, structureName + '_amb_processed.pdb') + copyfile('./leap_template.in', 'leap.in') + replaceText('leap.in', 'myDNASEQ', structureName) + os.system('tleap -f leap.in > leap.out') + os.system('tail -1 leap.out') # show last line + # printRecord(readFinalLines('leap.out', 1)) # show last line. problematic + structureName += '_amb' # after pdb4amber and saveAmberParm, the file name became structureName_amb_processed.pdb/top/crd + + processedAptamer = structureName + '_processed.pdb' + self.autoMD(structure=processedAptamer, binding=False, implicitSolvent=implicitSolvent) # run MD sampling till converged to equilibrium sampling of RC's + processedAptamerTrajectory = structureName + '_processed_complete_trajectory.dcd' # this is output file of autoMD printRecord('Free aptamer simulation speed %.1f' % self.ns_per_day + ' ns/day') # print out sampling speed self.checkRuntime() @@ -461,11 +480,11 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): if implicitSolvent is False: cleanTrajectory(processedAptamer, processedAptamerTrajectory) # clean up trajectory for later use. by doing what? - print("Cleaned traj. Start analyzing.") + printRecord("Cleaned traj. Start analyzing.") else: # no water or salt to remove copyfile(processedAptamer, 'clean_' + processedAptamer) # TODO no cleaning for now copyfile(processedAptamerTrajectory, 'clean_' + processedAptamerTrajectory) # TODO no cleaning for now - print("No cleaning in implicit solvent, just copied traj. Start analyzing.") + printRecord("No cleaning in implicit solvent, just copied traj. Start analyzing.") self.dcdDict['sampled aptamer {}'.format(self.i)] = 'clean_' + processedAptamerTrajectory self.pdbDict['sampled aptamer {}'.format(self.i)] = 'clean_' + processedAptamer @@ -514,7 +533,7 @@ def bindingDynamics(self, complex, implicitSolvent=False): # structureName = complex.split('.')[0] printRecord('Running Binding Simulation') # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations - prepPDB(complex, self.params['box offset'], self.params['pH'], self.params['ionic strength'], MMBCORRECTION=True, waterBox=True) + prepPDB(complex, self.params['box offset'], self.params['pH'], self.params['ionicStrength'], MMBCORRECTION=True, waterBox=True) processedComplex = complex.split('.')[0] + '_processed.pdb' processedComplexTrajectory = processedComplex.split('.')[0] + '_complete_trajectory.dcd' # this is output file of autoMD @@ -553,7 +572,7 @@ def autoMD(self, structure, binding=False, implicitSolvent=False): maxIter = self.params['max aptamer sampling iterations'] cutoff = self.params['autoMD convergence cutoff'] - structureName = structure.split('.')[0] # e.g., structure: relaxedSequence_0_amb_processed.pdb + structureName = structure.split('.')[0] # e.g., structure: relaxedSequence_0_amb_processed.pdb (implicit solvent) or relaxedSequence_0_processed.pdb (explicit solvent) if self.params['auto sampling'] is False: # just run MD for the given sampling time self.analyteUnbound = False omm = interfaces.omm(structure=structure, params=self.params, implicitSolvent=implicitSolvent) @@ -606,7 +625,7 @@ def analyzeTrajectory(self, structure, trajectory): # 2D structure analysis pairTraj = getPairTraj(wcTraj) secondaryStructure = analyzeSecondaryStructure(pairTraj) # find equilibrium secondary structure - if self.params['skip MMB'] is False: + if self.actionDict['do 2d analysis'] is True: printRecord('Predicted 2D structure :' + self.ssAnalysis['2d string'][self.i]) # if we did not fold the structure, we probably do not know the secondary structure. printRecord('Actual 2D structure :' + configToString(secondaryStructure)) @@ -654,7 +673,7 @@ def checkRuntime(self): :return: """ projectedMaxRuntime = self.computeRuntime() - buffer = 0.8 # ideally would like a buffer of 20% of the walltime + buffer = 0.9 # ideally would like a buffer of 20% of the walltime doReduction = 0 # if the code is going to take too long, shorten the sampling time until it fits while projectedMaxRuntime > (buffer * self.params['max walltime']): # max walltime is in hours @@ -667,7 +686,7 @@ def checkRuntime(self): printRecord('Sampling time reduced to 100 ps - this run is too expensive, and will now terminate') self.terminateRun() else: - printRecord('Sampling time chunk reduced to {} ns'.format(self.params['sampling time'])) + printRecord('Binding sampling time chunk reduced to {} ns'.format(self.params['sampling time'])) def computeRuntime(self): dt = self.params['sampling time'] # ns in MD sampling after getting (smoothed) 3D structure From fd05afd0e4beca0a4f0f2e50efc8487bc20873eb Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 28 Oct 2021 01:06:23 -0400 Subject: [PATCH 013/126] impSolv-v4: add more inputs from command line --- utils.py | 56 +++++++++++++++++++++++++++++++++++--------------------- 1 file changed, 35 insertions(+), 21 deletions(-) diff --git a/utils.py b/utils.py index 6d55b8a..2ec8af9 100644 --- a/utils.py +++ b/utils.py @@ -1,10 +1,10 @@ """ Utitilies -- how to intuitively distinguish it from analysisTools.py? """ -# from simtk.openmm.app import * # eg. PDBFile -# import simtk.unit as unit -from openmm.app import * -import openmm.unit as unit +from simtk.openmm.app import * # eg. PDBFile +import simtk.unit as unit +# from openmm.app import * +# import openmm.unit as unit import argparse import os @@ -34,13 +34,24 @@ def get_input(): parser.add_argument('--sequence', type=str, default='XXX') parser.add_argument('--peptide', type=str, default='BBB') parser.add_argument('--walltime', type=float, default=24) + parser.add_argument('--temperature', type=float, default=298) + parser.add_argument('--pH', type=float, default=7.0) + parser.add_argument('--ionicStrength', type=float, default=0.1) + parser.add_argument('--Mg', type=float, default=0.05) + parser.add_argument('--impSolv', default=None) + cmd_line_input = parser.parse_args() run = cmd_line_input.run_num sequence = cmd_line_input.sequence peptide = cmd_line_input.peptide walltime = cmd_line_input.walltime + temp = cmd_line_input.temperature + pH = cmd_line_input.pH + ionicStrength = cmd_line_input.ionicStrength + Mg = cmd_line_input.Mg + impSolv = cmd_line_input.impSolv - return [run, sequence, peptide, walltime] + return [run, sequence, peptide, walltime, temp, pH, ionicStrength, Mg, impSolv] def recenterDCD(topology, trajectory): @@ -64,7 +75,7 @@ def __exit__(self, *args): self.interval = self.end - self.start -def print_record(statement, filepath=""): +def printRecord(statement, filepath=""): """ print a string to command line output and a text file :param statement: @@ -129,8 +140,8 @@ def prepPDB(file, boxOffset, pH, ionicStrength, MMBCORRECTION=False, waterBox=Tr fixer.addMissingAtoms() # may need to optimize bonding here fixer.addMissingHydrogens(pH=pH) # add missing hydrogens - # TODO: Don't understand these above yet + if waterBox == True: ionicStrength = float(ionicStrength) * unit.molar positiveIon = 'Na+' # params['positiveion']+'+' @@ -200,6 +211,7 @@ def cleanTrajectory(structure, trajectory): :return: """ u = mda.Universe(structure, trajectory) + # TODO: if u.segments.n_segments > 2: # if > 2 segments, then there must be solvent and salts (assuming nonzero salt concentration) goodStuff = u.segments[:-2].atoms # cut out salts and solvents goodStuff.write("clean_" + structure) # write topology with mda.Writer("clean_" + trajectory, goodStuff.n_atoms) as W: @@ -223,6 +235,8 @@ def extractFrame(structure, trajectory, frame, outFileName): else: atoms = u.atoms atoms.write(outFileName) + if frame == -1: + printRecord('MDAnalysis: save the last frame into: {}'.format(outFileName)) def findAngles(): @@ -241,7 +255,7 @@ def findAngles(): resdict.items()} # 3-letter a.a. code easier to work with for OpenMM with open("backbone_dihedrals.csv") as csv_file: - print_record("Reading CSV file...") + printRecord("Reading CSV file...") read_csv = csv.reader(csv_file, delimiter=",") residue_nums = [] rows = [] @@ -253,7 +267,7 @@ def findAngles(): row_lengths.add(len(row)) # if len(rows) == 1 and params['peptide backbone constraint constant'] != 0: - # print_record("ERROR: Backbone angles file does not have any values, but the constraint constant in main.py is not zero. Exiting run.") + # printRecord("ERROR: Backbone angles file does not have any values, but the constraint constant in main.py is not zero. Exiting run.") # exit() if len(row_lengths) != 1: # won't work if there is 1 more faulty input for line 1, and 4 inputs for line 2 @@ -263,20 +277,20 @@ def findAngles(): if len(rows[i]) != 4: rows_unequal.append(i + 1) - print_record("ERROR: Incorrect number of inputs for rows:") + printRecord("ERROR: Incorrect number of inputs for rows:") for unequal_row in rows_unequal: - print_record(unequal_row) + printRecord(unequal_row) - print_record("Exiting run.") + printRecord("Exiting run.") exit() elif mode(residue_nums) != residue_nums: - print_record("ERROR: More than one input row for a residue_num in backbone_dihedrals.csv; exiting run.") + printRecord("ERROR: More than one input row for a residue_num in backbone_dihedrals.csv; exiting run.") exit() else: # everything should be correct here - print_record("Finding angles to constrain...") + printRecord("Finding angles to constrain...") angles_to_constrain = [] for i in range(len(rows)): @@ -308,18 +322,18 @@ def buildPeptide(peptide, customAngles=False): print('custom angles=', customAngles) geo = Geometry.geometry(peptide[0]) # angles_to_constrain = findAngles() # all values in the list are strings - # print_record("Found angles_to_constrain successfully, beginning to constrain...\n") + # printRecord("Found angles_to_constrain successfully, beginning to constrain...\n") if customAngles: - print_record("CustomAngles on\n") + printRecord("CustomAngles on\n") angles_to_constrain = findAngles() # all values in the list are strings - print_record("Found angles_to_constrain successfully, beginning to constrain...\n") + printRecord("Found angles_to_constrain successfully, beginning to constrain...\n") phis = {row[0]: float(row[1]) for row in angles_to_constrain} psis = {row[0]: float(row[2]) for row in angles_to_constrain} for row in angles_to_constrain: if int(row[0]) == 0: - print_record('phi[0] and psi[0]:', phis[row[0]], psis[row[0]], "\n") # only used for debugging + printRecord('phi[0] and psi[0]:', phis[row[0]], psis[row[0]], "\n") # only used for debugging geo.phi, geo.psi = phis[row[0]], psis[row[0]] structure = PeptideBuilder.initialize_res(peptide[0]) @@ -330,17 +344,17 @@ def buildPeptide(peptide, customAngles=False): if customAngles: for row in angles_to_constrain: if int(row[0]) == i: - print_record(f'phi[{i}] and psi[{i}]: {phis[str(i)]}, {psis[str(i)]}\n') # only used for debugging + printRecord(f'phi[{i}] and psi[{i}]: {phis[str(i)]}, {psis[str(i)]}\n') # only used for debugging geo.phi, geo.psi = phis[str(i)], psis[str(i)] - print_record("Adding Residue...\n") + printRecord("Adding Residue...\n") PeptideBuilder.add_residue(structure, geo) if customAngles: constrain_str = " with custom angles & constraints" else: constrain_str = "" - print_record("Successfully built peptide" + constrain_str + "\n") + printRecord("Successfully built peptide" + constrain_str + "\n") # PeptideBuilder.add_terminal_OXT(structure) # OpenMM will not run without this, but LightDock will not run with it. Solution, add terminal oxygen in prepPDB after docking From e1d82e3bd8f1c10363f91d02c7deb5faec26c42e Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Sat, 30 Oct 2021 12:11:13 -0400 Subject: [PATCH 014/126] impSolv-v4: fix bug of --impSolv in main.py "--impSolv=HCT" in the command line would pass HCT as a string, whereas createSystem() does not take a string but a class of HCT. Same for the other 4 supported implicit solvent models. --- freeImATP_HCT.sh | 2 +- main.py | 21 ++++++++++++++++++--- 2 files changed, 19 insertions(+), 4 deletions(-) diff --git a/freeImATP_HCT.sh b/freeImATP_HCT.sh index 0a2e606..aced645 100644 --- a/freeImATP_HCT.sh +++ b/freeImATP_HCT.sh @@ -53,5 +53,5 @@ date -u # python ./main.py --run_num=2 --sequence='AGCCTCGTCTGTTCTCCCGGCAGTGTGGGCGAATCTATGCGTACCGTTCGATATCGTGGGGAAGACAAGCAGACGT' --peptide='A' --walltime=60 --temperature=298 --pH=7.4 --ionicStrength=0.137 --Mg=0.05 --impSolv=HCT # ATP: -python ./main.py --run_num=3 --sequence='CCTGGGGGAGTATTGCGGAGGAAGG' --peptide='A' --walltime=10 --temperature=298 --pH=7.4 --ionicStrength=0.150 --Mg=0.005 --impSolv=HCT +python ./main.py --run_num=3 --sequence='CCTGGGGGAGTATTGCGGAGGAAGG' --peptide='A' --walltime=10 --temperature=298 --pH=7.4 --ionicStrength=0.150 --Mg=0.005 --impSolv='HCT' date -u diff --git a/main.py b/main.py index 66c39cc..b3309ef 100644 --- a/main.py +++ b/main.py @@ -31,7 +31,7 @@ params['ionicStrength'] = cmdLineInputs[6] # Molar - sodium concentration - used to predict secondary structure and add ions to simulation box, must be 1100 M > [Na] > 50 for nupack to run # TODO: how about adding other ions? Expand the FF as well? params['[Mg]'] = cmdLineInputs[7] # Molar - magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT add Mg to MD simulations - params['implicit solvent model'] = cmdLineInputs[8] + params['impSolv'] = cmdLineInputs[8] # this is a string, cannot be used as parameter in prmtop.createSys()! params['pressure'] = 1 # atmosphere elif params['device'] == 'local': @@ -140,8 +140,24 @@ params['hydrogen mass'] = 1.5 # in a.m.u. - we can increase the sampling time if we use heavier hydrogen params['peptide backbone constraint constant'] = 0 # 10000 # constraint on the peptide's dihedral angles. force constant k. +# Specify implicit solvent model params['implicit solvent'] = True # implicit solvent or explicit solvent if params['implicit solvent']: + # Select an implicit solvent model + if params['impSolv'] == 'HCT': + params['implicit solvent model'] = HCT + elif params['impSolv'] == 'OBC1': + params['implicit solvent model'] = OBC1 + elif params['impSolv'] == 'OBC2': + params['implicit solvent model'] = OBC2 + elif params['impSolv'] == 'GBn': + params['implicit solvent model'] = GBn + elif params['impSolv'] == 'GBn2': + params['implicit solvent model'] = GBn2 + else: + raise ValueError('Illegal choice of implicit solvent model. Currently supported: HCT, OBC1, OBC2, GBn or GBn2') + # sys.exit() + params['nonbonded method'] = CutoffNonPeriodic # or NoCutoff ''' When building a system in implicit solvent, there's no periodic boundary condition; so cannot use Ewald, PME, or LJPME => either NoCutoff or CutoffNonPeriodic. Question: what about params['ewald error tolerance']???? It doesn't matter or will cause conflict? Check source code. @@ -149,8 +165,7 @@ More on PBC: Periodic boundary conditions are used to avoid surface effects in explicit solvent simulations. Since implicit solvent simulations do not have solvent boundaries (the continuum goes on forever), there is rarely a reason to use periodic boundary conditions in implicit solvent simulations.''' params['leap template'] = 'leap_template.in' - # params['implicit solvent model'] = HCT # only meaningful if implicit solvent is True - params['implicit solvent salt conc'] = 0.150 # molar/unit. Salt conc in solvent: converted to debye length (kappa) using the provided temperature and solventDielectric (see interfaces.py for detailed walk-through) + params['implicit solvent salt conc'] = params['ionicStrength'] # molar/unit. Salt conc in solvent: converted to debye length (kappa) using the provided temperature and solventDielectric (see interfaces.py for detailed walk-through) # need to be user input params['implicit solvent Kappa'] = None # Debye screening parameter (reciprocal of Debye_length). 1/angstroms. If it's specfied, will ignore "salt conc". params['soluteDielectric'] = 1.0 # default value = 1.0, meaning no screening effect at all. From 669f4e9deef5f4aefbded0fd7313884909a070bb Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Mon, 10 Jan 2022 15:47:13 -0500 Subject: [PATCH 015/126] Modify import statements for local and cluster run --- pdbfixersource.py | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/pdbfixersource.py b/pdbfixersource.py index c05e98a..371996e 100644 --- a/pdbfixersource.py +++ b/pdbfixersource.py @@ -40,10 +40,23 @@ from simtk.openmm.app.element import hydrogen, oxygen from simtk.openmm.app.forcefield import NonbondedGenerator +# # # importing 'simtk.openmm' is deprecated. Import 'openmm' instead +# # # There is another statement down under "try" that needs update!!!! +# import openmm as mm +# import openmm.app as app +# import openmm.unit as unit +# from openmm.app.internal.pdbstructure import PdbStructure +# from openmm.app.internal.pdbx.reader.PdbxReader import PdbxReader +# from openmm.app.element import hydrogen, oxygen +# from openmm.app.forcefield import NonbondedGenerator + + # Support Cythonized functions in OpenMM 7.3 # and also implementations in older versions. try: from simtk.openmm.app.internal import compiled + # from openmm.app.internal import compiled + matchResidue = compiled.matchResidueToTemplate except ImportError: matchResidue = app.forcefield._matchResidue From 8fdcf879b7c0beeff4f4eeb6666a32a348c09c26 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Mon, 10 Jan 2022 16:44:05 -0500 Subject: [PATCH 016/126] Update example_sub.sh --- EXAMPLE_SUB.sh | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/EXAMPLE_SUB.sh b/EXAMPLE_SUB.sh index e3c93da..2cdd729 100644 --- a/EXAMPLE_SUB.sh +++ b/EXAMPLE_SUB.sh @@ -37,13 +37,18 @@ pip install --no-index -r requirements.txt #pip install /cvmfs/soft.computecanada.ca/custom/python/wheelhouse/gentoo/generic/numpy-1.20.2+computecanada-cp37-cp37m-linux_x86_64.whl #ambertools21 and ambertools20 seems to contain numpy already: numpy-1.21.2 -pip install --upgrade numpy +pip install --no-index --upgrade numpy # Without this upgrade, numpy tends to give error for some packages such as mdtraj on beluga (2021-10-08) pip install ~/projects/def-simine/programs/opendnaWheels/seqfold-0.7.7-py3-none-any.whl pip install ~/projects/def-simine/programs/opendnaWheels/PeptideBuilder-1.1.0-py3-none-any.whl +# https://pypi.org/project/PeptideBuilder/1.1.0/ +# https://www.wheelodex.org/projects/peptidebuilder/ pip install ~/projects/def-simine/programs/opendnaWheels/nupack-4.0.0.23-cp37-cp37m-linux_x86_64.whl python -c "import simtk.openmm" -python ./main.py --run_num=0 --sequence='CCCGGGCCCGGG' --peptide='YRRYRRYRRY' --walltime=4 -# python ./main.py --run_num=0 --sequence='AACGCTTTTTGCGTT' --peptide='YQTQTNSPRRAR' --walltime=4 +date -u +# seq1: +python ./main.py --run_num=1 --sequence='AACGCTTTTTGCGTA' --peptide='A' --walltime=10 --temperature=310 --pH=7.4 --ionicStrength=0.163 --Mg=0.05 --impSolv='HCT' + +date -u From b76836169adc68ddb7a0780137a062e3f01dc64b Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 11 Jan 2022 09:32:07 -0500 Subject: [PATCH 017/126] Complete the params for local run --- main.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/main.py b/main.py index b3309ef..9e7772c 100644 --- a/main.py +++ b/main.py @@ -41,12 +41,13 @@ params['peptide'] = 'A' # 'YQTQTNSPRRAR' # 'YRRYRRYRRY' # 'YQTQTNSPRRAR' # manually set peptide # if no peptide, use ``False`` params['max walltime'] = 3 * 24 # maximum walltime in hours # Physical params - params['pressure'] = 0 # atmosphere + params['pressure'] = 1 # atmosphere params['temperature'] = 298 # Kevin - used to predict secondary structure and for MD thermostat params['ionicStrength'] = 0.150 # Molar - sodium concentration - used to predict secondary structure and add ions to simulation box, must be 1100 M > [Na] > 50 for nupack to run params['[Mg]'] = 0.005 # Molar - magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT add Mg to OpenMM simulation: currently only monovalent ions are supported for explicit solvent. params['pH'] = 7.4 # simulation will automatically protonate the peptide up to this pH. Used in OpenMM for waterBox - + params['impSolv'] = 'HCT' # 'HCT', 'OBC1', 'OBC2', 'GBn' or 'GBn2' + ''' Modes, in order of increasing cost '2d structure': ssString, pair list and probability From 449711f7311ec860f69cc334e6ea1562669e7b51 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 11 Jan 2022 09:41:04 -0500 Subject: [PATCH 018/126] Clean up MMB in main.py --- main.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/main.py b/main.py index 9e7772c..473eece 100644 --- a/main.py +++ b/main.py @@ -176,7 +176,7 @@ if params['device'] == 'local': params['workdir'] = '/Users/taoliu/PycharmProjects/myOpenDNA/TestImpSolv/mcKeague/runs' params['mmb dir'] = '/Users/taoliu/Desktop/software/Installer.3_0.OSX/lib' - params['mmb'] = '/Users/taoliu/Desktop/software/Installer.3_0.OSX/bin/MMB' + params['mmb'] = '/Users/taoliu/Desktop/software/Installer.3_0.OSX/bin/MMB' # MMB executable # lightdock python scripts: they will be copied to 'ld_scripts' in workdir # therefore all addresses are relative to the workdir @@ -193,7 +193,6 @@ params['mmb dir'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64' params['mmb'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64/MMB.2_14.Linux64' # need to tell OS where to find the library files. All MMB files are in the same direcotory. - # In ~/.bash_profile: export DYLD_LIBRARY_PATH= # lightdock python scripts: they will be copied to 'ld_scripts' in workdir # thereofre all addresses are relative to the workdir From 60a42ae7017edb3ac097af72dae255de9bdc5dd8 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 11 Jan 2022 17:55:27 -0500 Subject: [PATCH 019/126] Fixed the typo in "self.mmbDylibPath" --- interfaces.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/interfaces.py b/interfaces.py index ac90943..29365d9 100644 --- a/interfaces.py +++ b/interfaces.py @@ -30,7 +30,6 @@ def __init__(self, sequence, temperature, ionicStrength, mgConc=0): self.sequence = sequence self.temperature = temperature self.ionicStrength = ionicStrength - self.naConc = ionicStrength self.mgConc = mgConc self.R = 0.0019872 # ideal gas constant in kcal/mol/K @@ -115,7 +114,7 @@ def __init__(self, sequence, pairList, params, ind1, intervalLength=None): self.mmbPath = params['mmb'] # Conditions used to decide how to run MMB executable - self.mmbDylidPath = params['mmb dir'] + self.mmbDylibPath = params['mmb dir'] self.device = params['device'] self.localDevicePlatform = params['local device platform'] @@ -171,7 +170,7 @@ def fold(self): attempts += 1 if (self.device == 'local') and (self.localDevicePlatform == 'macos'): # special care for macos - os.system('export DYLD_LIBRARY_PATH=' + self.mmbDylidPath + ';' + self.mmbPath + ' -c ' + self.comFile + ' > outfiles/fold.out') + os.system('export DYLD_LIBRARY_PATH=' + self.mmbDylibPath + ';' + self.mmbPath + ' -c ' + self.comFile + ' > outfiles/fold.out') else: os.system(self.mmbPath + ' -c ' + self.comFile + ' > outfiles/fold.out') # should we append new outputs to the fold.out? From 84509553ba14d4ff0cdf32b51c3f826231e743e7 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 11 Jan 2022 20:45:03 -0500 Subject: [PATCH 020/126] Update opendna.py: clean up and MD smoothing clean up some comments. Update the pipeline control of MD smoothing. --- opendna.py | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/opendna.py b/opendna.py index 317193a..a75a6d9 100644 --- a/opendna.py +++ b/opendna.py @@ -257,7 +257,7 @@ def run(self): printRecord('Skip all the steps before MD sampling to resume previous sampling from .chk file') num_2dSS = 1 # quick and dirty - else: # just skipped nupack or seqfold + else: # just skipped nupack or seqfold and MMB printRecord('Starting with an existing folded strcuture.') num_2dSS = 1 # quick and dirty @@ -269,15 +269,19 @@ def run(self): if self.actionDict['do MMB']: # fold 2D into 3D self.foldSequence(self.sequence, self.pairList) - elif self.params['pick up from chk'] is False: # start with a folded initial structure: skipped MMB but will do MD smooth + elif self.params['pick up from chk'] is False: # skipped MMB but not to pick up a MD => this is to start with a folded initial structure: skipped MMB but will do MD smooth self.pdbDict['folded sequence {}'.format(self.i)] = self.params['folded initial structure'] self.pdbDict['representative aptamer {}'.format(self.i)] = self.params['folded initial structure'] # in "coarse dock" mode. - if self.actionDict['do smoothing']: - if self.params['skip MMB'] is False: - self.MDSmoothing(self.pdbDict['mmb folded sequence {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds - else: - self.MDSmoothing(self.pdbDict['folded sequence {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds + if self.params['skip smoothing'] is True: + printRecord('\nSkipping smoothing and starting MD sampling using the folded structure.') + self.pdbDict['relaxed sequence {}'.format(self.i)] = 'foldedSequence_0.pdb' + else: + if self.actionDict['do smoothing']: + if self.params['skip MMB'] is False: + self.MDSmoothing(self.pdbDict['mmb folded sequence {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds + else: + self.MDSmoothing(self.pdbDict['folded sequence {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds if self.actionDict['get equil repStructure']: # definitely did smoothing if want an equil structure if self.params['pick up from chk'] is False: @@ -433,10 +437,6 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # # Another possible way to extract the last frame is to use OpenMM: omm.extractLastFrame(self.pdbDict['relaxed sequence {}'.format(self.i)]) - # # testing - # extractFrame(processedStructure, processedStructureTrajectory, -1, "MDA_relaxed.pdb") - # omm.extractLastFrame("OpenMM_relaxed.pdb") - self.pdbDict['representative aptamer {}'.format(self.i)] = 'relaxedSequence_{}.pdb'.format(self.i) # in "smooth dock" mode def runFreeAptamer(self, aptamer, implicitSolvent=False): From d9a3e9c63b1bcc44290e1cb78e766799be697185 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 11 Jan 2022 20:45:28 -0500 Subject: [PATCH 021/126] Update main.py w minor changes in pipeline control Added: params['skip smoothing'] --- main.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/main.py b/main.py index 473eece..7e26849 100644 --- a/main.py +++ b/main.py @@ -75,6 +75,9 @@ params['foldFidelity'] = 0.9 # if folding fidelity < this value, refold; unless the fold speed is 'quick' params['equilibration time'] = 0.1 # 0.01 # initial equilibration time in nanoseconds params['smoothing time'] = 1 # ns. MD relax after getting the initial 3D structure from user or MMB before sampling +# smoothing is skipped in this case: after skipping MMB and under "free aptamer" mode: no need to run separate smoothing. +params['skip smoothing'] = False + params['sampling time'] = 100 # sampling time in nanoseconds - in auto-sampling, this is the segment-length for each segment params['auto sampling'] = False # 'True': run sampling till RC's equilibrate; 'False': just run sampling for 'sampling time' params['time step'] = 2.0 # MD time step in fs From 7e38bee79fdd2844fa00a33f46f0383e3c128ac5 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 11 Jan 2022 21:37:29 -0500 Subject: [PATCH 022/126] Update interfaces.py: clean up Remove redundant comments and code --- interfaces.py | 22 +--------------------- 1 file changed, 1 insertion(+), 21 deletions(-) diff --git a/interfaces.py b/interfaces.py index 29365d9..99fa8c3 100644 --- a/interfaces.py +++ b/interfaces.py @@ -132,7 +132,6 @@ def run(self): return self.MDAfoldFidelity, self.MMBfoldFidelity - # # myOwn def generateCommandFile(self): copyfile(self.template, self.comFile) # make a command file replaceText(self.comFile, 'SEQUENCE', self.sequence) @@ -147,19 +146,6 @@ def generateCommandFile(self): for i in range(len(self.pairList)): filledString = 'baseInteraction A {} WatsonCrick A {} WatsonCrick Cis'.format(self.pairList[i, 0], self.pairList[i, 1]) addLine(self.comFile, filledString, lineNum + 1) - # def generateCommandFile(self): - # copyfile(self.template, self.comFile) # make command file - # replaceText(self.comFile, 'SEQUENCE', self.sequence) - # replaceText(self.comFile, 'TEMPERATURE', str(self.temperature - 273)) # probably not important, but we can add the temperature in C - # if self.foldSpeed == 'long': - # replaceText(self.comFile, 'INTERVAL', str(self.intervalLength)) - - # baseString = '#baseInteraction A IND WatsonCrick A IND2 WatsonCrick Cis' - # lineNum = findLine(self.comFile, baseString) # find the line number to start enumerating base pairs - - # for i in range(len(self.pairList)): - # filledString = 'baseInteraction A {} WatsonCrick A {} WatsonCrick Cis'.format(self.pairList[i, 0], self.pairList[i, 1]) - # addLine(self.comFile, filledString, lineNum + 1) def fold(self): # run fold - sometimes this errors for no known reasons - keep trying till it works @@ -260,8 +246,7 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): # Integration options self.dt = params['time step'] / 1000 * unit.picosecond - # self.friction = params['friction'] / unit.picosecond # relocate it right before Integrator setup - + self.quickSim = params['test mode'] # Simulation options @@ -309,11 +294,6 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): self.system = self.forcefield.createSystem(self.topology, nonbondedMethod=self.nonbondedMethod, nonbondedCutoff=self.nonbondedCutoff, constraints=self.constraints, rigidWater=self.rigidWater, hydrogenMass=self.hydrogenMass, ewaldErrorTolerance=self.ewaldErrorTolerance) # ewaldErrorTolerance: as "**args": Arbitrary additional keyword arguments may also be specified. This allows extra parameters to be specified that are specific to particular force fields. - for atom in self.topology.atoms(): - if atom.residue.name == 'Y' or atom.residue.name == 'TYR': - printRecord("The first amino acid of the peptide (TYR) belongs to chain ID = " + str(atom.residue.chain.index)) - # TODO why looking for the TYR? covid peptide residue? - else: # create a system using prmtop file and use implicit solvent self.prmtop = AmberPrmtopFile(self.structureName + '.top') # e.g. foldedSequence_amb_processed.top or relaxedSequence_0_amb_processed.top self.inpcrd = AmberInpcrdFile(self.structureName + '.crd') From 210180ee8c5c83f63c30d117b9a0aac4b6939215 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 11 Jan 2022 21:56:00 -0500 Subject: [PATCH 023/126] Update EXAMPLE_SUB.sh Update the example_sub.sh for local run --- EXAMPLE_SUB.sh | 63 +++++++++++++------------------------------------- 1 file changed, 16 insertions(+), 47 deletions(-) diff --git a/EXAMPLE_SUB.sh b/EXAMPLE_SUB.sh index 2cdd729..2fafa3a 100644 --- a/EXAMPLE_SUB.sh +++ b/EXAMPLE_SUB.sh @@ -1,54 +1,23 @@ #!/bin/bash -#SBATCH --account=ACCOUNT -#SBATCH --gres=gpu:v100:1 -#SBATCH --cpus-per-task=1 -#SBATCH --mem=4G -#SBATCH --time=0-4:00 -#SBATCH --mail-user=YOUR EMAIL -#SBATCH --mail-type=END +# For local run -# put your MMB path here. Don't use ~ -export LD_LIBRARY_PATH="/home/taoliu/projects/def-simine/programs/MMB/Installer.2_14.Linux64" +# Make sure to install all the required packages and their dependence +pip install --upgrade pip +pip install -r requirements.txt -module load python/3.7 -#module load StdEnv/2020 -#module load gcc/9.3.0 -#module load openmpi/4.0.3 -#module load cuda/11.0 +# MDAnalysis: https://www.mdanalysis.org/pages/installation_quick_start/ +conda config --add channels conda-forge +conda install mdanalysis +# LightDock: # https://lightdock.org/ +pip install lightdock -# To load AmberTools21 (from https://docs.computecanada.ca/wiki/AMBER) -# to use tleap to generate .prmtop file -#module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 ambertools/21 -#source $EBROOTAMBERTOOLS/amber.sh -# Or load AmberTools20 (GPU version) -module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 amber/20.9-20.15 - -module load python openmm - -virtualenv --no-download $SLURM_TMPDIR/env # need to load a Python module before running virtualenv -source $SLURM_TMPDIR/env/bin/activate -pip install --no-index --upgrade pip -pip install --no-index MDAnalysis -pip install --no-index lightdock -pip install --no-index -r requirements.txt - -#pip install numpy==1.20.2 -#pip install --no-index numpy==1.20.2 # why didn't Michael use --no-index here? -#pip install /cvmfs/soft.computecanada.ca/custom/python/wheelhouse/gentoo/generic/numpy-1.20.2+computecanada-cp37-cp37m-linux_x86_64.whl - -#ambertools21 and ambertools20 seems to contain numpy already: numpy-1.21.2 -pip install --no-index --upgrade numpy -# Without this upgrade, numpy tends to give error for some packages such as mdtraj on beluga (2021-10-08) - -pip install ~/projects/def-simine/programs/opendnaWheels/seqfold-0.7.7-py3-none-any.whl -pip install ~/projects/def-simine/programs/opendnaWheels/PeptideBuilder-1.1.0-py3-none-any.whl -# https://pypi.org/project/PeptideBuilder/1.1.0/ -# https://www.wheelodex.org/projects/peptidebuilder/ -pip install ~/projects/def-simine/programs/opendnaWheels/nupack-4.0.0.23-cp37-cp37m-linux_x86_64.whl -python -c "import simtk.openmm" +# Seqfold: https://pypi.org/project/seqfold/ +pip install seqfold +# NUPACK: download wheel from here: http://www.nupack.org/downloads +pip install +# PeptideBuilder: # https://pypi.org/project/PeptideBuilder/1.1.0/ # https://www.wheelodex.org/projects/peptidebuilder/ +pip install PeptideBuilder date -u -# seq1: -python ./main.py --run_num=1 --sequence='AACGCTTTTTGCGTA' --peptide='A' --walltime=10 --temperature=310 --pH=7.4 --ionicStrength=0.163 --Mg=0.05 --impSolv='HCT' - +python ./main.py date -u From 23e18f8c3aad07b4e51098bb1d7de0e07751a083 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 11 Jan 2022 22:03:51 -0500 Subject: [PATCH 024/126] Update main.py Update the main.py for local run --- main.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/main.py b/main.py index 7e26849..d259766 100644 --- a/main.py +++ b/main.py @@ -11,7 +11,7 @@ warnings.filterwarnings("ignore", category=DeprecationWarning) params = {} -params['device'] = 'cluster' # 'local' or 'cluster' +params['device'] = 'local' # 'local' or 'cluster' params['platform'] = 'CUDA' # 'CUDA' or 'CPU' params['platform precision'] = 'single' # 'single' or 'double'. Only relevant on 'CUDA' platform @@ -38,7 +38,7 @@ params['local device platform'] = 'macos' # macos, or linux or windows params['run num'] = 1 # manual setting, for 0, do a fresh run, for != 0, pickup on a previous run params['sequence'] = 'CCTGGGGGAGTATTGCGGAGGAAGG' # AACGCTTTTTGCGTT # 'CCCGGGCCCGGG' # manually set sequence # ATP aptamer - params['peptide'] = 'A' # 'YQTQTNSPRRAR' # 'YRRYRRYRRY' # 'YQTQTNSPRRAR' # manually set peptide # if no peptide, use ``False`` + params['peptide'] = False # 'YQTQTNSPRRAR' # 'YRRYRRYRRY' # 'YQTQTNSPRRAR' # manually set peptide # if no peptide, use ``False`` params['max walltime'] = 3 * 24 # maximum walltime in hours # Physical params params['pressure'] = 1 # atmosphere @@ -207,7 +207,7 @@ params['lgd rank path'] = 'python ld_scripts/lgd_rank.py' params['lgd top path'] = 'python ld_scripts/lgd_top.py' -# MMB control files +# MMB control files: be sure to download them from this GitHub repo together witht code. params['mmb params'] = 'lib/mmb/parameters.csv' params['mmb normal template'] = 'lib/mmb/commands.template.dat' params['mmb quick template'] = 'lib/mmb/commands.template_quick.dat' # fold speed: quick From 9484db20db08bf7d23175aa90dffd921a2a1f0b3 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 11 Jan 2022 22:05:31 -0500 Subject: [PATCH 025/126] Update the opendna.py for local run Update the opendna.py for local run --- opendna.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/opendna.py b/opendna.py index a75a6d9..8ffd373 100644 --- a/opendna.py +++ b/opendna.py @@ -199,7 +199,7 @@ def setup(self): # move to working dir os.chdir(self.workDir) - if self.peptide == 'A': + if self.peptide is False printRecord('Simulating free aptamer: {}'.format(self.sequence)) else: printRecord('Simulating {} with {}'.format(self.sequence, self.peptide)) From 922815b7ec0b56ca287ab1d6e37c662003d61529 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 11 Jan 2022 22:07:47 -0500 Subject: [PATCH 026/126] Update the interfaces.py for local run Update the interfaces.py for local run: change import statements regarding OpenMM --- interfaces.py | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/interfaces.py b/interfaces.py index 99fa8c3..564e3d3 100644 --- a/interfaces.py +++ b/interfaces.py @@ -10,12 +10,9 @@ from numpy import pi from nupack import * -from simtk.openmm import * # In fact what happens under the hood: from openmm import * -from simtk.openmm.app import * -import simtk.unit as unit -# from openmm import * -# from openmm.app import * -# import openmm.unit as unit +from openmm import * +from openmm.app import * +import openmm.unit as unit from utils import * from analysisTools import * From 9e47df03f860776f64f552456cec573b5e8660c2 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 11 Jan 2022 22:09:22 -0500 Subject: [PATCH 027/126] Update the pdbfixersource.py for local run Update the pdbfixersource.py for local run: change import statements regarding OpenMM --- pdbfixersource.py | 32 +++++++++++--------------------- 1 file changed, 11 insertions(+), 21 deletions(-) diff --git a/pdbfixersource.py b/pdbfixersource.py index 371996e..c326b49 100644 --- a/pdbfixersource.py +++ b/pdbfixersource.py @@ -32,30 +32,20 @@ __author__ = "Peter Eastman" __version__ = "1.7" -import simtk.openmm as mm -import simtk.openmm.app as app -import simtk.unit as unit -from simtk.openmm.app.internal.pdbstructure import PdbStructure -from simtk.openmm.app.internal.pdbx.reader.PdbxReader import PdbxReader -from simtk.openmm.app.element import hydrogen, oxygen -from simtk.openmm.app.forcefield import NonbondedGenerator - -# # # importing 'simtk.openmm' is deprecated. Import 'openmm' instead -# # # There is another statement down under "try" that needs update!!!! -# import openmm as mm -# import openmm.app as app -# import openmm.unit as unit -# from openmm.app.internal.pdbstructure import PdbStructure -# from openmm.app.internal.pdbx.reader.PdbxReader import PdbxReader -# from openmm.app.element import hydrogen, oxygen -# from openmm.app.forcefield import NonbondedGenerator - +# # importing 'simtk.openmm' is deprecated. Import 'openmm' instead +# # There is another statement down under "try" +import openmm as mm +import openmm.app as app +import openmm.unit as unit +from openmm.app.internal.pdbstructure import PdbStructure +from openmm.app.internal.pdbx.reader.PdbxReader import PdbxReader +from openmm.app.element import hydrogen, oxygen +from openmm.app.forcefield import NonbondedGenerator # Support Cythonized functions in OpenMM 7.3 # and also implementations in older versions. -try: - from simtk.openmm.app.internal import compiled - # from openmm.app.internal import compiled +try: + from openmm.app.internal import compiled matchResidue = compiled.matchResidueToTemplate except ImportError: From 52f4a3deffd08ec3922157c8894a4784c78f7639 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 11 Jan 2022 22:10:14 -0500 Subject: [PATCH 028/126] Update the utils.py for local run Update the utils.py for local run: change import statements regarding OpenMM --- utils.py | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/utils.py b/utils.py index 2ec8af9..d6d741e 100644 --- a/utils.py +++ b/utils.py @@ -1,10 +1,8 @@ """ Utitilies -- how to intuitively distinguish it from analysisTools.py? """ -from simtk.openmm.app import * # eg. PDBFile -import simtk.unit as unit -# from openmm.app import * -# import openmm.unit as unit +from openmm.app import * +import openmm.unit as unit import argparse import os From bb858a8d5ca6be09a42e716a5c8cb48510ca397f Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 15:41:24 -0500 Subject: [PATCH 029/126] Rename README_OpenMM.md to Module_Readme/README_OpenMM.md --- README_OpenMM.md => Module_Readme/README_OpenMM.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) rename README_OpenMM.md => Module_Readme/README_OpenMM.md (96%) diff --git a/README_OpenMM.md b/Module_Readme/README_OpenMM.md similarity index 96% rename from README_OpenMM.md rename to Module_Readme/README_OpenMM.md index 6e25425..ea21abf 100644 --- a/README_OpenMM.md +++ b/Module_Readme/README_OpenMM.md @@ -10,4 +10,4 @@ In the future, we hope to implement implicit solvation in OpenMM, which unfortun The OpenMM code itself is fairly self-explanatory, and we direct users to the excellent [documentation](http://docs.openmm.org/latest/userguide/index.html). One final point worth noting is that is is not clear whether the AMOEBA force field functional form implemented in OpenMM (corresponding the AMOEBA13) is fully compatible with e.g., the new nucleic acid parameters in AMOEBABIO18, even if one appropriately converts the TINKER .prm files to OpenMM .xml parameter files. -For this reason, we advise users interested in AMOEBA simulations to look at our TINKER-based implementation of [E2EDNA](https://github.com/InfluenceFunctional/E2EDNA), which while less automated, is tailor-made for usage with AMOEBA. \ No newline at end of file +For this reason, we advise users interested in AMOEBA simulations to look at our TINKER-based implementation of [E2EDNA](https://github.com/InfluenceFunctional/E2EDNA), which while less automated, is tailor-made for usage with AMOEBA. From edcedf7b823ceb150b544bff44c1c3a9f48a0c21 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 15:41:57 -0500 Subject: [PATCH 030/126] Rename README_CONSTRAINTS.md to Module_Readme/README_CONSTRAINTS.md --- README_CONSTRAINTS.md => Module_Readme/README_CONSTRAINTS.md | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename README_CONSTRAINTS.md => Module_Readme/README_CONSTRAINTS.md (100%) diff --git a/README_CONSTRAINTS.md b/Module_Readme/README_CONSTRAINTS.md similarity index 100% rename from README_CONSTRAINTS.md rename to Module_Readme/README_CONSTRAINTS.md From 558e2ead5e7fb6d009442d3751d4c21503e2734f Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 15:42:14 -0500 Subject: [PATCH 031/126] Rename README_E2EDNA.md to Module_Readme/README_E2EDNA.md --- README_E2EDNA.md => Module_Readme/README_E2EDNA.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) rename README_E2EDNA.md => Module_Readme/README_E2EDNA.md (99%) diff --git a/README_E2EDNA.md b/Module_Readme/README_E2EDNA.md similarity index 99% rename from README_E2EDNA.md rename to Module_Readme/README_E2EDNA.md index 936bc4e..e08c239 100644 --- a/README_E2EDNA.md +++ b/Module_Readme/README_E2EDNA.md @@ -70,4 +70,4 @@ OpenDNA will repeat simulations of this length until either a predetermined maxi The two current conditions for calling off an MD run are: * The system has reached equilibrium, within a target thereshold. Equilibration here is defined by the eigenvalue-weighted average slopes of the principal components of the 3D trajectory approaching zero, indicating either static behaviour or a sufficiently well-explored potential energy surface. -* Unbinding: if OpenDNA detects that the analyte has detached from the aptamer and does not make contact for a preset amount of time (default = 1 nanosecond), the binding simulation will cut off, and the analyte-peptide pair are considered to be non-binding. \ No newline at end of file +* Unbinding: if OpenDNA detects that the analyte has detached from the aptamer and does not make contact for a preset amount of time (default = 1 nanosecond), the binding simulation will cut off, and the analyte-peptide pair are considered to be non-binding. From 387e9f11b09a399893c04b279676a53156311b19 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 15:43:05 -0500 Subject: [PATCH 032/126] Rename README_MMB.md to Module_Readme/README_MMB.md --- README_MMB.md => Module_Readme/README_MMB.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) rename README_MMB.md => Module_Readme/README_MMB.md (97%) diff --git a/README_MMB.md b/Module_Readme/README_MMB.md similarity index 97% rename from README_MMB.md rename to Module_Readme/README_MMB.md index 0f36874..0d28706 100644 --- a/README_MMB.md +++ b/Module_Readme/README_MMB.md @@ -17,4 +17,4 @@ It is worth noting that MMB outputs, while technically valid 3D representations One may consider the raw MMB output as a 'coarse' or highly strained version of the 3D structure of the aptamer, which generally benefits from relaxation via MD simulation. Finally, MMB output .pdb files are a bit quirky, and require post-processing to run properly in OpenMM. -See the comments in opendna.prepPDB for details. \ No newline at end of file +See the comments in opendna.prepPDB for details. From 5ca60a32ccbad7786b6fe56ec7954570b6eca7b9 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 15:44:46 -0500 Subject: [PATCH 033/126] Rename README_LightDock.md to Module_Readme/README_LightDock.md --- README_LightDock.md => Module_Readme/README_LightDock.md | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename README_LightDock.md => Module_Readme/README_LightDock.md (100%) diff --git a/README_LightDock.md b/Module_Readme/README_LightDock.md similarity index 100% rename from README_LightDock.md rename to Module_Readme/README_LightDock.md From ddcf47a34332e08f0322aef25a71059b6d36601d Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 15:45:02 -0500 Subject: [PATCH 034/126] Rename README_MDAnalysis.md to Module_Readme/README_MDAnalysis.md --- README_MDAnalysis.md => Module_Readme/README_MDAnalysis.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) rename README_MDAnalysis.md => Module_Readme/README_MDAnalysis.md (97%) diff --git a/README_MDAnalysis.md b/Module_Readme/README_MDAnalysis.md similarity index 97% rename from README_MDAnalysis.md rename to Module_Readme/README_MDAnalysis.md index ab1ea21..6ab7889 100644 --- a/README_MDAnalysis.md +++ b/Module_Readme/README_MDAnalysis.md @@ -9,4 +9,4 @@ We undertake a wide range of manipulations on this object, using mostly straight One point worth mentioning is on the functions for analysis of nucleic acids. While there are preexisting functions for analysis e.g., of Watson-Crick hydrogen bond lengths in mda.analysis.nuclinfo, these functions are somewhat old, and prohibitively slow for analysis of lengthy trajectories. To remedy this, we have written the functions `getWCDistTraj` and `getNucDATraj` using modern, very fast MDA methods, for Watson-Crick hydrogen bond length and nucleic dihedral angle analysis respectively. -When we have time, we hope to clean these functions up for incorporation into MDA proper. \ No newline at end of file +When we have time, we hope to clean these functions up for incorporation into MDA proper. From 590bebfde2c6a623a397e6db6c8967da3e812aa3 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 15:45:23 -0500 Subject: [PATCH 035/126] Rename README_NUPACK.md to Module_Readme/README_NUPACK.md --- README_NUPACK.md => Module_Readme/README_NUPACK.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) rename README_NUPACK.md => Module_Readme/README_NUPACK.md (96%) diff --git a/README_NUPACK.md b/Module_Readme/README_NUPACK.md similarity index 96% rename from README_NUPACK.md rename to Module_Readme/README_NUPACK.md index af5ea04..4d29dd6 100644 --- a/README_NUPACK.md +++ b/Module_Readme/README_NUPACK.md @@ -12,4 +12,4 @@ A few key NUPACK features we take advantage of are: * Output explicit probability of observing the most likely secondary structure for a given sequence. * Output suboptimal structures and their probabilities for a given sequence. -NUPACK has also a wealth of design and utility functions we encourage users to play with on their own. \ No newline at end of file +NUPACK has also a wealth of design and utility functions we encourage users to play with on their own. From eee5919347c36253d1b0d42e5970d172265f760e Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 15:49:25 -0500 Subject: [PATCH 036/126] Delete freeImATP_HCT.sh from main branch --- freeImATP_HCT.sh | 57 ------------------------------------------------ 1 file changed, 57 deletions(-) delete mode 100644 freeImATP_HCT.sh diff --git a/freeImATP_HCT.sh b/freeImATP_HCT.sh deleted file mode 100644 index aced645..0000000 --- a/freeImATP_HCT.sh +++ /dev/null @@ -1,57 +0,0 @@ -#!/bin/bash -#SBATCH --account=def-simine -#SBATCH --gres=gpu:v100:1 -#SBATCH --cpus-per-task=1 -#SBATCH --mem=64G -#SBATCH --time=0-20:00 -#SBATCH --mail-user=tao.liu7@mail.mcgill.ca -#SBATCH --mail-type=ALL - -# put your MMB path here. Don't use ~ -export LD_LIBRARY_PATH="/home/taoliu/projects/def-simine/programs/MMB/Installer.2_14.Linux64" - -module load python/3.7 -#module load StdEnv/2020 -#module load gcc/9.3.0 -#module load openmpi/4.0.3 -#module load cuda/11.0 - -# To load AmberTools21 (from https://docs.computecanada.ca/wiki/AMBER) -# to use tleap to generate .prmtop file -#module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 ambertools/21 -#source $EBROOTAMBERTOOLS/amber.sh -# Or load AmberTools20 (GPU version) -module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 amber/20.9-20.15 - -module load python openmm - -virtualenv --no-download $SLURM_TMPDIR/env # need to load a Python module before running virtualenv -source $SLURM_TMPDIR/env/bin/activate -pip install --no-index --upgrade pip -pip install --no-index MDAnalysis -pip install --no-index lightdock -pip install --no-index -r requirements.txt - -#pip install numpy==1.20.2 -#pip install --no-index numpy==1.20.2 # why didn't Michael use --no-index here? -#pip install /cvmfs/soft.computecanada.ca/custom/python/wheelhouse/gentoo/generic/numpy-1.20.2+computecanada-cp37-cp37m-linux_x86_64.whl - -#ambertools21 and ambertools20 seems to contain numpy already: numpy-1.21.2 -pip install --upgrade numpy -# Without this upgrade, numpy tends to give error for some packages such as mdtraj on beluga (2021-10-08) - -pip install ~/projects/def-simine/programs/opendnaWheels/seqfold-0.7.7-py3-none-any.whl -pip install ~/projects/def-simine/programs/opendnaWheels/PeptideBuilder-1.1.0-py3-none-any.whl -pip install ~/projects/def-simine/programs/opendnaWheels/nupack-4.0.0.23-cp37-cp37m-linux_x86_64.whl -python -c "import simtk.openmm" - -date -u -# # A08min: -# python ./main.py --run_num=1 --sequence='GGCAGTGTGGGCGAATCTATGCGTACCGTTCGATATCGTG' --peptide='A' --walltime=20 --temperature=298 --pH=7.4 --ionicStrength=0.137 --Mg=0.05 --impSolv=HCT - -# # A08: -# python ./main.py --run_num=2 --sequence='AGCCTCGTCTGTTCTCCCGGCAGTGTGGGCGAATCTATGCGTACCGTTCGATATCGTGGGGAAGACAAGCAGACGT' --peptide='A' --walltime=60 --temperature=298 --pH=7.4 --ionicStrength=0.137 --Mg=0.05 --impSolv=HCT - -# ATP: -python ./main.py --run_num=3 --sequence='CCTGGGGGAGTATTGCGGAGGAAGG' --peptide='A' --walltime=10 --temperature=298 --pH=7.4 --ionicStrength=0.150 --Mg=0.005 --impSolv='HCT' -date -u From b700ee6ad7f762ffd7321b83c928b197c532bdea Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 17:19:36 -0500 Subject: [PATCH 037/126] Clean up Installation part in README.MD --- README.MD | 42 +++++++++++++++++++++++++----------------- 1 file changed, 25 insertions(+), 17 deletions(-) diff --git a/README.MD b/README.MD index 8cc4960..f8b84ea 100644 --- a/README.MD +++ b/README.MD @@ -1,4 +1,4 @@ -# E2EDNA - OpenMM Implementation - OpenDNA! +# E2EDNA - OpenMM Implementation - E2EDNA 2.0! ### A fully-automated code for DNA aptamer 2D and 3D structure analysis, and binding analysis with small molecules and short peptides. @@ -6,13 +6,19 @@ _mjakilgour gmail com_ -## INSTALLATION +For original version of E2EDNA: J. Chem. Inf. Model. 2021, 61, 9, 4139–4144 (https://doi.org/10.1021/acs.jcim.1c00696) + +## Installation * Get the repository ``` git clone git@github.com:InfluenceFunctional/OpenDNA.git WHAT_YOU_WANT_IT_TO_BE_CALLED ``` -* Setup python environment with the following packages - * Note to Simine Group Members running on Compute Canada - skip this section and go directly to paths. Your virtual environment is automatically setup via the instructions in EXAMPLE_SUB.sh +* Set up a Python environment with the following packages + * Note to Simine Group Members running on Compute Canada clusters: skip this section and go directly to paths. Your virtual environment is automatically setup via the instructions in [``EXAMPLE_SUB_cluster.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/TL-cluster-code/EXAMPLE_SUB_cluster.sh) in the [``TL-cluster-code``](https://github.com/InfluenceFunctional/OpenDNA/tree/TL-cluster-code) branch. Modify this bash script accordingly for other types of computing clusters. + * For local runs, follow the [``EXAMPLE_SUB.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/EXAMPLE_SUB.sh) in the [``main``](https://github.com/InfluenceFunctional/OpenDNA) branch to install required packages and their dependences. + * In particular, as to the ``MacroMoleculeBuilder (MMB)`` module: + * Download appropriate version for your system from [SimTK](https://simtk.org/projects/rnatoolbox): old and new versions have been tested and seem to work. + * As shown in the [``requirements.txt``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/requirements.txt), the required dependences are as follows. Use ``pip install -r requirements.txt`` to install them all in once: ``` biopython==1.78 certifi==2020.12.5 @@ -40,17 +46,19 @@ scikit_learn==0.24.2 Cython==0.29.23 mdtraj==1.9.5 ``` -* Download appropriate MacroMoleculeBuilder for your system from [SimTK here](https://simtk.org/projects/rnatoolbox) - old and new versions have been tested and seem to work. We'll need the 'Installer' directory and MMB executable. -* Create working directory where runs will take place on your system. - Each new run will create a serially-numbered directory in this folder containing all the relevant outputs. -* Set paths in main.py and submission shell script, if relevant (example enclosed). Note, there is a toggle for running on a 'local' machine vs 'cluster', with distinct paths for e.g., developing on a local vs cluster environment. -``` -* params['mmb'] --> set to the MacroMoleculeBuilder executable on your system -* params['mmb dir'] --> set to the MMB directory, usually a name like /Installer.#_##.Linux -- params['mmb template'] and params['mmb params'] --> included in this repository, should not have to be changed -* params['ld path'] --> paths to various lightdock python scripts (included in this repository, alternatively automatically come with a lightdock pip installation). Depending on your installation, you may need to call 'python' before these scripts in the path. -* params['workdir'] --> the working directory you created in the previous step -``` +* Create a working directory where runs will take place on your system. + * Each new run will create a serially-numbered directory in this folder containing all the relevant outputs. +* If running on a cluster, customize your submission shell script (example: [``EXAMPLE_SUB_cluster.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/TL-cluster-code/EXAMPLE_SUB_cluster.sh)). +* Specify the file paths in [``main.py``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/main.py): + * Note that there is a toggle for running on a ``local`` machine vs. a computing ``cluster``. + * ``params['workdir']``: set to the working directory you created in the previous step. + * ``params['mmb dir']``: set to the MMB directory for its library files. Usually a name like ``/Installer.#_##.Linux(or OSX)/lib``, depending on the software version. + * ``params['mmb']``: set to the MMB executable on your system. + * ``params['mmb params']``: path to the MMB parameter file in [``lib/mmb/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/mmb) of this repository. Modifying this file is highly not recommended. + * ``params['mmb normal template']``, ``params['mmb quick template']`` and ``params['mmb long template']``: paths to 3 template protocols of running MMB (``normal``, ``quick``, and ``long`` modes) in [``lib/mmb/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/mmb) of this repository. They do not need to be changed unless to create your own MMB folding protocol. + * ``params['ld setup path']``, ``params['ld run path']``, etc: paths to various [``LightDock``](https://lightdock.org/) Python scripts in [``lib/ld_scripts/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/ld_scripts) of this repository. + * Alternatively, these scripts automatically come with an installation of ``pip install lightdock``. Depending on your installation, you may need to add ``python`` in the paths of these scripts, as shown in the paths for a ``cluster`` run. + ## Modes OpenDNA takes in a DNA aptamer sequence in FASTA format, and optionally a short peptide or other small molecule, and returns details of the aptamer structure and binding behaviour. @@ -71,10 +79,10 @@ This code implements several distinct analysis modes so users may customize the ## Running a job ### Quickstart -* Set 'params' in main.py +* Set 'params' in [``main.py``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/main.py) * Set sequence = 'ATGC' where ATGC is your desired FASTA sequence * Set peptide = 'YYYY' where YYYY is your desired peptide (restricted structures TBD) -* Run main, with desired run num. Zero for a fresh run, nonzero for either picking up on a prior run or explicitly enumerated new run (TEST) +* Run [``main.py``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/main.py), with desired run num. Zero for a fresh run, nonzero for either picking up on a prior run or explicitly enumerated new run (TEST) `python main.py --run-num=0` In cluster mode, or set manually in local mode From 7a79a2e09327be731bb2b50791260cf2913a4e90 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 17:23:35 -0500 Subject: [PATCH 038/126] Update README.MD --- README.MD | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.MD b/README.MD index f8b84ea..bc29e80 100644 --- a/README.MD +++ b/README.MD @@ -56,7 +56,7 @@ mdtraj==1.9.5 * ``params['mmb']``: set to the MMB executable on your system. * ``params['mmb params']``: path to the MMB parameter file in [``lib/mmb/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/mmb) of this repository. Modifying this file is highly not recommended. * ``params['mmb normal template']``, ``params['mmb quick template']`` and ``params['mmb long template']``: paths to 3 template protocols of running MMB (``normal``, ``quick``, and ``long`` modes) in [``lib/mmb/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/mmb) of this repository. They do not need to be changed unless to create your own MMB folding protocol. - * ``params['ld setup path']``, ``params['ld run path']``, etc: paths to various [``LightDock``](https://lightdock.org/) Python scripts in [``lib/ld_scripts/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/ld_scripts) of this repository. + * ``params['ld setup path']``, ``params['ld run path']``, etc: paths to various [``LightDock``](https://lightdock.org/) Python scripts in [``lib/ld_scripts/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/lightdock) of this repository. * Alternatively, these scripts automatically come with an installation of ``pip install lightdock``. Depending on your installation, you may need to add ``python`` in the paths of these scripts, as shown in the paths for a ``cluster`` run. From 398bd1a4a97ca246051d5894af5d9697034efea7 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 17:37:58 -0500 Subject: [PATCH 039/126] Update README.MD --- README.MD | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.MD b/README.MD index bc29e80..db05417 100644 --- a/README.MD +++ b/README.MD @@ -54,9 +54,9 @@ mdtraj==1.9.5 * ``params['workdir']``: set to the working directory you created in the previous step. * ``params['mmb dir']``: set to the MMB directory for its library files. Usually a name like ``/Installer.#_##.Linux(or OSX)/lib``, depending on the software version. * ``params['mmb']``: set to the MMB executable on your system. - * ``params['mmb params']``: path to the MMB parameter file in [``lib/mmb/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/mmb) of this repository. Modifying this file is highly not recommended. + * ``params['mmb params']``: path to the MMB parameter file in [``lib/mmb/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/mmb) of this repository. Modifying this file is highly not recommended. **Be sure to downlaod the entire ``lib/`` together with code.** * ``params['mmb normal template']``, ``params['mmb quick template']`` and ``params['mmb long template']``: paths to 3 template protocols of running MMB (``normal``, ``quick``, and ``long`` modes) in [``lib/mmb/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/mmb) of this repository. They do not need to be changed unless to create your own MMB folding protocol. - * ``params['ld setup path']``, ``params['ld run path']``, etc: paths to various [``LightDock``](https://lightdock.org/) Python scripts in [``lib/ld_scripts/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/lightdock) of this repository. + * ``params['ld setup path']``, ``params['ld run path']``, etc: paths to various [``LightDock``](https://lightdock.org/) Python scripts, providing they are in a working directory. No need to change these paths. The paths are used to automatically copy the scripts to ``ld_scripts/`` within a working directory from [``lib/lightdock/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/lightdock). * Alternatively, these scripts automatically come with an installation of ``pip install lightdock``. Depending on your installation, you may need to add ``python`` in the paths of these scripts, as shown in the paths for a ``cluster`` run. From 3ea8e84d21fce13230356c8c263c15bd032a1d06 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 18:02:03 -0500 Subject: [PATCH 040/126] Update interfaces.py in main branch: naConc --- interfaces.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/interfaces.py b/interfaces.py index 564e3d3..601c919 100644 --- a/interfaces.py +++ b/interfaces.py @@ -26,7 +26,7 @@ class nupack: def __init__(self, sequence, temperature, ionicStrength, mgConc=0): self.sequence = sequence self.temperature = temperature - self.ionicStrength = ionicStrength + self.naConc = ionicStrength self.mgConc = mgConc self.R = 0.0019872 # ideal gas constant in kcal/mol/K From 7029f1912bc381b7f41ced123a9635be17bfa5ed Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 18:02:50 -0500 Subject: [PATCH 041/126] Update opendna.py in main branch: minor bug --- opendna.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/opendna.py b/opendna.py index 8ffd373..3cb08d3 100644 --- a/opendna.py +++ b/opendna.py @@ -199,7 +199,7 @@ def setup(self): # move to working dir os.chdir(self.workDir) - if self.peptide is False + if self.peptide is False: printRecord('Simulating free aptamer: {}'.format(self.sequence)) else: printRecord('Simulating {} with {}'.format(self.sequence, self.peptide)) From b5137bac4f0568ef18899c0f2b06c07c80ce03f1 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 18:20:27 -0500 Subject: [PATCH 042/126] Update main.py --- main.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/main.py b/main.py index d259766..20269e9 100644 --- a/main.py +++ b/main.py @@ -145,7 +145,7 @@ params['peptide backbone constraint constant'] = 0 # 10000 # constraint on the peptide's dihedral angles. force constant k. # Specify implicit solvent model -params['implicit solvent'] = True # implicit solvent or explicit solvent +params['implicit solvent'] = False # implicit solvent or explicit solvent if params['implicit solvent']: # Select an implicit solvent model if params['impSolv'] == 'HCT': From df41ec55cdc13d04f58879a15b123115cd915b1d Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 18:43:16 -0500 Subject: [PATCH 043/126] Update EXAMPLE_SUB.sh --- EXAMPLE_SUB.sh | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/EXAMPLE_SUB.sh b/EXAMPLE_SUB.sh index 2fafa3a..175133d 100644 --- a/EXAMPLE_SUB.sh +++ b/EXAMPLE_SUB.sh @@ -1,6 +1,11 @@ #!/bin/bash # For local run +# Create a conda environment ``myenv`` with python 3.7.11 +conda create -n myenv python=3.7.11 +# Activate the conda envs (using miniconda3 as an example) +source activate ~/miniconda3/envs/myenv + # Make sure to install all the required packages and their dependence pip install --upgrade pip pip install -r requirements.txt @@ -8,13 +13,19 @@ pip install -r requirements.txt # MDAnalysis: https://www.mdanalysis.org/pages/installation_quick_start/ conda config --add channels conda-forge conda install mdanalysis + +# OpenMM: http://docs.openmm.org/7.5.0/userguide/application.html#installing-openmm +conda install -c conda-forge openmm + # LightDock: # https://lightdock.org/ pip install lightdock # Seqfold: https://pypi.org/project/seqfold/ pip install seqfold + # NUPACK: download wheel from here: http://www.nupack.org/downloads pip install + # PeptideBuilder: # https://pypi.org/project/PeptideBuilder/1.1.0/ # https://www.wheelodex.org/projects/peptidebuilder/ pip install PeptideBuilder From 19c5b0e68b899399a1dd5c750ed34fe412d24d42 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 18:52:22 -0500 Subject: [PATCH 044/126] Set default simulation modes in main.py device: local + CPU peptide: False (ie, free aptamer mode) implicit solvent: False skip MMB: False mode: free aptamer test mode: False skip smoothing: False pick up from chk: False --- main.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/main.py b/main.py index 20269e9..0b59f88 100644 --- a/main.py +++ b/main.py @@ -12,7 +12,7 @@ params = {} params['device'] = 'local' # 'local' or 'cluster' -params['platform'] = 'CUDA' # 'CUDA' or 'CPU' +params['platform'] = 'CPU' # 'CUDA' or 'CPU' params['platform precision'] = 'single' # 'single' or 'double'. Only relevant on 'CUDA' platform if params['device'] == 'cluster': @@ -46,8 +46,9 @@ params['ionicStrength'] = 0.150 # Molar - sodium concentration - used to predict secondary structure and add ions to simulation box, must be 1100 M > [Na] > 50 for nupack to run params['[Mg]'] = 0.005 # Molar - magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT add Mg to OpenMM simulation: currently only monovalent ions are supported for explicit solvent. params['pH'] = 7.4 # simulation will automatically protonate the peptide up to this pH. Used in OpenMM for waterBox - params['impSolv'] = 'HCT' # 'HCT', 'OBC1', 'OBC2', 'GBn' or 'GBn2' - + params['implicit solvent'] = False # implicit solvent or explicit solvent + if params['implicit solvent'] is True: + params['impSolv'] = 'HCT' # 'HCT', 'OBC1', 'OBC2', 'GBn' or 'GBn2' ''' Modes, in order of increasing cost '2d structure': ssString, pair list and probability @@ -145,7 +146,6 @@ params['peptide backbone constraint constant'] = 0 # 10000 # constraint on the peptide's dihedral angles. force constant k. # Specify implicit solvent model -params['implicit solvent'] = False # implicit solvent or explicit solvent if params['implicit solvent']: # Select an implicit solvent model if params['impSolv'] == 'HCT': From 678158c99c54fda1f500901f39f8cdb4abd728f4 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 19:36:42 -0500 Subject: [PATCH 045/126] Set test_mode as "True" - as default setting --- main.py | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/main.py b/main.py index 0b59f88..7e99b78 100644 --- a/main.py +++ b/main.py @@ -66,7 +66,7 @@ # if there are >1 folded structures or 2nd structures? params['mode'] = 'free aptamer' # 'full binding' # 'full docking' #'smooth dock' #'coarse dock' #'free aptamer' # '3d smooth' # 'full binding' # specify what to do -params['test mode'] = False +params['test mode'] = True # run in test mode for default params['explicit run enumeration'] = True # To resume a previous run from .chk file, use "False" here # Pipeline parameters @@ -89,15 +89,15 @@ params['docking steps'] = 200 # number of steps for docking simulations params['N docked structures'] = 1 # 2 # number of docked structures to output from the docker. If running binding, it will go this time (at linear cost) # TODO: "it will go this time"? -if params['test mode']: # shortcut for debugging +if params['test mode'] is True: # shortcut for debugging or running the code for the first time (validation) params['N 2D structures'] = 1 # the clustering algorithm will stop when there are two structures left??? - params['fold speed'] = 'quick' - params['equilibration time'] = 0.001 - params['smoothing time'] = 0.0001 - params['sampling time'] = 0.0001 + params['fold speed'] = 'normal' # 'quick' + params['equilibration time'] = 0.1 + params['smoothing time'] = 1 + params['sampling time'] = 1 params['auto sampling'] = False params['time step'] = 2.0 - params['print step'] = 0.1 + params['print step'] = 10 params['max aptamer sampling iterations'] = 2 params['max complex sampling iterations'] = 2 params['autoMD convergence cutoff'] = 1e-2 From 550a64974627807a73fb45682242eb5e85435eeb Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Wed, 12 Jan 2022 19:43:11 -0500 Subject: [PATCH 046/126] Update main.py --- main.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/main.py b/main.py index 7e99b78..59971e2 100644 --- a/main.py +++ b/main.py @@ -92,12 +92,12 @@ if params['test mode'] is True: # shortcut for debugging or running the code for the first time (validation) params['N 2D structures'] = 1 # the clustering algorithm will stop when there are two structures left??? params['fold speed'] = 'normal' # 'quick' - params['equilibration time'] = 0.1 - params['smoothing time'] = 1 - params['sampling time'] = 1 + params['equilibration time'] = 0.0001 # ns. 50 steps + params['smoothing time'] = 0.001 # ns. 500 steps + params['sampling time'] = 0.002 # ns. 1000 steps params['auto sampling'] = False - params['time step'] = 2.0 - params['print step'] = 10 + params['time step'] = 2.0 # fs + params['print step'] = 0.05 # ps. print out every 25 steps params['max aptamer sampling iterations'] = 2 params['max complex sampling iterations'] = 2 params['autoMD convergence cutoff'] = 1e-2 From 5537f1bd0b0a809542bab1e3a2d9530595fb6e28 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Fri, 14 Jan 2022 23:32:45 -0500 Subject: [PATCH 047/126] Reorganize main.py: move user settings to the top 1. Move the settings which require users' attention to the top; 2. rename "analyte" to "target ligand", and replace peptide sequence with target ligand's pdb file name. --- main.py | 224 ++++++++++++++++++++++++++------------------------------ 1 file changed, 103 insertions(+), 121 deletions(-) diff --git a/main.py b/main.py index 59971e2..ff1f380 100644 --- a/main.py +++ b/main.py @@ -1,22 +1,69 @@ -""" -from typing import Dict, Any, Union # for the dictionary of params -... -params: Dict[str, Union[Union[str, int, bool, float], Any]] = {} # set up as a dictionary -==> To replace the params = {} -""" from opendna import * -# from utils import * -# from simtk.openmm.app import * import warnings warnings.filterwarnings("ignore", category=DeprecationWarning) params = {} -params['device'] = 'local' # 'local' or 'cluster' -params['platform'] = 'CPU' # 'CUDA' or 'CPU' -params['platform precision'] = 'single' # 'single' or 'double'. Only relevant on 'CUDA' platform +# ============================ Specify your settings within this block for a local test ================================== +params['device'] = 'local' # 'local' or 'cluster' +params['device platform'] = 'macos' # 'macos' or 'linux' or 'WSL' (Windows Subsystem for Linux). Not supporting pure Windows OS (due to NUPACK) +params['platform'] = 'CPU' # 'CPU' or 'CUDA' +if params['platform'] == 'CUDA': params['platform precision'] = 'single' # 'single' or 'double' +if params['device'] == 'local': + params['workdir'] = '/Users/taoliu/PycharmProjects/myOpenDNA/runs' # working directory + params['mmb dir'] = '/Users/taoliu/Desktop/software/Installer.3_0.OSX/lib' # path to MMB dylib files # need to tell OS where to find the library files. All MMB files are in the same direcotory. + params['mmb'] = '/Users/taoliu/Desktop/software/Installer.3_0.OSX/bin/MMB' # path to the MMB executable +else: # params['device'] == 'cluster': + params['workdir'] = '/home/taoliu/scratch/runs' + params['mmb dir'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64' + params['mmb'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64/MMB.2_14.Linux64' +params['sequence'] = 'CCTGGGGGAGTATTGCGGAGGAAGG' # manually set sequence: 5' -> 3' +params['target ligand'] = 'peptide.pdb' # pdb filename of the target ligand. If no target, use ``False``. +params['target ligand is a peptide'] = True # Assume the target is a peptide for now +params['target peptide sequence'] = 'YQTQTNSPRRAR' if params['target ligand is a peptide'] is True else '' # provide sequence, if target ligand is a peptide; empty string, if not a peptide. +params['example target pdb'] = 'lib/peptide/peptide.pdb' # an example of target ligand: a peptide, used when no given target but want to do docking +params['example peptide sequence'] = 'xxxxx' # Ask Michael: what is the sequence of this example peptide? +params['run num'] = 0 # 0: auto-increase run-num for a fresh run; > 0 AND params['explicit run enumeration'] = True: fresh run; > 0 AND params['explicit run enumeration'] = False: pickup on a previous run; +params['explicit run enumeration'] = True # To resume a previous run from .chk file, use ``False`` here +params['mode'] = 'free aptamer' # specify simulation mode +''' + '2d structure': ssString, pair list and probability + '3d coarse': MMB output, stressed structure, no solvent + '3d smooth': MMB output with short MD relaxation + 'coarse dock': best docking scores on coarse MMB structure + 'smooth dock': best docking scores on smoothed MMB structure + 'free aptamer': evaluate and find representative 3D aptamer structure + 'full docking': 'free aptamer' + docking + 'full binding': 'full docking' + binding +''' +# ================= Modifying anything below this block is NOT necessary, especically for a test run ====================== + -if params['device'] == 'cluster': - params['local device platform'] = "" # leave it blank or specify the cluster's OS. This is for running MMB. Consult the admin for cluster if running into problems. +# ************************************************************** Default setting **************************************************************************** +params['test mode'] = True # a quick test: short MD sampling and docking (if any) +params['secondary structure engine'] = 'NUPACK' # 'NUPACK' or 'seqfold' - NUPACK has many more features and is the only package set up for probability analysis +params['foldFidelity'] = 0.9 # MMB: if folding fidelity < this value, refold; unless the fold speed is 'quick' + +params['implicit solvent'] = False # ``False``: explicit solvent +params['auto sampling'] = False # ``False``: just run sampling for params['sampling time']; ``True``: run sampling till RC's equilibrate; +params['skip MMB'] = False # ``True``: it will skip '2d analysis' and 'do MMB' +params['pick up from chk'] = False # ``True``: resume a previous simulation, then must provide a .chk file below. +params['skip smoothing'] = False # ``True``: from MMB folding straight to MD sampling. Eg, if skipping MMB in 'free aptamer' mode +params['max walltime'] = 3 * 24 # hours +params['pressure'] = 1 # 1 standard atmosphere +params['temperature'] = 298 # Kevin: used to predict secondary structure and for MD thermostat +params['ionicStrength'] = 0.150 # Molar: sodium concentration - used to predict secondary structure and add ions to simulation box, must be 1100 M > [Na] > 50 for nupack to run +params['[Mg]'] = 0.005 # Molar: magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT add Mg to OpenMM simulation. +params['pH'] = 7.4 # simulation will automatically protonate the target, such as a peptide, up to this pH. Used in OpenMM for waterBox + +if params['implicit solvent'] is True: params['impSolv'] = 'HCT' # 'HCT', 'OBC1', 'OBC2', 'GBn' or 'GBn2' +params['build a peptide as target ligand'] = False +params['peptide backbone constraint constant'] = 0 # if target ligand is a peptide, we can choose to put constraint on the peptide's dihedral angles. force constant k. +# Ask Ilya: What's its unit? Only works if the target ligand is a peptide? +# ************************************************************************************************************************************************************ + +# Physical params +if params['device'] == 'cluster': # inputs are from command line. Need to update them to have consistent names as 'local' + params['device platform'] = "" # leave it blank or specify the cluster's OS. This is for running MMB. Consult the admin for cluster if running into problems. cmdLineInputs = get_input() # get input arguments from command lines # remember to edit the method "get_input()" in utils.py!!!` params['run num'] = cmdLineInputs[0] # option to get run num from command line (default zero) @@ -32,94 +79,54 @@ # TODO: how about adding other ions? Expand the FF as well? params['[Mg]'] = cmdLineInputs[7] # Molar - magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT add Mg to MD simulations params['impSolv'] = cmdLineInputs[8] # this is a string, cannot be used as parameter in prmtop.createSys()! - params['pressure'] = 1 # atmosphere -elif params['device'] == 'local': - params['local device platform'] = 'macos' # macos, or linux or windows - params['run num'] = 1 # manual setting, for 0, do a fresh run, for != 0, pickup on a previous run - params['sequence'] = 'CCTGGGGGAGTATTGCGGAGGAAGG' # AACGCTTTTTGCGTT # 'CCCGGGCCCGGG' # manually set sequence # ATP aptamer - params['peptide'] = False # 'YQTQTNSPRRAR' # 'YRRYRRYRRY' # 'YQTQTNSPRRAR' # manually set peptide # if no peptide, use ``False`` - params['max walltime'] = 3 * 24 # maximum walltime in hours - # Physical params - params['pressure'] = 1 # atmosphere - params['temperature'] = 298 # Kevin - used to predict secondary structure and for MD thermostat - params['ionicStrength'] = 0.150 # Molar - sodium concentration - used to predict secondary structure and add ions to simulation box, must be 1100 M > [Na] > 50 for nupack to run - params['[Mg]'] = 0.005 # Molar - magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT add Mg to OpenMM simulation: currently only monovalent ions are supported for explicit solvent. - params['pH'] = 7.4 # simulation will automatically protonate the peptide up to this pH. Used in OpenMM for waterBox - params['implicit solvent'] = False # implicit solvent or explicit solvent - if params['implicit solvent'] is True: - params['impSolv'] = 'HCT' # 'HCT', 'OBC1', 'OBC2', 'GBn' or 'GBn2' -''' -Modes, in order of increasing cost -'2d structure': ssString, pair list and probability -'3d coarse': MMB output, stressed structure, no solvent -'3d smooth': MMB output with short MD relaxation -'coarse dock': best docking scores on coarse MMB structure -'smooth dock': best docking scores on smoothed MMB structure -'free aptamer': evaluate and find representative 3D aptamer structure -'full docking': 'free aptamer' + docking -'full binding': 'full docking' + binding -''' -params['skip MMB'] = False # if True, it will skip '2d analysis' and 'do MMB' -if params['skip MMB'] is True: - params['folded initial structure'] = 'foldedSequence_0.pdb' # if skipping MMB, must provide a folded structure -# if there are >1 folded structures or 2nd structures? +if params['skip MMB'] is True: params['folded initial structure'] = 'foldedSequence_0.pdb' + # if skipping MMB, must provide a folded structure + # what if >1 folded structures or 2nd structures? -params['mode'] = 'free aptamer' # 'full binding' # 'full docking' #'smooth dock' #'coarse dock' #'free aptamer' # '3d smooth' # 'full binding' # specify what to do -params['test mode'] = True # run in test mode for default -params['explicit run enumeration'] = True # To resume a previous run from .chk file, use "False" here - -# Pipeline parameters -params['secondary structure engine'] = 'NUPACK' # 'NUPACK' or 'seqfold' - NUPACK has many more features and is the only package set up for probability analysis -params['N 2D structures'] = 1 # 2 # max number of 2D structures to be considered (true number may be smaller depending on clustering)- the cost of this code is roughly linear in this integer # TODO: could expand the candidate size and do something with them -params['fold speed'] = 'normal' # 'quick', 'normal', 'long' - time to spend on first fold attempt - faster is cheaper but may not reach correct configuration, particularly for larger aptamers. 'normal' is default -params['foldFidelity'] = 0.9 # if folding fidelity < this value, refold; unless the fold speed is 'quick' -params['equilibration time'] = 0.1 # 0.01 # initial equilibration time in nanoseconds -params['smoothing time'] = 1 # ns. MD relax after getting the initial 3D structure from user or MMB before sampling -# smoothing is skipped in this case: after skipping MMB and under "free aptamer" mode: no need to run separate smoothing. -params['skip smoothing'] = False - -params['sampling time'] = 100 # sampling time in nanoseconds - in auto-sampling, this is the segment-length for each segment -params['auto sampling'] = False # 'True': run sampling till RC's equilibrate; 'False': just run sampling for 'sampling time' -params['time step'] = 2.0 # MD time step in fs -params['print step'] = 10 # MD printout step in ps. ns > ps > fs -params['max aptamer sampling iterations'] = 20 # number of allowable iterations before giving on auto-sampling - total max simulation length = this * sampling time -params['max complex sampling iterations'] = 5 # number of iterations for the binding complex -params['autoMD convergence cutoff'] = 1e-2 # how small should average of PCA slopes be to count as 'converged' # TODO: where is the PCA used? to cluster conformations to obtain a representive one? # TODO: another clustering methods -params['docking steps'] = 200 # number of steps for docking simulations -params['N docked structures'] = 1 # 2 # number of docked structures to output from the docker. If running binding, it will go this time (at linear cost) # TODO: "it will go this time"? - -if params['test mode'] is True: # shortcut for debugging or running the code for the first time (validation) - params['N 2D structures'] = 1 # the clustering algorithm will stop when there are two structures left??? - params['fold speed'] = 'normal' # 'quick' +if params['test mode'] is True: # shortcut for debugging or running the code for the first time (validation) + params['N 2D structures'] = 1 # the clustering algorithm will stop when there are two structures left??? + params['fold speed'] = 'normal' # 'quick' params['equilibration time'] = 0.0001 # ns. 50 steps params['smoothing time'] = 0.001 # ns. 500 steps params['sampling time'] = 0.002 # ns. 1000 steps - params['auto sampling'] = False - params['time step'] = 2.0 # fs + params['time step'] = 2.0 # fs params['print step'] = 0.05 # ps. print out every 25 steps params['max aptamer sampling iterations'] = 2 params['max complex sampling iterations'] = 2 params['autoMD convergence cutoff'] = 1e-2 params['docking steps'] = 10 params['N docked structures'] = 1 +else: + params['N 2D structures'] = 1 # 2 # max number of 2D structures to be considered (true number may be smaller depending on clustering) - the cost of this code is roughly linear in this integer + # TODO: could expand the candidate size and do something with them + params['fold speed'] = 'normal' # 'quick', 'normal', 'long' - time to spend on first fold attempt - faster is cheaper but may not reach correct configuration, particularly for larger aptamers. 'normal' is default + params['equilibration time'] = 0.1 # 0.01 # initial equilibration time in nanoseconds + params['smoothing time'] = 1 # ns. MD relax after getting the initial 3D structure from user or MMB before sampling + params['sampling time'] = 100 # sampling time in nanoseconds - in auto-sampling, this is the segment-length for each segment + params['time step'] = 2.0 # MD time step in fs + params['print step'] = 10 # MD printout step in ps. ns > ps > fs + params['max aptamer sampling iterations'] = 20 # number of allowable iterations before giving on auto-sampling - total max simulation length = this * sampling time + params['max complex sampling iterations'] = 5 # number of iterations for the binding complex + params['autoMD convergence cutoff'] = 1e-2 # how small should average of PCA slopes be to count as 'converged' + # TODO: where is the PCA used? to cluster conformations to obtain a representive one? + # TODO: another clustering methods + params['docking steps'] = 200 # number of steps for docking simulations + params['N docked structures'] = 1 # 2 # number of docked structures to output from the docker. If running binding, it will go this time (at linear cost) # TODO: "it will go this time"? # OpenMM params -# Currently, if there is a chk file, automatically resume from the chk file. -# User needs to specify the chk file here so that it'll be copied to the workdir -params['pick up from chk'] = False -if params['pick up from chk']: +# If wants to resume a simulation, user must specify the chk file, which will be copied to the workdir +if params['pick up from chk'] is True: params['chk file'] = 'relaxedSequence_0_processed_state.chk' # CAUTIOUS: a .chk file created on CUDA platform cannot be run on a CPU platform. - ''' - A checkpoint contains data that is highly specific to the Context from which it was created. + ''' A checkpoint contains data that is highly specific to the Context from which it was created. It depends on the details of the System, the Platform being used, and the hardware and software of the computer it was created on. If you try to load it on a computer with different hardware, or for a System that is different in any way, loading is likely to fail. Checkpoints created with different versions of OpenMM are also often incompatible. If a checkpoint cannot be loaded, that is signaled by throwing an exception. ''' - if params['implicit solvent'] is False: + if params['implicit solvent'] is False: # in explicit solvent params['resumed structurePDB'] = 'relaxedSequence_0_processed.pdb' # everything before _state then + .pdb # Just to provide the structureName else: params['resumed structurePrmtop'] = 'relaxedSequence_0_processed.top' @@ -131,7 +138,6 @@ params['force field'] = 'AMBER' # this does nothing. The force field is specified in __init__ of interfaces.py params['water model'] = 'tip3p' # 'tip3p' (runs on Amber 14), other explicit models are also easy to add params['box offset'] = 1.0 # nanometers - params['barostat interval'] = 25 # NOT USED. params['friction'] = 1.0 # 1/picoseconds: friction coefficient determines how strongly the system is coupled to the heat bath (OpenMM) # OpenMM parameters for either explicit or implicit solvent when createSystem() @@ -143,11 +149,9 @@ params['rigid water'] = True # By default, OpenMM makes water molecules completely rigid, constraining both their bond lengths and angles. If False, it's good to reduce integration step size to 0.5 fs params['constraint tolerance'] = 1e-6 # What is this tolerance for? For constraint? params['hydrogen mass'] = 1.5 # in a.m.u. - we can increase the sampling time if we use heavier hydrogen -params['peptide backbone constraint constant'] = 0 # 10000 # constraint on the peptide's dihedral angles. force constant k. # Specify implicit solvent model -if params['implicit solvent']: - # Select an implicit solvent model +if params['implicit solvent'] is True: # Select an implicit solvent model if params['impSolv'] == 'HCT': params['implicit solvent model'] = HCT elif params['impSolv'] == 'OBC1': @@ -161,28 +165,26 @@ else: raise ValueError('Illegal choice of implicit solvent model. Currently supported: HCT, OBC1, OBC2, GBn or GBn2') # sys.exit() - params['nonbonded method'] = CutoffNonPeriodic # or NoCutoff ''' When building a system in implicit solvent, there's no periodic boundary condition; so cannot use Ewald, PME, or LJPME => either NoCutoff or CutoffNonPeriodic. - Question: what about params['ewald error tolerance']???? It doesn't matter or will cause conflict? Check source code. + Question: what about params['ewald error tolerance']???? It doesn't matter or will cause conflict? Check source code. But can still specify cutoff for electrostatic interactions => params['nonbonded cutoff'] still works More on PBC: Periodic boundary conditions are used to avoid surface effects in explicit solvent simulations. Since implicit solvent simulations do not have solvent boundaries (the continuum goes on forever), there is rarely a reason to use periodic boundary conditions in implicit solvent simulations.''' params['leap template'] = 'leap_template.in' params['implicit solvent salt conc'] = params['ionicStrength'] # molar/unit. Salt conc in solvent: converted to debye length (kappa) using the provided temperature and solventDielectric (see interfaces.py for detailed walk-through) - # need to be user input params['implicit solvent Kappa'] = None # Debye screening parameter (reciprocal of Debye_length). 1/angstroms. If it's specfied, will ignore "salt conc". - params['soluteDielectric'] = 1.0 # default value = 1.0, meaning no screening effect at all. - params['solventDielectric'] = 78.5 # water: 78.5; This offers a way to model non-aqueous system. - -# Path -if params['device'] == 'local': - params['workdir'] = '/Users/taoliu/PycharmProjects/myOpenDNA/TestImpSolv/mcKeague/runs' - params['mmb dir'] = '/Users/taoliu/Desktop/software/Installer.3_0.OSX/lib' - params['mmb'] = '/Users/taoliu/Desktop/software/Installer.3_0.OSX/bin/MMB' # MMB executable - - # lightdock python scripts: they will be copied to 'ld_scripts' in workdir - # therefore all addresses are relative to the workdir + params['soluteDielectric'] = 1.0 # default value = 1.0, meaning no screening effect at all. + params['solventDielectric'] = 78.5 # water: 78.5; This offers a way to model non-aqueous system. + +# Path: no need to change the following paths. +# MMB: Be sure to download ``lib/mmb`` folder from the GitHub repo together witht code. +params['mmb params'] = 'lib/mmb/parameters.csv' # parameter for the MMB executable +params['mmb normal template'] = 'lib/mmb/commands.template.dat' # MMB folding protocol template No.1 +params['mmb quick template'] = 'lib/mmb/commands.template_quick.dat' # MMB folding protocol template No.2 +params['mmb long template'] = 'lib/mmb/commands.template_long.dat' # MMB folding protocol template No.3 +# LightDock: these python scripts will be copied to 'ld_scripts' in workdir, therefore all addresses are relative to the workdir +if params['device'] == 'local': params['ld setup path'] = 'ld_scripts/lightdock3_setup.py' params['ld run path'] = 'ld_scripts/lightdock3.py' params['lgd generate path'] = '../ld_scripts/lgd_generate_conformations.py' @@ -190,15 +192,7 @@ params['lg ant path'] = 'ld_scripts/ant_thony.py' params['lgd rank path'] = 'ld_scripts/lgd_rank.py' params['lgd top path'] = 'ld_scripts/lgd_top.py' - -elif params['device'] == 'cluster': - params['workdir'] = '/home/taoliu/scratch/mcKeague/implicitSolvent/runs' - params['mmb dir'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64' - params['mmb'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64/MMB.2_14.Linux64' - # need to tell OS where to find the library files. All MMB files are in the same direcotory. - - # lightdock python scripts: they will be copied to 'ld_scripts' in workdir - # thereofre all addresses are relative to the workdir +elif params['device'] == 'cluster': params['ld setup path'] = 'python ld_scripts/lightdock3_setup.py' params['ld run path'] = 'python ld_scripts/lightdock3.py' params['lgd generate path'] = 'python ../ld_scripts/lgd_generate_conformations.py' @@ -207,19 +201,7 @@ params['lgd rank path'] = 'python ld_scripts/lgd_rank.py' params['lgd top path'] = 'python ld_scripts/lgd_top.py' -# MMB control files: be sure to download them from this GitHub repo together witht code. -params['mmb params'] = 'lib/mmb/parameters.csv' -params['mmb normal template'] = 'lib/mmb/commands.template.dat' -params['mmb quick template'] = 'lib/mmb/commands.template_quick.dat' # fold speed: quick -params['mmb long template'] = 'lib/mmb/commands.template_long.dat' # fold speed: slow (ie, long) - -# structure files: peptide analyte (target) -params['analyte pdb'] = 'lib/peptide/peptide.pdb' # optional analyte - currently not used - -''' -============================================================== -''' +# ================================ main function entrance ============================== if __name__ == '__main__': opendna = opendna(params) # instantiate the class - opendnaOutput = opendna.run() # retrieve binding information (eventually this should become a normalized c-number) - # TODO: what is a c-number? + opendnaOutput = opendna.run() # retrieve binding information (eventually this should become a normalized c-number) From 468fe55024be59df446daadf170143d40e54f4bb Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Fri, 14 Jan 2022 23:42:39 -0500 Subject: [PATCH 048/126] opendna.py: change "peptide" to "targetPDB/Seq" 1. Generalize aptamer's target from "peptide" to more general term "target" or "target ligand". 2. User must provide target's PDB file, we do not fold peptide given a sequence. If the target is a peptide, also need to provide its sequence. 3. Distinguish the target ligands's PDB file name from its sequence string: targetPDB vs. targetSeq. Before, they were both called "peptide" 4. Left to do: generalize the distance analysis (applied to peptide based on amino acid sequence) to other targets: eg, read all atoms and calculate center of mass or center of geometry. --- opendna.py | 101 +++++++++++++++++++++++++++-------------------------- 1 file changed, 51 insertions(+), 50 deletions(-) diff --git a/opendna.py b/opendna.py index 3cb08d3..8f8699e 100644 --- a/opendna.py +++ b/opendna.py @@ -30,11 +30,13 @@ class opendna: def __init__(self, params): self.workDir = "" # rather use an empty string, not an empty list self.params = params - self.sequence = self.params['sequence'] - self.peptide = self.params['peptide'] + self.sequence = self.params['sequence'] + self.targetPDB = self.params['target ligand'] # either pdb filename (eg, "peptide.pdb") or boolean ``False`` + self.targetSeq = self.params['target peptide sequence'] # !!!! Assume now the target is a peptide !!!! + # empty string, if target is not a peptide: how to deal with the "analyzeBinding"? + self.pdbDict = {} - self.dcdDict = {} # output file format is .dcd??? - + self.dcdDict = {} self.actionDict = {} self.getActionDict() # specify the actions based on the selected mode if self.actionDict['make workdir']: @@ -48,18 +50,6 @@ def getActionDict(self): generate a binary sequence of 'to-do's', given user's input :return: """ - ''' - Modes, in order of increasing cost - '2d structure': ssString, pair list and probability - '3d coarse': MMB output, stressed structure, no solvent - '3d smooth': MMB output with short MD relaxation - 'coarse dock': best docking scores on coarse MMB structure - 'smooth dock': best docking scores on smoothed MMB structure - 'free aptamer': evaluate and find representative 3D aptamer structure - 'full docking': 'free aptamer' + docking - 'full binding': 'full docking' + binding - ''' - if self.params['mode'] == '2d structure': self.actionDict['make workdir'] = False self.actionDict['do 2d analysis'] = True @@ -139,7 +129,6 @@ def setup(self): move to the working directory :return: """ - if (self.params['explicit run enumeration'] is True) or (self.params['run num'] == 0): # make a new directory if self.params['run num'] == 0: # auto-increment the max run_num folder self.makeNewWorkingDirectory() @@ -153,8 +142,13 @@ def setup(self): os.mkdir(self.workDir + '/outfiles') if self.params['implicit solvent'] is True: copyfile(self.params['leap template'], self.workDir + '/leap_template.in') - # copy structure files - copyfile(self.params['analyte pdb'], self.workDir + '/analyte.pdb') # ie, target of the aptamer + + # if not given a target ligand pdb but want to try the docking module, use our provided example target ligand: a peptide. + if (self.actionDict['do docking'] is True) and (self.targetPDB is False): + self.targetPDB = 'example_target_peptide.pdb' # self.targetPDB is no longer False. + self.targetSeq = self.params['example peptide sequence'] # self.targetSeq is not empty because we are dealing with a peptide. + copyfile(self.params['example target pdb'], self.workDir + '/' + self.targetPDB) # ie, target of the aptamer + # From now on, "self.targetPDB is not False" is equivalent to "do docking". # If we have a folded structure to start with, then skip MMB: if self.params['skip MMB'] is True: # otherwise, 'do 2d analysis' and 'do MMB' are always True @@ -193,26 +187,29 @@ def setup(self): if self.actionDict['do docking'] is True: copytree('lib/lightdock', self.workDir + '/ld_scripts') # if destination dir does not already exist, create one then copy the whole source dir - # copy csv file (dihedral restraints) if restraints are turned on + # copy csv file (dihedral restraints) if target ligand is a peptide and constraint is enabled if self.params['peptide backbone constraint constant'] != 0: copyfile('backbone_dihedrals.csv', self.workDir + '/backbone_dihedrals.csv') # move to working dir os.chdir(self.workDir) - if self.peptide is False: + + # Print prompt: free aptamer or aptamer + target ligand + if (self.targetPDB is False) and (self.actionDict['do docking'] is False): # no given target ligand, nor do docking printRecord('Simulating free aptamer: {}'.format(self.sequence)) else: - printRecord('Simulating {} with {}'.format(self.sequence, self.peptide)) + printRecord('Simulating {} with {}'.format(self.sequence, self.targetPDB)) if (self.params['skip MMB'] is False) and (self.params['device'] == 'local'): - if self.params['local device platform'] == 'linux': - os.environ["LD_LIBRARY_PATH"] = self.params['mmb dir'] - # Michael: export the path to the MMB library - only necessary in WSL environments. No need on Windows machine - else: - pass - # Tao: do NOT use os.environ["DYLD_LIBRARY_PATH"] for macos machine! It wouldn't help MMB locate the library AND it would confuse OpenMM python package. - # Tao: see the MMB class on how to run MMB on macos machine. - + if (self.params['device platform'] == 'linux') or (self.params['device platform'] == 'WSL'): + os.environ["LD_LIBRARY_PATH"] = self.params['mmb dir'] # Add MMB library's path to environment variable + # When running MMB on 'local': + # Windows: no action needed. But this pipeline does not support Windows OS, due to NUPACK. + # WSL or linux: explicitly add MMB library path. + # macos: no action needed here. + # TL warning: do NOT use os.environ["DYLD_LIBRARY_PATH"] for macos! It does not help MMB locate the library AND it confuses OpenMM. + # TL tip: refer to 'mmb' class in interfaces.py on how to run MMB on macos machine. + def makeNewWorkingDirectory(self): """ make a new working directory: not overlapping previously existing directories @@ -292,13 +289,13 @@ def run(self): np.save('opendnaOutput', outputDict) # save outputs - if self.actionDict['do docking'] and (self.peptide is not False): # find docking configuration for the complexed structure + if self.actionDict['do docking'] and (self.targetPDB is not False): # find docking configuration for the complexed structure # coarse dock: no smoothing; # smooth dock: smooth + dock # full dock: smooth + dock + equil structure # full binding: smooth + dock + equil structure + sampling dynamics - outputDict['dock scores {}'.format(self.i)] = self.dock(self.pdbDict['representative aptamer {}'.format(self.i)], 'peptide.pdb') - # pdbDict['representative aptamer {}' is defined at MMb folding, MD smoothing and runFreeAptamer + outputDict['dock scores {}'.format(self.i)] = self.dock(self.pdbDict['representative aptamer {}'.format(self.i)], self.targetPDB) # eg, "peptide.pdb" which can be created given peptide sequence by buildPeptide in function dock + # pdbDict['representative aptamer {}' is defined at MMB folding, MD smoothing and runFreeAptamer # TODO: does lightdock also support Amber implicit solvent model? np.save('opendnaOutput', outputDict) # save outputs @@ -471,7 +468,7 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): structureName += '_amb' # after pdb4amber and saveAmberParm, the file name became structureName_amb_processed.pdb/top/crd processedAptamer = structureName + '_processed.pdb' - self.autoMD(structure=processedAptamer, binding=False, implicitSolvent=implicitSolvent) # run MD sampling till converged to equilibrium sampling of RC's + self.autoMD(structure=processedAptamer, binding=False, implicitSolvent=implicitSolvent) # run MD sampling either for a set amount of time or till converged to equilibrium sampling of RC's processedAptamerTrajectory = structureName + '_processed_complete_trajectory.dcd' # this is output file of autoMD printRecord('Free aptamer simulation speed %.1f' % self.ns_per_day + ' ns/day') # print out sampling speed @@ -499,19 +496,23 @@ def runFreeAptamer(self, aptamer, implicitSolvent=False): return aptamerDict - def dock(self, aptamer, peptide): + def dock(self, aptamerPDB, targetPDB): """ Use LightDock to run docking and isolate good complex structures - :param aptamer: - :param peptide: + :param aptamer: pdb file of aptamer after MD simulation + :param targetPDB: pdb file of the target ligand :return: """ printRecord('Docking') if bool(self.params['peptide backbone constraint constant']): # it constant != 0, bool=True - printRecord('Peptide will be constrained on their dihidral angles') + printRecord('Peptide will be constrained on their dihidral angles.') + + # build a peptide from its sequence: no longer needed. Either user provides pdb of target (if it is peptide), or use the example pdb we provide + # if self.params['build a peptide as target ligand'] is True: buildPeptide(self.targetSeq, self.targetPDB, customAngles=bool(self.params['peptide backbone constraint constant'])) + # No longer use buildPeptide in our pipeline, user must provide a 3D structure of the target ligand. We don't take responsibility of creating a target for them. + # Now we have a pdb file named self.targetPDB which represents our target, provided by the user - buildPeptide(self.peptide, customAngles=bool(self.params['peptide backbone constraint constant'])) - ld = interfaces.ld(aptamer, peptide, self.params, self.i) # ld is a new class, therefore need to pass in this class's params: self.params + ld = interfaces.ld(aptamerPDB, targetPDB, self.params, self.i) # ld is a new class, therefore need to pass in this class's params: self.params ld.run() topScores = ld.topScores @@ -527,7 +528,7 @@ def bindingDynamics(self, complex, implicitSolvent=False): """ Run MD sampling for a complex structure and relevant analysis :param implicitSolvent: - :param complex: + :param complex: complex structure's pdb like 'complex_1_2.pdb' :return: """ # structureName = complex.split('.')[0] @@ -560,7 +561,7 @@ def bindingDynamics(self, complex, implicitSolvent=False): def autoMD(self, structure, binding=False, implicitSolvent=False): """ - Run MD till either for a set amount of time or till the dynamics 'converge' + Run MD either for a set amount of time or till the dynamics 'converge' Optionally, sample after we reach convergence ("equilibrium") -- not implemented yet (?) :param structure: :param binding: @@ -572,7 +573,7 @@ def autoMD(self, structure, binding=False, implicitSolvent=False): maxIter = self.params['max aptamer sampling iterations'] cutoff = self.params['autoMD convergence cutoff'] - structureName = structure.split('.')[0] # e.g., structure: relaxedSequence_0_amb_processed.pdb (implicit solvent) or relaxedSequence_0_processed.pdb (explicit solvent) + structureName = structure.split('.')[0] # e.g., free aptamer: relaxedSequence_0_amb_processed.pdb (implicit solvent) or relaxedSequence_0_processed.pdb (explicit solvent) if self.params['auto sampling'] is False: # just run MD for the given sampling time self.analyteUnbound = False omm = interfaces.omm(structure=structure, params=self.params, implicitSolvent=implicitSolvent) @@ -600,7 +601,7 @@ def autoMD(self, structure, binding=False, implicitSolvent=False): combinedSlope = checkTrajPCASlope(structure, structureName + '_trajectory-1.dcd', self.params['print step']) # TODO what is the slope and what it for? if binding: - self.analyteUnbound = checkMidTrajectoryBinding(structure, structureName + '_trajectory-1.dcd', self.peptide, self.sequence, self.params, cutoffTime=1) + self.analyteUnbound = checkMidTrajectoryBinding(structure, structureName + '_trajectory-1.dcd', self.targetSeq, self.sequence, self.params, cutoffTime=1) if self.analyteUnbound: printRecord('Analyte came unbound!') @@ -612,7 +613,7 @@ def autoMD(self, structure, binding=False, implicitSolvent=False): def analyzeTrajectory(self, structure, trajectory): """ Analyze trajectory for aptamer fold - :param trajectory: + :param trajectory: free aptamer MD trajectory :return: """ u = mda.Universe(structure, trajectory) @@ -647,15 +648,15 @@ def analyzeTrajectory(self, structure, trajectory): def analyzeBinding(self, bindStructure, bindTrajectory, freeStrcuture, freeTrajectory): """ Analyze trajectory for aptamer fold + analyte binding information - :param bindStructure: - :param bindTrajectory: - :param freeStrcuture: - :param freeTrajectory: + :param bindStructure: complex structure's pdb + :param bindTrajectory: complex structure's MD trajectory + :param freeStrcuture: free aptamer structure's pdb + :param freeTrajectory: free aptamer structure's MD trajectory :return: """ bindu = mda.Universe(bindStructure, bindTrajectory) freeu = mda.Universe(freeStrcuture, freeTrajectory) - bindingDict = bindingAnalysis(bindu, freeu, self.peptide, self.sequence) # look for contacts between analyte and aptamer + bindingDict = bindingAnalysis(bindu, freeu, self.targetSeq, self.sequence) # look for contacts between target ligand and aptamer. if self.analyteUnbound: bindingDict['analyte came unbound'] = True else: From a6b460210a86e1427770bc8bd974043fbb216f50 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Fri, 14 Jan 2022 23:45:07 -0500 Subject: [PATCH 049/126] Update interfaces.py: run MMB on different OS --- interfaces.py | 53 ++++++++++++++++++++++++--------------------------- 1 file changed, 25 insertions(+), 28 deletions(-) diff --git a/interfaces.py b/interfaces.py index 601c919..d2ce367 100644 --- a/interfaces.py +++ b/interfaces.py @@ -1,6 +1,7 @@ """ interfaces for other major software used by OpenDNA -MacroMolecule Builder (MMB): installed PeptideBuilder on pip. Is it enough? +MacroMolecule Builder (MMB) +PeptideBuilder: installed by pip OpenMM (omm) LightDock (ld) NUPACK @@ -98,11 +99,11 @@ def structureAnalysis(self): class mmb: # MacroMolecule Builder (MMB) def __init__(self, sequence, pairList, params, ind1, intervalLength=None): if params['fold speed'] == 'quick': - self.template = 'commands.template_quick.dat' # only for debugging runs - very short + self.template = 'commands.template_quick.dat' # can be used for debugging runs - very short elif params['fold speed'] == 'normal': - self.template = 'commands.template.dat' # default folding algorithm + self.template = 'commands.template.dat' # default folding algorithm elif params['fold speed'] == 'long': - self.template = 'commands.template_long.dat' # extended annealing - for difficult sequences + self.template = 'commands.template_long.dat' # extended annealing - for difficult sequences self.comFile = 'commands.run_fold.dat' self.foldSpeed = params['fold speed'] self.sequence = sequence @@ -111,10 +112,10 @@ def __init__(self, sequence, pairList, params, ind1, intervalLength=None): self.mmbPath = params['mmb'] # Conditions used to decide how to run MMB executable + self.device = params['device'] # 'local' or 'cluster' + self.devicePlatform = params['device platform'] # 'macos' or 'linux' or 'WSL' self.mmbDylibPath = params['mmb dir'] - self.device = params['device'] - self.localDevicePlatform = params['local device platform'] - + self.ind1 = ind1 self.foldedSequence = 'foldedSequence_{}.pdb'.format(ind1) # output structures of MMB self.intervalLength = intervalLength @@ -150,15 +151,14 @@ def fold(self): attempts = 0 while (result is None) and (attempts < 100): try: - attempts += 1 - - if (self.device == 'local') and (self.localDevicePlatform == 'macos'): # special care for macos + attempts += 1 + if (self.device == 'local') and (self.devicePlatform == 'macos'): # special care for macos. Assume no cluster is on macos os.system('export DYLD_LIBRARY_PATH=' + self.mmbDylibPath + ';' + self.mmbPath + ' -c ' + self.comFile + ' > outfiles/fold.out') - else: + else: # linux or WSL: "LD_LIBRARY_PATH" is specified in opendna.py ('local') or sub.sh ('cluster') os.system(self.mmbPath + ' -c ' + self.comFile + ' > outfiles/fold.out') # should we append new outputs to the fold.out? - os.replace('frame.pdb', self.foldedSequence) result = 1 + # clean up self.fileDump = 'mmbFiles_%d' % self.ind1 if os.path.isdir('./' + self.fileDump): # this is refolding the sequence @@ -173,7 +173,7 @@ def fold(self): os.system('mv trajectory.* ' + self.fileDump) # os.system('mv watch.* ' + self.fileDump) os.system('mv match.4*.pdb ' + self.fileDump) # the intermediate files are updated during each stage - except: # TODO look up this warning: do not use bare except; Too broad except clause + except: # TODO look up this warning: "do not use bare except; Too broad except clause" pass def check2DAgreement(self): @@ -224,7 +224,7 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): """ self.structureName = structure.split('.')[0] # e.g., structure: relaxedSequence_0_amb_processed.pdb self.peptide = params['peptide'] - self.chkFile = params['chk file'] # if not picking up, this is empty string "" + self.chkFile = params['chk file'] # if not resuming the simulation, it is empty string "" if implicitSolvent is False: self.pdb = PDBFile(structure) @@ -432,12 +432,9 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): else: pass # if resuming a run, the initial position comes from the chk file. - def doMD(self): # no need to be aware of the implicitSolvent - ''' - automatically resume sampling if there is .chk file - ''' + def doMD(self): # no need to be aware of the implicitSolvent # if not os.path.exists(self.structureName + '_state.chk'): - if not self.chkFile: + if not self.chkFile: # "self.chkFile is not empty" is equivalent to "params['pick up from chk'] is True" # User did not specify a .chk file ==> we are doing a fresh sampling, not resuming. # Minimize and Equilibrate printRecord('Performing energy minimization...') @@ -481,7 +478,7 @@ def extractLastFrame(self, lastFrameFileName): class ld: # lightdock - def __init__(self, aptamer, peptide, params, ind1): + def __init__(self, aptamerPDB, targetPDB, params, ind1): self.setupPath = params['ld setup path'] # ld_scripts/... there should be a directory ld/scripts in workdir self.runPath = params['ld run path'] self.genPath = params['lgd generate path'] @@ -489,8 +486,8 @@ def __init__(self, aptamer, peptide, params, ind1): self.rankPath = params['lgd rank path'] self.topPath = params['lgd top path'] - self.aptamerPDB = aptamer - self.peptidePDB = peptide + self.aptamerPDB = aptamerPDB + self.targetPDB = targetPDB self.glowWorms = 300 # params['glowworms'] self.dockingSteps = params['docking steps'] @@ -530,14 +527,14 @@ def getSwarmCount(self): def prepPDBs(self): # different from prepPDB in utils.py killH(self.aptamerPDB) # DNA needs to be deprotonated on the phosphate groups - addH(self.peptidePDB, self.pH) # peptide needs to be hydrogenated: side chains or terminal amino and carbonate groups? + addH(self.targetPDB, self.pH) # peptide needs to be hydrogenated: side chains or terminal amino and carbonate groups? self.aptamerPDB2 = self.aptamerPDB.split('.')[0] + "_noH.pdb" - self.peptidePDB2 = self.peptidePDB.split('.')[0] + "_H.pdb" - changeSegment(self.peptidePDB2, 'A', 'B') + self.targetPDB2 = self.targetPDB.split('.')[0] + "_H.pdb" + changeSegment(self.targetPDB2, 'A', 'B') def runLightDock(self): # Run setup - os.system(self.setupPath + ' ' + self.aptamerPDB2 + ' ' + self.peptidePDB2 + ' -s ' + str(self.swarms) + ' -g ' + str(self.glowWorms) + ' >> outfiles/lightdockSetup.out') + os.system(self.setupPath + ' ' + self.aptamerPDB2 + ' ' + self.targetPDB2 + ' -s ' + str(self.swarms) + ' -g ' + str(self.glowWorms) + ' >> outfiles/lightdockSetup.out') # Run docking os.system(self.runPath + ' setup.json ' + str(self.dockingSteps) + ' -s dna >> outfiles/lightdockRun.out') @@ -546,7 +543,7 @@ def generateAndCluster(self): # Generate docked structures and cluster them for i in range(self.swarms): os.chdir('swarm_%d' % i) - os.system(self.genPath + ' ../' + self.aptamerPDB2 + ' ../' + self.peptidePDB2 + ' gso_%d' % self.dockingSteps + '.out' + ' %d' % self.glowWorms + ' > /dev/null 2> /dev/null; >> generate_lightdock.list') # generate configurations + os.system(self.genPath + ' ../' + self.aptamerPDB2 + ' ../' + self.targetPDB2 + ' gso_%d' % self.dockingSteps + '.out' + ' %d' % self.glowWorms + ' > /dev/null 2> /dev/null; >> generate_lightdock.list') # generate configurations os.system(self.clusterPath + ' gso_%d' % self.dockingSteps + '.out >> cluster_lightdock.list') # cluster glowworms os.chdir('../') @@ -556,7 +553,7 @@ def rank(self): def extractTopStructures(self): # Generate top structures - os.system(self.topPath + ' ' + self.aptamerPDB2 + ' ' + self.peptidePDB2 + ' rank_by_scoring.list %d' % self.numTopStructures + ' >> outfiles/ld_top.out') + os.system(self.topPath + ' ' + self.aptamerPDB2 + ' ' + self.targetPDB2 + ' rank_by_scoring.list %d' % self.numTopStructures + ' >> outfiles/ld_top.out') os.mkdir('top_%d'%self.ind1) os.system('mv top*.pdb top_%d'%self.ind1 + '/') # collect top structures (clustering currently dubiously working) From 6bdef0e5be30339123e568599200e3b55e7619c7 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Fri, 14 Jan 2022 23:48:21 -0500 Subject: [PATCH 050/126] Update utils.py: split peptide to peptidePDB/Seq Update the buildPeptide function. --- utils.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/utils.py b/utils.py index d6d741e..8bb916a 100644 --- a/utils.py +++ b/utils.py @@ -310,7 +310,7 @@ def mode(lst): return mode_list -def buildPeptide(peptide, customAngles=False): +def buildPeptide(peptideSeq, peptidePDB, customAngles=False): """ Construct a peptide with optionally custom angles and constraints :param peptide: @@ -318,7 +318,7 @@ def buildPeptide(peptide, customAngles=False): :return: """ print('custom angles=', customAngles) - geo = Geometry.geometry(peptide[0]) + geo = Geometry.geometry(peptideSeq[0]) # angles_to_constrain = findAngles() # all values in the list are strings # printRecord("Found angles_to_constrain successfully, beginning to constrain...\n") @@ -334,10 +334,10 @@ def buildPeptide(peptide, customAngles=False): printRecord('phi[0] and psi[0]:', phis[row[0]], psis[row[0]], "\n") # only used for debugging geo.phi, geo.psi = phis[row[0]], psis[row[0]] - structure = PeptideBuilder.initialize_res(peptide[0]) + structure = PeptideBuilder.initialize_res(peptideSeq[0]) - for i in range(1, len(peptide)): - geo = Geometry.geometry(peptide[i]) + for i in range(1, len(peptideSeq)): + geo = Geometry.geometry(peptideSeq[i]) if customAngles: for row in angles_to_constrain: @@ -358,7 +358,7 @@ def buildPeptide(peptide, customAngles=False): out = Bio.PDB.PDBIO() out.set_structure(structure) - out.save('peptide.pdb') + out.save(peptidePDB) def killH(structure): From beb5a5f4367dcfdc6d87863ab2f183cc27686671 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Fri, 14 Jan 2022 23:50:04 -0500 Subject: [PATCH 051/126] Small update on analysisTools.py: comments --- analysisTools.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/analysisTools.py b/analysisTools.py index ea0125d..01fffca 100644 --- a/analysisTools.py +++ b/analysisTools.py @@ -620,6 +620,8 @@ def bindingAnalysis(bindu, freeu, peptide, sequence): """ analyze the binding of analyte to aptamer by computing relative distances :param u: + :peptide: peptide sequence + :sequence: aptamer sequence :return: """ assert bindu.segments.n_segments == 2 @@ -673,8 +675,7 @@ def getConformationChange(bindu, freeu): def checkMidTrajectoryBinding(structure, trajectory, peptide, sequence, params, cutoffTime=1): """ - check if the analyte has come unbound from the aptamer - and stayed unbound for a certain amount of time + check if the analyte has come unbound from the aptamer and stayed unbound for a certain amount of time :return: True or False """ u = mda.Universe(structure, trajectory) # load up trajectory From 5f7e598dc4d569e09c35acb6dba554ce71df9d45 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Sat, 15 Jan 2022 09:45:24 -0500 Subject: [PATCH 052/126] Rename analyte to target in analysisTools, opendna --- analysisTools.py | 12 ++++++------ opendna.py | 20 ++++++++++---------- 2 files changed, 16 insertions(+), 16 deletions(-) diff --git a/analysisTools.py b/analysisTools.py index 01fffca..4ad9958 100644 --- a/analysisTools.py +++ b/analysisTools.py @@ -112,12 +112,12 @@ def getPepBaseDistTraj(u, peptide, sequence): pepNucDists = np.zeros((len(u.trajectory), len(peptide), len(sequence))) # distances between peptides and nucleotiedes tt = 0 for ts in u.trajectory: - analyteResidues = u.segments[1] + targetResidues = u.segments[1] baseResidues = u.segments[0] posMat1 = np.zeros((len(peptide), 3)) posMat2 = np.zeros((len(sequence), 3)) for i in range(len(peptide)): - posMat1[i] = analyteResidues.residues[i].atoms.center_of_geometry() + posMat1[i] = targetResidues.residues[i].atoms.center_of_geometry() for i in range(len(sequence)): posMat2[i] = baseResidues.residues[i].atoms.center_of_geometry() @@ -618,14 +618,14 @@ def isolateRepresentativeStructure(trajectory): def bindingAnalysis(bindu, freeu, peptide, sequence): """ - analyze the binding of analyte to aptamer by computing relative distances + analyze the binding of target to aptamer by computing relative distances :param u: :peptide: peptide sequence :sequence: aptamer sequence :return: """ assert bindu.segments.n_segments == 2 - # identify base-analyte distances + # identify base-target distances pepNucDists = getPepBaseDistTraj(bindu, peptide, sequence) contacts, nContacts = getPepContactTraj(pepNucDists) if np.nonzero(nContacts[:,0])[0] != []: @@ -656,7 +656,7 @@ def getConformationChange(bindu, freeu): compare the pre-complexation (free aptamer) conformation with post-complexation NOTE intimately depends on naming conventions for trajectory files! """ - # function to analyze analyte impact on aptamer conformation + # function to analyze target impact on aptamer conformation freeAngles = getNucDATraj(freeu) bindAngles = getNucDATraj(bindu) @@ -675,7 +675,7 @@ def getConformationChange(bindu, freeu): def checkMidTrajectoryBinding(structure, trajectory, peptide, sequence, params, cutoffTime=1): """ - check if the analyte has come unbound from the aptamer and stayed unbound for a certain amount of time + check if the target has come unbound from the aptamer and stayed unbound for a certain amount of time :return: True or False """ u = mda.Universe(structure, trajectory) # load up trajectory diff --git a/opendna.py b/opendna.py index 8f8699e..8688142 100644 --- a/opendna.py +++ b/opendna.py @@ -575,7 +575,7 @@ def autoMD(self, structure, binding=False, implicitSolvent=False): structureName = structure.split('.')[0] # e.g., free aptamer: relaxedSequence_0_amb_processed.pdb (implicit solvent) or relaxedSequence_0_processed.pdb (explicit solvent) if self.params['auto sampling'] is False: # just run MD for the given sampling time - self.analyteUnbound = False + self.targetUnbound = False omm = interfaces.omm(structure=structure, params=self.params, implicitSolvent=implicitSolvent) self.ns_per_day = omm.doMD() # run MD in OpenMM framework print('Generated:', structureName + '_trajectory.dcd') @@ -585,7 +585,7 @@ def autoMD(self, structure, binding=False, implicitSolvent=False): elif self.params['auto sampling'] is True: # run MD till convergence (equilibrium) converged = False iter = 0 - self.analyteUnbound = False + self.targetUnbound = False while (converged is False) and (iter < maxIter): iter += 1 @@ -601,11 +601,11 @@ def autoMD(self, structure, binding=False, implicitSolvent=False): combinedSlope = checkTrajPCASlope(structure, structureName + '_trajectory-1.dcd', self.params['print step']) # TODO what is the slope and what it for? if binding: - self.analyteUnbound = checkMidTrajectoryBinding(structure, structureName + '_trajectory-1.dcd', self.targetSeq, self.sequence, self.params, cutoffTime=1) - if self.analyteUnbound: - printRecord('Analyte came unbound!') + self.targetUnbound = checkMidTrajectoryBinding(structure, structureName + '_trajectory-1.dcd', self.targetSeq, self.sequence, self.params, cutoffTime=1) + if self.targetUnbound: + printRecord('Target came unbound!') - if (combinedSlope < cutoff) or (self.analyteUnbound is True): + if (combinedSlope < cutoff) or (self.targetUnbound is True): converged = True os.replace(structureName + '_trajectory-1.dcd', structureName + '_complete_trajectory.dcd') @@ -647,7 +647,7 @@ def analyzeTrajectory(self, structure, trajectory): def analyzeBinding(self, bindStructure, bindTrajectory, freeStrcuture, freeTrajectory): """ - Analyze trajectory for aptamer fold + analyte binding information + Analyze trajectory for aptamer folding + target binding information :param bindStructure: complex structure's pdb :param bindTrajectory: complex structure's MD trajectory :param freeStrcuture: free aptamer structure's pdb @@ -657,10 +657,10 @@ def analyzeBinding(self, bindStructure, bindTrajectory, freeStrcuture, freeTraje bindu = mda.Universe(bindStructure, bindTrajectory) freeu = mda.Universe(freeStrcuture, freeTrajectory) bindingDict = bindingAnalysis(bindu, freeu, self.targetSeq, self.sequence) # look for contacts between target ligand and aptamer. - if self.analyteUnbound: - bindingDict['analyte came unbound'] = True + if self.targetUnbound: + bindingDict['target came unbound'] = True else: - bindingDict['analyte came Unbound'] = False + bindingDict['target came Unbound'] = False return bindingDict From 862de7aaf4f6547f2def828cead22c6ab4d00e10 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Sat, 15 Jan 2022 11:14:20 -0500 Subject: [PATCH 053/126] Update EXAMPLE_SUB.sh: add AmberTools21 --- EXAMPLE_SUB.sh | 3 +++ 1 file changed, 3 insertions(+) diff --git a/EXAMPLE_SUB.sh b/EXAMPLE_SUB.sh index 175133d..2271d59 100644 --- a/EXAMPLE_SUB.sh +++ b/EXAMPLE_SUB.sh @@ -17,6 +17,9 @@ conda install mdanalysis # OpenMM: http://docs.openmm.org/7.5.0/userguide/application.html#installing-openmm conda install -c conda-forge openmm +# AmberTools21: https://ambermd.org/GetAmber.php#ambertools +conda install -c conda-forge ambertools=21 compilers + # LightDock: # https://lightdock.org/ pip install lightdock From cad96b14f9011b0b8830d807bfac3bf2d684e7b3 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Sat, 15 Jan 2022 13:34:02 -0500 Subject: [PATCH 054/126] Change "sequence" to "aptamerSeq": 5 .py scripts main, opendna, interfaces, analysisTools, utils. And update all the corresponding variables related to "sequence" or "self.sequence" --- analysisTools.py | 36 +++++++------- interfaces.py | 40 +++++++-------- main.py | 14 +++--- opendna.py | 126 +++++++++++++++++++++++------------------------ utils.py | 6 +-- 5 files changed, 110 insertions(+), 112 deletions(-) diff --git a/analysisTools.py b/analysisTools.py index 4ad9958..7754505 100644 --- a/analysisTools.py +++ b/analysisTools.py @@ -101,7 +101,7 @@ def getPairTraj(wcTraj): return pairedBases -def getPepBaseDistTraj(u, peptide, sequence): +def getPepBaseDistTraj(u, peptideSeq, aptamerSeq): """ given an MDA universe return distances between each peptide and each base @@ -109,16 +109,16 @@ def getPepBaseDistTraj(u, peptide, sequence): :return: pepNucDists - peptide-nucleicacid distances """ - pepNucDists = np.zeros((len(u.trajectory), len(peptide), len(sequence))) # distances between peptides and nucleotiedes + pepNucDists = np.zeros((len(u.trajectory), len(peptideSeq), len(aptamerSeq))) # distances between peptides and nucleotiedes tt = 0 for ts in u.trajectory: targetResidues = u.segments[1] baseResidues = u.segments[0] - posMat1 = np.zeros((len(peptide), 3)) - posMat2 = np.zeros((len(sequence), 3)) - for i in range(len(peptide)): + posMat1 = np.zeros((len(peptideSeq), 3)) + posMat2 = np.zeros((len(aptamerSeq), 3)) + for i in range(len(peptideSeq)): posMat1[i] = targetResidues.residues[i].atoms.center_of_geometry() - for i in range(len(sequence)): + for i in range(len(aptamerSeq)): posMat2[i] = baseResidues.residues[i].atoms.center_of_geometry() pepNucDists[tt, :, :] = distances.distance_array(posMat1, posMat2, box=u.dimensions) @@ -286,18 +286,16 @@ def numbers2letters(sequences): # Transforming letters to numbers: return my_seq - - -def getSeqfoldStructure(sequence, temperature): +def getSeqfoldStructure(aptamerSeq, temperature): """ output the secondary structure for a given sequence at a given condition formats - ss string and pair list """ - dg(sequence, temp=temperature) # get energy of the structure + dg(aptamerSeq, temp=temperature) # get energy of the structure # printRecord(round(sum(s.e for s in structs), 2)) # predicted energy of the final structure - structs = fold(sequence) # identify structural features - desc = ["."] * len(sequence) + structs = fold(aptamerSeq) # identify structural features + desc = ["."] * len(aptamerSeq) pairList = [] for s in structs: pairList.append(s.ij[0]) @@ -616,22 +614,22 @@ def isolateRepresentativeStructure(trajectory): return representativeIndex, reducedTrajectory, eigenvalues -def bindingAnalysis(bindu, freeu, peptide, sequence): +def bindingAnalysis(bindu, freeu, peptideSeq, aptamerSeq): """ analyze the binding of target to aptamer by computing relative distances :param u: - :peptide: peptide sequence - :sequence: aptamer sequence + :peptideSeq: peptide sequence + :aptamerSeq: aptamer sequence :return: """ assert bindu.segments.n_segments == 2 # identify base-target distances - pepNucDists = getPepBaseDistTraj(bindu, peptide, sequence) + pepNucDists = getPepBaseDistTraj(bindu, peptideSeq, aptamerSeq) contacts, nContacts = getPepContactTraj(pepNucDists) if np.nonzero(nContacts[:,0])[0] != []: firstContact = np.nonzero(nContacts[:, 0])[0][0] # first time when the peptide and aptamer were in close-range contact closeContactRatio = np.average(nContacts[firstContact:, 0] > 0) # amount of time peptide spends in close contact with aptamer - contactScore = np.average(nContacts[firstContact:, :] / len(peptide)) # per-peptide average contact score, linear average over 8-12 angstrom + contactScore = np.average(nContacts[firstContact:, :] / len(peptideSeq)) # per-peptide average contact score, linear average over 8-12 angstrom else: print('Never made contact!') closeContactRatio = 0 @@ -673,13 +671,13 @@ def getConformationChange(bindu, freeu): return reducedDifference -def checkMidTrajectoryBinding(structure, trajectory, peptide, sequence, params, cutoffTime=1): +def checkMidTrajectoryBinding(structure, trajectory, peptideSeq, aptamerSeq, params, cutoffTime=1): """ check if the target has come unbound from the aptamer and stayed unbound for a certain amount of time :return: True or False """ u = mda.Universe(structure, trajectory) # load up trajectory - pepNucDists = getPepBaseDistTraj(u, peptide, sequence) + pepNucDists = getPepBaseDistTraj(u, peptideSeq, aptamerSeq) contacts, nContacts = getPepContactTraj(pepNucDists) try: lastContact = np.nonzero(nContacts[:, 0])[0][-1] # last time when the peptide and aptamer were in close-range contact diff --git a/interfaces.py b/interfaces.py index d2ce367..d38dd45 100644 --- a/interfaces.py +++ b/interfaces.py @@ -24,8 +24,8 @@ class nupack: - def __init__(self, sequence, temperature, ionicStrength, mgConc=0): - self.sequence = sequence + def __init__(self, aptamerSeq, temperature, ionicStrength, mgConc=0): + self.aptamerSeq = aptamerSeq self.temperature = temperature self.naConc = ionicStrength self.mgConc = mgConc @@ -38,7 +38,7 @@ def run(self): def energyCalc(self): """ - sequence is DNA FASTA format + aptamerSeq is in FASTA format temperature in C or K ionicStrength in Molar Ouput a lot of analysis results in self.output @@ -51,7 +51,7 @@ def energyCalc(self): gap = 2 * self.R * (self.temperature + 273) # convert to Kelvin fir kT CelsiusTemprature = self.temperature - A = Strand(self.sequence, name='A') + A = Strand(self.aptamerSeq, name='A') comp = Complex([A], name='AA') set1 = ComplexSet(strands=[A], complexes=SetSpec(max_size=1, include=[comp])) model1 = Model(material='dna', celsius=CelsiusTemprature, sodium=self.naConc, magnesium=self.mgConc) @@ -68,7 +68,7 @@ def structureAnalysis(self): self.ssDict = {} self.ssDict['2d string'] = [] self.ssDict['pair list'] = [] - self.ssDict['config'] = np.zeros((nStructures, len(self.sequence))) + self.ssDict['config'] = np.zeros((nStructures, len(self.aptamerSeq))) self.ssDict['num pairs'] = np.zeros(nStructures).astype(int) self.ssDict['pair frac'] = np.zeros(nStructures) self.ssDict['num pins'] = np.zeros(nStructures).astype(int) @@ -78,14 +78,14 @@ def structureAnalysis(self): ssString = str(self.output.subopt[i].structure) self.ssDict['2d string'].append(ssString) self.ssDict['pair list'].append(ssToList(ssString)) - self.ssDict['config'][i] = pairListToConfig(self.ssDict['pair list'][-1], len(self.sequence)) + self.ssDict['config'][i] = pairListToConfig(self.ssDict['pair list'][-1], len(self.aptamerSeq)) self.ssDict['state prob'][i] = np.exp(-self.output.subopt[i].energy / self.R / self.temperature / float(self.output.pfunc)) self.ssDict['num pairs'][i] = ssString.count('(') # number of pairs - self.ssDict['pair frac'][i] = 2 * self.ssDict['num pairs'][i] / len(self.sequence) + self.ssDict['pair frac'][i] = 2 * self.ssDict['num pairs'][i] / len(self.aptamerSeq) nPins = 0 # number of distinct hairpins indA = 0 - for j in range(len(self.sequence)): + for j in range(len(self.aptamerSeq)): if ssString[j] == '(': indA += 1 elif ssString[j] == ')': @@ -97,7 +97,7 @@ def structureAnalysis(self): class mmb: # MacroMolecule Builder (MMB) - def __init__(self, sequence, pairList, params, ind1, intervalLength=None): + def __init__(self, aptamerSeq, pairList, params, ind1, intervalLength=None): if params['fold speed'] == 'quick': self.template = 'commands.template_quick.dat' # can be used for debugging runs - very short elif params['fold speed'] == 'normal': @@ -106,7 +106,7 @@ def __init__(self, sequence, pairList, params, ind1, intervalLength=None): self.template = 'commands.template_long.dat' # extended annealing - for difficult sequences self.comFile = 'commands.run_fold.dat' self.foldSpeed = params['fold speed'] - self.sequence = sequence + self.aptamerSeq = aptamerSeq self.temperature = params['temperature'] self.pairList = pairList self.mmbPath = params['mmb'] @@ -117,7 +117,7 @@ def __init__(self, sequence, pairList, params, ind1, intervalLength=None): self.mmbDylibPath = params['mmb dir'] self.ind1 = ind1 - self.foldedSequence = 'foldedSequence_{}.pdb'.format(ind1) # output structures of MMB + self.foldedAptamerSeq = 'foldedAptamer_{}.pdb'.format(ind1) # output structures of MMB self.intervalLength = intervalLength self.fileDump = 'mmbFiles_%d' % self.ind1 # directory to save the mmb run files @@ -132,7 +132,7 @@ def run(self): def generateCommandFile(self): copyfile(self.template, self.comFile) # make a command file - replaceText(self.comFile, 'SEQUENCE', self.sequence) + replaceText(self.comFile, 'SEQUENCE', self.aptamerSeq) replaceText(self.comFile, 'TEMPERATURE', str(self.temperature - 273)) # probably not important, but we can add the temperature in C if self.foldSpeed == 'long': @@ -156,12 +156,12 @@ def fold(self): os.system('export DYLD_LIBRARY_PATH=' + self.mmbDylibPath + ';' + self.mmbPath + ' -c ' + self.comFile + ' > outfiles/fold.out') else: # linux or WSL: "LD_LIBRARY_PATH" is specified in opendna.py ('local') or sub.sh ('cluster') os.system(self.mmbPath + ' -c ' + self.comFile + ' > outfiles/fold.out') # should we append new outputs to the fold.out? - os.replace('frame.pdb', self.foldedSequence) + os.replace('frame.pdb', self.foldedAptamerSeq) result = 1 # clean up self.fileDump = 'mmbFiles_%d' % self.ind1 - if os.path.isdir('./' + self.fileDump): # this is refolding the sequence + if os.path.isdir('./' + self.fileDump): # this is refolding the aptamer self.fileDump = self.fileDump + '/refolding' if os.path.isdir('./' + self.fileDump): pass @@ -182,7 +182,7 @@ def check2DAgreement(self): :return: """ # do it with MDA: MDAnalysis - u = mda.Universe(self.foldedSequence) + u = mda.Universe(self.foldedAptamerSeq) # extract distance info through the trajectory wcTraj = getWCDistTraj(u) # watson-crick base pairing distances (H-bonding) pairTraj = getPairTraj(wcTraj) @@ -192,7 +192,7 @@ def check2DAgreement(self): printRecord('2D structure after MMB folding (from MDAnalysis): ' + configToString(secondaryStructure)) # MDAnalysis: fidelity score - trueConfig = pairListToConfig(self.pairList, len(self.sequence)) + trueConfig = pairListToConfig(self.pairList, len(self.aptamerSeq)) foldDiscrepancy = getSecondaryStructureDistance([pairTraj[0], trueConfig])[0,1] self.MDAfoldFidelity = 1-foldDiscrepancy @@ -218,16 +218,16 @@ def check2DAgreement(self): # openmm class omm: - def __init__(self, structure, params, simTime=None, implicitSolvent=False): + def __init__(self, structurePDB, params, simTime=None, implicitSolvent=False): """ pass on the pre-set and user-defined params to openmm engine """ - self.structureName = structure.split('.')[0] # e.g., structure: relaxedSequence_0_amb_processed.pdb + self.structureName = structurePDB.split('.')[0] # e.g., structurePDB: relaxedAptamer_0_amb_processed.pdb or complex_1_2_processed.pdb self.peptide = params['peptide'] self.chkFile = params['chk file'] # if not resuming the simulation, it is empty string "" if implicitSolvent is False: - self.pdb = PDBFile(structure) + self.pdb = PDBFile(structurePDB) self.waterModel = params['water model'] self.forcefield = ForceField('amber14-all.xml', 'amber14/' + self.waterModel + '.xml') @@ -292,7 +292,7 @@ def __init__(self, structure, params, simTime=None, implicitSolvent=False): # ewaldErrorTolerance: as "**args": Arbitrary additional keyword arguments may also be specified. This allows extra parameters to be specified that are specific to particular force fields. else: # create a system using prmtop file and use implicit solvent - self.prmtop = AmberPrmtopFile(self.structureName + '.top') # e.g. foldedSequence_amb_processed.top or relaxedSequence_0_amb_processed.top + self.prmtop = AmberPrmtopFile(self.structureName + '.top') # e.g. foldedAptamer_amb_processed.top or relaxedAptamer_0_amb_processed.top or complex_1_2_amb_processed.pdb self.inpcrd = AmberInpcrdFile(self.structureName + '.crd') self.topology = self.prmtop.topology self.positions = self.inpcrd.positions diff --git a/main.py b/main.py index ff1f380..f82f0af 100644 --- a/main.py +++ b/main.py @@ -16,7 +16,7 @@ params['workdir'] = '/home/taoliu/scratch/runs' params['mmb dir'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64' params['mmb'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64/MMB.2_14.Linux64' -params['sequence'] = 'CCTGGGGGAGTATTGCGGAGGAAGG' # manually set sequence: 5' -> 3' +params['aptamerSeq'] = 'CCTGGGGGAGTATTGCGGAGGAAGG' # manually set DNA aptamer sequence from 5' to 3' params['target ligand'] = 'peptide.pdb' # pdb filename of the target ligand. If no target, use ``False``. params['target ligand is a peptide'] = True # Assume the target is a peptide for now params['target peptide sequence'] = 'YQTQTNSPRRAR' if params['target ligand is a peptide'] is True else '' # provide sequence, if target ligand is a peptide; empty string, if not a peptide. @@ -67,7 +67,7 @@ cmdLineInputs = get_input() # get input arguments from command lines # remember to edit the method "get_input()" in utils.py!!!` params['run num'] = cmdLineInputs[0] # option to get run num from command line (default zero) - params['sequence'] = cmdLineInputs[1] # DNA aptamer sequence + params['aptamerSeq'] = cmdLineInputs[1] # DNA aptamer sequence params['peptide'] = cmdLineInputs[2] # target peptide sequence params['max walltime'] = cmdLineInputs[3] # maximum walltime in hours # After free aptamer MD, "sampling time" might be reduced to ensure bindingDynamics to finish before time out. @@ -80,7 +80,7 @@ params['[Mg]'] = cmdLineInputs[7] # Molar - magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT add Mg to MD simulations params['impSolv'] = cmdLineInputs[8] # this is a string, cannot be used as parameter in prmtop.createSys()! -if params['skip MMB'] is True: params['folded initial structure'] = 'foldedSequence_0.pdb' +if params['skip MMB'] is True: params['folded initial structure'] = 'foldedAptamer_0.pdb' # if skipping MMB, must provide a folded structure # what if >1 folded structures or 2nd structures? @@ -117,7 +117,7 @@ # OpenMM params # If wants to resume a simulation, user must specify the chk file, which will be copied to the workdir if params['pick up from chk'] is True: - params['chk file'] = 'relaxedSequence_0_processed_state.chk' + params['chk file'] = 'relaxedAptamer_0_processed_state.chk' # CAUTIOUS: a .chk file created on CUDA platform cannot be run on a CPU platform. ''' A checkpoint contains data that is highly specific to the Context from which it was created. It depends on the details of the System, the Platform being used, and the hardware and software @@ -127,10 +127,10 @@ that is signaled by throwing an exception. ''' if params['implicit solvent'] is False: # in explicit solvent - params['resumed structurePDB'] = 'relaxedSequence_0_processed.pdb' # everything before _state then + .pdb # Just to provide the structureName + params['resumed structurePDB'] = 'relaxedAptamer_0_processed.pdb' # everything before _state then + .pdb # Just to provide the structureName else: - params['resumed structurePrmtop'] = 'relaxedSequence_0_processed.top' - params['resumed structureInpcrd'] = 'relaxedSequence_0_processed.crd' + params['resumed structurePrmtop'] = 'relaxedAptamer_0_processed.top' + params['resumed structureInpcrd'] = 'relaxedAptamer_0_processed.crd' else: params['chk file'] = "" # empty string <==> not resume a sampling from .chk file diff --git a/opendna.py b/opendna.py index 8688142..2242af9 100644 --- a/opendna.py +++ b/opendna.py @@ -30,7 +30,7 @@ class opendna: def __init__(self, params): self.workDir = "" # rather use an empty string, not an empty list self.params = params - self.sequence = self.params['sequence'] + self.aptamerSeq = self.params['aptamerSeq'] self.targetPDB = self.params['target ligand'] # either pdb filename (eg, "peptide.pdb") or boolean ``False`` self.targetSeq = self.params['target peptide sequence'] # !!!! Assume now the target is a peptide !!!! # empty string, if target is not a peptide: how to deal with the "analyzeBinding"? @@ -162,7 +162,7 @@ def setup(self): self.terminateRun() # maybe do it via "raise an error"? else: printRecord('Copying the folded structure: {} to workdir.'.format(self.params['folded initial structure']), self.workDir+'/') - copyfile(self.params['folded initial structure'], self.workDir + '/foldedSequence_0.pdb') + copyfile(self.params['folded initial structure'], self.workDir + '/foldedAptamer_0.pdb') else: # copy MMB params and command script copyfile(self.params['mmb params'], self.workDir + '/parameters.csv') @@ -196,9 +196,9 @@ def setup(self): # Print prompt: free aptamer or aptamer + target ligand if (self.targetPDB is False) and (self.actionDict['do docking'] is False): # no given target ligand, nor do docking - printRecord('Simulating free aptamer: {}'.format(self.sequence)) + printRecord('Simulating free aptamer: {}'.format(self.aptamerSeq)) else: - printRecord('Simulating {} with {}'.format(self.sequence, self.targetPDB)) + printRecord('Simulating {} with {}'.format(self.aptamerSeq, self.targetPDB)) if (self.params['skip MMB'] is False) and (self.params['device'] == 'local'): if (self.params['device platform'] == 'linux') or (self.params['device platform'] == 'WSL'): @@ -243,7 +243,7 @@ def run(self): np.save('opendnaOutput', outputDict) # Save an array to a binary file in NumPy ``.npy`` format. if self.actionDict['do 2d analysis']: # get secondary structure - self.pairLists = self.getSecondaryStructure(self.sequence) + self.pairLists = self.getSecondaryStructure(self.aptamerSeq) outputDict['2d analysis'] = self.ssAnalysis np.save('opendnaOutput', outputDict) # save 2d structure results @@ -265,26 +265,26 @@ def run(self): self.pairList = np.asarray(self.pairLists[self.i]) # be careful!!!: .pairList vs. .pairLists if self.actionDict['do MMB']: # fold 2D into 3D - self.foldSequence(self.sequence, self.pairList) + self.foldSequence(self.aptamerSeq, self.pairList) elif self.params['pick up from chk'] is False: # skipped MMB but not to pick up a MD => this is to start with a folded initial structure: skipped MMB but will do MD smooth - self.pdbDict['folded sequence {}'.format(self.i)] = self.params['folded initial structure'] + self.pdbDict['folded aptamer {}'.format(self.i)] = self.params['folded initial structure'] self.pdbDict['representative aptamer {}'.format(self.i)] = self.params['folded initial structure'] # in "coarse dock" mode. if self.params['skip smoothing'] is True: printRecord('\nSkipping smoothing and starting MD sampling using the folded structure.') - self.pdbDict['relaxed sequence {}'.format(self.i)] = 'foldedSequence_0.pdb' + self.pdbDict['relaxed aptamer {}'.format(self.i)] = 'foldedAptamer_0.pdb' else: if self.actionDict['do smoothing']: if self.params['skip MMB'] is False: - self.MDSmoothing(self.pdbDict['mmb folded sequence {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds - else: - self.MDSmoothing(self.pdbDict['folded sequence {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds + self.MDSmoothing(self.pdbDict['mmb folded aptamer {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds + else: # if given a folded structure, skip MMB and directly use the provided structure + self.MDSmoothing(self.pdbDict['folded aptamer {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds if self.actionDict['get equil repStructure']: # definitely did smoothing if want an equil structure if self.params['pick up from chk'] is False: - outputDict['free aptamer results {}'.format(self.i)] = self.runFreeAptamer(self.pdbDict['relaxed sequence {}'.format(self.i)], implicitSolvent=self.params['implicit solvent']) + outputDict['free aptamer results {}'.format(self.i)] = self.runFreeAptamer(self.pdbDict['relaxed aptamer {}'.format(self.i)], implicitSolvent=self.params['implicit solvent']) else: - outputDict['free aptamer results {}'.format(self.i)] = self.runFreeAptamer(self.params['resumed structurePDB'], implicitSolvent=self.params['implicit solvent']) # quick and dirty. Eg, 'relaxedSequence_0_processed.pdb' + outputDict['free aptamer results {}'.format(self.i)] = self.runFreeAptamer(self.params['resumed structurePDB'], implicitSolvent=self.params['implicit solvent']) # quick and dirty. Eg, 'relaxedAptamer_0_processed.pdb' # if using implicit solvent, the .top and .crd files have the same name as .pdb. For ex: relaxed_amb_processed.pdb/top/crd np.save('opendnaOutput', outputDict) # save outputs @@ -317,22 +317,22 @@ def run(self): # ====================== supporting functions are followed (part1) ===================== # ====================================================================================== # ====================================================================================== - def getSecondaryStructure(self, sequence): + def getSecondaryStructure(self, aptamerSeq): """ - get the secondary structure(s) for a given sequence - using seqfold here - identical features are available in nupack, though results are sometimes different TODO: really?????? - :param sequence: + get the secondary structure(s) for a given aptamer's sequence + using seqfold here - identical features are available in nupack, though results are sometimes different + :param aptamerSeq: aptamer's sequence :return: """ printRecord("Getting Secondary Structure(s)") if self.params['secondary structure engine'] == 'seqfold': - ssString, pairList = getSeqfoldStructure(sequence, self.params['temperature']) # seqfold guess + ssString, pairList = getSeqfoldStructure(aptamerSeq, self.params['temperature']) # seqfold guess self.ssAnalysis = [ssString, pairList] # TODO what are in ssString and pairList? return pairList elif self.params['secondary structure engine'] == 'NUPACK': - nup = interfaces.nupack(sequence, self.params['temperature'], self.params['ionicStrength'], self.params['[Mg]']) # initialize nupack + nup = interfaces.nupack(aptamerSeq, self.params['temperature'], self.params['ionicStrength'], self.params['[Mg]']) # initialize nupack self.ssAnalysis = nup.run() # run nupack analysis of possible 2D structures. distances = getSecondaryStructureDistance(self.ssAnalysis['config']) @@ -347,17 +347,17 @@ def getSecondaryStructure(self, sequence): else: # if, for some reason, there's only a single plausible structure (unlikely) return self.ssAnalysis['pair list'] - def foldSequence(self, sequence, pairList): + def foldSequence(self, aptamerSeq, pairList): """ generate a coarsely folded 3D structure for the aptamer - :param sequence: the ssDNA aptamer sequence + :param aptamerSeq: the ssDNA aptamer's sequence :param pairList: list of binding base pairs :return: """ # write pair list as fictitious forces to the MMB command file - printRecord("Folding Sequence. Fold speed={}".format(self.params['fold speed'])) + printRecord("Folding Aptamer from Sequence. Fold speed={}".format(self.params['fold speed'])) - mmb = interfaces.mmb(sequence, pairList, self.params, self.i) + mmb = interfaces.mmb(aptamerSeq, pairList, self.params, self.i) MDAfoldFidelity, MMBfoldFidelity = mmb.run() foldFidelity = MMBfoldFidelity @@ -369,8 +369,8 @@ def foldSequence(self, sequence, pairList): while (foldFidelity <= self.params['foldFidelity']) and (attempts < 5): # if it didn't fold properly, try again with a longer annealing time - up to XX times self.params['fold speed'] = 'long' - printRecord("Refolding Sequence") - mmb = interfaces.mmb(sequence, pairList, self.params, self.i, intervalLength) # extra intervalLength argument + printRecord("Refolding Aptamer from Sequence") + mmb = interfaces.mmb(aptamerSeq, pairList, self.params, self.i, intervalLength) # extra intervalLength argument MDAfoldFidelity, MMBfoldFidelity = mmb.run() foldFidelity = MMBfoldFidelity @@ -380,9 +380,9 @@ def foldSequence(self, sequence, pairList): intervalLength += 5 # on repeated attempts, try harder # TODO: what does intervalLength do in nupack??? - self.pdbDict['mmb folded sequence {}'.format(self.i)] = mmb.foldedSequence # mmb.foldedSequence = foldedSequence_{}.pdb: defined in the mmb.run() + self.pdbDict['mmb folded aptamer {}'.format(self.i)] = mmb.foldedAptamerSeq # mmb.foldedAptamerSeq = foldedAptamer_{}.pdb: defined in the mmb.run() os.system('mv commands.run* ' + mmb.fileDump) # mmb.fileDump is a directory for intermediate files during running MMB - printRecord("Folded Sequence") + printRecord("Folded Aptamer.") def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # default relaxation time is 0.01 ns """ @@ -425,41 +425,41 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # copyfile(processedStructure, 'clean_' + processedStructure) # TODO no cleaning for now copyfile(processedStructureTrajectory, 'clean_' + processedStructureTrajectory) # TODO no cleaning for now - self.dcdDict['relaxed sequence {}'.format(self.i)] = 'clean_' + processedStructureTrajectory - self.pdbDict['relaxed sequence {}'.format(self.i)] = 'relaxedSequence_{}.pdb'.format(self.i) # specify the file name for final frame, ie, relaxed sequence + self.dcdDict['relaxed aptamer {}'.format(self.i)] = 'clean_' + processedStructureTrajectory - # extractFrame(processedStructure, processedStructureTrajectory, -1, self.pdbDict['relaxed sequence {}'.format(self.i)]) # extract final frame + self.pdbDict['relaxed aptamer {}'.format(self.i)] = 'relaxedAptamer_{}.pdb'.format(self.i) # specify the file name for the extracted final frame, ie, relaxed aptamer + # extractFrame(processedStructure, processedStructureTrajectory, -1, self.pdbDict['relaxed aptamer {}'.format(self.i)]) # extract final frame # # Current warning from MDA: UserWarning: Unit cell dimensions not found. CRYST1 record set to unitary values. I think: MDA cannot find unit cell dimension info. Can we add info when using implicit solvent? - # Another possible way to extract the last frame is to use OpenMM: - omm.extractLastFrame(self.pdbDict['relaxed sequence {}'.format(self.i)]) + omm.extractLastFrame(self.pdbDict['relaxed aptamer {}'.format(self.i)]) - self.pdbDict['representative aptamer {}'.format(self.i)] = 'relaxedSequence_{}.pdb'.format(self.i) # in "smooth dock" mode + # in "smooth dock" mode: + self.pdbDict['representative aptamer {}'.format(self.i)] = self.pdbDict['relaxed aptamer {}'.format(self.i)] # ie, 'relaxedAptamer_{}.pdb'.format(self.i) - def runFreeAptamer(self, aptamer, implicitSolvent=False): + def runFreeAptamer(self, aptamerPDB, implicitSolvent=False): """ Run MD sampling for free aptamer and relevant analysis :param implicitSolvent: - :param aptamer: + :param aptamerPDB: PDB file name of the aptamer to be simulated :return: """ # printRecord('\nRunning free aptamer dynamics') - structureName = aptamer.split('.')[0] # aptamer: eg, "relaxedSequence_0.pdb" or "relaxedSequence_0_processed.pdb" (to resume sampling) + structureName = aptamerPDB.split('.')[0] # aptamerPDB: eg "relaxedAptamer_0.pdb" or "relaxedAptamer_0_processed.pdb" (if resuming sampling) if self.params['pick up from chk'] is True: printRecord('\nResuming a previous free aptamer dynamics') - self.autoMD(structure=aptamer, binding=False, implicitSolvent=implicitSolvent) # In this case: eg, relaxedSequence_0_processed.pdb - processedAptamer = aptamer + self.autoMD(structure=aptamerPDB, binding=False, implicitSolvent=implicitSolvent) # In this case: eg, relaxedAptamer_0_processed.pdb + processedAptamer = aptamerPDB processedAptamerTrajectory = structureName + '_complete_trajectory.dcd' # this is output file of autoMD else: printRecord('\nRunning a fresh free aptamer dynamics') if implicitSolvent is False: # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations - prepPDB(aptamer, self.params['box offset'], self.params['pH'], self.params['ionicStrength'], MMBCORRECTION=True, waterBox=True) + prepPDB(aptamerPDB, self.params['box offset'], self.params['pH'], self.params['ionicStrength'], MMBCORRECTION=True, waterBox=True) else: # prepare prmtop and crd file using LEap in ambertools printRecord('Implicit solvent: running LEap to generate .prmtop and .crd for relaxed aptamer...') # os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) - copyfile(aptamer, structureName + '_amb_processed.pdb') + copyfile(aptamerPDB, structureName + '_amb_processed.pdb') copyfile('./leap_template.in', 'leap.in') replaceText('leap.in', 'myDNASEQ', structureName) os.system('tleap -f leap.in > leap.out') @@ -524,18 +524,18 @@ def dock(self, aptamerPDB, targetPDB): printRecord('Docking complete, best scores are {}'.format(topScores)) return topScores - def bindingDynamics(self, complex, implicitSolvent=False): + def bindingDynamics(self, complexPDB, implicitSolvent=False): """ Run MD sampling for a complex structure and relevant analysis :param implicitSolvent: - :param complex: complex structure's pdb like 'complex_1_2.pdb' + :param complexPDB: complex structure's pdb like 'complex_1_2.pdb' :return: """ - # structureName = complex.split('.')[0] + # structureName = complexPDB.split('.')[0] printRecord('Running Binding Simulation') # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations - prepPDB(complex, self.params['box offset'], self.params['pH'], self.params['ionicStrength'], MMBCORRECTION=True, waterBox=True) - processedComplex = complex.split('.')[0] + '_processed.pdb' + prepPDB(complexPDB, self.params['box offset'], self.params['pH'], self.params['ionicStrength'], MMBCORRECTION=True, waterBox=True) + processedComplex = complexPDB.split('.')[0] + '_processed.pdb' processedComplexTrajectory = processedComplex.split('.')[0] + '_complete_trajectory.dcd' # this is output file of autoMD self.autoMD(processedComplex, binding=True) @@ -559,24 +559,23 @@ def bindingDynamics(self, complex, implicitSolvent=False): return bindingDict - def autoMD(self, structure, binding=False, implicitSolvent=False): + def autoMD(self, structurePDB, binding=False, implicitSolvent=False): """ Run MD either for a set amount of time or till the dynamics 'converge' - Optionally, sample after we reach convergence ("equilibrium") -- not implemented yet (?) - :param structure: - :param binding: + :param structurePDB: pdb file name of the structure: could be free aptamer or aptamer-ligand complex + :param binding: ``True`` - complex; ``False``: free aptamer :return: """ - if binding: # whether it's complex or free aptamer + if binding is True: # whether it's complex or free aptamer maxIter = self.params['max complex sampling iterations'] else: maxIter = self.params['max aptamer sampling iterations'] cutoff = self.params['autoMD convergence cutoff'] - structureName = structure.split('.')[0] # e.g., free aptamer: relaxedSequence_0_amb_processed.pdb (implicit solvent) or relaxedSequence_0_processed.pdb (explicit solvent) + structureName = structurePDB.split('.')[0] # e.g., free aptamer: relaxedAptamer_0_amb_processed.pdb (implicit solvent) or relaxedAptamer_0_processed.pdb (explicit solvent) if self.params['auto sampling'] is False: # just run MD for the given sampling time self.targetUnbound = False - omm = interfaces.omm(structure=structure, params=self.params, implicitSolvent=implicitSolvent) + omm = interfaces.omm(structure=structurePDB, params=self.params, implicitSolvent=implicitSolvent) self.ns_per_day = omm.doMD() # run MD in OpenMM framework print('Generated:', structureName + '_trajectory.dcd') os.replace(structureName + '_trajectory.dcd', structureName + "_complete_trajectory.dcd") @@ -589,19 +588,19 @@ def autoMD(self, structure, binding=False, implicitSolvent=False): while (converged is False) and (iter < maxIter): iter += 1 - omm = interfaces.omm(structure=structure, params=self.params, implicitSolvent=implicitSolvent) + omm = interfaces.omm(structure=structurePDB, params=self.params, implicitSolvent=implicitSolvent) self.ns_per_day = omm.doMD() if iter > 1: # if we have multiple trajectory segments, combine them - appendTrajectory(structure, structureName + '_trajectory-1.dcd', structureName + '_trajectory.dcd') + appendTrajectory(structurePDB, structureName + '_trajectory-1.dcd', structureName + '_trajectory.dcd') os.replace('combinedTraj.dcd', structureName + '_trajectory-1.dcd') else: os.replace(structureName + '_trajectory.dcd', structureName + '_trajectory-1.dcd') # in case we need to combine two trajectories - combinedSlope = checkTrajPCASlope(structure, structureName + '_trajectory-1.dcd', self.params['print step']) + combinedSlope = checkTrajPCASlope(structurePDB, structureName + '_trajectory-1.dcd', self.params['print step']) # TODO what is the slope and what it for? - if binding: - self.targetUnbound = checkMidTrajectoryBinding(structure, structureName + '_trajectory-1.dcd', self.targetSeq, self.sequence, self.params, cutoffTime=1) + if binding is True: + self.targetUnbound = checkMidTrajectoryBinding(structurePDB, structureName + '_trajectory-1.dcd', self.targetSeq, self.aptamerSeq, self.params, cutoffTime=1) if self.targetUnbound: printRecord('Target came unbound!') @@ -612,7 +611,8 @@ def autoMD(self, structure, binding=False, implicitSolvent=False): def analyzeTrajectory(self, structure, trajectory): """ - Analyze trajectory for aptamer fold + Analyze trajectory for MD sampling of aptamer + :param structure: topology file of the free aptamer, eg, its PDB file. :param trajectory: free aptamer MD trajectory :return: """ @@ -645,18 +645,18 @@ def analyzeTrajectory(self, structure, trajectory): return analysisDict - def analyzeBinding(self, bindStructure, bindTrajectory, freeStrcuture, freeTrajectory): + def analyzeBinding(self, bindStructure, bindTrajectory, freeStructure, freeTrajectory): """ Analyze trajectory for aptamer folding + target binding information - :param bindStructure: complex structure's pdb + :param bindStructure: complex structure's PDB :param bindTrajectory: complex structure's MD trajectory - :param freeStrcuture: free aptamer structure's pdb + :param freeStructure: free aptamer structure's PDB :param freeTrajectory: free aptamer structure's MD trajectory :return: """ bindu = mda.Universe(bindStructure, bindTrajectory) - freeu = mda.Universe(freeStrcuture, freeTrajectory) - bindingDict = bindingAnalysis(bindu, freeu, self.targetSeq, self.sequence) # look for contacts between target ligand and aptamer. + freeu = mda.Universe(freeStructure, freeTrajectory) + bindingDict = bindingAnalysis(bindu, freeu, self.targetSeq, self.aptamerSeq) # look for contacts between target ligand and aptamer. if self.targetUnbound: bindingDict['target came unbound'] = True else: diff --git a/utils.py b/utils.py index 8bb916a..25bf34b 100644 --- a/utils.py +++ b/utils.py @@ -29,7 +29,7 @@ def get_input(): """ parser = argparse.ArgumentParser() parser.add_argument('--run_num', type=int, default=0) - parser.add_argument('--sequence', type=str, default='XXX') + parser.add_argument('--aptamerSeq', type=str, default='XXX') parser.add_argument('--peptide', type=str, default='BBB') parser.add_argument('--walltime', type=float, default=24) parser.add_argument('--temperature', type=float, default=298) @@ -40,7 +40,7 @@ def get_input(): cmd_line_input = parser.parse_args() run = cmd_line_input.run_num - sequence = cmd_line_input.sequence + aptamerSeq = cmd_line_input.aptamerSeq peptide = cmd_line_input.peptide walltime = cmd_line_input.walltime temp = cmd_line_input.temperature @@ -49,7 +49,7 @@ def get_input(): Mg = cmd_line_input.Mg impSolv = cmd_line_input.impSolv - return [run, sequence, peptide, walltime, temp, pH, ionicStrength, Mg, impSolv] + return [run, aptamerSeq, peptide, walltime, temp, pH, ionicStrength, Mg, impSolv] def recenterDCD(topology, trajectory): From 50624d1667f5e784cf452b28da20f43663f206f4 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Sat, 15 Jan 2022 22:46:06 -0500 Subject: [PATCH 055/126] Update opendna.py: mainly about "complexDynamics" For complexDynamics: 1. add two options: "pick up from complexChk" and implicit solvent. 2. impliict solvent: if target is peptide or RNA, will add "leaprc.protein.ff14SB" or "source leaprc.RNA.OL3" to the leap_complexMD.in 3. comment out analyzeBinding function: the simulator does not provide analysis of aptamer-ligand complex --- opendna.py | 347 ++++++++++++++++++++++++++++++----------------------- 1 file changed, 195 insertions(+), 152 deletions(-) diff --git a/opendna.py b/opendna.py index 2242af9..f6b5a72 100644 --- a/opendna.py +++ b/opendna.py @@ -19,10 +19,6 @@ 1. Implicit solvent -- add more options to the implicit solvent branch: let user specify more detail of this mode -- Other than: MDSmoothing, autoMD, omm class: need to specify implicit solvent in other methods? e.g., analyzeTrajectory -Doing: - -Done: -1. skip MMB locally. ''' @@ -31,14 +27,41 @@ def __init__(self, params): self.workDir = "" # rather use an empty string, not an empty list self.params = params self.aptamerSeq = self.params['aptamerSeq'] - self.targetPDB = self.params['target ligand'] # either pdb filename (eg, "peptide.pdb") or boolean ``False`` - self.targetSeq = self.params['target peptide sequence'] # !!!! Assume now the target is a peptide !!!! - # empty string, if target is not a peptide: how to deal with the "analyzeBinding"? + self.targetPDB = self.params['target ligand'] # either pdb filename (eg, "peptide.pdb") or boolean ``False`` + self.targetType = self.params['target ligand type'] # 'peptide' or 'DNA' or 'RNA' or 'other'. Assume now the target is a peptide + self.targetSeq = self.params['target sequence'] + # empty string, if target is not a peptide/DNA/RNA: how to deal with the "analyzeBinding"? No analysis in this simulator. self.pdbDict = {} self.dcdDict = {} self.actionDict = {} self.getActionDict() # specify the actions based on the selected mode + # modify actions based on three toggles. + if self.params['skip MMB'] is True: + self.actionDict['do 2d analysis'] = False + self.actionDict['do MMB'] = False + if self.params['pick up from freeAptamerChk'] is True: + # everything before "freeAptamerDynamics" is skipped + self.actionDict['do 2d analysis'] = False + self.actionDict['do MMB'] = False + self.actionDict['do smoothing'] = False + self.actionDict['get equil repStructure'] = True # making sure to run "freeAptamerDynamics" + # # Not used for now: + # printRecord('Copying the checkpoint file: {} to workdir.'.format(self.params['chk file']), self.workDir+'/') + # if os.path.exists(self.params['chk file']): + # copyfile(self.params['chk file'], self.workDir + '/' + self.params['chk file']) + # else: + # printRecord('Designated checkpoint file does not exist! Terminating the pipeline.', self.workDir+'/') + # self.terminateRun() + elif self.params['pick up from complexChk'] is True: + # everything before "complexDynamics" is skipped + self.actionDict['do 2d analysis'] = False + self.actionDict['do MMB'] = False + self.actionDict['do smoothing'] = False + self.actionDict['get equil repStructure'] = False + self.actionDict['do docking'] = False + self.actionDict['do binding'] = True # making sure to run "complexDynamics" + if self.actionDict['make workdir']: self.setup() # if we don't need a workdir & MMB files (eg, give a 3D structure), don't make one. @@ -47,8 +70,8 @@ def __init__(self, params): def getActionDict(self): """ - generate a binary sequence of 'to-do's', given user's input - :return: + generate a binary sequence of 'to-do's', given user's input into self.actionDict + :return: none """ if self.params['mode'] == '2d structure': self.actionDict['make workdir'] = False @@ -77,7 +100,7 @@ def getActionDict(self): self.actionDict['do docking'] = False self.actionDict['do binding'] = False - elif self.params['mode'] == 'coarse dock': # dock the structure out of MMB. Is it useful by any chance? + elif self.params['mode'] == 'coarse dock': # directly dock the structure generated in MMB. Is it useful by any chance? self.actionDict['make workdir'] = True self.actionDict['do 2d analysis'] = True self.actionDict['do MMB'] = True @@ -86,7 +109,7 @@ def getActionDict(self): self.actionDict['do docking'] = True self.actionDict['do binding'] = False - elif self.params['mode'] == 'smooth dock': # no MD sampling for equilibrated structure. Useful? + elif self.params['mode'] == 'smooth dock': # dock with no MD sampling. Useful? self.actionDict['make workdir'] = True self.actionDict['do 2d analysis'] = True self.actionDict['do MMB'] = True @@ -104,7 +127,7 @@ def getActionDict(self): self.actionDict['do docking'] = False self.actionDict['do binding'] = False - elif self.params['mode'] == 'full docking': + elif self.params['mode'] == 'full dock': self.actionDict['make workdir'] = True self.actionDict['do 2d analysis'] = True self.actionDict['do MMB'] = True @@ -124,9 +147,7 @@ def getActionDict(self): def setup(self): """ - set up a working directory - copy in relevant xyz and keyfiles - move to the working directory + set up a working directory, copy in relevant xyz and keyfiles, move to the working directory :return: """ if (self.params['explicit run enumeration'] is True) or (self.params['run num'] == 0): # make a new directory @@ -140,22 +161,10 @@ def setup(self): # copy relevant files to the workDir os.mkdir(self.workDir + '/outfiles') - if self.params['implicit solvent'] is True: - copyfile(self.params['leap template'], self.workDir + '/leap_template.in') - - # if not given a target ligand pdb but want to try the docking module, use our provided example target ligand: a peptide. - if (self.actionDict['do docking'] is True) and (self.targetPDB is False): - self.targetPDB = 'example_target_peptide.pdb' # self.targetPDB is no longer False. - self.targetSeq = self.params['example peptide sequence'] # self.targetSeq is not empty because we are dealing with a peptide. - copyfile(self.params['example target pdb'], self.workDir + '/' + self.targetPDB) # ie, target of the aptamer - # From now on, "self.targetPDB is not False" is equivalent to "do docking". - - # If we have a folded structure to start with, then skip MMB: - if self.params['skip MMB'] is True: # otherwise, 'do 2d analysis' and 'do MMB' are always True - self.actionDict['do 2d analysis'] = False - self.actionDict['do MMB'] = False - printRecord('Skipping 2D analysis and MMB folding. Starting with an folded structure.', self.workDir+'/') - + + # If we skip MMB because we have a folded structure to start with + if self.params['skip MMB'] is True: + printRecord('Skipping 2D analysis and MMB folding. Starting with an folded structure.', self.workDir+'/') if not os.path.isfile('./' + self.params['folded initial structure']): # if not os.path.exists(self.params['folded initial structure']): printRecord('Designated folded structure does not exist! Terminating the pipeline.', self.workDir+'/') @@ -170,30 +179,32 @@ def setup(self): copyfile(self.params['mmb quick template'], self.workDir + '/commands.template_quick.dat') copyfile(self.params['mmb long template'], self.workDir + '/commands.template_long.dat') - if self.params['pick up from chk'] is True: - # everything before MD sampling is skipped - self.actionDict['do 2d analysis'] = False - self.actionDict['do MMB'] = False - self.actionDict['do smoothing'] = False - # # Not used for now: - # printRecord('Copying the checkpoint file: {} to workdir.'.format(self.params['chk file']), self.workDir+'/') - # if os.path.exists(self.params['chk file']): - # copyfile(self.params['chk file'], self.workDir + '/' + self.params['chk file']) - # else: - # printRecord('Designated checkpoint file does not exist! Terminating the pipeline.', self.workDir+'/') - # self.terminateRun() - - # copy lightdock scripts - if self.actionDict['do docking'] is True: + # if do docking, need targetPDB + if (self.actionDict['do docking'] is True): + if self.targetPDB is False: # if user does not provide a target ligand pdb, use our provided example target ligand: a peptide. + self.targetPDB = 'example_target_peptide.pdb' # self.targetPDB is no longer False. + self.targetSeq = self.params['example peptide sequence'] # self.targetSeq is not empty because we are dealing with a peptide. + copyfile(self.params['example target pdb'], self.workDir + '/' + self.targetPDB) # ie, target of the aptamer + else: # user provides a targetPDB + copyfile(self.targetPDB, self.workDir + '/' + self.targetPDB) + # From now on, "self.targetPDB is False" is equivalent to "'do docking' is False". + # copy lightdock scripts copytree('lib/lightdock', self.workDir + '/ld_scripts') # if destination dir does not already exist, create one then copy the whole source dir # copy csv file (dihedral restraints) if target ligand is a peptide and constraint is enabled if self.params['peptide backbone constraint constant'] != 0: copyfile('backbone_dihedrals.csv', self.workDir + '/backbone_dihedrals.csv') + if self.params['implicit solvent'] is True: + copyfile(self.params['leap template'], self.workDir + '/leap_template.in') + # move to working dir os.chdir(self.workDir) - + + # specify the DNA force field for free aptamer MD sampling if implicit solvent. Assume only dealing with a DNA aptamer. + if self.params['implicit solvent'] is True: + replaceText('leap_template.in', 'DNA_FF', self.params['DNA force field']) + # Print prompt: free aptamer or aptamer + target ligand if (self.targetPDB is False) and (self.actionDict['do docking'] is False): # no given target ligand, nor do docking printRecord('Simulating free aptamer: {}'.format(self.aptamerSeq)) @@ -224,11 +235,11 @@ def makeNewWorkingDirectory(self): prev_max = max(prev_runs) self.workDir = self.params['workdir'] + '/run%d' % (prev_max + 1) os.mkdir(self.workDir) - printRecord('Starting Fresh Run %d' % (prev_max + 1)) + printRecord('Starting Fresh Run %d' % (prev_max + 1), self.workDir+'/') else: self.workDir = self.params['workdir'] + '/' + 'run1' - printRecord('Starting Fresh Run 1') os.mkdir(self.workDir) + printRecord('Starting Fresh Run 1', self.workDir+'/') def run(self): """ @@ -241,75 +252,82 @@ def run(self): outputDict = {} outputDict['params'] = self.params np.save('opendnaOutput', outputDict) # Save an array to a binary file in NumPy ``.npy`` format. - - if self.actionDict['do 2d analysis']: # get secondary structure + + if self.actionDict['do 2d analysis']: # get secondary structure self.pairLists = self.getSecondaryStructure(self.aptamerSeq) outputDict['2d analysis'] = self.ssAnalysis np.save('opendnaOutput', outputDict) # save 2d structure results - printRecord('Running over %d' % len(self.pairLists) + ' possible 2D structures') num_2dSS = len(self.pairLists) - - elif self.params['pick up from chk'] is True: - printRecord('Skip all the steps before MD sampling to resume previous sampling from .chk file') - num_2dSS = 1 # quick and dirty - - else: # just skipped nupack or seqfold and MMB - printRecord('Starting with an existing folded strcuture.') + + else: # there are three cases where 2d analysis is not carried out. + if self.params['pick up from complexChk'] is True: + printRecord('Resume a sampling of aptamer-ligand complex from .chk file, therefore skip all the steps before it.') + elif self.params['pick up from freeAptamerChk'] is True: + printRecord('Resume a sampling of free aptamer from .chk file, therefore skip all the steps before it.') + else: + printRecord('Starting with an existing folded strcuture, therefore skip 2d analysis and MMB folding.') num_2dSS = 1 # quick and dirty for self.i in range(num_2dSS): # loop over all possible secondary structures - if self.actionDict['do 2d analysis'] is True: # self.ssAnalysis only exists if we "do 2d analysis" printRecord('2D structure #{} is : {}'.format(self.i, self.ssAnalysis['2d string'][self.i])) self.pairList = np.asarray(self.pairLists[self.i]) # be careful!!!: .pairList vs. .pairLists if self.actionDict['do MMB']: # fold 2D into 3D self.foldSequence(self.aptamerSeq, self.pairList) - elif self.params['pick up from chk'] is False: # skipped MMB but not to pick up a MD => this is to start with a folded initial structure: skipped MMB but will do MD smooth + elif self.params['skip MMB'] is True: + # situation here: no MMB + not to resume a MD of either free aptamer or aptamer-ligand complex: ie, (self.params['pick up from freeAptamerChk'] is False) and (self.params['pick up from complexChk'] is False) + # meaning of the condition: just skip MMb and preceed to next step: MD smoothing or MD sampling or dock (if "coarse dock") self.pdbDict['folded aptamer {}'.format(self.i)] = self.params['folded initial structure'] - self.pdbDict['representative aptamer {}'.format(self.i)] = self.params['folded initial structure'] # in "coarse dock" mode. + self.pdbDict['representative aptamer {}'.format(self.i)] = self.params['folded initial structure'] # for "coarse dock" mode. if self.params['skip smoothing'] is True: + self.actionDict['do smoothing'] = False printRecord('\nSkipping smoothing and starting MD sampling using the folded structure.') self.pdbDict['relaxed aptamer {}'.format(self.i)] = 'foldedAptamer_0.pdb' - else: - if self.actionDict['do smoothing']: - if self.params['skip MMB'] is False: - self.MDSmoothing(self.pdbDict['mmb folded aptamer {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds - else: # if given a folded structure, skip MMB and directly use the provided structure - self.MDSmoothing(self.pdbDict['folded aptamer {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds + elif self.actionDict['do smoothing']: # just to double check + if self.params['skip MMB'] is False: + self.MDSmoothing(self.pdbDict['mmb folded aptamer {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds + else: # if given a folded structure, skip MMB and directly use the provided structure + self.MDSmoothing(self.pdbDict['folded aptamer {}'.format(self.i)], relaxationTime=self.params['smoothing time'], implicitSolvent=self.params['implicit solvent']) # relax for xx nanoseconds if self.actionDict['get equil repStructure']: # definitely did smoothing if want an equil structure - if self.params['pick up from chk'] is False: - outputDict['free aptamer results {}'.format(self.i)] = self.runFreeAptamer(self.pdbDict['relaxed aptamer {}'.format(self.i)], implicitSolvent=self.params['implicit solvent']) - else: - outputDict['free aptamer results {}'.format(self.i)] = self.runFreeAptamer(self.params['resumed structurePDB'], implicitSolvent=self.params['implicit solvent']) # quick and dirty. Eg, 'relaxedAptamer_0_processed.pdb' + if self.params['pick up from freeAptamerChk'] is False: + outputDict['free aptamer results {}'.format(self.i)] = self.freeAptamerDynamics(self.pdbDict['relaxed aptamer {}'.format(self.i)], implicitSolvent=self.params['implicit solvent']) + else: # user must make sure they have provided a .chk file + outputDict['free aptamer results {}'.format(self.i)] = self.freeAptamerDynamics(self.params['resumed structurePDB'], implicitSolvent=self.params['implicit solvent']) # if using implicit solvent, the .top and .crd files have the same name as .pdb. For ex: relaxed_amb_processed.pdb/top/crd - np.save('opendnaOutput', outputDict) # save outputs - if self.actionDict['do docking'] and (self.targetPDB is not False): # find docking configuration for the complexed structure + if (self.actionDict['do docking'] is True) and (self.targetPDB is not False): # find docking configuration for the complexed structure # coarse dock: no smoothing; - # smooth dock: smooth + dock - # full dock: smooth + dock + equil structure - # full binding: smooth + dock + equil structure + sampling dynamics + # smooth dock: smooth + dock; + # full dock: smooth + dock + equil structure; + # full binding: smooth + dock + equil structure + sampling dynamics; outputDict['dock scores {}'.format(self.i)] = self.dock(self.pdbDict['representative aptamer {}'.format(self.i)], self.targetPDB) # eg, "peptide.pdb" which can be created given peptide sequence by buildPeptide in function dock - # pdbDict['representative aptamer {}' is defined at MMB folding, MD smoothing and runFreeAptamer + # pdbDict['representative aptamer {}' is defined at MMB folding, MD smoothing or freeAptamerDynamics # TODO: does lightdock also support Amber implicit solvent model? np.save('opendnaOutput', outputDict) # save outputs - - # N docked structures are specified by user: how many docked structures do we want to investigate - printRecord('Running over %d' % self.params['N docked structures'] + ' docked structures') - - for self.j in range(self.params['N docked structures']): # loop over docking configurations for a given secondary structure - printRecord('Docked structure #{}'.format(self.j)) - if self.actionDict['do binding']: # run MD on the complexed structure - outputDict['binding results {} {}'.format(self.i, self.j)] = self.bindingDynamics(self.pdbDict['binding complex {} {}'.format(self.i, int(self.j))], implicitSolvent=self.params['implicit solvent']) - # TODO why need int(self.j)? Why sometimes %d % string, but sometimes {}.format? - + # N docked structures are specified by user: how many docked structures do we want to investigate + num_docked_structure = self.params['N docked structures'] + printRecord('Running over %d' % num_docked_structure + ' docked structures') + + if self.params['pick up from complexChk'] is True: # it means we did not dock but we have a complex structure. + num_docked_structure = 1 + printRecord('Resuming the sampling of 1 docked aptamer-ligand structure') + + if self.actionDict['do binding'] is True: # run MD on the aptamer-ligand structure + for self.j in range(num_docked_structure): # loop over docking configurations for a given secondary structure + printRecord('Docked structure #{}'.format(self.j)) + if self.params['pick up from complexChk'] is False: + outputDict['binding results {} {}'.format(self.i, self.j)] = self.complexDynamics(self.pdbDict['binding complex {} {}'.format(self.i, int(self.j))], implicitSolvent=self.params['implicit solvent']) + # TODO why need int(self.j)? Why sometimes %d % string, but sometimes {}.format? + # np.save('opendnaOutput', outputDict) + else: # user must make sure they have provided a .chk file + outputDict['binding results {} {}'.format(self.i, self.j)] = self.complexDynamics(self.params['resumed structurePDB'], implicitSolvent=self.params['implicit solvent']) + # if using implicit solvent, the .top and .crd files have the same name as .pdb. For ex: 'complex_1_2_processed.pdb/top/crd' np.save('opendnaOutput', outputDict) - return outputDict # ====================================================================================== @@ -330,7 +348,6 @@ def getSecondaryStructure(self, aptamerSeq): self.ssAnalysis = [ssString, pairList] # TODO what are in ssString and pairList? return pairList - elif self.params['secondary structure engine'] == 'NUPACK': nup = interfaces.nupack(aptamerSeq, self.params['temperature'], self.params['ionicStrength'], self.params['[Mg]']) # initialize nupack self.ssAnalysis = nup.run() # run nupack analysis of possible 2D structures. @@ -360,7 +377,6 @@ def foldSequence(self, aptamerSeq, pairList): mmb = interfaces.mmb(aptamerSeq, pairList, self.params, self.i) MDAfoldFidelity, MMBfoldFidelity = mmb.run() foldFidelity = MMBfoldFidelity - printRecord('Initial fold fidelity = %.3f' % foldFidelity) printRecord('Initial fold fidelity = %.3f (from MDAnalysis)' % MDAfoldFidelity) attempts = 1 @@ -373,12 +389,10 @@ def foldSequence(self, aptamerSeq, pairList): mmb = interfaces.mmb(aptamerSeq, pairList, self.params, self.i, intervalLength) # extra intervalLength argument MDAfoldFidelity, MMBfoldFidelity = mmb.run() foldFidelity = MMBfoldFidelity - printRecord('Subsequent fold fidelity = %.3f' % foldFidelity) printRecord('Subsequent MDA fold fidelity = %.3f' % MDAfoldFidelity) attempts += 1 intervalLength += 5 # on repeated attempts, try harder - # TODO: what does intervalLength do in nupack??? self.pdbDict['mmb folded aptamer {}'.format(self.i)] = mmb.foldedAptamerSeq # mmb.foldedAptamerSeq = foldedAptamer_{}.pdb: defined in the mmb.run() os.system('mv commands.run* ' + mmb.fileDump) # mmb.fileDump is a directory for intermediate files during running MMB @@ -398,35 +412,34 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # if implicitSolvent is False: # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations prepPDB(structure, self.params['box offset'], self.params['pH'], self.params['ionicStrength'], MMBCORRECTION=True, waterBox=True) - print('Done preparing files with waterbox. Start openmm.') - else: # prepare prmtop and crd file using LEap in ambertools printRecord('Implicit solvent: running LEap to generate .prmtop and .crd for folded aptamer...') #os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) copyfile(structure, structureName + '_amb_processed.pdb') - copyfile('./leap_template.in', 'leap.in') - replaceText('leap.in', 'myDNASEQ', structureName) - os.system('tleap -f leap.in > leap.out') - os.system('tail -1 leap.out') # show last line - # printRecord(readFinalLines('leap.out', 1)) # show last line. problematic - structureName += '_amb' # after pdb4amber and saveAmberParm, the file name became structureName_amb_processed.pdb/top/crd + copyfile('./leap_template.in', 'leap_MDSmoothing.in') + replaceText('leap_MDSmoothing.in', 'mySTRUCTURE', structureName) + os.system('tleap -f leap_MDSmoothing.in > leap_MDSmoothing.out') + os.system('tail -1 leap_MDSmoothing.out') # show last line + # printRecord(readFinalLines('leap_MDSmoothing.out', 1)) # show last line. problematic + structureName += '_amb' # after pdb4amber and saveAmberParm, will generate structureName_amb_processed.pdb/top/crd processedStructure = structureName + '_processed.pdb' processedStructureTrajectory = structureName + '_processed_trajectory.dcd' - omm = interfaces.omm(structure=processedStructure, params=self.params, simTime=self.params['smoothing time'], implicitSolvent=implicitSolvent) + omm = interfaces.omm(structurePDB=processedStructure, params=self.params, simTime=self.params['smoothing time'], implicitSolvent=implicitSolvent) self.ns_per_day = omm.doMD() # run MD in OpenMM framework printRecord('Pre-relaxation simulation speed %.1f' % self.ns_per_day + 'ns/day') # print out sampling speed if implicitSolvent is False: cleanTrajectory(processedStructure, processedStructureTrajectory) # remove water and salt from trajectory + printRecord("Cleaned MD traj of smoothing free aptamer. Extracting the final frame") else: # no water or salt to remove - copyfile(processedStructure, 'clean_' + processedStructure) # TODO no cleaning for now - copyfile(processedStructureTrajectory, 'clean_' + processedStructureTrajectory) # TODO no cleaning for now + copyfile(processedStructure, 'clean_' + processedStructure) + copyfile(processedStructureTrajectory, 'clean_' + processedStructureTrajectory) + printRecord("No cleaning in implicit solvent, just copied smoothing traj. Extracting the final frame") - self.dcdDict['relaxed aptamer {}'.format(self.i)] = 'clean_' + processedStructureTrajectory - + self.dcdDict['relaxed aptamer {}'.format(self.i)] = 'clean_' + processedStructureTrajectory self.pdbDict['relaxed aptamer {}'.format(self.i)] = 'relaxedAptamer_{}.pdb'.format(self.i) # specify the file name for the extracted final frame, ie, relaxed aptamer # extractFrame(processedStructure, processedStructureTrajectory, -1, self.pdbDict['relaxed aptamer {}'.format(self.i)]) # extract final frame # # Current warning from MDA: UserWarning: Unit cell dimensions not found. CRYST1 record set to unitary values. I think: MDA cannot find unit cell dimension info. Can we add info when using implicit solvent? @@ -436,19 +449,18 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # # in "smooth dock" mode: self.pdbDict['representative aptamer {}'.format(self.i)] = self.pdbDict['relaxed aptamer {}'.format(self.i)] # ie, 'relaxedAptamer_{}.pdb'.format(self.i) - def runFreeAptamer(self, aptamerPDB, implicitSolvent=False): + def freeAptamerDynamics(self, aptamerPDB, implicitSolvent=False): """ Run MD sampling for free aptamer and relevant analysis :param implicitSolvent: :param aptamerPDB: PDB file name of the aptamer to be simulated :return: """ - # printRecord('\nRunning free aptamer dynamics') structureName = aptamerPDB.split('.')[0] # aptamerPDB: eg "relaxedAptamer_0.pdb" or "relaxedAptamer_0_processed.pdb" (if resuming sampling) - if self.params['pick up from chk'] is True: + if self.params['pick up from freeAptamerChk'] is True: printRecord('\nResuming a previous free aptamer dynamics') - self.autoMD(structure=aptamerPDB, binding=False, implicitSolvent=implicitSolvent) # In this case: eg, relaxedAptamer_0_processed.pdb + self.autoMD(structurePDB=aptamerPDB, binding=False, implicitSolvent=implicitSolvent) # In this case, relaxedAptamer_0_processed.pdb (due to resuming) processedAptamer = aptamerPDB processedAptamerTrajectory = structureName + '_complete_trajectory.dcd' # this is output file of autoMD else: @@ -460,28 +472,27 @@ def runFreeAptamer(self, aptamerPDB, implicitSolvent=False): printRecord('Implicit solvent: running LEap to generate .prmtop and .crd for relaxed aptamer...') # os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) copyfile(aptamerPDB, structureName + '_amb_processed.pdb') - copyfile('./leap_template.in', 'leap.in') - replaceText('leap.in', 'myDNASEQ', structureName) - os.system('tleap -f leap.in > leap.out') - os.system('tail -1 leap.out') # show last line - # printRecord(readFinalLines('leap.out', 1)) # show last line. problematic - structureName += '_amb' # after pdb4amber and saveAmberParm, the file name became structureName_amb_processed.pdb/top/crd + copyfile('./leap_template.in', 'leap_freeAptamerMD.in') + replaceText('leap_freeAptamerMD.in', 'mySTRUCTURE', structureName) + os.system('tleap -f leap_freeAptamerMD.in > leap_freeAptamerMD.out') + os.system('tail -1 leap_freeAptamerMD.out') # show last line + # printRecord(readFinalLines('leap_freeAptamerMD.out', 1)) # show last line. problematic + structureName += '_amb' # after pdb4amber and saveAmberParm, will generate structureName_amb_processed.pdb/top/crd processedAptamer = structureName + '_processed.pdb' - self.autoMD(structure=processedAptamer, binding=False, implicitSolvent=implicitSolvent) # run MD sampling either for a set amount of time or till converged to equilibrium sampling of RC's + self.autoMD(structurePDB=processedAptamer, binding=False, implicitSolvent=implicitSolvent) # run MD sampling either for a set amount of time or till converged to equilibrium sampling of RC's processedAptamerTrajectory = structureName + '_processed_complete_trajectory.dcd' # this is output file of autoMD printRecord('Free aptamer simulation speed %.1f' % self.ns_per_day + ' ns/day') # print out sampling speed self.checkRuntime() print("\nChecked time. Try cleaning") - if implicitSolvent is False: cleanTrajectory(processedAptamer, processedAptamerTrajectory) # clean up trajectory for later use. by doing what? - printRecord("Cleaned traj. Start analyzing.") + printRecord("Cleaned free aptamer traj. Looking for free aptamer's representative configuration") else: # no water or salt to remove copyfile(processedAptamer, 'clean_' + processedAptamer) # TODO no cleaning for now copyfile(processedAptamerTrajectory, 'clean_' + processedAptamerTrajectory) # TODO no cleaning for now - printRecord("No cleaning in implicit solvent, just copied traj. Start analyzing.") + printRecord("No cleaning in implicit solvent, just copied free aptamer traj. Looking for free aptamer's representative configuration") self.dcdDict['sampled aptamer {}'.format(self.i)] = 'clean_' + processedAptamerTrajectory self.pdbDict['sampled aptamer {}'.format(self.i)] = 'clean_' + processedAptamer @@ -490,9 +501,9 @@ def runFreeAptamer(self, aptamerPDB, implicitSolvent=False): # self.omm.extractLastFrame('repStructure_%d' % self.i + '.pdb', representativeIndex) # need more scripting to complete it # aptamerDict = {} # TODO: analyzeTraj --> getNucDAtraj --> Dihedral: raise ValueError("All AtomGroups must contain 4 atoms") - self.pdbDict['representative aptamer {}'.format(self.i)] = 'repStructure_{}.pdb'.format(self.i) - - printRecord('Free aptamer sampling complete') + self.pdbDict['representative aptamer {}'.format(self.i)] = 'repStructure_{}.pdb'.format(self.i) + printRecord('Generated representative structure of free aptamer: {}.'.format(self.pdbDict['representative aptamer {}'.format(self.i)])) + printRecord('Free aptamer sampling complete.') return aptamerDict @@ -524,50 +535,80 @@ def dock(self, aptamerPDB, targetPDB): printRecord('Docking complete, best scores are {}'.format(topScores)) return topScores - def bindingDynamics(self, complexPDB, implicitSolvent=False): + def complexDynamics(self, complexPDB, implicitSolvent=False): """ Run MD sampling for a complex structure and relevant analysis :param implicitSolvent: :param complexPDB: complex structure's pdb like 'complex_1_2.pdb' :return: - """ - # structureName = complexPDB.split('.')[0] - printRecord('Running Binding Simulation') - # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations - prepPDB(complexPDB, self.params['box offset'], self.params['pH'], self.params['ionicStrength'], MMBCORRECTION=True, waterBox=True) - processedComplex = complexPDB.split('.')[0] + '_processed.pdb' - processedComplexTrajectory = processedComplex.split('.')[0] + '_complete_trajectory.dcd' # this is output file of autoMD - - self.autoMD(processedComplex, binding=True) + """ + structureName = complexPDB.split('.')[0] # complexPDB: eg "complex_1_2.pdb" or "complex_1_2_processed.pdb" (if resuming sampling) + + if self.params['pick up from complexChk'] is True: + printRecord('\nResuming a previous aptamer-ligand dynamics') + self.autoMD(structurePDB=complexPDB, binding=True, implicitSolvent=implicitSolvent) # In this case, complex_1_2_processed.pdb (due to resuming) + processedComplex = complexPDB + processedComplexTrajectory = structureName + '_complete_trajectory.dcd' # this is output file of autoMD + else: + printRecord('\nRunning a fresh aptamer-ligand dynamics') + if implicitSolvent is False: + # set up periodic box and condition: pH and ionic strength => protons, ions and their concentrations + prepPDB(complexPDB, self.params['box offset'], self.params['pH'], self.params['ionicStrength'], MMBCORRECTION=True, waterBox=True) + else: # prepare prmtop and crd file using LEap in ambertools + printRecord('Implicit solvent: running LEap to generate .prmtop and .crd for aptamer-ligand complex...') + # os.system('pdb4amber {}.pdb > {}_amb_processed.pdb 2> {}_pdb4amber_out.log'.format(structureName, structureName, structureName)) + copyfile(complexPDB, structureName + '_amb_processed.pdb') + copyfile('./leap_template.in', 'leap_complexMD.in') + replaceText('leap_complexMD.in', 'mySTRUCTURE', structureName) + # If target is peptide or RNA, will also add "leaprc.protein.ff14SB" or "source leaprc.RNA.OL3" to the leap_complexMD.in + if self.targetType == 'peptide': # 'peptide' or 'DNA' or 'RNA' or 'other' + replaceText('leap_complexMD.in', '# TARGET_IS_PEPTIDE ', '') + elif self.targetType == 'RNA': + replaceText('leap_complexMD.in', '# TARGET_IS_RNA ', '') + os.system('tleap -f leap_complexMD.in > leap_complexMD.out') + os.system('tail -1 leap_complexMD.out') # show last line + # printRecord(readFinalLines('leap_complexMD.out', 1)) # show last line. problematic + structureName += '_amb' # after pdb4amber and saveAmberParm, will generate structureName_amb_processed.pdb/top/crd + + processedComplex = structureName + '_processed.pdb' + self.autoMD(structurePDB=processedComplex, binding=True, implicitSolvent=implicitSolvent) # run MD sampling either for a set amount of time or till converged to equilibrium sampling of RC's + processedComplexTrajectory = structureName + '_processed_complete_trajectory.dcd' # this is output file of autoMD printRecord('Complex simulation speed %.1f' % self.ns_per_day + ' ns/day') # print out sampling speed self.checkRuntime() - - cleanTrajectory(processedComplex, processedComplexTrajectory) + print("\nChecked time. Try cleaning") + if implicitSolvent is False: + cleanTrajectory(processedComplex, processedComplexTrajectory) # clean up trajectory for later use. by doing what? + printRecord("Cleaned complex traj.") + else: # no water or salt to remove + copyfile(processedComplex, 'clean_' + processedComplex) # TODO no cleaning for now + copyfile(processedComplexTrajectory, 'clean_' + processedComplexTrajectory) # TODO no cleaning for now + printRecord("No cleaning in implicit solvent, just copied complex traj.") self.dcdDict['sampled complex {} {}'.format(self.i, self.j)] = 'clean_' + processedComplexTrajectory self.pdbDict['sampled complex {} {}'.format(self.i, self.j)] = 'clean_' + processedComplex - bindingDict = self.analyzeBinding(self.pdbDict['sampled complex {} {}'.format(self.i, self.j)], - self.dcdDict['sampled complex {} {}'.format(self.i, self.j)], - self.pdbDict['sampled aptamer {}'.format(self.i)], - self.dcdDict['sampled aptamer {}'.format(self.i)]) - # print findings - printRecord('Binding Results: Contact Persistence = {:.2f}, Contact Score = {:.2f}, Conformation Change = {:.2f}'.format(bindingDict['close contact ratio'], bindingDict['contact score'], bindingDict['conformation change'])) - # TODO: why {:.2f} instead of {.2f}? - printRecord('Complex sampling complete') - + # # Not carry out any analysis for current simulator. + # bindingDict = self.analyzeBinding(self.pdbDict['sampled complex {} {}'.format(self.i, self.j)], + # self.dcdDict['sampled complex {} {}'.format(self.i, self.j)], + # self.pdbDict['sampled aptamer {}'.format(self.i)], + # self.dcdDict['sampled aptamer {}'.format(self.i)]) + # # print findings + # printRecord('Binding Results: Contact Persistence = {:.2f}, Contact Score = {:.2f}, Conformation Change = {:.2f}'.format(bindingDict['close contact ratio'], bindingDict['contact score'], bindingDict['conformation change'])) + # # TODO: why {:.2f} instead of {.2f}? + printRecord('Complex sampling complete. Success! Exiting pipeline.') + bindingDict = {} return bindingDict def autoMD(self, structurePDB, binding=False, implicitSolvent=False): """ Run MD either for a set amount of time or till the dynamics 'converge' - :param structurePDB: pdb file name of the structure: could be free aptamer or aptamer-ligand complex + :param structurePDB: pdb file name of the structure; Could be free aptamer or aptamer-ligand complex :param binding: ``True`` - complex; ``False``: free aptamer :return: """ if binding is True: # whether it's complex or free aptamer - maxIter = self.params['max complex sampling iterations'] + maxIter = self.params['max complex sampling iterations'] else: maxIter = self.params['max aptamer sampling iterations'] cutoff = self.params['autoMD convergence cutoff'] @@ -575,11 +616,12 @@ def autoMD(self, structurePDB, binding=False, implicitSolvent=False): structureName = structurePDB.split('.')[0] # e.g., free aptamer: relaxedAptamer_0_amb_processed.pdb (implicit solvent) or relaxedAptamer_0_processed.pdb (explicit solvent) if self.params['auto sampling'] is False: # just run MD for the given sampling time self.targetUnbound = False - omm = interfaces.omm(structure=structurePDB, params=self.params, implicitSolvent=implicitSolvent) + omm = interfaces.omm(structurePDB=structurePDB, params=self.params, implicitSolvent=implicitSolvent) self.ns_per_day = omm.doMD() # run MD in OpenMM framework - print('Generated:', structureName + '_trajectory.dcd') + # print('Generated:', structureName + '_trajectory.dcd') os.replace(structureName + '_trajectory.dcd', structureName + "_complete_trajectory.dcd") - print('Replaced ^ with:', structureName + '_complete_trajectory.dcd') + # print('Replaced ^ with:', structureName + '_complete_trajectory.dcd') + printRecord('Generated: ' + structureName + '_complete_trajectory.dcd (autosampling was OFF)') elif self.params['auto sampling'] is True: # run MD till convergence (equilibrium) converged = False @@ -588,7 +630,7 @@ def autoMD(self, structurePDB, binding=False, implicitSolvent=False): while (converged is False) and (iter < maxIter): iter += 1 - omm = interfaces.omm(structure=structurePDB, params=self.params, implicitSolvent=implicitSolvent) + omm = interfaces.omm(structurePDB=structurePDB, params=self.params, implicitSolvent=implicitSolvent) self.ns_per_day = omm.doMD() if iter > 1: # if we have multiple trajectory segments, combine them @@ -608,10 +650,11 @@ def autoMD(self, structurePDB, binding=False, implicitSolvent=False): converged = True os.replace(structureName + '_trajectory-1.dcd', structureName + '_complete_trajectory.dcd') + printRecord('Generated: ' + structureName + '_complete_trajectory.dcd (autosampling was ON)') def analyzeTrajectory(self, structure, trajectory): """ - Analyze trajectory for MD sampling of aptamer + Analyze trajectory of free aptamer (MD sampling) :param structure: topology file of the free aptamer, eg, its PDB file. :param trajectory: free aptamer MD trajectory :return: @@ -647,7 +690,7 @@ def analyzeTrajectory(self, structure, trajectory): def analyzeBinding(self, bindStructure, bindTrajectory, freeStructure, freeTrajectory): """ - Analyze trajectory for aptamer folding + target binding information + Analyze trajectory of both free aptamer and aptamer-target complex to find out about binding information :param bindStructure: complex structure's PDB :param bindTrajectory: complex structure's MD trajectory :param freeStructure: free aptamer structure's PDB From c48e29be443473109bc7d5a669c20592018f79a3 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Sat, 15 Jan 2022 22:54:12 -0500 Subject: [PATCH 056/126] To update opendna: main, interfaces, leap_template Update main.py, interfaces.py and leap_template.in together with opendna.py update (mainly on complexDynamics) --- 6rqs.pdb | 4004 ++++++++++++++++++++++++++++++++++++++++++++++ interfaces.py | 10 +- leap_template.in | 12 +- main.py | 74 +- 4 files changed, 4063 insertions(+), 37 deletions(-) create mode 100644 6rqs.pdb diff --git a/6rqs.pdb b/6rqs.pdb new file mode 100644 index 0000000..94491f9 --- /dev/null +++ b/6rqs.pdb @@ -0,0 +1,4004 @@ +HEADER MEMBRANE PROTEIN 16-MAY-19 6RQS +TITLE RW16 PEPTIDE +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: ARG-ARG-TRP-ARG-ARG-TRP-TRP-ARG-ARG-TRP-TRP-ARG-ARG-TRP- +COMPND 3 ARG-ARG; +COMPND 4 CHAIN: A; +COMPND 5 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 SYNTHETIC: YES; +SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; +SOURCE 4 ORGANISM_TAXID: 32630 +KEYWDS ARGININE, TRYPTOPHAN, MEMBRANE, CELL-PENETRATING, MEMBRANE PROTEIN +EXPDTA SOLUTION NMR +NUMMDL 10 +AUTHOR M.-L.JOBIN,A.GRELARD,I.ALVES,C.D.MACKERETH +REVDAT 1 23-OCT-19 6RQS 0 +JRNL AUTH M.L.JOBIN,L.VAMPARYS,R.DENIAU,A.GRELARD,C.D.MACKERETH, +JRNL AUTH 2 P.F.J.FUCHS,I.D.ALVES +JRNL TITL BIOPHYSICAL INSIGHT ON THE MEMBRANE INSERTION OF AN +JRNL TITL 2 ARGININE-RICH CELL-PENETRATING PEPTIDE. +JRNL REF INT J MOL SCI V. 20 2019 +JRNL REFN ESSN 1422-0067 +JRNL PMID 31505894 +JRNL DOI 10.3390/IJMS20184441 +REMARK 2 +REMARK 2 RESOLUTION. NOT APPLICABLE. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : CNS 1.1, ARIA 1.2 +REMARK 3 AUTHORS : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ +REMARK 3 (CNS), LINGE, O'DONOGHUE AND NILGES (ARIA) +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 6RQS COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 16-MAY-19. +REMARK 100 THE DEPOSITION ID IS D_1292102412. +REMARK 210 +REMARK 210 EXPERIMENTAL DETAILS +REMARK 210 EXPERIMENT TYPE : NMR +REMARK 210 TEMPERATURE (KELVIN) : 310 +REMARK 210 PH : 5.5 +REMARK 210 IONIC STRENGTH : 50 +REMARK 210 PRESSURE : 1 ATM +REMARK 210 SAMPLE CONTENTS : 1 MM RW16 PEPTIDE, 60 MM [U-100% +REMARK 210 2H] DPC, 50 MM SODIUM PHOSPHATE, +REMARK 210 90% H2O/10% D2O +REMARK 210 +REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-1H NOESY; 2D 1H-1H TOCSY; +REMARK 210 2D 1H-13C HSQC +REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ +REMARK 210 SPECTROMETER MODEL : AVANCE III +REMARK 210 SPECTROMETER MANUFACTURER : BRUKER +REMARK 210 +REMARK 210 STRUCTURE DETERMINATION. +REMARK 210 SOFTWARE USED : TOPSPIN 3.2, NMRPIPE, SPARKY +REMARK 210 3.113 +REMARK 210 METHOD USED : SIMULATED ANNEALING +REMARK 210 +REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 +REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 +REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST +REMARK 210 ENERGY +REMARK 210 +REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 +REMARK 210 +REMARK 210 REMARK: NULL +REMARK 215 +REMARK 215 NMR STUDY +REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION +REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT +REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON +REMARK 215 THESE RECORDS ARE MEANINGLESS. +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: MONOMERIC +REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC +REMARK 350 SOFTWARE USED: PISA +REMARK 350 TOTAL BURIED SURFACE AREA: 0 ANGSTROM**2 +REMARK 350 SURFACE AREA OF THE COMPLEX: 2410 ANGSTROM**2 +REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 0.0 KCAL/MOL +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +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. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) +REMARK 465 MODELS 1-10 +REMARK 465 RES C SSSEQI +REMARK 465 BTN A -1 +REMARK 465 KFB A 0 +REMARK 900 +REMARK 900 RELATED ENTRIES +REMARK 900 RELATED ID: 34400 RELATED DB: BMRB +REMARK 900 RW16 PEPTIDE +DBREF 6RQS A -1 16 PDB 6RQS 6RQS -1 16 +SEQRES 1 A 18 BTN KFB ARG ARG TRP ARG ARG TRP TRP ARG ARG TRP TRP +SEQRES 2 A 18 ARG ARG TRP ARG ARG +HELIX 1 AA1 ARG A 1 ARG A 15 1 15 +CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 +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 1.000000 0.000000 0.000000 0.00000 +SCALE2 0.000000 1.000000 0.000000 0.00000 +SCALE3 0.000000 0.000000 1.000000 0.00000 +MODEL 1 +ATOM 1 N ARG A 1 -11.625 -0.599 2.390 1.00 0.94 N +ATOM 2 CA ARG A 1 -10.947 0.351 1.517 1.00 0.72 C +ATOM 3 C ARG A 1 -10.064 -0.410 0.538 1.00 0.60 C +ATOM 4 O ARG A 1 -8.936 -0.781 0.870 1.00 0.64 O +ATOM 5 CB ARG A 1 -10.107 1.337 2.336 1.00 1.24 C +ATOM 6 CG ARG A 1 -10.891 2.049 3.424 1.00 1.81 C +ATOM 7 CD ARG A 1 -12.049 2.842 2.849 1.00 2.42 C +ATOM 8 NE ARG A 1 -12.883 3.420 3.893 1.00 3.29 N +ATOM 9 CZ ARG A 1 -13.510 4.586 3.779 1.00 4.10 C +ATOM 10 NH1 ARG A 1 -13.344 5.324 2.687 1.00 4.22 N +ATOM 11 NH2 ARG A 1 -14.285 5.019 4.762 1.00 5.01 N +ATOM 12 H ARG A 1 -11.118 -1.042 3.101 1.00 1.36 H +ATOM 13 HA ARG A 1 -11.702 0.895 0.964 1.00 0.90 H +ATOM 14 HB2 ARG A 1 -9.295 0.800 2.805 1.00 1.52 H +ATOM 15 HB3 ARG A 1 -9.699 2.082 1.671 1.00 1.64 H +ATOM 16 HG2 ARG A 1 -11.279 1.315 4.114 1.00 2.17 H +ATOM 17 HG3 ARG A 1 -10.230 2.726 3.948 1.00 2.13 H +ATOM 18 HD2 ARG A 1 -11.653 3.636 2.236 1.00 2.35 H +ATOM 19 HD3 ARG A 1 -12.653 2.184 2.240 1.00 2.78 H +ATOM 20 HE ARG A 1 -12.990 2.896 4.726 1.00 3.48 H +ATOM 21 HH11 ARG A 1 -12.748 5.005 1.951 1.00 3.76 H +ATOM 22 HH12 ARG A 1 -13.819 6.204 2.594 1.00 4.94 H +ATOM 23 HH21 ARG A 1 -14.408 4.465 5.594 1.00 5.16 H +ATOM 24 HH22 ARG A 1 -14.754 5.909 4.684 1.00 5.67 H +ATOM 25 N ARG A 2 -10.590 -0.661 -0.657 1.00 0.54 N +ATOM 26 CA ARG A 2 -9.906 -1.495 -1.645 1.00 0.51 C +ATOM 27 C ARG A 2 -8.531 -0.942 -2.021 1.00 0.39 C +ATOM 28 O ARG A 2 -7.599 -1.700 -2.277 1.00 0.41 O +ATOM 29 CB ARG A 2 -10.770 -1.682 -2.903 1.00 0.59 C +ATOM 30 CG ARG A 2 -10.828 -0.483 -3.849 1.00 1.27 C +ATOM 31 CD ARG A 2 -11.654 0.665 -3.295 1.00 2.13 C +ATOM 32 NE ARG A 2 -11.756 1.764 -4.249 1.00 2.80 N +ATOM 33 CZ ARG A 2 -12.760 2.638 -4.279 1.00 3.73 C +ATOM 34 NH1 ARG A 2 -13.766 2.542 -3.414 1.00 4.17 N +ATOM 35 NH2 ARG A 2 -12.754 3.608 -5.178 1.00 4.44 N +ATOM 36 H ARG A 2 -11.478 -0.297 -0.873 1.00 0.59 H +ATOM 37 HA ARG A 2 -9.761 -2.459 -1.191 1.00 0.60 H +ATOM 38 HB2 ARG A 2 -10.384 -2.518 -3.464 1.00 0.87 H +ATOM 39 HB3 ARG A 2 -11.778 -1.908 -2.589 1.00 1.05 H +ATOM 40 HG2 ARG A 2 -9.825 -0.130 -4.023 1.00 1.80 H +ATOM 41 HG3 ARG A 2 -11.261 -0.803 -4.786 1.00 1.44 H +ATOM 42 HD2 ARG A 2 -12.644 0.301 -3.069 1.00 2.58 H +ATOM 43 HD3 ARG A 2 -11.187 1.029 -2.392 1.00 2.36 H +ATOM 44 HE ARG A 2 -11.030 1.854 -4.917 1.00 2.78 H +ATOM 45 HH11 ARG A 2 -13.777 1.807 -2.733 1.00 3.85 H +ATOM 46 HH12 ARG A 2 -14.519 3.209 -3.437 1.00 4.97 H +ATOM 47 HH21 ARG A 2 -11.995 3.686 -5.828 1.00 4.37 H +ATOM 48 HH22 ARG A 2 -13.517 4.264 -5.221 1.00 5.17 H +ATOM 49 N TRP A 3 -8.400 0.373 -2.039 1.00 0.34 N +ATOM 50 CA TRP A 3 -7.143 0.996 -2.437 1.00 0.29 C +ATOM 51 C TRP A 3 -6.071 0.832 -1.361 1.00 0.22 C +ATOM 52 O TRP A 3 -4.887 0.732 -1.666 1.00 0.20 O +ATOM 53 CB TRP A 3 -7.345 2.472 -2.801 1.00 0.42 C +ATOM 54 CG TRP A 3 -7.972 3.301 -1.722 1.00 0.53 C +ATOM 55 CD1 TRP A 3 -9.302 3.404 -1.438 1.00 0.60 C +ATOM 56 CD2 TRP A 3 -7.297 4.167 -0.805 1.00 0.65 C +ATOM 57 NE1 TRP A 3 -9.495 4.274 -0.395 1.00 0.75 N +ATOM 58 CE2 TRP A 3 -8.279 4.755 0.013 1.00 0.79 C +ATOM 59 CE3 TRP A 3 -5.956 4.498 -0.592 1.00 0.67 C +ATOM 60 CZ2 TRP A 3 -7.962 5.658 1.026 1.00 0.95 C +ATOM 61 CZ3 TRP A 3 -5.642 5.393 0.413 1.00 0.83 C +ATOM 62 CH2 TRP A 3 -6.641 5.964 1.213 1.00 0.96 C +ATOM 63 H TRP A 3 -9.159 0.932 -1.782 1.00 0.39 H +ATOM 64 HA TRP A 3 -6.806 0.472 -3.320 1.00 0.31 H +ATOM 65 HB2 TRP A 3 -6.385 2.910 -3.033 1.00 0.44 H +ATOM 66 HB3 TRP A 3 -7.978 2.531 -3.675 1.00 0.48 H +ATOM 67 HD1 TRP A 3 -10.079 2.871 -1.964 1.00 0.57 H +ATOM 68 HE1 TRP A 3 -10.364 4.519 -0.007 1.00 0.84 H +ATOM 69 HE3 TRP A 3 -5.169 4.068 -1.195 1.00 0.59 H +ATOM 70 HZ2 TRP A 3 -8.718 6.105 1.653 1.00 1.06 H +ATOM 71 HZ3 TRP A 3 -4.610 5.657 0.591 1.00 0.86 H +ATOM 72 HH2 TRP A 3 -6.348 6.657 1.989 1.00 1.10 H +ATOM 73 N ARG A 4 -6.494 0.784 -0.101 1.00 0.25 N +ATOM 74 CA ARG A 4 -5.575 0.577 1.016 1.00 0.26 C +ATOM 75 C ARG A 4 -4.880 -0.775 0.910 1.00 0.20 C +ATOM 76 O ARG A 4 -3.756 -0.949 1.390 1.00 0.22 O +ATOM 77 CB ARG A 4 -6.299 0.715 2.354 1.00 0.39 C +ATOM 78 CG ARG A 4 -6.657 2.155 2.701 1.00 0.93 C +ATOM 79 CD ARG A 4 -5.414 3.012 2.937 1.00 0.78 C +ATOM 80 NE ARG A 4 -4.633 2.550 4.088 1.00 0.93 N +ATOM 81 CZ ARG A 4 -4.748 3.054 5.316 1.00 1.11 C +ATOM 82 NH1 ARG A 4 -5.661 3.982 5.575 1.00 1.09 N +ATOM 83 NH2 ARG A 4 -3.966 2.604 6.292 1.00 1.91 N +ATOM 84 H ARG A 4 -7.449 0.884 0.081 1.00 0.33 H +ATOM 85 HA ARG A 4 -4.823 1.344 0.956 1.00 0.29 H +ATOM 86 HB2 ARG A 4 -7.212 0.137 2.321 1.00 0.67 H +ATOM 87 HB3 ARG A 4 -5.663 0.326 3.133 1.00 0.82 H +ATOM 88 HG2 ARG A 4 -7.221 2.581 1.884 1.00 1.41 H +ATOM 89 HG3 ARG A 4 -7.261 2.162 3.596 1.00 1.45 H +ATOM 90 HD2 ARG A 4 -4.792 2.974 2.052 1.00 1.29 H +ATOM 91 HD3 ARG A 4 -5.723 4.034 3.110 1.00 1.06 H +ATOM 92 HE ARG A 4 -3.975 1.835 3.930 1.00 1.46 H +ATOM 93 HH11 ARG A 4 -6.278 4.306 4.847 1.00 1.34 H +ATOM 94 HH12 ARG A 4 -5.743 4.373 6.499 1.00 1.35 H +ATOM 95 HH21 ARG A 4 -3.286 1.881 6.103 1.00 2.46 H +ATOM 96 HH22 ARG A 4 -4.050 2.976 7.224 1.00 2.10 H +ATOM 97 N ARG A 5 -5.560 -1.729 0.294 1.00 0.22 N +ATOM 98 CA ARG A 5 -4.985 -3.041 0.041 1.00 0.29 C +ATOM 99 C ARG A 5 -3.695 -2.905 -0.772 1.00 0.25 C +ATOM 100 O ARG A 5 -2.658 -3.463 -0.410 1.00 0.32 O +ATOM 101 CB ARG A 5 -5.992 -3.922 -0.703 1.00 0.37 C +ATOM 102 CG ARG A 5 -5.468 -5.303 -1.055 1.00 0.90 C +ATOM 103 CD ARG A 5 -6.516 -6.113 -1.809 1.00 0.89 C +ATOM 104 NE ARG A 5 -6.013 -7.430 -2.207 1.00 1.49 N +ATOM 105 CZ ARG A 5 -6.451 -8.108 -3.273 1.00 1.77 C +ATOM 106 NH1 ARG A 5 -7.443 -7.625 -4.014 1.00 1.45 N +ATOM 107 NH2 ARG A 5 -5.911 -9.279 -3.581 1.00 2.70 N +ATOM 108 H ARG A 5 -6.475 -1.538 -0.008 1.00 0.24 H +ATOM 109 HA ARG A 5 -4.751 -3.491 0.993 1.00 0.37 H +ATOM 110 HB2 ARG A 5 -6.869 -4.043 -0.086 1.00 0.92 H +ATOM 111 HB3 ARG A 5 -6.275 -3.426 -1.621 1.00 0.72 H +ATOM 112 HG2 ARG A 5 -4.591 -5.196 -1.675 1.00 1.29 H +ATOM 113 HG3 ARG A 5 -5.207 -5.821 -0.143 1.00 1.42 H +ATOM 114 HD2 ARG A 5 -7.377 -6.246 -1.173 1.00 1.52 H +ATOM 115 HD3 ARG A 5 -6.805 -5.569 -2.696 1.00 0.93 H +ATOM 116 HE ARG A 5 -5.304 -7.825 -1.652 1.00 2.03 H +ATOM 117 HH11 ARG A 5 -7.873 -6.756 -3.777 1.00 1.37 H +ATOM 118 HH12 ARG A 5 -7.761 -8.132 -4.829 1.00 1.73 H +ATOM 119 HH21 ARG A 5 -5.171 -9.660 -3.011 1.00 3.26 H +ATOM 120 HH22 ARG A 5 -6.239 -9.795 -4.383 1.00 2.93 H +ATOM 121 N TRP A 6 -3.768 -2.157 -1.868 1.00 0.21 N +ATOM 122 CA TRP A 6 -2.602 -1.902 -2.710 1.00 0.27 C +ATOM 123 C TRP A 6 -1.654 -0.918 -2.024 1.00 0.22 C +ATOM 124 O TRP A 6 -0.439 -0.984 -2.197 1.00 0.26 O +ATOM 125 CB TRP A 6 -3.036 -1.339 -4.066 1.00 0.34 C +ATOM 126 CG TRP A 6 -4.150 -2.111 -4.710 1.00 0.35 C +ATOM 127 CD1 TRP A 6 -4.188 -3.451 -4.958 1.00 0.43 C +ATOM 128 CD2 TRP A 6 -5.388 -1.579 -5.190 1.00 0.34 C +ATOM 129 NE1 TRP A 6 -5.372 -3.782 -5.564 1.00 0.49 N +ATOM 130 CE2 TRP A 6 -6.126 -2.652 -5.718 1.00 0.43 C +ATOM 131 CE3 TRP A 6 -5.943 -0.296 -5.226 1.00 0.32 C +ATOM 132 CZ2 TRP A 6 -7.393 -2.482 -6.274 1.00 0.48 C +ATOM 133 CZ3 TRP A 6 -7.199 -0.128 -5.776 1.00 0.37 C +ATOM 134 CH2 TRP A 6 -7.913 -1.216 -6.294 1.00 0.44 C +ATOM 135 H TRP A 6 -4.629 -1.761 -2.117 1.00 0.19 H +ATOM 136 HA TRP A 6 -2.087 -2.839 -2.865 1.00 0.34 H +ATOM 137 HB2 TRP A 6 -3.373 -0.322 -3.933 1.00 0.34 H +ATOM 138 HB3 TRP A 6 -2.191 -1.346 -4.740 1.00 0.47 H +ATOM 139 HD1 TRP A 6 -3.396 -4.139 -4.712 1.00 0.48 H +ATOM 140 HE1 TRP A 6 -5.632 -4.678 -5.840 1.00 0.58 H +ATOM 141 HE3 TRP A 6 -5.408 0.556 -4.829 1.00 0.32 H +ATOM 142 HZ2 TRP A 6 -7.955 -3.309 -6.674 1.00 0.57 H +ATOM 143 HZ3 TRP A 6 -7.645 0.856 -5.808 1.00 0.39 H +ATOM 144 HH2 TRP A 6 -8.893 -1.040 -6.713 1.00 0.50 H +ATOM 145 N TRP A 7 -2.242 -0.005 -1.259 1.00 0.17 N +ATOM 146 CA TRP A 7 -1.507 1.011 -0.503 1.00 0.18 C +ATOM 147 C TRP A 7 -0.410 0.385 0.355 1.00 0.16 C +ATOM 148 O TRP A 7 0.756 0.770 0.262 1.00 0.19 O +ATOM 149 CB TRP A 7 -2.496 1.780 0.382 1.00 0.20 C +ATOM 150 CG TRP A 7 -1.906 2.906 1.171 1.00 0.34 C +ATOM 151 CD1 TRP A 7 -1.329 2.832 2.406 1.00 0.44 C +ATOM 152 CD2 TRP A 7 -1.870 4.282 0.790 1.00 0.51 C +ATOM 153 NE1 TRP A 7 -0.927 4.081 2.809 1.00 0.62 N +ATOM 154 CE2 TRP A 7 -1.251 4.986 1.836 1.00 0.65 C +ATOM 155 CE3 TRP A 7 -2.299 4.988 -0.340 1.00 0.62 C +ATOM 156 CZ2 TRP A 7 -1.054 6.362 1.790 1.00 0.85 C +ATOM 157 CZ3 TRP A 7 -2.102 6.352 -0.385 1.00 0.81 C +ATOM 158 CH2 TRP A 7 -1.485 7.028 0.676 1.00 0.91 C +ATOM 159 H TRP A 7 -3.224 -0.002 -1.213 1.00 0.17 H +ATOM 160 HA TRP A 7 -1.055 1.698 -1.204 1.00 0.25 H +ATOM 161 HB2 TRP A 7 -3.269 2.198 -0.245 1.00 0.28 H +ATOM 162 HB3 TRP A 7 -2.949 1.089 1.080 1.00 0.20 H +ATOM 163 HD1 TRP A 7 -1.208 1.919 2.969 1.00 0.45 H +ATOM 164 HE1 TRP A 7 -0.482 4.290 3.655 1.00 0.74 H +ATOM 165 HE3 TRP A 7 -2.776 4.484 -1.167 1.00 0.59 H +ATOM 166 HZ2 TRP A 7 -0.585 6.897 2.600 1.00 0.97 H +ATOM 167 HZ3 TRP A 7 -2.431 6.916 -1.249 1.00 0.92 H +ATOM 168 HH2 TRP A 7 -1.354 8.095 0.600 1.00 1.07 H +ATOM 169 N ARG A 8 -0.776 -0.584 1.186 1.00 0.16 N +ATOM 170 CA ARG A 8 0.201 -1.226 2.052 1.00 0.22 C +ATOM 171 C ARG A 8 1.162 -2.101 1.239 1.00 0.20 C +ATOM 172 O ARG A 8 2.326 -2.261 1.612 1.00 0.23 O +ATOM 173 CB ARG A 8 -0.472 -2.025 3.178 1.00 0.36 C +ATOM 174 CG ARG A 8 -1.285 -3.223 2.723 1.00 0.93 C +ATOM 175 CD ARG A 8 -1.737 -4.047 3.917 1.00 1.11 C +ATOM 176 NE ARG A 8 -2.484 -5.243 3.530 1.00 1.71 N +ATOM 177 CZ ARG A 8 -2.072 -6.484 3.789 1.00 2.38 C +ATOM 178 NH1 ARG A 8 -0.893 -6.678 4.366 1.00 2.43 N +ATOM 179 NH2 ARG A 8 -2.829 -7.530 3.466 1.00 3.45 N +ATOM 180 H ARG A 8 -1.716 -0.865 1.223 1.00 0.16 H +ATOM 181 HA ARG A 8 0.783 -0.432 2.501 1.00 0.28 H +ATOM 182 HB2 ARG A 8 0.294 -2.379 3.850 1.00 1.17 H +ATOM 183 HB3 ARG A 8 -1.129 -1.360 3.723 1.00 1.04 H +ATOM 184 HG2 ARG A 8 -2.154 -2.878 2.183 1.00 1.48 H +ATOM 185 HG3 ARG A 8 -0.675 -3.840 2.077 1.00 1.64 H +ATOM 186 HD2 ARG A 8 -0.865 -4.352 4.476 1.00 1.70 H +ATOM 187 HD3 ARG A 8 -2.366 -3.431 4.545 1.00 1.56 H +ATOM 188 HE ARG A 8 -3.346 -5.110 3.081 1.00 2.17 H +ATOM 189 HH11 ARG A 8 -0.315 -5.898 4.606 1.00 2.23 H +ATOM 190 HH12 ARG A 8 -0.573 -7.613 4.570 1.00 3.07 H +ATOM 191 HH21 ARG A 8 -3.717 -7.395 3.024 1.00 3.87 H +ATOM 192 HH22 ARG A 8 -2.513 -8.459 3.672 1.00 4.01 H +ATOM 193 N ARG A 9 0.672 -2.654 0.126 1.00 0.21 N +ATOM 194 CA ARG A 9 1.523 -3.398 -0.803 1.00 0.25 C +ATOM 195 C ARG A 9 2.660 -2.510 -1.293 1.00 0.21 C +ATOM 196 O ARG A 9 3.836 -2.859 -1.187 1.00 0.26 O +ATOM 197 CB ARG A 9 0.711 -3.878 -2.007 1.00 0.33 C +ATOM 198 CG ARG A 9 -0.107 -5.131 -1.771 1.00 1.21 C +ATOM 199 CD ARG A 9 -0.878 -5.498 -3.031 1.00 1.46 C +ATOM 200 NE ARG A 9 -1.415 -6.857 -2.991 1.00 2.08 N +ATOM 201 CZ ARG A 9 -1.818 -7.523 -4.072 1.00 2.69 C +ATOM 202 NH1 ARG A 9 -1.816 -6.936 -5.262 1.00 2.94 N +ATOM 203 NH2 ARG A 9 -2.224 -8.779 -3.967 1.00 3.48 N +ATOM 204 H ARG A 9 -0.280 -2.543 -0.083 1.00 0.22 H +ATOM 205 HA ARG A 9 1.931 -4.251 -0.288 1.00 0.30 H +ATOM 206 HB2 ARG A 9 0.033 -3.092 -2.289 1.00 0.74 H +ATOM 207 HB3 ARG A 9 1.386 -4.067 -2.829 1.00 0.93 H +ATOM 208 HG2 ARG A 9 0.555 -5.943 -1.512 1.00 1.80 H +ATOM 209 HG3 ARG A 9 -0.806 -4.954 -0.967 1.00 1.91 H +ATOM 210 HD2 ARG A 9 -1.695 -4.803 -3.150 1.00 1.70 H +ATOM 211 HD3 ARG A 9 -0.212 -5.413 -3.876 1.00 1.90 H +ATOM 212 HE ARG A 9 -1.446 -7.308 -2.110 1.00 2.43 H +ATOM 213 HH11 ARG A 9 -1.516 -5.979 -5.361 1.00 2.79 H +ATOM 214 HH12 ARG A 9 -2.107 -7.456 -6.081 1.00 3.57 H +ATOM 215 HH21 ARG A 9 -2.230 -9.236 -3.073 1.00 3.76 H +ATOM 216 HH22 ARG A 9 -2.527 -9.279 -4.785 1.00 3.99 H +ATOM 217 N TRP A 10 2.282 -1.352 -1.820 1.00 0.18 N +ATOM 218 CA TRP A 10 3.237 -0.365 -2.301 1.00 0.18 C +ATOM 219 C TRP A 10 4.218 0.031 -1.205 1.00 0.15 C +ATOM 220 O TRP A 10 5.432 0.069 -1.431 1.00 0.15 O +ATOM 221 CB TRP A 10 2.483 0.870 -2.813 1.00 0.24 C +ATOM 222 CG TRP A 10 3.249 2.151 -2.673 1.00 0.27 C +ATOM 223 CD1 TRP A 10 3.111 3.074 -1.678 1.00 0.32 C +ATOM 224 CD2 TRP A 10 4.269 2.650 -3.543 1.00 0.33 C +ATOM 225 NE1 TRP A 10 3.986 4.109 -1.869 1.00 0.39 N +ATOM 226 CE2 TRP A 10 4.706 3.876 -3.010 1.00 0.39 C +ATOM 227 CE3 TRP A 10 4.852 2.181 -4.715 1.00 0.39 C +ATOM 228 CZ2 TRP A 10 5.703 4.636 -3.608 1.00 0.48 C +ATOM 229 CZ3 TRP A 10 5.841 2.936 -5.313 1.00 0.49 C +ATOM 230 CH2 TRP A 10 6.258 4.152 -4.758 1.00 0.53 C +ATOM 231 H TRP A 10 1.320 -1.149 -1.881 1.00 0.20 H +ATOM 232 HA TRP A 10 3.787 -0.803 -3.118 1.00 0.19 H +ATOM 233 HB2 TRP A 10 2.256 0.733 -3.860 1.00 0.29 H +ATOM 234 HB3 TRP A 10 1.560 0.971 -2.260 1.00 0.27 H +ATOM 235 HD1 TRP A 10 2.418 2.982 -0.857 1.00 0.36 H +ATOM 236 HE1 TRP A 10 4.075 4.892 -1.287 1.00 0.45 H +ATOM 237 HE3 TRP A 10 4.545 1.246 -5.151 1.00 0.39 H +ATOM 238 HZ2 TRP A 10 6.039 5.572 -3.186 1.00 0.54 H +ATOM 239 HZ3 TRP A 10 6.303 2.588 -6.223 1.00 0.57 H +ATOM 240 HH2 TRP A 10 7.031 4.709 -5.260 1.00 0.62 H +ATOM 241 N TRP A 11 3.682 0.316 -0.025 1.00 0.16 N +ATOM 242 CA TRP A 11 4.484 0.751 1.107 1.00 0.17 C +ATOM 243 C TRP A 11 5.551 -0.285 1.429 1.00 0.14 C +ATOM 244 O TRP A 11 6.747 0.022 1.423 1.00 0.18 O +ATOM 245 CB TRP A 11 3.576 0.968 2.323 1.00 0.23 C +ATOM 246 CG TRP A 11 4.078 1.996 3.288 1.00 0.36 C +ATOM 247 CD1 TRP A 11 3.483 3.185 3.602 1.00 0.48 C +ATOM 248 CD2 TRP A 11 5.278 1.931 4.066 1.00 0.43 C +ATOM 249 NE1 TRP A 11 4.248 3.864 4.524 1.00 0.61 N +ATOM 250 CE2 TRP A 11 5.353 3.109 4.829 1.00 0.58 C +ATOM 251 CE3 TRP A 11 6.292 0.987 4.189 1.00 0.44 C +ATOM 252 CZ2 TRP A 11 6.409 3.362 5.703 1.00 0.71 C +ATOM 253 CZ3 TRP A 11 7.339 1.235 5.053 1.00 0.57 C +ATOM 254 CH2 TRP A 11 7.391 2.411 5.801 1.00 0.69 C +ATOM 255 H TRP A 11 2.708 0.229 0.088 1.00 0.19 H +ATOM 256 HA TRP A 11 4.967 1.679 0.854 1.00 0.20 H +ATOM 257 HB2 TRP A 11 2.599 1.280 1.984 1.00 0.28 H +ATOM 258 HB3 TRP A 11 3.481 0.032 2.855 1.00 0.24 H +ATOM 259 HD1 TRP A 11 2.552 3.531 3.174 1.00 0.51 H +ATOM 260 HE1 TRP A 11 4.032 4.741 4.907 1.00 0.72 H +ATOM 261 HE3 TRP A 11 6.268 0.074 3.612 1.00 0.37 H +ATOM 262 HZ2 TRP A 11 6.462 4.265 6.287 1.00 0.83 H +ATOM 263 HZ3 TRP A 11 8.134 0.512 5.160 1.00 0.61 H +ATOM 264 HH2 TRP A 11 8.233 2.563 6.458 1.00 0.80 H +ATOM 265 N ARG A 12 5.106 -1.512 1.680 1.00 0.16 N +ATOM 266 CA ARG A 12 5.989 -2.595 2.092 1.00 0.22 C +ATOM 267 C ARG A 12 7.020 -2.912 1.004 1.00 0.21 C +ATOM 268 O ARG A 12 8.138 -3.340 1.291 1.00 0.27 O +ATOM 269 CB ARG A 12 5.150 -3.835 2.415 1.00 0.33 C +ATOM 270 CG ARG A 12 5.887 -4.902 3.207 1.00 1.49 C +ATOM 271 CD ARG A 12 6.456 -4.344 4.502 1.00 1.87 C +ATOM 272 NE ARG A 12 5.432 -3.709 5.336 1.00 2.29 N +ATOM 273 CZ ARG A 12 5.673 -2.688 6.153 1.00 2.74 C +ATOM 274 NH1 ARG A 12 6.867 -2.119 6.173 1.00 3.00 N +ATOM 275 NH2 ARG A 12 4.708 -2.206 6.925 1.00 3.27 N +ATOM 276 H ARG A 12 4.144 -1.699 1.583 1.00 0.19 H +ATOM 277 HA ARG A 12 6.508 -2.283 2.984 1.00 0.27 H +ATOM 278 HB2 ARG A 12 4.289 -3.529 2.988 1.00 0.95 H +ATOM 279 HB3 ARG A 12 4.813 -4.278 1.487 1.00 0.86 H +ATOM 280 HG2 ARG A 12 5.198 -5.698 3.442 1.00 2.00 H +ATOM 281 HG3 ARG A 12 6.696 -5.290 2.606 1.00 2.03 H +ATOM 282 HD2 ARG A 12 6.903 -5.154 5.060 1.00 2.25 H +ATOM 283 HD3 ARG A 12 7.215 -3.613 4.261 1.00 1.95 H +ATOM 284 HE ARG A 12 4.517 -4.080 5.297 1.00 2.50 H +ATOM 285 HH11 ARG A 12 7.602 -2.452 5.562 1.00 2.91 H +ATOM 286 HH12 ARG A 12 7.053 -1.355 6.795 1.00 3.51 H +ATOM 287 HH21 ARG A 12 3.787 -2.608 6.895 1.00 3.44 H +ATOM 288 HH22 ARG A 12 4.897 -1.436 7.544 1.00 3.66 H +ATOM 289 N ARG A 13 6.627 -2.724 -0.247 1.00 0.18 N +ATOM 290 CA ARG A 13 7.524 -2.946 -1.375 1.00 0.22 C +ATOM 291 C ARG A 13 8.579 -1.852 -1.498 1.00 0.21 C +ATOM 292 O ARG A 13 9.779 -2.120 -1.400 1.00 0.25 O +ATOM 293 CB ARG A 13 6.737 -3.037 -2.685 1.00 0.28 C +ATOM 294 CG ARG A 13 6.249 -4.435 -3.025 1.00 0.93 C +ATOM 295 CD ARG A 13 7.415 -5.401 -3.194 1.00 1.38 C +ATOM 296 NE ARG A 13 8.414 -4.893 -4.138 1.00 1.86 N +ATOM 297 CZ ARG A 13 9.704 -5.232 -4.113 1.00 2.76 C +ATOM 298 NH1 ARG A 13 10.144 -6.115 -3.229 1.00 3.47 N +ATOM 299 NH2 ARG A 13 10.554 -4.702 -4.989 1.00 3.35 N +ATOM 300 H ARG A 13 5.707 -2.429 -0.419 1.00 0.17 H +ATOM 301 HA ARG A 13 8.028 -3.884 -1.216 1.00 0.28 H +ATOM 302 HB2 ARG A 13 5.880 -2.387 -2.624 1.00 0.66 H +ATOM 303 HB3 ARG A 13 7.376 -2.702 -3.485 1.00 0.82 H +ATOM 304 HG2 ARG A 13 5.612 -4.789 -2.229 1.00 1.57 H +ATOM 305 HG3 ARG A 13 5.688 -4.397 -3.949 1.00 1.64 H +ATOM 306 HD2 ARG A 13 7.885 -5.552 -2.233 1.00 2.01 H +ATOM 307 HD3 ARG A 13 7.036 -6.345 -3.559 1.00 1.74 H +ATOM 308 HE ARG A 13 8.104 -4.255 -4.819 1.00 1.99 H +ATOM 309 HH11 ARG A 13 9.505 -6.541 -2.572 1.00 3.38 H +ATOM 310 HH12 ARG A 13 11.120 -6.357 -3.197 1.00 4.31 H +ATOM 311 HH21 ARG A 13 10.232 -4.043 -5.676 1.00 3.32 H +ATOM 312 HH22 ARG A 13 11.527 -4.953 -4.963 1.00 4.06 H +ATOM 313 N TRP A 14 8.130 -0.630 -1.743 1.00 0.20 N +ATOM 314 CA TRP A 14 9.034 0.456 -2.087 1.00 0.24 C +ATOM 315 C TRP A 14 9.805 0.986 -0.879 1.00 0.21 C +ATOM 316 O TRP A 14 11.036 1.020 -0.889 1.00 0.27 O +ATOM 317 CB TRP A 14 8.267 1.591 -2.760 1.00 0.31 C +ATOM 318 CG TRP A 14 9.160 2.550 -3.493 1.00 0.42 C +ATOM 319 CD1 TRP A 14 9.546 2.468 -4.801 1.00 0.54 C +ATOM 320 CD2 TRP A 14 9.776 3.735 -2.967 1.00 0.48 C +ATOM 321 NE1 TRP A 14 10.374 3.517 -5.115 1.00 0.64 N +ATOM 322 CE2 TRP A 14 10.523 4.312 -4.010 1.00 0.60 C +ATOM 323 CE3 TRP A 14 9.768 4.364 -1.718 1.00 0.49 C +ATOM 324 CZ2 TRP A 14 11.252 5.484 -3.842 1.00 0.70 C +ATOM 325 CZ3 TRP A 14 10.491 5.529 -1.555 1.00 0.62 C +ATOM 326 CH2 TRP A 14 11.222 6.077 -2.611 1.00 0.71 C +ATOM 327 H TRP A 14 7.165 -0.450 -1.679 1.00 0.19 H +ATOM 328 HA TRP A 14 9.748 0.067 -2.792 1.00 0.30 H +ATOM 329 HB2 TRP A 14 7.567 1.174 -3.471 1.00 0.37 H +ATOM 330 HB3 TRP A 14 7.722 2.147 -2.010 1.00 0.26 H +ATOM 331 HD1 TRP A 14 9.248 1.679 -5.476 1.00 0.59 H +ATOM 332 HE1 TRP A 14 10.787 3.674 -5.992 1.00 0.74 H +ATOM 333 HE3 TRP A 14 9.208 3.953 -0.885 1.00 0.44 H +ATOM 334 HZ2 TRP A 14 11.823 5.921 -4.645 1.00 0.80 H +ATOM 335 HZ3 TRP A 14 10.493 6.032 -0.602 1.00 0.67 H +ATOM 336 HH2 TRP A 14 11.770 6.989 -2.436 1.00 0.80 H +ATOM 337 N ARG A 15 9.081 1.413 0.150 1.00 0.20 N +ATOM 338 CA ARG A 15 9.699 2.114 1.270 1.00 0.22 C +ATOM 339 C ARG A 15 10.512 1.155 2.136 1.00 0.26 C +ATOM 340 O ARG A 15 11.738 1.272 2.198 1.00 0.44 O +ATOM 341 CB ARG A 15 8.637 2.836 2.105 1.00 0.41 C +ATOM 342 CG ARG A 15 8.130 4.129 1.479 1.00 0.57 C +ATOM 343 CD ARG A 15 7.175 3.873 0.321 1.00 0.40 C +ATOM 344 NE ARG A 15 6.826 5.109 -0.383 1.00 0.46 N +ATOM 345 CZ ARG A 15 5.970 6.019 0.083 1.00 0.82 C +ATOM 346 NH1 ARG A 15 5.319 5.810 1.222 1.00 1.35 N +ATOM 347 NH2 ARG A 15 5.754 7.133 -0.602 1.00 0.88 N +ATOM 348 H ARG A 15 8.125 1.220 0.173 1.00 0.25 H +ATOM 349 HA ARG A 15 10.368 2.850 0.857 1.00 0.28 H +ATOM 350 HB2 ARG A 15 7.792 2.175 2.230 1.00 0.94 H +ATOM 351 HB3 ARG A 15 9.051 3.067 3.074 1.00 1.01 H +ATOM 352 HG2 ARG A 15 7.612 4.701 2.232 1.00 1.12 H +ATOM 353 HG3 ARG A 15 8.975 4.694 1.119 1.00 1.13 H +ATOM 354 HD2 ARG A 15 7.646 3.193 -0.373 1.00 0.45 H +ATOM 355 HD3 ARG A 15 6.274 3.425 0.709 1.00 0.45 H +ATOM 356 HE ARG A 15 7.266 5.276 -1.253 1.00 0.63 H +ATOM 357 HH11 ARG A 15 5.464 4.967 1.737 1.00 1.40 H +ATOM 358 HH12 ARG A 15 4.676 6.510 1.577 1.00 1.76 H +ATOM 359 HH21 ARG A 15 6.236 7.290 -1.477 1.00 0.77 H +ATOM 360 HH22 ARG A 15 5.115 7.825 -0.254 1.00 1.22 H +ATOM 361 N ARG A 16 9.812 0.212 2.780 1.00 0.40 N +ATOM 362 CA ARG A 16 10.426 -0.903 3.499 1.00 0.55 C +ATOM 363 C ARG A 16 9.445 -1.514 4.487 1.00 1.46 C +ATOM 364 O ARG A 16 8.808 -2.523 4.143 1.00 2.20 O +ATOM 365 CB ARG A 16 11.692 -0.520 4.256 1.00 1.14 C +ATOM 366 CG ARG A 16 12.419 -1.746 4.749 1.00 2.07 C +ATOM 367 CD ARG A 16 12.742 -2.670 3.586 1.00 2.76 C +ATOM 368 NE ARG A 16 13.005 -4.042 4.015 1.00 3.02 N +ATOM 369 CZ ARG A 16 12.078 -5.008 4.019 1.00 3.81 C +ATOM 370 NH1 ARG A 16 10.808 -4.734 3.721 1.00 4.43 N +ATOM 371 NH2 ARG A 16 12.421 -6.246 4.337 1.00 4.37 N +ATOM 372 OXT ARG A 16 9.332 -0.991 5.612 1.00 2.24 O +ATOM 373 H ARG A 16 8.841 0.264 2.774 1.00 0.55 H +ATOM 374 HA ARG A 16 10.674 -1.654 2.769 1.00 1.33 H +ATOM 375 HB2 ARG A 16 12.348 0.034 3.599 1.00 1.66 H +ATOM 376 HB3 ARG A 16 11.432 0.090 5.106 1.00 1.64 H +ATOM 377 HG2 ARG A 16 13.333 -1.449 5.235 1.00 2.52 H +ATOM 378 HG3 ARG A 16 11.780 -2.265 5.443 1.00 2.56 H +ATOM 379 HD2 ARG A 16 11.902 -2.674 2.909 1.00 3.30 H +ATOM 380 HD3 ARG A 16 13.614 -2.287 3.075 1.00 3.15 H +ATOM 381 HE ARG A 16 13.924 -4.265 4.282 1.00 2.98 H +ATOM 382 HH11 ARG A 16 10.526 -3.796 3.492 1.00 4.37 H +ATOM 383 HH12 ARG A 16 10.116 -5.470 3.723 1.00 5.17 H +ATOM 384 HH21 ARG A 16 13.377 -6.464 4.575 1.00 4.32 H +ATOM 385 HH22 ARG A 16 11.730 -6.979 4.337 1.00 5.07 H +TER 386 ARG A 16 +ENDMDL +MODEL 2 +ATOM 1 N ARG A 1 -12.164 1.476 2.607 1.00 0.94 N +ATOM 2 CA ARG A 1 -11.006 1.954 1.865 1.00 0.72 C +ATOM 3 C ARG A 1 -10.285 0.779 1.203 1.00 0.60 C +ATOM 4 O ARG A 1 -9.259 0.311 1.694 1.00 0.64 O +ATOM 5 CB ARG A 1 -10.041 2.699 2.796 1.00 1.24 C +ATOM 6 CG ARG A 1 -10.657 3.891 3.511 1.00 1.81 C +ATOM 7 CD ARG A 1 -9.698 4.466 4.544 1.00 2.42 C +ATOM 8 NE ARG A 1 -10.254 5.630 5.232 1.00 3.29 N +ATOM 9 CZ ARG A 1 -9.541 6.452 5.998 1.00 4.10 C +ATOM 10 NH1 ARG A 1 -8.260 6.216 6.228 1.00 4.22 N +ATOM 11 NH2 ARG A 1 -10.121 7.500 6.560 1.00 5.01 N +ATOM 12 H ARG A 1 -12.059 1.256 3.560 1.00 1.36 H +ATOM 13 HA ARG A 1 -11.354 2.632 1.098 1.00 0.90 H +ATOM 14 HB2 ARG A 1 -9.684 2.006 3.543 1.00 1.52 H +ATOM 15 HB3 ARG A 1 -9.200 3.051 2.218 1.00 1.64 H +ATOM 16 HG2 ARG A 1 -10.894 4.655 2.786 1.00 2.17 H +ATOM 17 HG3 ARG A 1 -11.560 3.568 4.009 1.00 2.13 H +ATOM 18 HD2 ARG A 1 -9.482 3.703 5.277 1.00 2.35 H +ATOM 19 HD3 ARG A 1 -8.781 4.755 4.047 1.00 2.78 H +ATOM 20 HE ARG A 1 -11.211 5.811 5.108 1.00 3.48 H +ATOM 21 HH11 ARG A 1 -7.813 5.403 5.834 1.00 3.76 H +ATOM 22 HH12 ARG A 1 -7.724 6.853 6.793 1.00 4.94 H +ATOM 23 HH21 ARG A 1 -11.101 7.678 6.409 1.00 5.16 H +ATOM 24 HH22 ARG A 1 -9.589 8.122 7.143 1.00 5.67 H +ATOM 25 N ARG A 2 -10.844 0.290 0.099 1.00 0.54 N +ATOM 26 CA ARG A 2 -10.276 -0.864 -0.600 1.00 0.51 C +ATOM 27 C ARG A 2 -8.915 -0.552 -1.214 1.00 0.39 C +ATOM 28 O ARG A 2 -8.076 -1.436 -1.350 1.00 0.41 O +ATOM 29 CB ARG A 2 -11.252 -1.430 -1.647 1.00 0.59 C +ATOM 30 CG ARG A 2 -11.995 -0.396 -2.482 1.00 1.27 C +ATOM 31 CD ARG A 2 -11.096 0.304 -3.486 1.00 2.13 C +ATOM 32 NE ARG A 2 -11.875 1.070 -4.457 1.00 2.80 N +ATOM 33 CZ ARG A 2 -11.447 2.171 -5.069 1.00 3.73 C +ATOM 34 NH1 ARG A 2 -10.225 2.632 -4.835 1.00 4.17 N +ATOM 35 NH2 ARG A 2 -12.242 2.799 -5.928 1.00 4.44 N +ATOM 36 H ARG A 2 -11.666 0.703 -0.243 1.00 0.59 H +ATOM 37 HA ARG A 2 -10.122 -1.624 0.149 1.00 0.60 H +ATOM 38 HB2 ARG A 2 -10.698 -2.060 -2.322 1.00 0.87 H +ATOM 39 HB3 ARG A 2 -11.987 -2.034 -1.137 1.00 1.05 H +ATOM 40 HG2 ARG A 2 -12.787 -0.894 -3.022 1.00 1.80 H +ATOM 41 HG3 ARG A 2 -12.421 0.342 -1.820 1.00 1.44 H +ATOM 42 HD2 ARG A 2 -10.439 0.977 -2.951 1.00 2.58 H +ATOM 43 HD3 ARG A 2 -10.508 -0.436 -4.008 1.00 2.36 H +ATOM 44 HE ARG A 2 -12.789 0.736 -4.667 1.00 2.78 H +ATOM 45 HH11 ARG A 2 -9.621 2.155 -4.202 1.00 3.85 H +ATOM 46 HH12 ARG A 2 -9.900 3.469 -5.295 1.00 4.97 H +ATOM 47 HH21 ARG A 2 -13.162 2.445 -6.112 1.00 4.37 H +ATOM 48 HH22 ARG A 2 -11.934 3.637 -6.388 1.00 5.17 H +ATOM 49 N TRP A 3 -8.701 0.705 -1.577 1.00 0.34 N +ATOM 50 CA TRP A 3 -7.432 1.131 -2.161 1.00 0.29 C +ATOM 51 C TRP A 3 -6.274 0.896 -1.191 1.00 0.22 C +ATOM 52 O TRP A 3 -5.140 0.667 -1.608 1.00 0.20 O +ATOM 53 CB TRP A 3 -7.490 2.600 -2.595 1.00 0.42 C +ATOM 54 CG TRP A 3 -8.076 3.522 -1.569 1.00 0.53 C +ATOM 55 CD1 TRP A 3 -9.400 3.790 -1.372 1.00 0.60 C +ATOM 56 CD2 TRP A 3 -7.358 4.313 -0.613 1.00 0.65 C +ATOM 57 NE1 TRP A 3 -9.553 4.680 -0.344 1.00 0.75 N +ATOM 58 CE2 TRP A 3 -8.316 5.020 0.137 1.00 0.79 C +ATOM 59 CE3 TRP A 3 -6.001 4.484 -0.314 1.00 0.67 C +ATOM 60 CZ2 TRP A 3 -7.960 5.890 1.165 1.00 0.95 C +ATOM 61 CZ3 TRP A 3 -5.650 5.352 0.707 1.00 0.83 C +ATOM 62 CH2 TRP A 3 -6.626 6.042 1.435 1.00 0.96 C +ATOM 63 H TRP A 3 -9.406 1.364 -1.436 1.00 0.39 H +ATOM 64 HA TRP A 3 -7.267 0.522 -3.038 1.00 0.31 H +ATOM 65 HB2 TRP A 3 -6.487 2.943 -2.809 1.00 0.44 H +ATOM 66 HB3 TRP A 3 -8.087 2.677 -3.492 1.00 0.48 H +ATOM 67 HD1 TRP A 3 -10.202 3.346 -1.944 1.00 0.57 H +ATOM 68 HE1 TRP A 3 -10.417 5.026 -0.009 1.00 0.84 H +ATOM 69 HE3 TRP A 3 -5.233 3.959 -0.868 1.00 0.59 H +ATOM 70 HZ2 TRP A 3 -8.700 6.429 1.739 1.00 1.06 H +ATOM 71 HZ3 TRP A 3 -4.607 5.501 0.951 1.00 0.86 H +ATOM 72 HH2 TRP A 3 -6.307 6.709 2.224 1.00 1.10 H +ATOM 73 N ARG A 4 -6.573 0.951 0.107 1.00 0.25 N +ATOM 74 CA ARG A 4 -5.576 0.705 1.146 1.00 0.26 C +ATOM 75 C ARG A 4 -4.928 -0.675 0.996 1.00 0.20 C +ATOM 76 O ARG A 4 -3.783 -0.880 1.402 1.00 0.22 O +ATOM 77 CB ARG A 4 -6.197 0.864 2.532 1.00 0.39 C +ATOM 78 CG ARG A 4 -6.527 2.311 2.878 1.00 0.93 C +ATOM 79 CD ARG A 4 -5.276 3.113 3.229 1.00 0.78 C +ATOM 80 NE ARG A 4 -4.769 2.780 4.558 1.00 0.93 N +ATOM 81 CZ ARG A 4 -4.031 3.602 5.310 1.00 1.11 C +ATOM 82 NH1 ARG A 4 -3.652 4.788 4.843 1.00 1.09 N +ATOM 83 NH2 ARG A 4 -3.669 3.234 6.530 1.00 1.91 N +ATOM 84 H ARG A 4 -7.495 1.153 0.372 1.00 0.33 H +ATOM 85 HA ARG A 4 -4.806 1.447 1.027 1.00 0.29 H +ATOM 86 HB2 ARG A 4 -7.111 0.287 2.574 1.00 0.67 H +ATOM 87 HB3 ARG A 4 -5.506 0.487 3.269 1.00 0.82 H +ATOM 88 HG2 ARG A 4 -7.008 2.768 2.028 1.00 1.41 H +ATOM 89 HG3 ARG A 4 -7.201 2.322 3.724 1.00 1.45 H +ATOM 90 HD2 ARG A 4 -4.507 2.902 2.498 1.00 1.29 H +ATOM 91 HD3 ARG A 4 -5.516 4.165 3.200 1.00 1.06 H +ATOM 92 HE ARG A 4 -5.008 1.888 4.924 1.00 1.46 H +ATOM 93 HH11 ARG A 4 -3.919 5.080 3.924 1.00 1.34 H +ATOM 94 HH12 ARG A 4 -3.093 5.400 5.416 1.00 1.35 H +ATOM 95 HH21 ARG A 4 -3.950 2.337 6.896 1.00 2.46 H +ATOM 96 HH22 ARG A 4 -3.117 3.851 7.106 1.00 2.10 H +ATOM 97 N ARG A 5 -5.674 -1.618 0.436 1.00 0.22 N +ATOM 98 CA ARG A 5 -5.147 -2.950 0.157 1.00 0.29 C +ATOM 99 C ARG A 5 -3.876 -2.856 -0.690 1.00 0.25 C +ATOM 100 O ARG A 5 -2.830 -3.409 -0.333 1.00 0.32 O +ATOM 101 CB ARG A 5 -6.197 -3.799 -0.575 1.00 0.37 C +ATOM 102 CG ARG A 5 -5.694 -5.170 -1.002 1.00 0.90 C +ATOM 103 CD ARG A 5 -6.691 -5.892 -1.898 1.00 0.89 C +ATOM 104 NE ARG A 5 -7.936 -6.231 -1.208 1.00 1.49 N +ATOM 105 CZ ARG A 5 -8.974 -6.843 -1.790 1.00 1.77 C +ATOM 106 NH1 ARG A 5 -8.943 -7.149 -3.086 1.00 1.45 N +ATOM 107 NH2 ARG A 5 -10.042 -7.139 -1.068 1.00 2.70 N +ATOM 108 H ARG A 5 -6.604 -1.409 0.193 1.00 0.24 H +ATOM 109 HA ARG A 5 -4.908 -3.419 1.100 1.00 0.37 H +ATOM 110 HB2 ARG A 5 -7.044 -3.939 0.078 1.00 0.92 H +ATOM 111 HB3 ARG A 5 -6.519 -3.265 -1.459 1.00 0.72 H +ATOM 112 HG2 ARG A 5 -4.769 -5.047 -1.542 1.00 1.29 H +ATOM 113 HG3 ARG A 5 -5.517 -5.768 -0.119 1.00 1.42 H +ATOM 114 HD2 ARG A 5 -6.923 -5.254 -2.735 1.00 1.52 H +ATOM 115 HD3 ARG A 5 -6.233 -6.802 -2.258 1.00 0.93 H +ATOM 116 HE ARG A 5 -7.998 -6.001 -0.254 1.00 2.03 H +ATOM 117 HH11 ARG A 5 -8.137 -6.922 -3.642 1.00 1.37 H +ATOM 118 HH12 ARG A 5 -9.729 -7.606 -3.516 1.00 1.73 H +ATOM 119 HH21 ARG A 5 -10.065 -6.906 -0.089 1.00 3.26 H +ATOM 120 HH22 ARG A 5 -10.834 -7.602 -1.491 1.00 2.93 H +ATOM 121 N TRP A 6 -3.975 -2.153 -1.808 1.00 0.21 N +ATOM 122 CA TRP A 6 -2.845 -1.972 -2.710 1.00 0.27 C +ATOM 123 C TRP A 6 -1.838 -1.000 -2.105 1.00 0.22 C +ATOM 124 O TRP A 6 -0.635 -1.104 -2.342 1.00 0.26 O +ATOM 125 CB TRP A 6 -3.335 -1.459 -4.065 1.00 0.34 C +ATOM 126 CG TRP A 6 -4.547 -2.186 -4.565 1.00 0.35 C +ATOM 127 CD1 TRP A 6 -4.694 -3.534 -4.731 1.00 0.43 C +ATOM 128 CD2 TRP A 6 -5.789 -1.595 -4.966 1.00 0.34 C +ATOM 129 NE1 TRP A 6 -5.950 -3.816 -5.202 1.00 0.49 N +ATOM 130 CE2 TRP A 6 -6.641 -2.642 -5.362 1.00 0.43 C +ATOM 131 CE3 TRP A 6 -6.261 -0.282 -5.031 1.00 0.32 C +ATOM 132 CZ2 TRP A 6 -7.940 -2.417 -5.811 1.00 0.48 C +ATOM 133 CZ3 TRP A 6 -7.550 -0.057 -5.479 1.00 0.37 C +ATOM 134 CH2 TRP A 6 -8.376 -1.121 -5.863 1.00 0.44 C +ATOM 135 H TRP A 6 -4.833 -1.733 -2.031 1.00 0.19 H +ATOM 136 HA TRP A 6 -2.366 -2.932 -2.846 1.00 0.34 H +ATOM 137 HB2 TRP A 6 -3.586 -0.411 -3.978 1.00 0.34 H +ATOM 138 HB3 TRP A 6 -2.548 -1.577 -4.794 1.00 0.47 H +ATOM 139 HD1 TRP A 6 -3.930 -4.263 -4.512 1.00 0.48 H +ATOM 140 HE1 TRP A 6 -6.297 -4.718 -5.396 1.00 0.58 H +ATOM 141 HE3 TRP A 6 -5.637 0.553 -4.735 1.00 0.32 H +ATOM 142 HZ2 TRP A 6 -8.589 -3.228 -6.114 1.00 0.57 H +ATOM 143 HZ3 TRP A 6 -7.935 0.953 -5.532 1.00 0.39 H +ATOM 144 HH2 TRP A 6 -9.375 -0.900 -6.206 1.00 0.50 H +ATOM 145 N TRP A 7 -2.358 -0.056 -1.327 1.00 0.17 N +ATOM 146 CA TRP A 7 -1.549 0.925 -0.605 1.00 0.18 C +ATOM 147 C TRP A 7 -0.439 0.239 0.200 1.00 0.16 C +ATOM 148 O TRP A 7 0.727 0.632 0.130 1.00 0.19 O +ATOM 149 CB TRP A 7 -2.475 1.727 0.316 1.00 0.20 C +ATOM 150 CG TRP A 7 -1.819 2.818 1.105 1.00 0.34 C +ATOM 151 CD1 TRP A 7 -1.219 2.700 2.324 1.00 0.44 C +ATOM 152 CD2 TRP A 7 -1.737 4.202 0.745 1.00 0.51 C +ATOM 153 NE1 TRP A 7 -0.772 3.927 2.747 1.00 0.62 N +ATOM 154 CE2 TRP A 7 -1.072 4.864 1.791 1.00 0.65 C +ATOM 155 CE3 TRP A 7 -2.159 4.942 -0.366 1.00 0.62 C +ATOM 156 CZ2 TRP A 7 -0.825 6.232 1.766 1.00 0.85 C +ATOM 157 CZ3 TRP A 7 -1.909 6.301 -0.391 1.00 0.81 C +ATOM 158 CH2 TRP A 7 -1.248 6.932 0.669 1.00 0.91 C +ATOM 159 H TRP A 7 -3.335 -0.006 -1.245 1.00 0.17 H +ATOM 160 HA TRP A 7 -1.102 1.591 -1.326 1.00 0.25 H +ATOM 161 HB2 TRP A 7 -3.245 2.186 -0.286 1.00 0.28 H +ATOM 162 HB3 TRP A 7 -2.945 1.047 1.014 1.00 0.20 H +ATOM 163 HD1 TRP A 7 -1.124 1.771 2.870 1.00 0.45 H +ATOM 164 HE1 TRP A 7 -0.308 4.103 3.598 1.00 0.74 H +ATOM 165 HE3 TRP A 7 -2.669 4.470 -1.194 1.00 0.59 H +ATOM 166 HZ2 TRP A 7 -0.318 6.732 2.572 1.00 0.97 H +ATOM 167 HZ3 TRP A 7 -2.225 6.889 -1.237 1.00 0.92 H +ATOM 168 HH2 TRP A 7 -1.074 7.995 0.606 1.00 1.07 H +ATOM 169 N ARG A 8 -0.811 -0.799 0.945 1.00 0.16 N +ATOM 170 CA ARG A 8 0.146 -1.553 1.757 1.00 0.22 C +ATOM 171 C ARG A 8 1.194 -2.229 0.878 1.00 0.20 C +ATOM 172 O ARG A 8 2.365 -2.335 1.250 1.00 0.23 O +ATOM 173 CB ARG A 8 -0.566 -2.630 2.574 1.00 0.36 C +ATOM 174 CG ARG A 8 -1.721 -2.117 3.411 1.00 0.93 C +ATOM 175 CD ARG A 8 -2.384 -3.251 4.171 1.00 1.11 C +ATOM 176 NE ARG A 8 -2.740 -4.367 3.289 1.00 1.71 N +ATOM 177 CZ ARG A 8 -3.698 -5.256 3.550 1.00 2.38 C +ATOM 178 NH1 ARG A 8 -4.425 -5.157 4.656 1.00 2.43 N +ATOM 179 NH2 ARG A 8 -3.915 -6.257 2.707 1.00 3.45 N +ATOM 180 H ARG A 8 -1.757 -1.059 0.955 1.00 0.16 H +ATOM 181 HA ARG A 8 0.637 -0.863 2.425 1.00 0.28 H +ATOM 182 HB2 ARG A 8 -0.950 -3.380 1.899 1.00 1.17 H +ATOM 183 HB3 ARG A 8 0.150 -3.091 3.238 1.00 1.04 H +ATOM 184 HG2 ARG A 8 -1.347 -1.392 4.118 1.00 1.48 H +ATOM 185 HG3 ARG A 8 -2.449 -1.652 2.762 1.00 1.64 H +ATOM 186 HD2 ARG A 8 -1.697 -3.607 4.926 1.00 1.70 H +ATOM 187 HD3 ARG A 8 -3.277 -2.875 4.646 1.00 1.56 H +ATOM 188 HE ARG A 8 -2.220 -4.471 2.459 1.00 2.17 H +ATOM 189 HH11 ARG A 8 -4.256 -4.415 5.306 1.00 2.23 H +ATOM 190 HH12 ARG A 8 -5.150 -5.834 4.846 1.00 3.07 H +ATOM 191 HH21 ARG A 8 -3.355 -6.345 1.870 1.00 3.87 H +ATOM 192 HH22 ARG A 8 -4.625 -6.941 2.903 1.00 4.01 H +ATOM 193 N ARG A 9 0.757 -2.685 -0.289 1.00 0.21 N +ATOM 194 CA ARG A 9 1.618 -3.422 -1.207 1.00 0.25 C +ATOM 195 C ARG A 9 2.722 -2.518 -1.738 1.00 0.21 C +ATOM 196 O ARG A 9 3.858 -2.946 -1.919 1.00 0.26 O +ATOM 197 CB ARG A 9 0.776 -3.991 -2.349 1.00 0.33 C +ATOM 198 CG ARG A 9 1.510 -4.974 -3.246 1.00 1.21 C +ATOM 199 CD ARG A 9 0.550 -5.623 -4.230 1.00 1.46 C +ATOM 200 NE ARG A 9 1.194 -6.622 -5.083 1.00 2.08 N +ATOM 201 CZ ARG A 9 0.799 -7.893 -5.156 1.00 2.69 C +ATOM 202 NH1 ARG A 9 -0.161 -8.333 -4.352 1.00 2.94 N +ATOM 203 NH2 ARG A 9 1.375 -8.728 -6.015 1.00 3.48 N +ATOM 204 H ARG A 9 -0.172 -2.516 -0.545 1.00 0.22 H +ATOM 205 HA ARG A 9 2.070 -4.235 -0.660 1.00 0.30 H +ATOM 206 HB2 ARG A 9 -0.081 -4.499 -1.929 1.00 0.74 H +ATOM 207 HB3 ARG A 9 0.429 -3.171 -2.961 1.00 0.93 H +ATOM 208 HG2 ARG A 9 2.274 -4.446 -3.795 1.00 1.80 H +ATOM 209 HG3 ARG A 9 1.963 -5.741 -2.633 1.00 1.91 H +ATOM 210 HD2 ARG A 9 -0.244 -6.100 -3.674 1.00 1.70 H +ATOM 211 HD3 ARG A 9 0.130 -4.851 -4.857 1.00 1.90 H +ATOM 212 HE ARG A 9 1.935 -6.321 -5.653 1.00 2.43 H +ATOM 213 HH11 ARG A 9 -0.583 -7.715 -3.689 1.00 2.79 H +ATOM 214 HH12 ARG A 9 -0.466 -9.293 -4.402 1.00 3.57 H +ATOM 215 HH21 ARG A 9 2.118 -8.411 -6.617 1.00 3.76 H +ATOM 216 HH22 ARG A 9 1.066 -9.688 -6.073 1.00 3.99 H +ATOM 217 N TRP A 10 2.376 -1.265 -1.973 1.00 0.18 N +ATOM 218 CA TRP A 10 3.351 -0.259 -2.368 1.00 0.18 C +ATOM 219 C TRP A 10 4.249 0.111 -1.186 1.00 0.15 C +ATOM 220 O TRP A 10 5.465 0.250 -1.334 1.00 0.15 O +ATOM 221 CB TRP A 10 2.619 0.976 -2.918 1.00 0.24 C +ATOM 222 CG TRP A 10 3.279 2.277 -2.578 1.00 0.27 C +ATOM 223 CD1 TRP A 10 2.933 3.113 -1.561 1.00 0.32 C +ATOM 224 CD2 TRP A 10 4.390 2.890 -3.243 1.00 0.33 C +ATOM 225 NE1 TRP A 10 3.761 4.203 -1.542 1.00 0.39 N +ATOM 226 CE2 TRP A 10 4.666 4.093 -2.563 1.00 0.39 C +ATOM 227 CE3 TRP A 10 5.178 2.545 -4.342 1.00 0.39 C +ATOM 228 CZ2 TRP A 10 5.697 4.946 -2.942 1.00 0.48 C +ATOM 229 CZ3 TRP A 10 6.203 3.394 -4.717 1.00 0.49 C +ATOM 230 CH2 TRP A 10 6.453 4.581 -4.019 1.00 0.53 C +ATOM 231 H TRP A 10 1.434 -1.004 -1.881 1.00 0.20 H +ATOM 232 HA TRP A 10 3.964 -0.676 -3.147 1.00 0.19 H +ATOM 233 HB2 TRP A 10 2.564 0.900 -3.994 1.00 0.29 H +ATOM 234 HB3 TRP A 10 1.616 0.997 -2.516 1.00 0.27 H +ATOM 235 HD1 TRP A 10 2.123 2.927 -0.874 1.00 0.36 H +ATOM 236 HE1 TRP A 10 3.711 4.941 -0.904 1.00 0.45 H +ATOM 237 HE3 TRP A 10 5.000 1.634 -4.894 1.00 0.39 H +ATOM 238 HZ2 TRP A 10 5.910 5.860 -2.404 1.00 0.54 H +ATOM 239 HZ3 TRP A 10 6.827 3.143 -5.562 1.00 0.57 H +ATOM 240 HH2 TRP A 10 7.265 5.213 -4.348 1.00 0.62 H +ATOM 241 N TRP A 11 3.639 0.240 -0.015 1.00 0.16 N +ATOM 242 CA TRP A 11 4.338 0.682 1.183 1.00 0.17 C +ATOM 243 C TRP A 11 5.485 -0.268 1.537 1.00 0.14 C +ATOM 244 O TRP A 11 6.652 0.127 1.531 1.00 0.18 O +ATOM 245 CB TRP A 11 3.342 0.783 2.343 1.00 0.23 C +ATOM 246 CG TRP A 11 3.633 1.894 3.307 1.00 0.36 C +ATOM 247 CD1 TRP A 11 2.864 2.997 3.534 1.00 0.48 C +ATOM 248 CD2 TRP A 11 4.772 2.016 4.159 1.00 0.43 C +ATOM 249 NE1 TRP A 11 3.454 3.795 4.485 1.00 0.61 N +ATOM 250 CE2 TRP A 11 4.628 3.213 4.883 1.00 0.58 C +ATOM 251 CE3 TRP A 11 5.897 1.226 4.383 1.00 0.44 C +ATOM 252 CZ2 TRP A 11 5.574 3.640 5.813 1.00 0.71 C +ATOM 253 CZ3 TRP A 11 6.833 1.646 5.304 1.00 0.57 C +ATOM 254 CH2 TRP A 11 6.666 2.842 6.012 1.00 0.69 C +ATOM 255 H TRP A 11 2.678 0.043 0.044 1.00 0.19 H +ATOM 256 HA TRP A 11 4.755 1.659 0.988 1.00 0.20 H +ATOM 257 HB2 TRP A 11 2.354 0.946 1.939 1.00 0.28 H +ATOM 258 HB3 TRP A 11 3.352 -0.145 2.896 1.00 0.24 H +ATOM 259 HD1 TRP A 11 1.929 3.199 3.037 1.00 0.51 H +ATOM 260 HE1 TRP A 11 3.090 4.645 4.826 1.00 0.72 H +ATOM 261 HE3 TRP A 11 6.038 0.305 3.842 1.00 0.37 H +ATOM 262 HZ2 TRP A 11 5.459 4.560 6.366 1.00 0.83 H +ATOM 263 HZ3 TRP A 11 7.708 1.043 5.492 1.00 0.61 H +ATOM 264 HH2 TRP A 11 7.426 3.127 6.722 1.00 0.80 H +ATOM 265 N ARG A 12 5.154 -1.518 1.810 1.00 0.16 N +ATOM 266 CA ARG A 12 6.140 -2.472 2.302 1.00 0.22 C +ATOM 267 C ARG A 12 7.220 -2.774 1.274 1.00 0.21 C +ATOM 268 O ARG A 12 8.365 -3.022 1.633 1.00 0.27 O +ATOM 269 CB ARG A 12 5.461 -3.767 2.740 1.00 0.33 C +ATOM 270 CG ARG A 12 4.873 -3.701 4.138 1.00 1.49 C +ATOM 271 CD ARG A 12 5.952 -3.418 5.172 1.00 1.87 C +ATOM 272 NE ARG A 12 5.440 -3.478 6.536 1.00 2.29 N +ATOM 273 CZ ARG A 12 5.826 -2.650 7.508 1.00 2.74 C +ATOM 274 NH1 ARG A 12 6.721 -1.696 7.269 1.00 3.00 N +ATOM 275 NH2 ARG A 12 5.339 -2.794 8.733 1.00 3.27 N +ATOM 276 H ARG A 12 4.228 -1.812 1.668 1.00 0.19 H +ATOM 277 HA ARG A 12 6.612 -2.029 3.163 1.00 0.27 H +ATOM 278 HB2 ARG A 12 4.664 -3.991 2.049 1.00 0.95 H +ATOM 279 HB3 ARG A 12 6.186 -4.566 2.713 1.00 0.86 H +ATOM 280 HG2 ARG A 12 4.140 -2.910 4.171 1.00 2.00 H +ATOM 281 HG3 ARG A 12 4.403 -4.646 4.369 1.00 2.03 H +ATOM 282 HD2 ARG A 12 6.740 -4.148 5.061 1.00 2.25 H +ATOM 283 HD3 ARG A 12 6.353 -2.431 4.994 1.00 1.95 H +ATOM 284 HE ARG A 12 4.780 -4.190 6.743 1.00 2.50 H +ATOM 285 HH11 ARG A 12 7.126 -1.589 6.352 1.00 2.91 H +ATOM 286 HH12 ARG A 12 6.993 -1.066 8.006 1.00 3.51 H +ATOM 287 HH21 ARG A 12 4.686 -3.528 8.939 1.00 3.44 H +ATOM 288 HH22 ARG A 12 5.625 -2.165 9.466 1.00 3.66 H +ATOM 289 N ARG A 13 6.858 -2.769 0.008 1.00 0.18 N +ATOM 290 CA ARG A 13 7.812 -3.093 -1.040 1.00 0.22 C +ATOM 291 C ARG A 13 8.826 -1.976 -1.283 1.00 0.21 C +ATOM 292 O ARG A 13 10.034 -2.190 -1.144 1.00 0.25 O +ATOM 293 CB ARG A 13 7.081 -3.447 -2.330 1.00 0.28 C +ATOM 294 CG ARG A 13 6.472 -4.837 -2.306 1.00 0.93 C +ATOM 295 CD ARG A 13 5.562 -5.066 -3.498 1.00 1.38 C +ATOM 296 NE ARG A 13 6.250 -4.899 -4.778 1.00 1.86 N +ATOM 297 CZ ARG A 13 5.729 -4.252 -5.815 1.00 2.76 C +ATOM 298 NH1 ARG A 13 4.544 -3.662 -5.701 1.00 3.47 N +ATOM 299 NH2 ARG A 13 6.395 -4.192 -6.961 1.00 3.35 N +ATOM 300 H ARG A 13 5.933 -2.547 -0.232 1.00 0.17 H +ATOM 301 HA ARG A 13 8.351 -3.966 -0.711 1.00 0.28 H +ATOM 302 HB2 ARG A 13 6.288 -2.733 -2.490 1.00 0.66 H +ATOM 303 HB3 ARG A 13 7.778 -3.396 -3.153 1.00 0.82 H +ATOM 304 HG2 ARG A 13 7.264 -5.569 -2.324 1.00 1.57 H +ATOM 305 HG3 ARG A 13 5.895 -4.951 -1.398 1.00 1.64 H +ATOM 306 HD2 ARG A 13 5.172 -6.068 -3.442 1.00 2.01 H +ATOM 307 HD3 ARG A 13 4.746 -4.359 -3.444 1.00 1.74 H +ATOM 308 HE ARG A 13 7.144 -5.316 -4.875 1.00 1.99 H +ATOM 309 HH11 ARG A 13 4.046 -3.704 -4.834 1.00 3.38 H +ATOM 310 HH12 ARG A 13 4.143 -3.162 -6.481 1.00 4.31 H +ATOM 311 HH21 ARG A 13 7.292 -4.636 -7.045 1.00 3.32 H +ATOM 312 HH22 ARG A 13 6.008 -3.708 -7.748 1.00 4.06 H +ATOM 313 N TRP A 14 8.347 -0.793 -1.660 1.00 0.20 N +ATOM 314 CA TRP A 14 9.245 0.284 -2.065 1.00 0.24 C +ATOM 315 C TRP A 14 9.961 0.931 -0.878 1.00 0.21 C +ATOM 316 O TRP A 14 11.187 0.848 -0.767 1.00 0.27 O +ATOM 317 CB TRP A 14 8.482 1.347 -2.859 1.00 0.31 C +ATOM 318 CG TRP A 14 9.380 2.341 -3.529 1.00 0.42 C +ATOM 319 CD1 TRP A 14 9.966 2.206 -4.749 1.00 0.54 C +ATOM 320 CD2 TRP A 14 9.789 3.617 -3.023 1.00 0.48 C +ATOM 321 NE1 TRP A 14 10.712 3.316 -5.041 1.00 0.64 N +ATOM 322 CE2 TRP A 14 10.622 4.199 -3.996 1.00 0.60 C +ATOM 323 CE3 TRP A 14 9.533 4.324 -1.844 1.00 0.49 C +ATOM 324 CZ2 TRP A 14 11.200 5.455 -3.827 1.00 0.70 C +ATOM 325 CZ3 TRP A 14 10.107 5.572 -1.677 1.00 0.62 C +ATOM 326 CH2 TRP A 14 10.933 6.124 -2.665 1.00 0.71 C +ATOM 327 H TRP A 14 7.379 -0.640 -1.657 1.00 0.19 H +ATOM 328 HA TRP A 14 9.992 -0.147 -2.709 1.00 0.30 H +ATOM 329 HB2 TRP A 14 7.895 0.861 -3.624 1.00 0.37 H +ATOM 330 HB3 TRP A 14 7.825 1.883 -2.196 1.00 0.26 H +ATOM 331 HD1 TRP A 14 9.847 1.342 -5.385 1.00 0.59 H +ATOM 332 HE1 TRP A 14 11.230 3.458 -5.871 1.00 0.74 H +ATOM 333 HE3 TRP A 14 8.899 3.912 -1.071 1.00 0.44 H +ATOM 334 HZ2 TRP A 14 11.839 5.895 -4.577 1.00 0.80 H +ATOM 335 HZ3 TRP A 14 9.923 6.130 -0.773 1.00 0.67 H +ATOM 336 HH2 TRP A 14 11.361 7.100 -2.492 1.00 0.80 H +ATOM 337 N ARG A 15 9.200 1.578 0.004 1.00 0.20 N +ATOM 338 CA ARG A 15 9.792 2.326 1.108 1.00 0.22 C +ATOM 339 C ARG A 15 10.281 1.404 2.224 1.00 0.26 C +ATOM 340 O ARG A 15 11.325 1.669 2.819 1.00 0.44 O +ATOM 341 CB ARG A 15 8.851 3.414 1.649 1.00 0.41 C +ATOM 342 CG ARG A 15 7.394 3.009 1.775 1.00 0.57 C +ATOM 343 CD ARG A 15 6.581 3.371 0.536 1.00 0.40 C +ATOM 344 NE ARG A 15 6.605 4.810 0.242 1.00 0.46 N +ATOM 345 CZ ARG A 15 6.015 5.743 0.995 1.00 0.82 C +ATOM 346 NH1 ARG A 15 5.336 5.402 2.084 1.00 1.35 N +ATOM 347 NH2 ARG A 15 6.091 7.016 0.644 1.00 0.88 N +ATOM 348 H ARG A 15 8.231 1.529 -0.077 1.00 0.25 H +ATOM 349 HA ARG A 15 10.663 2.821 0.701 1.00 0.28 H +ATOM 350 HB2 ARG A 15 9.193 3.703 2.626 1.00 0.94 H +ATOM 351 HB3 ARG A 15 8.907 4.272 0.994 1.00 1.01 H +ATOM 352 HG2 ARG A 15 7.342 1.943 1.925 1.00 1.12 H +ATOM 353 HG3 ARG A 15 6.966 3.513 2.630 1.00 1.13 H +ATOM 354 HD2 ARG A 15 6.980 2.833 -0.310 1.00 0.45 H +ATOM 355 HD3 ARG A 15 5.558 3.063 0.701 1.00 0.45 H +ATOM 356 HE ARG A 15 7.083 5.096 -0.574 1.00 0.63 H +ATOM 357 HH11 ARG A 15 5.261 4.442 2.355 1.00 1.40 H +ATOM 358 HH12 ARG A 15 4.896 6.116 2.651 1.00 1.76 H +ATOM 359 HH21 ARG A 15 6.592 7.283 -0.192 1.00 0.77 H +ATOM 360 HH22 ARG A 15 5.662 7.730 1.216 1.00 1.22 H +ATOM 361 N ARG A 16 9.523 0.330 2.487 1.00 0.40 N +ATOM 362 CA ARG A 16 9.901 -0.696 3.469 1.00 0.55 C +ATOM 363 C ARG A 16 9.772 -0.192 4.909 1.00 1.46 C +ATOM 364 O ARG A 16 10.568 0.677 5.321 1.00 2.20 O +ATOM 365 CB ARG A 16 11.322 -1.197 3.209 1.00 1.14 C +ATOM 366 CG ARG A 16 11.511 -1.807 1.832 1.00 2.07 C +ATOM 367 CD ARG A 16 12.958 -2.191 1.590 1.00 2.76 C +ATOM 368 NE ARG A 16 13.182 -2.629 0.217 1.00 3.02 N +ATOM 369 CZ ARG A 16 14.374 -2.975 -0.265 1.00 3.81 C +ATOM 370 NH1 ARG A 16 15.444 -2.939 0.520 1.00 4.43 N +ATOM 371 NH2 ARG A 16 14.499 -3.358 -1.529 1.00 4.37 N +ATOM 372 OXT ARG A 16 8.888 -0.699 5.635 1.00 2.24 O +ATOM 373 H ARG A 16 8.683 0.220 2.001 1.00 0.55 H +ATOM 374 HA ARG A 16 9.219 -1.521 3.341 1.00 1.33 H +ATOM 375 HB2 ARG A 16 12.001 -0.364 3.305 1.00 1.66 H +ATOM 376 HB3 ARG A 16 11.573 -1.941 3.946 1.00 1.64 H +ATOM 377 HG2 ARG A 16 10.894 -2.691 1.751 1.00 2.52 H +ATOM 378 HG3 ARG A 16 11.210 -1.087 1.087 1.00 2.56 H +ATOM 379 HD2 ARG A 16 13.583 -1.331 1.789 1.00 3.30 H +ATOM 380 HD3 ARG A 16 13.222 -2.993 2.264 1.00 3.15 H +ATOM 381 HE ARG A 16 12.398 -2.658 -0.378 1.00 2.98 H +ATOM 382 HH11 ARG A 16 15.357 -2.651 1.477 1.00 4.37 H +ATOM 383 HH12 ARG A 16 16.354 -3.190 0.156 1.00 5.17 H +ATOM 384 HH21 ARG A 16 13.698 -3.391 -2.129 1.00 4.32 H +ATOM 385 HH22 ARG A 16 15.405 -3.623 -1.894 1.00 5.07 H +TER 386 ARG A 16 +ENDMDL +MODEL 3 +ATOM 1 N ARG A 1 -12.273 0.640 2.219 1.00 0.94 N +ATOM 2 CA ARG A 1 -11.087 1.231 1.606 1.00 0.72 C +ATOM 3 C ARG A 1 -10.349 0.203 0.755 1.00 0.60 C +ATOM 4 O ARG A 1 -9.499 -0.536 1.251 1.00 0.64 O +ATOM 5 CB ARG A 1 -10.150 1.786 2.681 1.00 1.24 C +ATOM 6 CG ARG A 1 -10.798 2.805 3.606 1.00 1.81 C +ATOM 7 CD ARG A 1 -9.846 3.216 4.715 1.00 2.42 C +ATOM 8 NE ARG A 1 -9.370 2.057 5.475 1.00 3.29 N +ATOM 9 CZ ARG A 1 -8.224 2.027 6.161 1.00 4.10 C +ATOM 10 NH1 ARG A 1 -7.447 3.104 6.214 1.00 4.22 N +ATOM 11 NH2 ARG A 1 -7.853 0.917 6.787 1.00 5.01 N +ATOM 12 H ARG A 1 -12.228 0.328 3.151 1.00 1.36 H +ATOM 13 HA ARG A 1 -11.411 2.040 0.969 1.00 0.90 H +ATOM 14 HB2 ARG A 1 -9.787 0.968 3.287 1.00 1.52 H +ATOM 15 HB3 ARG A 1 -9.311 2.259 2.194 1.00 1.64 H +ATOM 16 HG2 ARG A 1 -11.070 3.680 3.033 1.00 2.17 H +ATOM 17 HG3 ARG A 1 -11.683 2.368 4.045 1.00 2.13 H +ATOM 18 HD2 ARG A 1 -8.997 3.719 4.274 1.00 2.35 H +ATOM 19 HD3 ARG A 1 -10.358 3.891 5.383 1.00 2.78 H +ATOM 20 HE ARG A 1 -9.940 1.250 5.462 1.00 3.48 H +ATOM 21 HH11 ARG A 1 -7.715 3.949 5.733 1.00 3.76 H +ATOM 22 HH12 ARG A 1 -6.588 3.087 6.743 1.00 4.94 H +ATOM 23 HH21 ARG A 1 -8.431 0.092 6.747 1.00 5.16 H +ATOM 24 HH22 ARG A 1 -6.991 0.891 7.299 1.00 5.67 H +ATOM 25 N ARG A 2 -10.698 0.146 -0.523 1.00 0.54 N +ATOM 26 CA ARG A 2 -10.093 -0.812 -1.445 1.00 0.51 C +ATOM 27 C ARG A 2 -8.661 -0.437 -1.805 1.00 0.39 C +ATOM 28 O ARG A 2 -7.817 -1.309 -2.023 1.00 0.41 O +ATOM 29 CB ARG A 2 -10.951 -0.979 -2.715 1.00 0.59 C +ATOM 30 CG ARG A 2 -11.751 0.257 -3.128 1.00 1.27 C +ATOM 31 CD ARG A 2 -10.867 1.383 -3.647 1.00 2.13 C +ATOM 32 NE ARG A 2 -11.625 2.616 -3.868 1.00 2.80 N +ATOM 33 CZ ARG A 2 -11.108 3.740 -4.370 1.00 3.73 C +ATOM 34 NH1 ARG A 2 -9.862 3.763 -4.827 1.00 4.17 N +ATOM 35 NH2 ARG A 2 -11.863 4.826 -4.458 1.00 4.44 N +ATOM 36 H ARG A 2 -11.394 0.754 -0.854 1.00 0.59 H +ATOM 37 HA ARG A 2 -10.063 -1.757 -0.934 1.00 0.60 H +ATOM 38 HB2 ARG A 2 -10.302 -1.241 -3.535 1.00 0.87 H +ATOM 39 HB3 ARG A 2 -11.647 -1.790 -2.555 1.00 1.05 H +ATOM 40 HG2 ARG A 2 -12.443 -0.025 -3.905 1.00 1.80 H +ATOM 41 HG3 ARG A 2 -12.303 0.613 -2.270 1.00 1.44 H +ATOM 42 HD2 ARG A 2 -10.092 1.577 -2.919 1.00 2.58 H +ATOM 43 HD3 ARG A 2 -10.417 1.073 -4.578 1.00 2.36 H +ATOM 44 HE ARG A 2 -12.573 2.613 -3.604 1.00 2.78 H +ATOM 45 HH11 ARG A 2 -9.302 2.936 -4.806 1.00 3.85 H +ATOM 46 HH12 ARG A 2 -9.478 4.617 -5.213 1.00 4.97 H +ATOM 47 HH21 ARG A 2 -12.824 4.794 -4.156 1.00 4.37 H +ATOM 48 HH22 ARG A 2 -11.480 5.690 -4.809 1.00 5.17 H +ATOM 49 N TRP A 3 -8.382 0.856 -1.843 1.00 0.34 N +ATOM 50 CA TRP A 3 -7.075 1.335 -2.278 1.00 0.29 C +ATOM 51 C TRP A 3 -5.990 1.064 -1.239 1.00 0.22 C +ATOM 52 O TRP A 3 -4.831 0.849 -1.588 1.00 0.20 O +ATOM 53 CB TRP A 3 -7.127 2.825 -2.645 1.00 0.42 C +ATOM 54 CG TRP A 3 -7.578 3.729 -1.537 1.00 0.53 C +ATOM 55 CD1 TRP A 3 -8.865 3.981 -1.155 1.00 0.60 C +ATOM 56 CD2 TRP A 3 -6.742 4.516 -0.684 1.00 0.65 C +ATOM 57 NE1 TRP A 3 -8.878 4.867 -0.106 1.00 0.75 N +ATOM 58 CE2 TRP A 3 -7.586 5.211 0.201 1.00 0.79 C +ATOM 59 CE3 TRP A 3 -5.359 4.695 -0.577 1.00 0.67 C +ATOM 60 CZ2 TRP A 3 -7.092 6.073 1.178 1.00 0.95 C +ATOM 61 CZ3 TRP A 3 -4.872 5.552 0.392 1.00 0.83 C +ATOM 62 CH2 TRP A 3 -5.736 6.230 1.259 1.00 0.96 C +ATOM 63 H TRP A 3 -9.069 1.502 -1.576 1.00 0.39 H +ATOM 64 HA TRP A 3 -6.818 0.775 -3.169 1.00 0.31 H +ATOM 65 HB2 TRP A 3 -6.140 3.147 -2.943 1.00 0.44 H +ATOM 66 HB3 TRP A 3 -7.806 2.954 -3.474 1.00 0.48 H +ATOM 67 HD1 TRP A 3 -9.732 3.537 -1.617 1.00 0.57 H +ATOM 68 HE1 TRP A 3 -9.691 5.208 0.350 1.00 0.84 H +ATOM 69 HE3 TRP A 3 -4.678 4.184 -1.237 1.00 0.59 H +ATOM 70 HZ2 TRP A 3 -7.745 6.605 1.855 1.00 1.06 H +ATOM 71 HZ3 TRP A 3 -3.808 5.704 0.490 1.00 0.86 H +ATOM 72 HH2 TRP A 3 -5.312 6.890 2.000 1.00 1.10 H +ATOM 73 N ARG A 4 -6.367 1.064 0.033 1.00 0.25 N +ATOM 74 CA ARG A 4 -5.415 0.834 1.113 1.00 0.26 C +ATOM 75 C ARG A 4 -4.767 -0.543 1.005 1.00 0.20 C +ATOM 76 O ARG A 4 -3.641 -0.741 1.465 1.00 0.22 O +ATOM 77 CB ARG A 4 -6.074 1.029 2.471 1.00 0.39 C +ATOM 78 CG ARG A 4 -6.288 2.490 2.836 1.00 0.93 C +ATOM 79 CD ARG A 4 -4.970 3.219 3.077 1.00 0.78 C +ATOM 80 NE ARG A 4 -4.252 2.690 4.236 1.00 0.93 N +ATOM 81 CZ ARG A 4 -3.323 3.374 4.905 1.00 1.11 C +ATOM 82 NH1 ARG A 4 -3.027 4.617 4.544 1.00 1.09 N +ATOM 83 NH2 ARG A 4 -2.706 2.816 5.946 1.00 1.91 N +ATOM 84 H ARG A 4 -7.310 1.207 0.251 1.00 0.33 H +ATOM 85 HA ARG A 4 -4.637 1.571 1.012 1.00 0.29 H +ATOM 86 HB2 ARG A 4 -7.033 0.539 2.467 1.00 0.67 H +ATOM 87 HB3 ARG A 4 -5.449 0.583 3.227 1.00 0.82 H +ATOM 88 HG2 ARG A 4 -6.809 2.979 2.026 1.00 1.41 H +ATOM 89 HG3 ARG A 4 -6.887 2.545 3.734 1.00 1.45 H +ATOM 90 HD2 ARG A 4 -4.343 3.112 2.201 1.00 1.29 H +ATOM 91 HD3 ARG A 4 -5.176 4.269 3.240 1.00 1.06 H +ATOM 92 HE ARG A 4 -4.476 1.780 4.530 1.00 1.46 H +ATOM 93 HH11 ARG A 4 -3.495 5.045 3.771 1.00 1.34 H +ATOM 94 HH12 ARG A 4 -2.339 5.145 5.063 1.00 1.35 H +ATOM 95 HH21 ARG A 4 -2.946 1.884 6.233 1.00 2.46 H +ATOM 96 HH22 ARG A 4 -1.990 3.324 6.454 1.00 2.10 H +ATOM 97 N ARG A 5 -5.482 -1.495 0.421 1.00 0.22 N +ATOM 98 CA ARG A 5 -4.917 -2.820 0.176 1.00 0.29 C +ATOM 99 C ARG A 5 -3.661 -2.714 -0.689 1.00 0.25 C +ATOM 100 O ARG A 5 -2.593 -3.206 -0.317 1.00 0.32 O +ATOM 101 CB ARG A 5 -5.939 -3.735 -0.499 1.00 0.37 C +ATOM 102 CG ARG A 5 -5.352 -5.069 -0.938 1.00 0.90 C +ATOM 103 CD ARG A 5 -6.419 -5.993 -1.496 1.00 0.89 C +ATOM 104 NE ARG A 5 -7.328 -6.475 -0.457 1.00 1.49 N +ATOM 105 CZ ARG A 5 -8.291 -7.366 -0.676 1.00 1.77 C +ATOM 106 NH1 ARG A 5 -8.433 -7.902 -1.884 1.00 1.45 N +ATOM 107 NH2 ARG A 5 -9.088 -7.745 0.319 1.00 2.70 N +ATOM 108 H ARG A 5 -6.399 -1.300 0.138 1.00 0.24 H +ATOM 109 HA ARG A 5 -4.645 -3.245 1.130 1.00 0.37 H +ATOM 110 HB2 ARG A 5 -6.747 -3.929 0.190 1.00 0.92 H +ATOM 111 HB3 ARG A 5 -6.332 -3.236 -1.374 1.00 0.72 H +ATOM 112 HG2 ARG A 5 -4.609 -4.892 -1.702 1.00 1.29 H +ATOM 113 HG3 ARG A 5 -4.888 -5.545 -0.086 1.00 1.42 H +ATOM 114 HD2 ARG A 5 -6.988 -5.456 -2.240 1.00 1.52 H +ATOM 115 HD3 ARG A 5 -5.936 -6.839 -1.955 1.00 0.93 H +ATOM 116 HE ARG A 5 -7.207 -6.115 0.453 1.00 2.03 H +ATOM 117 HH11 ARG A 5 -7.813 -7.633 -2.634 1.00 1.37 H +ATOM 118 HH12 ARG A 5 -9.143 -8.597 -2.058 1.00 1.73 H +ATOM 119 HH21 ARG A 5 -8.966 -7.363 1.236 1.00 3.26 H +ATOM 120 HH22 ARG A 5 -9.820 -8.421 0.156 1.00 2.93 H +ATOM 121 N TRP A 6 -3.794 -2.052 -1.833 1.00 0.21 N +ATOM 122 CA TRP A 6 -2.675 -1.876 -2.752 1.00 0.27 C +ATOM 123 C TRP A 6 -1.637 -0.960 -2.120 1.00 0.22 C +ATOM 124 O TRP A 6 -0.436 -1.113 -2.335 1.00 0.26 O +ATOM 125 CB TRP A 6 -3.151 -1.286 -4.083 1.00 0.34 C +ATOM 126 CG TRP A 6 -4.338 -1.997 -4.659 1.00 0.35 C +ATOM 127 CD1 TRP A 6 -4.450 -3.331 -4.927 1.00 0.43 C +ATOM 128 CD2 TRP A 6 -5.584 -1.405 -5.039 1.00 0.34 C +ATOM 129 NE1 TRP A 6 -5.688 -3.602 -5.446 1.00 0.49 N +ATOM 130 CE2 TRP A 6 -6.405 -2.438 -5.526 1.00 0.43 C +ATOM 131 CE3 TRP A 6 -6.087 -0.102 -5.014 1.00 0.32 C +ATOM 132 CZ2 TRP A 6 -7.700 -2.209 -5.983 1.00 0.48 C +ATOM 133 CZ3 TRP A 6 -7.371 0.124 -5.465 1.00 0.37 C +ATOM 134 CH2 TRP A 6 -8.166 -0.925 -5.944 1.00 0.44 C +ATOM 135 H TRP A 6 -4.664 -1.663 -2.063 1.00 0.19 H +ATOM 136 HA TRP A 6 -2.230 -2.844 -2.928 1.00 0.34 H +ATOM 137 HB2 TRP A 6 -3.425 -0.255 -3.931 1.00 0.34 H +ATOM 138 HB3 TRP A 6 -2.345 -1.338 -4.804 1.00 0.47 H +ATOM 139 HD1 TRP A 6 -3.669 -4.057 -4.752 1.00 0.48 H +ATOM 140 HE1 TRP A 6 -6.006 -4.484 -5.717 1.00 0.58 H +ATOM 141 HE3 TRP A 6 -5.491 0.722 -4.645 1.00 0.32 H +ATOM 142 HZ2 TRP A 6 -8.325 -3.006 -6.356 1.00 0.57 H +ATOM 143 HZ3 TRP A 6 -7.776 1.126 -5.450 1.00 0.39 H +ATOM 144 HH2 TRP A 6 -9.165 -0.701 -6.289 1.00 0.50 H +ATOM 145 N TRP A 7 -2.131 -0.009 -1.337 1.00 0.17 N +ATOM 146 CA TRP A 7 -1.295 0.907 -0.574 1.00 0.18 C +ATOM 147 C TRP A 7 -0.322 0.143 0.321 1.00 0.16 C +ATOM 148 O TRP A 7 0.856 0.472 0.389 1.00 0.19 O +ATOM 149 CB TRP A 7 -2.203 1.804 0.270 1.00 0.20 C +ATOM 150 CG TRP A 7 -1.499 2.841 1.092 1.00 0.34 C +ATOM 151 CD1 TRP A 7 -0.999 2.696 2.353 1.00 0.44 C +ATOM 152 CD2 TRP A 7 -1.247 4.195 0.717 1.00 0.51 C +ATOM 153 NE1 TRP A 7 -0.457 3.881 2.784 1.00 0.62 N +ATOM 154 CE2 TRP A 7 -0.598 4.814 1.798 1.00 0.65 C +ATOM 155 CE3 TRP A 7 -1.507 4.946 -0.430 1.00 0.62 C +ATOM 156 CZ2 TRP A 7 -0.209 6.147 1.766 1.00 0.85 C +ATOM 157 CZ3 TRP A 7 -1.118 6.270 -0.461 1.00 0.81 C +ATOM 158 CH2 TRP A 7 -0.476 6.858 0.632 1.00 0.91 C +ATOM 159 H TRP A 7 -3.106 0.093 -1.281 1.00 0.17 H +ATOM 160 HA TRP A 7 -0.738 1.517 -1.267 1.00 0.25 H +ATOM 161 HB2 TRP A 7 -2.886 2.322 -0.386 1.00 0.28 H +ATOM 162 HB3 TRP A 7 -2.772 1.180 0.945 1.00 0.20 H +ATOM 163 HD1 TRP A 7 -1.029 1.777 2.918 1.00 0.45 H +ATOM 164 HE1 TRP A 7 -0.038 4.035 3.656 1.00 0.74 H +ATOM 165 HE3 TRP A 7 -2.005 4.509 -1.283 1.00 0.59 H +ATOM 166 HZ2 TRP A 7 0.281 6.616 2.601 1.00 0.97 H +ATOM 167 HZ3 TRP A 7 -1.313 6.867 -1.341 1.00 0.92 H +ATOM 168 HH2 TRP A 7 -0.192 7.894 0.563 1.00 1.07 H +ATOM 169 N ARG A 8 -0.827 -0.874 1.015 1.00 0.16 N +ATOM 170 CA ARG A 8 0.014 -1.715 1.862 1.00 0.22 C +ATOM 171 C ARG A 8 1.043 -2.469 1.025 1.00 0.20 C +ATOM 172 O ARG A 8 2.206 -2.598 1.415 1.00 0.23 O +ATOM 173 CB ARG A 8 -0.844 -2.714 2.640 1.00 0.36 C +ATOM 174 CG ARG A 8 -1.715 -2.090 3.721 1.00 0.93 C +ATOM 175 CD ARG A 8 -0.954 -1.858 5.020 1.00 1.11 C +ATOM 176 NE ARG A 8 0.103 -0.857 4.893 1.00 1.71 N +ATOM 177 CZ ARG A 8 0.823 -0.409 5.924 1.00 2.38 C +ATOM 178 NH1 ARG A 8 0.607 -0.878 7.150 1.00 2.43 N +ATOM 179 NH2 ARG A 8 1.764 0.503 5.724 1.00 3.45 N +ATOM 180 H ARG A 8 -1.793 -1.062 0.957 1.00 0.16 H +ATOM 181 HA ARG A 8 0.530 -1.074 2.559 1.00 0.28 H +ATOM 182 HB2 ARG A 8 -1.491 -3.227 1.944 1.00 1.17 H +ATOM 183 HB3 ARG A 8 -0.192 -3.439 3.107 1.00 1.04 H +ATOM 184 HG2 ARG A 8 -2.086 -1.142 3.363 1.00 1.48 H +ATOM 185 HG3 ARG A 8 -2.548 -2.750 3.917 1.00 1.64 H +ATOM 186 HD2 ARG A 8 -1.654 -1.526 5.774 1.00 1.70 H +ATOM 187 HD3 ARG A 8 -0.515 -2.795 5.333 1.00 1.56 H +ATOM 188 HE ARG A 8 0.281 -0.501 3.997 1.00 2.17 H +ATOM 189 HH11 ARG A 8 -0.098 -1.582 7.310 1.00 2.23 H +ATOM 190 HH12 ARG A 8 1.135 -0.519 7.932 1.00 3.07 H +ATOM 191 HH21 ARG A 8 1.934 0.860 4.807 1.00 3.87 H +ATOM 192 HH22 ARG A 8 2.325 0.831 6.499 1.00 4.01 H +ATOM 193 N ARG A 9 0.601 -2.966 -0.123 1.00 0.21 N +ATOM 194 CA ARG A 9 1.468 -3.693 -1.043 1.00 0.25 C +ATOM 195 C ARG A 9 2.610 -2.800 -1.528 1.00 0.21 C +ATOM 196 O ARG A 9 3.774 -3.210 -1.529 1.00 0.26 O +ATOM 197 CB ARG A 9 0.652 -4.203 -2.234 1.00 0.33 C +ATOM 198 CG ARG A 9 1.450 -5.000 -3.258 1.00 1.21 C +ATOM 199 CD ARG A 9 1.956 -6.320 -2.694 1.00 1.46 C +ATOM 200 NE ARG A 9 3.139 -6.163 -1.843 1.00 2.08 N +ATOM 201 CZ ARG A 9 3.810 -7.190 -1.318 1.00 2.69 C +ATOM 202 NH1 ARG A 9 3.376 -8.433 -1.503 1.00 2.94 N +ATOM 203 NH2 ARG A 9 4.900 -6.974 -0.587 1.00 3.48 N +ATOM 204 H ARG A 9 -0.342 -2.838 -0.361 1.00 0.22 H +ATOM 205 HA ARG A 9 1.884 -4.536 -0.513 1.00 0.30 H +ATOM 206 HB2 ARG A 9 -0.141 -4.836 -1.865 1.00 0.74 H +ATOM 207 HB3 ARG A 9 0.211 -3.354 -2.737 1.00 0.93 H +ATOM 208 HG2 ARG A 9 0.817 -5.204 -4.108 1.00 1.80 H +ATOM 209 HG3 ARG A 9 2.296 -4.405 -3.576 1.00 1.91 H +ATOM 210 HD2 ARG A 9 1.168 -6.770 -2.108 1.00 1.70 H +ATOM 211 HD3 ARG A 9 2.204 -6.974 -3.518 1.00 1.90 H +ATOM 212 HE ARG A 9 3.452 -5.247 -1.665 1.00 2.43 H +ATOM 213 HH11 ARG A 9 2.535 -8.608 -2.032 1.00 2.79 H +ATOM 214 HH12 ARG A 9 3.884 -9.210 -1.113 1.00 3.57 H +ATOM 215 HH21 ARG A 9 5.223 -6.041 -0.420 1.00 3.76 H +ATOM 216 HH22 ARG A 9 5.414 -7.751 -0.202 1.00 3.99 H +ATOM 217 N TRP A 10 2.258 -1.589 -1.938 1.00 0.18 N +ATOM 218 CA TRP A 10 3.229 -0.589 -2.365 1.00 0.18 C +ATOM 219 C TRP A 10 4.138 -0.183 -1.207 1.00 0.15 C +ATOM 220 O TRP A 10 5.356 -0.068 -1.368 1.00 0.15 O +ATOM 221 CB TRP A 10 2.482 0.631 -2.939 1.00 0.24 C +ATOM 222 CG TRP A 10 3.076 1.959 -2.557 1.00 0.27 C +ATOM 223 CD1 TRP A 10 2.746 2.711 -1.469 1.00 0.32 C +ATOM 224 CD2 TRP A 10 4.093 2.690 -3.258 1.00 0.33 C +ATOM 225 NE1 TRP A 10 3.510 3.845 -1.431 1.00 0.39 N +ATOM 226 CE2 TRP A 10 4.340 3.862 -2.519 1.00 0.39 C +ATOM 227 CE3 TRP A 10 4.820 2.467 -4.430 1.00 0.39 C +ATOM 228 CZ2 TRP A 10 5.283 4.805 -2.907 1.00 0.48 C +ATOM 229 CZ3 TRP A 10 5.755 3.408 -4.819 1.00 0.49 C +ATOM 230 CH2 TRP A 10 5.981 4.563 -4.059 1.00 0.53 C +ATOM 231 H TRP A 10 1.301 -1.357 -1.961 1.00 0.20 H +ATOM 232 HA TRP A 10 3.835 -1.024 -3.142 1.00 0.19 H +ATOM 233 HB2 TRP A 10 2.481 0.565 -4.018 1.00 0.29 H +ATOM 234 HB3 TRP A 10 1.460 0.609 -2.586 1.00 0.27 H +ATOM 235 HD1 TRP A 10 2.000 2.429 -0.739 1.00 0.36 H +ATOM 236 HE1 TRP A 10 3.464 4.534 -0.740 1.00 0.45 H +ATOM 237 HE3 TRP A 10 4.658 1.581 -5.028 1.00 0.39 H +ATOM 238 HZ2 TRP A 10 5.474 5.697 -2.326 1.00 0.54 H +ATOM 239 HZ3 TRP A 10 6.325 3.253 -5.721 1.00 0.57 H +ATOM 240 HH2 TRP A 10 6.719 5.271 -4.405 1.00 0.62 H +ATOM 241 N TRP A 11 3.528 0.012 -0.043 1.00 0.16 N +ATOM 242 CA TRP A 11 4.220 0.523 1.131 1.00 0.17 C +ATOM 243 C TRP A 11 5.425 -0.337 1.481 1.00 0.14 C +ATOM 244 O TRP A 11 6.562 0.125 1.407 1.00 0.18 O +ATOM 245 CB TRP A 11 3.245 0.585 2.312 1.00 0.23 C +ATOM 246 CG TRP A 11 3.531 1.700 3.268 1.00 0.36 C +ATOM 247 CD1 TRP A 11 2.761 2.800 3.505 1.00 0.48 C +ATOM 248 CD2 TRP A 11 4.675 1.826 4.110 1.00 0.43 C +ATOM 249 NE1 TRP A 11 3.357 3.596 4.452 1.00 0.61 N +ATOM 250 CE2 TRP A 11 4.538 3.019 4.836 1.00 0.58 C +ATOM 251 CE3 TRP A 11 5.801 1.039 4.319 1.00 0.44 C +ATOM 252 CZ2 TRP A 11 5.492 3.441 5.759 1.00 0.71 C +ATOM 253 CZ3 TRP A 11 6.747 1.455 5.231 1.00 0.57 C +ATOM 254 CH2 TRP A 11 6.589 2.644 5.942 1.00 0.69 C +ATOM 255 H TRP A 11 2.568 -0.191 0.026 1.00 0.19 H +ATOM 256 HA TRP A 11 4.565 1.519 0.918 1.00 0.20 H +ATOM 257 HB2 TRP A 11 2.243 0.721 1.932 1.00 0.28 H +ATOM 258 HB3 TRP A 11 3.294 -0.345 2.859 1.00 0.24 H +ATOM 259 HD1 TRP A 11 1.819 2.999 3.017 1.00 0.51 H +ATOM 260 HE1 TRP A 11 2.997 4.440 4.798 1.00 0.72 H +ATOM 261 HE3 TRP A 11 5.940 0.119 3.769 1.00 0.37 H +ATOM 262 HZ2 TRP A 11 5.383 4.359 6.316 1.00 0.83 H +ATOM 263 HZ3 TRP A 11 7.626 0.854 5.405 1.00 0.61 H +ATOM 264 HH2 TRP A 11 7.356 2.924 6.643 1.00 0.80 H +ATOM 265 N ARG A 12 5.179 -1.589 1.825 1.00 0.16 N +ATOM 266 CA ARG A 12 6.241 -2.479 2.276 1.00 0.22 C +ATOM 267 C ARG A 12 7.256 -2.770 1.174 1.00 0.21 C +ATOM 268 O ARG A 12 8.410 -3.089 1.455 1.00 0.27 O +ATOM 269 CB ARG A 12 5.667 -3.778 2.835 1.00 0.33 C +ATOM 270 CG ARG A 12 5.044 -3.630 4.213 1.00 1.49 C +ATOM 271 CD ARG A 12 6.046 -3.075 5.212 1.00 1.87 C +ATOM 272 NE ARG A 12 5.510 -3.049 6.569 1.00 2.29 N +ATOM 273 CZ ARG A 12 5.945 -2.235 7.530 1.00 2.74 C +ATOM 274 NH1 ARG A 12 6.910 -1.357 7.290 1.00 3.00 N +ATOM 275 NH2 ARG A 12 5.412 -2.304 8.741 1.00 3.27 N +ATOM 276 H ARG A 12 4.261 -1.931 1.762 1.00 0.19 H +ATOM 277 HA ARG A 12 6.761 -1.967 3.074 1.00 0.27 H +ATOM 278 HB2 ARG A 12 4.905 -4.138 2.162 1.00 0.95 H +ATOM 279 HB3 ARG A 12 6.455 -4.513 2.900 1.00 0.86 H +ATOM 280 HG2 ARG A 12 4.201 -2.958 4.146 1.00 2.00 H +ATOM 281 HG3 ARG A 12 4.709 -4.600 4.552 1.00 2.03 H +ATOM 282 HD2 ARG A 12 6.929 -3.695 5.198 1.00 2.25 H +ATOM 283 HD3 ARG A 12 6.305 -2.068 4.916 1.00 1.95 H +ATOM 284 HE ARG A 12 4.791 -3.686 6.781 1.00 2.50 H +ATOM 285 HH11 ARG A 12 7.330 -1.295 6.371 1.00 2.91 H +ATOM 286 HH12 ARG A 12 7.231 -0.752 8.018 1.00 3.51 H +ATOM 287 HH21 ARG A 12 4.687 -2.969 8.934 1.00 3.44 H +ATOM 288 HH22 ARG A 12 5.733 -1.690 9.475 1.00 3.66 H +ATOM 289 N ARG A 13 6.826 -2.717 -0.081 1.00 0.18 N +ATOM 290 CA ARG A 13 7.749 -2.949 -1.184 1.00 0.22 C +ATOM 291 C ARG A 13 8.713 -1.776 -1.380 1.00 0.21 C +ATOM 292 O ARG A 13 9.924 -1.936 -1.239 1.00 0.25 O +ATOM 293 CB ARG A 13 7.005 -3.229 -2.490 1.00 0.28 C +ATOM 294 CG ARG A 13 6.981 -4.700 -2.871 1.00 0.93 C +ATOM 295 CD ARG A 13 6.437 -4.920 -4.281 1.00 1.38 C +ATOM 296 NE ARG A 13 7.282 -4.315 -5.316 1.00 1.86 N +ATOM 297 CZ ARG A 13 7.356 -4.754 -6.570 1.00 2.76 C +ATOM 298 NH1 ARG A 13 6.679 -5.835 -6.949 1.00 3.47 N +ATOM 299 NH2 ARG A 13 8.128 -4.117 -7.438 1.00 3.35 N +ATOM 300 H ARG A 13 5.885 -2.513 -0.265 1.00 0.17 H +ATOM 301 HA ARG A 13 8.331 -3.821 -0.934 1.00 0.28 H +ATOM 302 HB2 ARG A 13 5.988 -2.888 -2.389 1.00 0.66 H +ATOM 303 HB3 ARG A 13 7.482 -2.679 -3.282 1.00 0.82 H +ATOM 304 HG2 ARG A 13 7.987 -5.091 -2.820 1.00 1.57 H +ATOM 305 HG3 ARG A 13 6.354 -5.229 -2.169 1.00 1.64 H +ATOM 306 HD2 ARG A 13 6.377 -5.981 -4.466 1.00 2.01 H +ATOM 307 HD3 ARG A 13 5.449 -4.490 -4.342 1.00 1.74 H +ATOM 308 HE ARG A 13 7.817 -3.533 -5.063 1.00 1.99 H +ATOM 309 HH11 ARG A 13 6.108 -6.338 -6.293 1.00 3.38 H +ATOM 310 HH12 ARG A 13 6.729 -6.155 -7.905 1.00 4.31 H +ATOM 311 HH21 ARG A 13 8.651 -3.301 -7.152 1.00 3.32 H +ATOM 312 HH22 ARG A 13 8.207 -4.446 -8.390 1.00 4.06 H +ATOM 313 N TRP A 14 8.179 -0.606 -1.715 1.00 0.20 N +ATOM 314 CA TRP A 14 9.020 0.520 -2.100 1.00 0.24 C +ATOM 315 C TRP A 14 9.713 1.174 -0.902 1.00 0.21 C +ATOM 316 O TRP A 14 10.943 1.154 -0.798 1.00 0.27 O +ATOM 317 CB TRP A 14 8.203 1.556 -2.875 1.00 0.31 C +ATOM 318 CG TRP A 14 9.042 2.627 -3.491 1.00 0.42 C +ATOM 319 CD1 TRP A 14 9.681 2.568 -4.693 1.00 0.54 C +ATOM 320 CD2 TRP A 14 9.331 3.917 -2.943 1.00 0.48 C +ATOM 321 NE1 TRP A 14 10.366 3.735 -4.916 1.00 0.64 N +ATOM 322 CE2 TRP A 14 10.162 4.581 -3.858 1.00 0.60 C +ATOM 323 CE3 TRP A 14 8.970 4.571 -1.765 1.00 0.49 C +ATOM 324 CZ2 TRP A 14 10.639 5.871 -3.633 1.00 0.70 C +ATOM 325 CZ3 TRP A 14 9.441 5.851 -1.540 1.00 0.62 C +ATOM 326 CH2 TRP A 14 10.269 6.490 -2.473 1.00 0.71 C +ATOM 327 H TRP A 14 7.200 -0.492 -1.687 1.00 0.19 H +ATOM 328 HA TRP A 14 9.784 0.139 -2.754 1.00 0.30 H +ATOM 329 HB2 TRP A 14 7.663 1.061 -3.666 1.00 0.37 H +ATOM 330 HB3 TRP A 14 7.500 2.028 -2.206 1.00 0.26 H +ATOM 331 HD1 TRP A 14 9.653 1.716 -5.357 1.00 0.59 H +ATOM 332 HE1 TRP A 14 10.914 3.937 -5.715 1.00 0.74 H +ATOM 333 HE3 TRP A 14 8.336 4.092 -1.037 1.00 0.44 H +ATOM 334 HZ2 TRP A 14 11.280 6.375 -4.341 1.00 0.80 H +ATOM 335 HZ3 TRP A 14 9.168 6.373 -0.635 1.00 0.67 H +ATOM 336 HH2 TRP A 14 10.616 7.491 -2.261 1.00 0.80 H +ATOM 337 N ARG A 15 8.926 1.765 -0.009 1.00 0.20 N +ATOM 338 CA ARG A 15 9.480 2.469 1.143 1.00 0.22 C +ATOM 339 C ARG A 15 9.952 1.490 2.214 1.00 0.26 C +ATOM 340 O ARG A 15 10.924 1.761 2.922 1.00 0.44 O +ATOM 341 CB ARG A 15 8.503 3.521 1.704 1.00 0.41 C +ATOM 342 CG ARG A 15 7.059 3.074 1.835 1.00 0.57 C +ATOM 343 CD ARG A 15 6.234 3.377 0.587 1.00 0.40 C +ATOM 344 NE ARG A 15 6.098 4.815 0.330 1.00 0.46 N +ATOM 345 CZ ARG A 15 5.232 5.615 0.961 1.00 0.82 C +ATOM 346 NH1 ARG A 15 4.469 5.142 1.945 1.00 1.35 N +ATOM 347 NH2 ARG A 15 5.128 6.892 0.606 1.00 0.88 N +ATOM 348 H ARG A 15 7.963 1.696 -0.109 1.00 0.25 H +ATOM 349 HA ARG A 15 10.354 2.989 0.783 1.00 0.28 H +ATOM 350 HB2 ARG A 15 8.841 3.812 2.679 1.00 0.94 H +ATOM 351 HB3 ARG A 15 8.523 4.388 1.058 1.00 1.01 H +ATOM 352 HG2 ARG A 15 7.044 2.011 2.010 1.00 1.12 H +ATOM 353 HG3 ARG A 15 6.616 3.585 2.678 1.00 1.13 H +ATOM 354 HD2 ARG A 15 6.710 2.921 -0.264 1.00 0.45 H +ATOM 355 HD3 ARG A 15 5.249 2.950 0.715 1.00 0.45 H +ATOM 356 HE ARG A 15 6.662 5.202 -0.384 1.00 0.63 H +ATOM 357 HH11 ARG A 15 4.537 4.181 2.221 1.00 1.40 H +ATOM 358 HH12 ARG A 15 3.819 5.753 2.421 1.00 1.76 H +ATOM 359 HH21 ARG A 15 5.703 7.263 -0.140 1.00 0.77 H +ATOM 360 HH22 ARG A 15 4.474 7.498 1.073 1.00 1.22 H +ATOM 361 N ARG A 16 9.249 0.362 2.308 1.00 0.40 N +ATOM 362 CA ARG A 16 9.651 -0.776 3.136 1.00 0.55 C +ATOM 363 C ARG A 16 9.511 -0.489 4.627 1.00 1.46 C +ATOM 364 O ARG A 16 8.540 -0.983 5.236 1.00 2.20 O +ATOM 365 CB ARG A 16 11.084 -1.205 2.808 1.00 1.14 C +ATOM 366 CG ARG A 16 11.349 -2.675 3.077 1.00 2.07 C +ATOM 367 CD ARG A 16 11.685 -3.421 1.793 1.00 2.76 C +ATOM 368 NE ARG A 16 13.058 -3.169 1.347 1.00 3.02 N +ATOM 369 CZ ARG A 16 13.423 -2.978 0.078 1.00 3.81 C +ATOM 370 NH1 ARG A 16 12.510 -2.877 -0.883 1.00 4.43 N +ATOM 371 NH2 ARG A 16 14.709 -2.840 -0.217 1.00 4.37 N +ATOM 372 OXT ARG A 16 10.374 0.208 5.192 1.00 2.24 O +ATOM 373 H ARG A 16 8.417 0.289 1.799 1.00 0.55 H +ATOM 374 HA ARG A 16 8.988 -1.592 2.895 1.00 1.33 H +ATOM 375 HB2 ARG A 16 11.274 -1.009 1.764 1.00 1.66 H +ATOM 376 HB3 ARG A 16 11.770 -0.620 3.407 1.00 1.64 H +ATOM 377 HG2 ARG A 16 12.179 -2.759 3.762 1.00 2.52 H +ATOM 378 HG3 ARG A 16 10.467 -3.114 3.520 1.00 2.56 H +ATOM 379 HD2 ARG A 16 11.560 -4.480 1.966 1.00 3.30 H +ATOM 380 HD3 ARG A 16 11.001 -3.102 1.018 1.00 3.15 H +ATOM 381 HE ARG A 16 13.765 -3.176 2.042 1.00 2.98 H +ATOM 382 HH11 ARG A 16 11.532 -2.935 -0.660 1.00 4.37 H +ATOM 383 HH12 ARG A 16 12.793 -2.749 -1.833 1.00 5.17 H +ATOM 384 HH21 ARG A 16 15.397 -2.875 0.515 1.00 4.32 H +ATOM 385 HH22 ARG A 16 15.005 -2.711 -1.166 1.00 5.07 H +TER 386 ARG A 16 +ENDMDL +MODEL 4 +ATOM 1 N ARG A 1 -11.805 0.813 2.033 1.00 0.94 N +ATOM 2 CA ARG A 1 -10.356 0.687 2.160 1.00 0.72 C +ATOM 3 C ARG A 1 -9.769 -0.159 1.028 1.00 0.60 C +ATOM 4 O ARG A 1 -8.747 -0.820 1.205 1.00 0.64 O +ATOM 5 CB ARG A 1 -10.001 0.078 3.521 1.00 1.24 C +ATOM 6 CG ARG A 1 -10.657 -1.265 3.783 1.00 1.81 C +ATOM 7 CD ARG A 1 -10.239 -1.836 5.128 1.00 2.42 C +ATOM 8 NE ARG A 1 -10.900 -3.110 5.402 1.00 3.29 N +ATOM 9 CZ ARG A 1 -10.511 -3.976 6.342 1.00 4.10 C +ATOM 10 NH1 ARG A 1 -9.493 -3.689 7.149 1.00 4.22 N +ATOM 11 NH2 ARG A 1 -11.171 -5.117 6.494 1.00 5.01 N +ATOM 12 H ARG A 1 -12.378 0.144 2.460 1.00 1.36 H +ATOM 13 HA ARG A 1 -9.935 1.679 2.102 1.00 0.90 H +ATOM 14 HB2 ARG A 1 -8.933 -0.054 3.575 1.00 1.52 H +ATOM 15 HB3 ARG A 1 -10.314 0.760 4.298 1.00 1.64 H +ATOM 16 HG2 ARG A 1 -11.731 -1.137 3.774 1.00 2.17 H +ATOM 17 HG3 ARG A 1 -10.368 -1.953 3.001 1.00 2.13 H +ATOM 18 HD2 ARG A 1 -9.170 -1.987 5.122 1.00 2.35 H +ATOM 19 HD3 ARG A 1 -10.500 -1.131 5.902 1.00 2.78 H +ATOM 20 HE ARG A 1 -11.678 -3.337 4.846 1.00 3.48 H +ATOM 21 HH11 ARG A 1 -9.002 -2.814 7.055 1.00 3.76 H +ATOM 22 HH12 ARG A 1 -9.216 -4.338 7.862 1.00 4.94 H +ATOM 23 HH21 ARG A 1 -11.966 -5.318 5.909 1.00 5.16 H +ATOM 24 HH22 ARG A 1 -10.876 -5.795 7.177 1.00 5.67 H +ATOM 25 N ARG A 2 -10.394 -0.094 -0.147 1.00 0.54 N +ATOM 26 CA ARG A 2 -9.953 -0.873 -1.305 1.00 0.51 C +ATOM 27 C ARG A 2 -8.535 -0.500 -1.691 1.00 0.39 C +ATOM 28 O ARG A 2 -7.677 -1.357 -1.893 1.00 0.41 O +ATOM 29 CB ARG A 2 -10.857 -0.619 -2.508 1.00 0.59 C +ATOM 30 CG ARG A 2 -12.338 -0.746 -2.215 1.00 1.27 C +ATOM 31 CD ARG A 2 -13.125 -0.871 -3.501 1.00 2.13 C +ATOM 32 NE ARG A 2 -14.568 -0.899 -3.272 1.00 2.80 N +ATOM 33 CZ ARG A 2 -15.331 -1.977 -3.459 1.00 3.73 C +ATOM 34 NH1 ARG A 2 -14.782 -3.129 -3.818 1.00 4.17 N +ATOM 35 NH2 ARG A 2 -16.642 -1.911 -3.284 1.00 4.44 N +ATOM 36 H ARG A 2 -11.165 0.504 -0.241 1.00 0.59 H +ATOM 37 HA ARG A 2 -9.991 -1.916 -1.052 1.00 0.60 H +ATOM 38 HB2 ARG A 2 -10.672 0.380 -2.870 1.00 0.87 H +ATOM 39 HB3 ARG A 2 -10.602 -1.326 -3.286 1.00 1.05 H +ATOM 40 HG2 ARG A 2 -12.505 -1.624 -1.610 1.00 1.80 H +ATOM 41 HG3 ARG A 2 -12.664 0.136 -1.681 1.00 1.44 H +ATOM 42 HD2 ARG A 2 -12.886 -0.033 -4.138 1.00 2.58 H +ATOM 43 HD3 ARG A 2 -12.831 -1.787 -3.991 1.00 2.36 H +ATOM 44 HE ARG A 2 -14.999 -0.055 -2.985 1.00 2.78 H +ATOM 45 HH11 ARG A 2 -13.796 -3.198 -3.961 1.00 3.85 H +ATOM 46 HH12 ARG A 2 -15.363 -3.948 -3.939 1.00 4.97 H +ATOM 47 HH21 ARG A 2 -17.078 -1.045 -3.014 1.00 4.37 H +ATOM 48 HH22 ARG A 2 -17.209 -2.728 -3.430 1.00 5.17 H +ATOM 49 N TRP A 3 -8.315 0.798 -1.784 1.00 0.34 N +ATOM 50 CA TRP A 3 -7.037 1.340 -2.210 1.00 0.29 C +ATOM 51 C TRP A 3 -5.929 1.020 -1.214 1.00 0.22 C +ATOM 52 O TRP A 3 -4.769 0.880 -1.597 1.00 0.20 O +ATOM 53 CB TRP A 3 -7.149 2.851 -2.432 1.00 0.42 C +ATOM 54 CG TRP A 3 -7.692 3.600 -1.252 1.00 0.53 C +ATOM 55 CD1 TRP A 3 -8.994 3.662 -0.846 1.00 0.60 C +ATOM 56 CD2 TRP A 3 -6.948 4.403 -0.331 1.00 0.65 C +ATOM 57 NE1 TRP A 3 -9.103 4.449 0.271 1.00 0.75 N +ATOM 58 CE2 TRP A 3 -7.863 4.916 0.607 1.00 0.79 C +ATOM 59 CE3 TRP A 3 -5.598 4.736 -0.207 1.00 0.67 C +ATOM 60 CZ2 TRP A 3 -7.470 5.744 1.653 1.00 0.95 C +ATOM 61 CZ3 TRP A 3 -5.209 5.559 0.834 1.00 0.83 C +ATOM 62 CH2 TRP A 3 -6.143 6.054 1.753 1.00 0.96 C +ATOM 63 H TRP A 3 -9.043 1.413 -1.560 1.00 0.39 H +ATOM 64 HA TRP A 3 -6.790 0.871 -3.151 1.00 0.31 H +ATOM 65 HB2 TRP A 3 -6.167 3.245 -2.654 1.00 0.44 H +ATOM 66 HB3 TRP A 3 -7.803 3.033 -3.271 1.00 0.48 H +ATOM 67 HD1 TRP A 3 -9.808 3.155 -1.340 1.00 0.57 H +ATOM 68 HE1 TRP A 3 -9.938 4.649 0.751 1.00 0.84 H +ATOM 69 HE3 TRP A 3 -4.866 4.361 -0.906 1.00 0.59 H +ATOM 70 HZ2 TRP A 3 -8.175 6.136 2.370 1.00 1.06 H +ATOM 71 HZ3 TRP A 3 -4.169 5.828 0.947 1.00 0.86 H +ATOM 72 HH2 TRP A 3 -5.793 6.696 2.549 1.00 1.10 H +ATOM 73 N ARG A 4 -6.293 0.903 0.061 1.00 0.25 N +ATOM 74 CA ARG A 4 -5.330 0.596 1.112 1.00 0.26 C +ATOM 75 C ARG A 4 -4.689 -0.770 0.892 1.00 0.20 C +ATOM 76 O ARG A 4 -3.548 -0.993 1.292 1.00 0.22 O +ATOM 77 CB ARG A 4 -5.977 0.683 2.497 1.00 0.39 C +ATOM 78 CG ARG A 4 -6.343 2.103 2.906 1.00 0.93 C +ATOM 79 CD ARG A 4 -5.110 2.987 3.077 1.00 0.78 C +ATOM 80 NE ARG A 4 -4.315 2.615 4.245 1.00 0.93 N +ATOM 81 CZ ARG A 4 -3.663 3.491 5.015 1.00 1.11 C +ATOM 82 NH1 ARG A 4 -3.681 4.789 4.721 1.00 1.09 N +ATOM 83 NH2 ARG A 4 -2.988 3.074 6.075 1.00 1.91 N +ATOM 84 H ARG A 4 -7.234 1.021 0.298 1.00 0.33 H +ATOM 85 HA ARG A 4 -4.554 1.339 1.048 1.00 0.29 H +ATOM 86 HB2 ARG A 4 -6.875 0.086 2.504 1.00 0.67 H +ATOM 87 HB3 ARG A 4 -5.286 0.291 3.228 1.00 0.82 H +ATOM 88 HG2 ARG A 4 -6.977 2.534 2.144 1.00 1.41 H +ATOM 89 HG3 ARG A 4 -6.879 2.067 3.842 1.00 1.45 H +ATOM 90 HD2 ARG A 4 -4.491 2.899 2.193 1.00 1.29 H +ATOM 91 HD3 ARG A 4 -5.429 4.013 3.184 1.00 1.06 H +ATOM 92 HE ARG A 4 -4.262 1.653 4.473 1.00 1.46 H +ATOM 93 HH11 ARG A 4 -4.184 5.122 3.923 1.00 1.34 H +ATOM 94 HH12 ARG A 4 -3.169 5.441 5.296 1.00 1.35 H +ATOM 95 HH21 ARG A 4 -2.960 2.093 6.305 1.00 2.46 H +ATOM 96 HH22 ARG A 4 -2.507 3.735 6.658 1.00 2.10 H +ATOM 97 N ARG A 5 -5.425 -1.677 0.262 1.00 0.22 N +ATOM 98 CA ARG A 5 -4.887 -2.990 -0.092 1.00 0.29 C +ATOM 99 C ARG A 5 -3.634 -2.836 -0.957 1.00 0.25 C +ATOM 100 O ARG A 5 -2.595 -3.437 -0.686 1.00 0.32 O +ATOM 101 CB ARG A 5 -5.927 -3.824 -0.846 1.00 0.37 C +ATOM 102 CG ARG A 5 -5.392 -5.175 -1.302 1.00 0.90 C +ATOM 103 CD ARG A 5 -6.343 -5.870 -2.265 1.00 0.89 C +ATOM 104 NE ARG A 5 -7.581 -6.307 -1.621 1.00 1.49 N +ATOM 105 CZ ARG A 5 -8.684 -6.645 -2.285 1.00 1.77 C +ATOM 106 NH1 ARG A 5 -8.718 -6.566 -3.611 1.00 1.45 N +ATOM 107 NH2 ARG A 5 -9.749 -7.071 -1.624 1.00 2.70 N +ATOM 108 H ARG A 5 -6.349 -1.456 0.030 1.00 0.24 H +ATOM 109 HA ARG A 5 -4.621 -3.499 0.823 1.00 0.37 H +ATOM 110 HB2 ARG A 5 -6.776 -3.992 -0.199 1.00 0.92 H +ATOM 111 HB3 ARG A 5 -6.253 -3.275 -1.717 1.00 0.72 H +ATOM 112 HG2 ARG A 5 -4.443 -5.026 -1.798 1.00 1.29 H +ATOM 113 HG3 ARG A 5 -5.250 -5.804 -0.435 1.00 1.42 H +ATOM 114 HD2 ARG A 5 -6.586 -5.186 -3.061 1.00 1.52 H +ATOM 115 HD3 ARG A 5 -5.840 -6.734 -2.676 1.00 0.93 H +ATOM 116 HE ARG A 5 -7.584 -6.366 -0.635 1.00 2.03 H +ATOM 117 HH11 ARG A 5 -7.912 -6.261 -4.117 1.00 1.37 H +ATOM 118 HH12 ARG A 5 -9.563 -6.801 -4.115 1.00 1.73 H +ATOM 119 HH21 ARG A 5 -9.724 -7.140 -0.619 1.00 3.26 H +ATOM 120 HH22 ARG A 5 -10.586 -7.338 -2.125 1.00 2.93 H +ATOM 121 N TRP A 6 -3.739 -2.026 -2.002 1.00 0.21 N +ATOM 122 CA TRP A 6 -2.603 -1.777 -2.882 1.00 0.27 C +ATOM 123 C TRP A 6 -1.593 -0.889 -2.170 1.00 0.22 C +ATOM 124 O TRP A 6 -0.383 -1.060 -2.310 1.00 0.26 O +ATOM 125 CB TRP A 6 -3.053 -1.114 -4.187 1.00 0.34 C +ATOM 126 CG TRP A 6 -4.250 -1.770 -4.809 1.00 0.35 C +ATOM 127 CD1 TRP A 6 -4.388 -3.088 -5.141 1.00 0.43 C +ATOM 128 CD2 TRP A 6 -5.477 -1.133 -5.188 1.00 0.34 C +ATOM 129 NE1 TRP A 6 -5.627 -3.311 -5.683 1.00 0.49 N +ATOM 130 CE2 TRP A 6 -6.314 -2.128 -5.729 1.00 0.43 C +ATOM 131 CE3 TRP A 6 -5.949 0.178 -5.118 1.00 0.32 C +ATOM 132 CZ2 TRP A 6 -7.594 -1.853 -6.197 1.00 0.48 C +ATOM 133 CZ3 TRP A 6 -7.220 0.451 -5.584 1.00 0.37 C +ATOM 134 CH2 TRP A 6 -8.030 -0.560 -6.117 1.00 0.44 C +ATOM 135 H TRP A 6 -4.598 -1.586 -2.184 1.00 0.19 H +ATOM 136 HA TRP A 6 -2.142 -2.729 -3.107 1.00 0.34 H +ATOM 137 HB2 TRP A 6 -3.301 -0.080 -3.995 1.00 0.34 H +ATOM 138 HB3 TRP A 6 -2.242 -1.159 -4.900 1.00 0.47 H +ATOM 139 HD1 TRP A 6 -3.631 -3.841 -4.981 1.00 0.48 H +ATOM 140 HE1 TRP A 6 -5.962 -4.177 -5.994 1.00 0.58 H +ATOM 141 HE3 TRP A 6 -5.336 0.969 -4.712 1.00 0.32 H +ATOM 142 HZ2 TRP A 6 -8.229 -2.624 -6.608 1.00 0.57 H +ATOM 143 HZ3 TRP A 6 -7.602 1.459 -5.541 1.00 0.39 H +ATOM 144 HH2 TRP A 6 -9.017 -0.299 -6.470 1.00 0.50 H +ATOM 145 N TRP A 7 -2.129 0.052 -1.401 1.00 0.17 N +ATOM 146 CA TRP A 7 -1.348 0.992 -0.603 1.00 0.18 C +ATOM 147 C TRP A 7 -0.330 0.273 0.289 1.00 0.16 C +ATOM 148 O TRP A 7 0.854 0.599 0.274 1.00 0.19 O +ATOM 149 CB TRP A 7 -2.317 1.809 0.253 1.00 0.20 C +ATOM 150 CG TRP A 7 -1.677 2.800 1.184 1.00 0.34 C +ATOM 151 CD1 TRP A 7 -1.177 2.557 2.433 1.00 0.44 C +ATOM 152 CD2 TRP A 7 -1.507 4.200 0.953 1.00 0.51 C +ATOM 153 NE1 TRP A 7 -0.699 3.720 2.986 1.00 0.62 N +ATOM 154 CE2 TRP A 7 -0.891 4.741 2.096 1.00 0.65 C +ATOM 155 CE3 TRP A 7 -1.810 5.047 -0.114 1.00 0.62 C +ATOM 156 CZ2 TRP A 7 -0.577 6.094 2.200 1.00 0.85 C +ATOM 157 CZ3 TRP A 7 -1.500 6.387 -0.010 1.00 0.81 C +ATOM 158 CH2 TRP A 7 -0.889 6.900 1.141 1.00 0.91 C +ATOM 159 H TRP A 7 -3.111 0.127 -1.380 1.00 0.17 H +ATOM 160 HA TRP A 7 -0.826 1.658 -1.275 1.00 0.25 H +ATOM 161 HB2 TRP A 7 -2.982 2.356 -0.400 1.00 0.28 H +ATOM 162 HB3 TRP A 7 -2.904 1.124 0.848 1.00 0.20 H +ATOM 163 HD1 TRP A 7 -1.165 1.588 2.903 1.00 0.45 H +ATOM 164 HE1 TRP A 7 -0.285 3.802 3.875 1.00 0.74 H +ATOM 165 HE3 TRP A 7 -2.279 4.666 -1.008 1.00 0.59 H +ATOM 166 HZ2 TRP A 7 -0.110 6.504 3.080 1.00 0.97 H +ATOM 167 HZ3 TRP A 7 -1.730 7.058 -0.824 1.00 0.92 H +ATOM 168 HH2 TRP A 7 -0.666 7.954 1.179 1.00 1.07 H +ATOM 169 N ARG A 8 -0.800 -0.702 1.062 1.00 0.16 N +ATOM 170 CA ARG A 8 0.058 -1.414 2.008 1.00 0.22 C +ATOM 171 C ARG A 8 1.131 -2.240 1.296 1.00 0.20 C +ATOM 172 O ARG A 8 2.271 -2.311 1.761 1.00 0.23 O +ATOM 173 CB ARG A 8 -0.780 -2.302 2.936 1.00 0.36 C +ATOM 174 CG ARG A 8 -1.662 -3.303 2.206 1.00 0.93 C +ATOM 175 CD ARG A 8 -2.524 -4.095 3.172 1.00 1.11 C +ATOM 176 NE ARG A 8 -1.721 -4.944 4.042 1.00 1.71 N +ATOM 177 CZ ARG A 8 -2.012 -5.205 5.310 1.00 2.38 C +ATOM 178 NH1 ARG A 8 -3.078 -4.654 5.879 1.00 2.43 N +ATOM 179 NH2 ARG A 8 -1.228 -6.009 6.012 1.00 3.45 N +ATOM 180 H ARG A 8 -1.755 -0.935 1.008 1.00 0.16 H +ATOM 181 HA ARG A 8 0.554 -0.666 2.609 1.00 0.28 H +ATOM 182 HB2 ARG A 8 -0.113 -2.850 3.585 1.00 1.17 H +ATOM 183 HB3 ARG A 8 -1.415 -1.671 3.539 1.00 1.04 H +ATOM 184 HG2 ARG A 8 -2.304 -2.772 1.520 1.00 1.48 H +ATOM 185 HG3 ARG A 8 -1.031 -3.988 1.656 1.00 1.64 H +ATOM 186 HD2 ARG A 8 -3.086 -3.403 3.781 1.00 1.70 H +ATOM 187 HD3 ARG A 8 -3.206 -4.713 2.605 1.00 1.56 H +ATOM 188 HE ARG A 8 -0.909 -5.357 3.646 1.00 2.17 H +ATOM 189 HH11 ARG A 8 -3.667 -4.041 5.355 1.00 2.23 H +ATOM 190 HH12 ARG A 8 -3.291 -4.844 6.844 1.00 3.07 H +ATOM 191 HH21 ARG A 8 -0.414 -6.415 5.585 1.00 3.87 H +ATOM 192 HH22 ARG A 8 -1.454 -6.232 6.964 1.00 4.01 H +ATOM 193 N ARG A 9 0.776 -2.852 0.170 1.00 0.21 N +ATOM 194 CA ARG A 9 1.744 -3.617 -0.607 1.00 0.25 C +ATOM 195 C ARG A 9 2.783 -2.677 -1.190 1.00 0.21 C +ATOM 196 O ARG A 9 3.982 -2.940 -1.126 1.00 0.26 O +ATOM 197 CB ARG A 9 1.064 -4.379 -1.736 1.00 0.33 C +ATOM 198 CG ARG A 9 -0.002 -5.351 -1.270 1.00 1.21 C +ATOM 199 CD ARG A 9 -0.510 -6.206 -2.418 1.00 1.46 C +ATOM 200 NE ARG A 9 -0.805 -5.410 -3.611 1.00 2.08 N +ATOM 201 CZ ARG A 9 -1.588 -5.816 -4.606 1.00 2.69 C +ATOM 202 NH1 ARG A 9 -2.182 -7.005 -4.558 1.00 2.94 N +ATOM 203 NH2 ARG A 9 -1.779 -5.028 -5.656 1.00 3.48 N +ATOM 204 H ARG A 9 -0.151 -2.790 -0.144 1.00 0.22 H +ATOM 205 HA ARG A 9 2.225 -4.319 0.053 1.00 0.30 H +ATOM 206 HB2 ARG A 9 0.599 -3.664 -2.392 1.00 0.74 H +ATOM 207 HB3 ARG A 9 1.812 -4.931 -2.286 1.00 0.93 H +ATOM 208 HG2 ARG A 9 0.417 -5.998 -0.510 1.00 1.80 H +ATOM 209 HG3 ARG A 9 -0.827 -4.792 -0.856 1.00 1.91 H +ATOM 210 HD2 ARG A 9 0.243 -6.940 -2.664 1.00 1.70 H +ATOM 211 HD3 ARG A 9 -1.412 -6.711 -2.102 1.00 1.90 H +ATOM 212 HE ARG A 9 -0.379 -4.523 -3.676 1.00 2.43 H +ATOM 213 HH11 ARG A 9 -2.048 -7.613 -3.767 1.00 2.79 H +ATOM 214 HH12 ARG A 9 -2.770 -7.301 -5.316 1.00 3.57 H +ATOM 215 HH21 ARG A 9 -1.332 -4.130 -5.703 1.00 3.76 H +ATOM 216 HH22 ARG A 9 -2.382 -5.329 -6.407 1.00 3.99 H +ATOM 217 N TRP A 10 2.297 -1.573 -1.751 1.00 0.18 N +ATOM 218 CA TRP A 10 3.153 -0.517 -2.269 1.00 0.18 C +ATOM 219 C TRP A 10 4.098 -0.019 -1.182 1.00 0.15 C +ATOM 220 O TRP A 10 5.293 0.154 -1.415 1.00 0.15 O +ATOM 221 CB TRP A 10 2.286 0.636 -2.805 1.00 0.24 C +ATOM 222 CG TRP A 10 2.892 2.000 -2.623 1.00 0.27 C +ATOM 223 CD1 TRP A 10 2.673 2.861 -1.583 1.00 0.32 C +ATOM 224 CD2 TRP A 10 3.815 2.655 -3.497 1.00 0.33 C +ATOM 225 NE1 TRP A 10 3.410 4.005 -1.756 1.00 0.39 N +ATOM 226 CE2 TRP A 10 4.117 3.904 -2.925 1.00 0.39 C +ATOM 227 CE3 TRP A 10 4.414 2.305 -4.706 1.00 0.39 C +ATOM 228 CZ2 TRP A 10 4.993 4.804 -3.524 1.00 0.48 C +ATOM 229 CZ3 TRP A 10 5.284 3.196 -5.302 1.00 0.49 C +ATOM 230 CH2 TRP A 10 5.567 4.435 -4.710 1.00 0.53 C +ATOM 231 H TRP A 10 1.320 -1.463 -1.814 1.00 0.20 H +ATOM 232 HA TRP A 10 3.737 -0.928 -3.079 1.00 0.19 H +ATOM 233 HB2 TRP A 10 2.124 0.486 -3.863 1.00 0.29 H +ATOM 234 HB3 TRP A 10 1.333 0.624 -2.298 1.00 0.27 H +ATOM 235 HD1 TRP A 10 2.017 2.654 -0.747 1.00 0.36 H +ATOM 236 HE1 TRP A 10 3.423 4.771 -1.143 1.00 0.45 H +ATOM 237 HE3 TRP A 10 4.209 1.353 -5.170 1.00 0.39 H +ATOM 238 HZ2 TRP A 10 5.227 5.760 -3.074 1.00 0.54 H +ATOM 239 HZ3 TRP A 10 5.756 2.941 -6.241 1.00 0.57 H +ATOM 240 HH2 TRP A 10 6.252 5.104 -5.211 1.00 0.62 H +ATOM 241 N TRP A 11 3.547 0.191 0.005 1.00 0.16 N +ATOM 242 CA TRP A 11 4.302 0.693 1.137 1.00 0.17 C +ATOM 243 C TRP A 11 5.483 -0.223 1.439 1.00 0.14 C +ATOM 244 O TRP A 11 6.636 0.189 1.328 1.00 0.18 O +ATOM 245 CB TRP A 11 3.378 0.804 2.360 1.00 0.23 C +ATOM 246 CG TRP A 11 3.810 1.819 3.376 1.00 0.36 C +ATOM 247 CD1 TRP A 11 3.128 2.942 3.750 1.00 0.48 C +ATOM 248 CD2 TRP A 11 5.015 1.807 4.146 1.00 0.43 C +ATOM 249 NE1 TRP A 11 3.839 3.627 4.707 1.00 0.61 N +ATOM 250 CE2 TRP A 11 5.002 2.947 4.967 1.00 0.58 C +ATOM 251 CE3 TRP A 11 6.101 0.938 4.218 1.00 0.44 C +ATOM 252 CZ2 TRP A 11 6.038 3.234 5.852 1.00 0.71 C +ATOM 253 CZ3 TRP A 11 7.129 1.223 5.092 1.00 0.57 C +ATOM 254 CH2 TRP A 11 7.093 2.361 5.899 1.00 0.69 C +ATOM 255 H TRP A 11 2.585 0.008 0.118 1.00 0.19 H +ATOM 256 HA TRP A 11 4.679 1.669 0.885 1.00 0.20 H +ATOM 257 HB2 TRP A 11 2.389 1.072 2.025 1.00 0.28 H +ATOM 258 HB3 TRP A 11 3.333 -0.158 2.853 1.00 0.24 H +ATOM 259 HD1 TRP A 11 2.169 3.233 3.347 1.00 0.51 H +ATOM 260 HE1 TRP A 11 3.558 4.468 5.137 1.00 0.72 H +ATOM 261 HE3 TRP A 11 6.148 0.060 3.590 1.00 0.37 H +ATOM 262 HZ2 TRP A 11 6.022 4.110 6.484 1.00 0.83 H +ATOM 263 HZ3 TRP A 11 7.978 0.557 5.157 1.00 0.61 H +ATOM 264 HH2 TRP A 11 7.920 2.542 6.567 1.00 0.80 H +ATOM 265 N ARG A 12 5.190 -1.471 1.781 1.00 0.16 N +ATOM 266 CA ARG A 12 6.226 -2.397 2.231 1.00 0.22 C +ATOM 267 C ARG A 12 7.196 -2.753 1.101 1.00 0.21 C +ATOM 268 O ARG A 12 8.362 -3.043 1.353 1.00 0.27 O +ATOM 269 CB ARG A 12 5.608 -3.666 2.827 1.00 0.33 C +ATOM 270 CG ARG A 12 6.638 -4.588 3.471 1.00 1.49 C +ATOM 271 CD ARG A 12 7.368 -3.913 4.629 1.00 1.87 C +ATOM 272 NE ARG A 12 6.510 -3.762 5.803 1.00 2.29 N +ATOM 273 CZ ARG A 12 6.739 -2.893 6.792 1.00 2.74 C +ATOM 274 NH1 ARG A 12 7.721 -2.004 6.697 1.00 3.00 N +ATOM 275 NH2 ARG A 12 5.962 -2.898 7.870 1.00 3.27 N +ATOM 276 H ARG A 12 4.258 -1.777 1.733 1.00 0.19 H +ATOM 277 HA ARG A 12 6.786 -1.896 3.006 1.00 0.27 H +ATOM 278 HB2 ARG A 12 4.881 -3.381 3.576 1.00 0.95 H +ATOM 279 HB3 ARG A 12 5.106 -4.214 2.041 1.00 0.86 H +ATOM 280 HG2 ARG A 12 6.134 -5.465 3.846 1.00 2.00 H +ATOM 281 HG3 ARG A 12 7.362 -4.880 2.724 1.00 2.03 H +ATOM 282 HD2 ARG A 12 8.224 -4.514 4.899 1.00 2.25 H +ATOM 283 HD3 ARG A 12 7.703 -2.936 4.310 1.00 1.95 H +ATOM 284 HE ARG A 12 5.743 -4.372 5.877 1.00 2.50 H +ATOM 285 HH11 ARG A 12 8.308 -1.972 5.877 1.00 2.91 H +ATOM 286 HH12 ARG A 12 7.887 -1.352 7.441 1.00 3.51 H +ATOM 287 HH21 ARG A 12 5.202 -3.553 7.945 1.00 3.44 H +ATOM 288 HH22 ARG A 12 6.143 -2.257 8.629 1.00 3.66 H +ATOM 289 N ARG A 13 6.717 -2.756 -0.138 1.00 0.18 N +ATOM 290 CA ARG A 13 7.595 -3.016 -1.280 1.00 0.22 C +ATOM 291 C ARG A 13 8.528 -1.837 -1.552 1.00 0.21 C +ATOM 292 O ARG A 13 9.748 -1.998 -1.587 1.00 0.25 O +ATOM 293 CB ARG A 13 6.799 -3.324 -2.551 1.00 0.28 C +ATOM 294 CG ARG A 13 6.210 -4.723 -2.591 1.00 0.93 C +ATOM 295 CD ARG A 13 5.519 -4.999 -3.921 1.00 1.38 C +ATOM 296 NE ARG A 13 5.060 -6.384 -4.025 1.00 1.86 N +ATOM 297 CZ ARG A 13 4.478 -6.902 -5.109 1.00 2.76 C +ATOM 298 NH1 ARG A 13 4.283 -6.154 -6.191 1.00 3.47 N +ATOM 299 NH2 ARG A 13 4.106 -8.176 -5.114 1.00 3.35 N +ATOM 300 H ARG A 13 5.763 -2.575 -0.288 1.00 0.17 H +ATOM 301 HA ARG A 13 8.198 -3.876 -1.031 1.00 0.28 H +ATOM 302 HB2 ARG A 13 5.992 -2.613 -2.639 1.00 0.66 H +ATOM 303 HB3 ARG A 13 7.456 -3.211 -3.400 1.00 0.82 H +ATOM 304 HG2 ARG A 13 7.005 -5.440 -2.455 1.00 1.57 H +ATOM 305 HG3 ARG A 13 5.491 -4.825 -1.790 1.00 1.64 H +ATOM 306 HD2 ARG A 13 4.668 -4.341 -4.018 1.00 2.01 H +ATOM 307 HD3 ARG A 13 6.218 -4.801 -4.722 1.00 1.74 H +ATOM 308 HE ARG A 13 5.200 -6.964 -3.244 1.00 1.99 H +ATOM 309 HH11 ARG A 13 4.575 -5.187 -6.202 1.00 3.38 H +ATOM 310 HH12 ARG A 13 3.849 -6.548 -7.004 1.00 4.31 H +ATOM 311 HH21 ARG A 13 4.267 -8.750 -4.304 1.00 3.32 H +ATOM 312 HH22 ARG A 13 3.658 -8.574 -5.929 1.00 4.06 H +ATOM 313 N TRP A 14 7.944 -0.668 -1.772 1.00 0.20 N +ATOM 314 CA TRP A 14 8.703 0.514 -2.159 1.00 0.24 C +ATOM 315 C TRP A 14 9.486 1.097 -0.986 1.00 0.21 C +ATOM 316 O TRP A 14 10.713 1.188 -1.024 1.00 0.27 O +ATOM 317 CB TRP A 14 7.747 1.558 -2.728 1.00 0.31 C +ATOM 318 CG TRP A 14 8.409 2.559 -3.619 1.00 0.42 C +ATOM 319 CD1 TRP A 14 8.724 2.389 -4.935 1.00 0.54 C +ATOM 320 CD2 TRP A 14 8.824 3.883 -3.273 1.00 0.48 C +ATOM 321 NE1 TRP A 14 9.310 3.525 -5.431 1.00 0.64 N +ATOM 322 CE2 TRP A 14 9.384 4.458 -4.428 1.00 0.60 C +ATOM 323 CE3 TRP A 14 8.777 4.639 -2.100 1.00 0.49 C +ATOM 324 CZ2 TRP A 14 9.893 5.754 -4.440 1.00 0.70 C +ATOM 325 CZ3 TRP A 14 9.280 5.923 -2.116 1.00 0.62 C +ATOM 326 CH2 TRP A 14 9.833 6.469 -3.278 1.00 0.71 C +ATOM 327 H TRP A 14 6.971 -0.594 -1.664 1.00 0.19 H +ATOM 328 HA TRP A 14 9.400 0.227 -2.927 1.00 0.30 H +ATOM 329 HB2 TRP A 14 6.981 1.059 -3.302 1.00 0.37 H +ATOM 330 HB3 TRP A 14 7.284 2.090 -1.912 1.00 0.26 H +ATOM 331 HD1 TRP A 14 8.532 1.486 -5.493 1.00 0.59 H +ATOM 332 HE1 TRP A 14 9.625 3.648 -6.358 1.00 0.74 H +ATOM 333 HE3 TRP A 14 8.354 4.236 -1.193 1.00 0.44 H +ATOM 334 HZ2 TRP A 14 10.322 6.191 -5.331 1.00 0.80 H +ATOM 335 HZ3 TRP A 14 9.253 6.522 -1.219 1.00 0.67 H +ATOM 336 HH2 TRP A 14 10.215 7.475 -3.243 1.00 0.80 H +ATOM 337 N ARG A 15 8.760 1.500 0.049 1.00 0.20 N +ATOM 338 CA ARG A 15 9.359 2.134 1.217 1.00 0.22 C +ATOM 339 C ARG A 15 10.105 1.123 2.079 1.00 0.26 C +ATOM 340 O ARG A 15 11.064 1.481 2.761 1.00 0.44 O +ATOM 341 CB ARG A 15 8.301 2.850 2.060 1.00 0.41 C +ATOM 342 CG ARG A 15 7.725 4.100 1.413 1.00 0.57 C +ATOM 343 CD ARG A 15 6.609 3.775 0.428 1.00 0.40 C +ATOM 344 NE ARG A 15 6.018 4.988 -0.145 1.00 0.46 N +ATOM 345 CZ ARG A 15 5.233 5.825 0.539 1.00 0.82 C +ATOM 346 NH1 ARG A 15 4.888 5.549 1.795 1.00 1.35 N +ATOM 347 NH2 ARG A 15 4.772 6.930 -0.034 1.00 0.88 N +ATOM 348 H ARG A 15 7.793 1.346 0.037 1.00 0.25 H +ATOM 349 HA ARG A 15 10.067 2.864 0.859 1.00 0.28 H +ATOM 350 HB2 ARG A 15 7.488 2.164 2.249 1.00 0.94 H +ATOM 351 HB3 ARG A 15 8.744 3.128 3.001 1.00 1.01 H +ATOM 352 HG2 ARG A 15 7.327 4.740 2.186 1.00 1.12 H +ATOM 353 HG3 ARG A 15 8.514 4.616 0.889 1.00 1.13 H +ATOM 354 HD2 ARG A 15 7.015 3.170 -0.370 1.00 0.45 H +ATOM 355 HD3 ARG A 15 5.840 3.218 0.945 1.00 0.45 H +ATOM 356 HE ARG A 15 6.231 5.196 -1.086 1.00 0.63 H +ATOM 357 HH11 ARG A 15 5.212 4.712 2.238 1.00 1.40 H +ATOM 358 HH12 ARG A 15 4.311 6.196 2.314 1.00 1.76 H +ATOM 359 HH21 ARG A 15 5.006 7.150 -0.996 1.00 0.77 H +ATOM 360 HH22 ARG A 15 4.197 7.564 0.489 1.00 1.22 H +ATOM 361 N ARG A 16 9.617 -0.121 2.054 1.00 0.40 N +ATOM 362 CA ARG A 16 10.172 -1.246 2.820 1.00 0.55 C +ATOM 363 C ARG A 16 10.452 -0.886 4.277 1.00 1.46 C +ATOM 364 O ARG A 16 11.628 -0.703 4.647 1.00 2.20 O +ATOM 365 CB ARG A 16 11.417 -1.863 2.143 1.00 1.14 C +ATOM 366 CG ARG A 16 12.552 -0.893 1.841 1.00 2.07 C +ATOM 367 CD ARG A 16 13.783 -1.618 1.331 1.00 2.76 C +ATOM 368 NE ARG A 16 14.329 -2.533 2.331 1.00 3.02 N +ATOM 369 CZ ARG A 16 15.194 -3.513 2.061 1.00 3.81 C +ATOM 370 NH1 ARG A 16 15.660 -3.688 0.831 1.00 4.43 N +ATOM 371 NH2 ARG A 16 15.621 -4.304 3.033 1.00 4.37 N +ATOM 372 OXT ARG A 16 9.481 -0.816 5.056 1.00 2.24 O +ATOM 373 H ARG A 16 8.836 -0.293 1.491 1.00 0.55 H +ATOM 374 HA ARG A 16 9.404 -2.002 2.832 1.00 1.33 H +ATOM 375 HB2 ARG A 16 11.806 -2.634 2.789 1.00 1.66 H +ATOM 376 HB3 ARG A 16 11.108 -2.319 1.212 1.00 1.64 H +ATOM 377 HG2 ARG A 16 12.224 -0.193 1.089 1.00 2.52 H +ATOM 378 HG3 ARG A 16 12.808 -0.360 2.745 1.00 2.56 H +ATOM 379 HD2 ARG A 16 13.514 -2.183 0.452 1.00 3.30 H +ATOM 380 HD3 ARG A 16 14.537 -0.888 1.074 1.00 3.15 H +ATOM 381 HE ARG A 16 14.024 -2.408 3.259 1.00 2.98 H +ATOM 382 HH11 ARG A 16 15.364 -3.079 0.080 1.00 4.37 H +ATOM 383 HH12 ARG A 16 16.322 -4.424 0.639 1.00 5.17 H +ATOM 384 HH21 ARG A 16 15.303 -4.163 3.976 1.00 4.32 H +ATOM 385 HH22 ARG A 16 16.259 -5.054 2.832 1.00 5.07 H +TER 386 ARG A 16 +ENDMDL +MODEL 5 +ATOM 1 N ARG A 1 -12.066 0.359 2.707 1.00 0.94 N +ATOM 2 CA ARG A 1 -11.233 1.126 1.793 1.00 0.72 C +ATOM 3 C ARG A 1 -10.504 0.194 0.830 1.00 0.60 C +ATOM 4 O ARG A 1 -9.548 -0.488 1.203 1.00 0.64 O +ATOM 5 CB ARG A 1 -10.233 2.003 2.557 1.00 1.24 C +ATOM 6 CG ARG A 1 -10.893 2.982 3.514 1.00 1.81 C +ATOM 7 CD ARG A 1 -9.888 3.953 4.108 1.00 2.42 C +ATOM 8 NE ARG A 1 -10.499 4.834 5.097 1.00 3.29 N +ATOM 9 CZ ARG A 1 -10.609 6.154 4.961 1.00 4.10 C +ATOM 10 NH1 ARG A 1 -10.197 6.752 3.846 1.00 4.22 N +ATOM 11 NH2 ARG A 1 -11.147 6.870 5.937 1.00 5.01 N +ATOM 12 H ARG A 1 -11.655 -0.051 3.499 1.00 1.36 H +ATOM 13 HA ARG A 1 -11.884 1.768 1.220 1.00 0.90 H +ATOM 14 HB2 ARG A 1 -9.571 1.366 3.126 1.00 1.52 H +ATOM 15 HB3 ARG A 1 -9.650 2.569 1.844 1.00 1.64 H +ATOM 16 HG2 ARG A 1 -11.643 3.547 2.982 1.00 2.17 H +ATOM 17 HG3 ARG A 1 -11.360 2.429 4.317 1.00 2.13 H +ATOM 18 HD2 ARG A 1 -9.096 3.390 4.580 1.00 2.35 H +ATOM 19 HD3 ARG A 1 -9.475 4.555 3.311 1.00 2.78 H +ATOM 20 HE ARG A 1 -10.839 4.415 5.930 1.00 3.48 H +ATOM 21 HH11 ARG A 1 -9.803 6.214 3.101 1.00 3.76 H +ATOM 22 HH12 ARG A 1 -10.272 7.748 3.753 1.00 4.94 H +ATOM 23 HH21 ARG A 1 -11.465 6.420 6.780 1.00 5.16 H +ATOM 24 HH22 ARG A 1 -11.246 7.868 5.838 1.00 5.67 H +ATOM 25 N ARG A 2 -10.972 0.173 -0.410 1.00 0.54 N +ATOM 26 CA ARG A 2 -10.447 -0.734 -1.432 1.00 0.51 C +ATOM 27 C ARG A 2 -9.017 -0.379 -1.837 1.00 0.39 C +ATOM 28 O ARG A 2 -8.220 -1.256 -2.171 1.00 0.41 O +ATOM 29 CB ARG A 2 -11.386 -0.758 -2.660 1.00 0.59 C +ATOM 30 CG ARG A 2 -11.949 0.603 -3.079 1.00 1.27 C +ATOM 31 CD ARG A 2 -10.917 1.465 -3.788 1.00 2.13 C +ATOM 32 NE ARG A 2 -11.341 2.863 -3.890 1.00 2.80 N +ATOM 33 CZ ARG A 2 -10.753 3.775 -4.669 1.00 3.73 C +ATOM 34 NH1 ARG A 2 -9.815 3.422 -5.538 1.00 4.17 N +ATOM 35 NH2 ARG A 2 -11.122 5.045 -4.595 1.00 4.44 N +ATOM 36 H ARG A 2 -11.703 0.794 -0.647 1.00 0.59 H +ATOM 37 HA ARG A 2 -10.431 -1.720 -0.999 1.00 0.60 H +ATOM 38 HB2 ARG A 2 -10.840 -1.160 -3.498 1.00 0.87 H +ATOM 39 HB3 ARG A 2 -12.219 -1.413 -2.444 1.00 1.05 H +ATOM 40 HG2 ARG A 2 -12.783 0.443 -3.746 1.00 1.80 H +ATOM 41 HG3 ARG A 2 -12.293 1.123 -2.195 1.00 1.44 H +ATOM 42 HD2 ARG A 2 -9.993 1.423 -3.228 1.00 2.58 H +ATOM 43 HD3 ARG A 2 -10.756 1.072 -4.780 1.00 2.36 H +ATOM 44 HE ARG A 2 -12.090 3.151 -3.308 1.00 2.78 H +ATOM 45 HH11 ARG A 2 -9.539 2.466 -5.625 1.00 3.85 H +ATOM 46 HH12 ARG A 2 -9.379 4.122 -6.120 1.00 4.97 H +ATOM 47 HH21 ARG A 2 -11.842 5.328 -3.949 1.00 4.37 H +ATOM 48 HH22 ARG A 2 -10.684 5.732 -5.185 1.00 5.17 H +ATOM 49 N TRP A 3 -8.700 0.899 -1.786 1.00 0.34 N +ATOM 50 CA TRP A 3 -7.402 1.390 -2.227 1.00 0.29 C +ATOM 51 C TRP A 3 -6.293 1.033 -1.238 1.00 0.22 C +ATOM 52 O TRP A 3 -5.149 0.814 -1.638 1.00 0.20 O +ATOM 53 CB TRP A 3 -7.454 2.902 -2.478 1.00 0.42 C +ATOM 54 CG TRP A 3 -8.075 3.694 -1.365 1.00 0.53 C +ATOM 55 CD1 TRP A 3 -9.404 3.810 -1.086 1.00 0.60 C +ATOM 56 CD2 TRP A 3 -7.389 4.497 -0.400 1.00 0.65 C +ATOM 57 NE1 TRP A 3 -9.588 4.621 0.005 1.00 0.75 N +ATOM 58 CE2 TRP A 3 -8.364 5.061 0.442 1.00 0.79 C +ATOM 59 CE3 TRP A 3 -6.043 4.788 -0.166 1.00 0.67 C +ATOM 60 CZ2 TRP A 3 -8.032 5.900 1.501 1.00 0.95 C +ATOM 61 CZ3 TRP A 3 -5.718 5.622 0.885 1.00 0.83 C +ATOM 62 CH2 TRP A 3 -6.707 6.169 1.706 1.00 0.96 C +ATOM 63 H TRP A 3 -9.357 1.535 -1.432 1.00 0.39 H +ATOM 64 HA TRP A 3 -7.183 0.894 -3.166 1.00 0.31 H +ATOM 65 HB2 TRP A 3 -6.447 3.266 -2.613 1.00 0.44 H +ATOM 66 HB3 TRP A 3 -8.021 3.090 -3.378 1.00 0.48 H +ATOM 67 HD1 TRP A 3 -10.186 3.318 -1.644 1.00 0.57 H +ATOM 68 HE1 TRP A 3 -10.462 4.854 0.403 1.00 0.84 H +ATOM 69 HE3 TRP A 3 -5.264 4.377 -0.792 1.00 0.59 H +ATOM 70 HZ2 TRP A 3 -8.782 6.332 2.146 1.00 1.06 H +ATOM 71 HZ3 TRP A 3 -4.682 5.861 1.083 1.00 0.86 H +ATOM 72 HH2 TRP A 3 -6.406 6.813 2.515 1.00 1.10 H +ATOM 73 N ARG A 4 -6.637 0.959 0.047 1.00 0.25 N +ATOM 74 CA ARG A 4 -5.658 0.663 1.092 1.00 0.26 C +ATOM 75 C ARG A 4 -4.979 -0.688 0.868 1.00 0.20 C +ATOM 76 O ARG A 4 -3.834 -0.885 1.271 1.00 0.22 O +ATOM 77 CB ARG A 4 -6.301 0.716 2.481 1.00 0.39 C +ATOM 78 CG ARG A 4 -6.589 2.117 2.988 1.00 0.93 C +ATOM 79 CD ARG A 4 -5.321 2.870 3.367 1.00 0.78 C +ATOM 80 NE ARG A 4 -5.637 4.014 4.209 1.00 0.93 N +ATOM 81 CZ ARG A 4 -4.731 4.854 4.710 1.00 1.11 C +ATOM 82 NH1 ARG A 4 -3.446 4.692 4.437 1.00 1.09 N +ATOM 83 NH2 ARG A 4 -5.118 5.869 5.471 1.00 1.91 N +ATOM 84 H ARG A 4 -7.574 1.100 0.297 1.00 0.33 H +ATOM 85 HA ARG A 4 -4.901 1.428 1.040 1.00 0.29 H +ATOM 86 HB2 ARG A 4 -7.234 0.181 2.457 1.00 0.67 H +ATOM 87 HB3 ARG A 4 -5.642 0.239 3.185 1.00 0.82 H +ATOM 88 HG2 ARG A 4 -7.100 2.668 2.215 1.00 1.41 H +ATOM 89 HG3 ARG A 4 -7.225 2.044 3.859 1.00 1.45 H +ATOM 90 HD2 ARG A 4 -4.660 2.203 3.903 1.00 1.29 H +ATOM 91 HD3 ARG A 4 -4.831 3.220 2.468 1.00 1.06 H +ATOM 92 HE ARG A 4 -6.584 4.157 4.426 1.00 1.46 H +ATOM 93 HH11 ARG A 4 -3.145 3.943 3.845 1.00 1.34 H +ATOM 94 HH12 ARG A 4 -2.763 5.313 4.844 1.00 1.35 H +ATOM 95 HH21 ARG A 4 -6.095 6.006 5.675 1.00 2.46 H +ATOM 96 HH22 ARG A 4 -4.439 6.516 5.839 1.00 2.10 H +ATOM 97 N ARG A 5 -5.690 -1.614 0.234 1.00 0.22 N +ATOM 98 CA ARG A 5 -5.141 -2.938 -0.063 1.00 0.29 C +ATOM 99 C ARG A 5 -3.811 -2.833 -0.804 1.00 0.25 C +ATOM 100 O ARG A 5 -2.780 -3.321 -0.332 1.00 0.32 O +ATOM 101 CB ARG A 5 -6.118 -3.747 -0.914 1.00 0.37 C +ATOM 102 CG ARG A 5 -7.363 -4.207 -0.176 1.00 0.90 C +ATOM 103 CD ARG A 5 -8.259 -5.025 -1.094 1.00 0.89 C +ATOM 104 NE ARG A 5 -9.373 -5.646 -0.379 1.00 1.49 N +ATOM 105 CZ ARG A 5 -10.288 -6.427 -0.956 1.00 1.77 C +ATOM 106 NH1 ARG A 5 -10.247 -6.656 -2.268 1.00 1.45 N +ATOM 107 NH2 ARG A 5 -11.241 -6.980 -0.219 1.00 2.70 N +ATOM 108 H ARG A 5 -6.602 -1.399 -0.046 1.00 0.24 H +ATOM 109 HA ARG A 5 -4.978 -3.449 0.873 1.00 0.37 H +ATOM 110 HB2 ARG A 5 -6.429 -3.141 -1.753 1.00 0.92 H +ATOM 111 HB3 ARG A 5 -5.607 -4.620 -1.286 1.00 0.72 H +ATOM 112 HG2 ARG A 5 -7.065 -4.817 0.662 1.00 1.29 H +ATOM 113 HG3 ARG A 5 -7.908 -3.342 0.175 1.00 1.42 H +ATOM 114 HD2 ARG A 5 -8.655 -4.378 -1.862 1.00 1.52 H +ATOM 115 HD3 ARG A 5 -7.664 -5.802 -1.552 1.00 0.93 H +ATOM 116 HE ARG A 5 -9.433 -5.484 0.590 1.00 2.03 H +ATOM 117 HH11 ARG A 5 -9.527 -6.244 -2.829 1.00 1.37 H +ATOM 118 HH12 ARG A 5 -10.936 -7.243 -2.698 1.00 1.73 H +ATOM 119 HH21 ARG A 5 -11.272 -6.807 0.773 1.00 3.26 H +ATOM 120 HH22 ARG A 5 -11.931 -7.583 -0.644 1.00 2.93 H +ATOM 121 N TRP A 6 -3.848 -2.191 -1.961 1.00 0.21 N +ATOM 122 CA TRP A 6 -2.669 -2.045 -2.804 1.00 0.27 C +ATOM 123 C TRP A 6 -1.709 -1.042 -2.175 1.00 0.22 C +ATOM 124 O TRP A 6 -0.491 -1.157 -2.309 1.00 0.26 O +ATOM 125 CB TRP A 6 -3.088 -1.589 -4.205 1.00 0.34 C +ATOM 126 CG TRP A 6 -4.389 -2.187 -4.639 1.00 0.35 C +ATOM 127 CD1 TRP A 6 -4.684 -3.516 -4.755 1.00 0.43 C +ATOM 128 CD2 TRP A 6 -5.579 -1.477 -5.005 1.00 0.34 C +ATOM 129 NE1 TRP A 6 -5.985 -3.675 -5.150 1.00 0.49 N +ATOM 130 CE2 TRP A 6 -6.555 -2.439 -5.319 1.00 0.43 C +ATOM 131 CE3 TRP A 6 -5.917 -0.119 -5.097 1.00 0.32 C +ATOM 132 CZ2 TRP A 6 -7.846 -2.087 -5.713 1.00 0.48 C +ATOM 133 CZ3 TRP A 6 -7.197 0.224 -5.490 1.00 0.37 C +ATOM 134 CH2 TRP A 6 -8.146 -0.757 -5.794 1.00 0.44 C +ATOM 135 H TRP A 6 -4.695 -1.794 -2.256 1.00 0.19 H +ATOM 136 HA TRP A 6 -2.184 -3.010 -2.874 1.00 0.34 H +ATOM 137 HB2 TRP A 6 -3.194 -0.513 -4.211 1.00 0.34 H +ATOM 138 HB3 TRP A 6 -2.332 -1.880 -4.918 1.00 0.47 H +ATOM 139 HD1 TRP A 6 -3.990 -4.315 -4.544 1.00 0.48 H +ATOM 140 HE1 TRP A 6 -6.433 -4.534 -5.294 1.00 0.58 H +ATOM 141 HE3 TRP A 6 -5.200 0.656 -4.866 1.00 0.32 H +ATOM 142 HZ2 TRP A 6 -8.592 -2.829 -5.951 1.00 0.57 H +ATOM 143 HZ3 TRP A 6 -7.477 1.264 -5.568 1.00 0.39 H +ATOM 144 HH2 TRP A 6 -9.135 -0.443 -6.099 1.00 0.50 H +ATOM 145 N TRP A 7 -2.292 -0.070 -1.476 1.00 0.17 N +ATOM 146 CA TRP A 7 -1.552 0.942 -0.722 1.00 0.18 C +ATOM 147 C TRP A 7 -0.516 0.297 0.204 1.00 0.16 C +ATOM 148 O TRP A 7 0.657 0.671 0.199 1.00 0.19 O +ATOM 149 CB TRP A 7 -2.564 1.753 0.093 1.00 0.20 C +ATOM 150 CG TRP A 7 -1.986 2.837 0.942 1.00 0.34 C +ATOM 151 CD1 TRP A 7 -1.473 2.713 2.201 1.00 0.44 C +ATOM 152 CD2 TRP A 7 -1.905 4.220 0.607 1.00 0.51 C +ATOM 153 NE1 TRP A 7 -1.066 3.937 2.664 1.00 0.62 N +ATOM 154 CE2 TRP A 7 -1.323 4.879 1.702 1.00 0.65 C +ATOM 155 CE3 TRP A 7 -2.263 4.964 -0.519 1.00 0.62 C +ATOM 156 CZ2 TRP A 7 -1.094 6.250 1.705 1.00 0.85 C +ATOM 157 CZ3 TRP A 7 -2.037 6.327 -0.516 1.00 0.81 C +ATOM 158 CH2 TRP A 7 -1.458 6.959 0.590 1.00 0.91 C +ATOM 159 H TRP A 7 -3.272 -0.021 -1.474 1.00 0.17 H +ATOM 160 HA TRP A 7 -1.051 1.596 -1.422 1.00 0.25 H +ATOM 161 HB2 TRP A 7 -3.264 2.213 -0.587 1.00 0.28 H +ATOM 162 HB3 TRP A 7 -3.105 1.080 0.745 1.00 0.20 H +ATOM 163 HD1 TRP A 7 -1.398 1.778 2.737 1.00 0.45 H +ATOM 164 HE1 TRP A 7 -0.659 4.112 3.539 1.00 0.74 H +ATOM 165 HE3 TRP A 7 -2.712 4.492 -1.380 1.00 0.59 H +ATOM 166 HZ2 TRP A 7 -0.652 6.750 2.550 1.00 0.97 H +ATOM 167 HZ3 TRP A 7 -2.313 6.919 -1.376 1.00 0.92 H +ATOM 168 HH2 TRP A 7 -1.302 8.028 0.550 1.00 1.07 H +ATOM 169 N ARG A 8 -0.963 -0.684 0.984 1.00 0.16 N +ATOM 170 CA ARG A 8 -0.107 -1.348 1.962 1.00 0.22 C +ATOM 171 C ARG A 8 1.015 -2.121 1.277 1.00 0.20 C +ATOM 172 O ARG A 8 2.143 -2.172 1.777 1.00 0.23 O +ATOM 173 CB ARG A 8 -0.926 -2.302 2.835 1.00 0.36 C +ATOM 174 CG ARG A 8 -2.069 -1.631 3.585 1.00 0.93 C +ATOM 175 CD ARG A 8 -2.804 -2.611 4.486 1.00 1.11 C +ATOM 176 NE ARG A 8 -3.340 -3.746 3.738 1.00 1.71 N +ATOM 177 CZ ARG A 8 -4.217 -4.618 4.228 1.00 2.38 C +ATOM 178 NH1 ARG A 8 -4.676 -4.485 5.470 1.00 2.43 N +ATOM 179 NH2 ARG A 8 -4.629 -5.628 3.470 1.00 3.45 N +ATOM 180 H ARG A 8 -1.902 -0.961 0.903 1.00 0.16 H +ATOM 181 HA ARG A 8 0.327 -0.585 2.591 1.00 0.28 H +ATOM 182 HB2 ARG A 8 -1.346 -3.077 2.207 1.00 1.17 H +ATOM 183 HB3 ARG A 8 -0.269 -2.755 3.560 1.00 1.04 H +ATOM 184 HG2 ARG A 8 -1.673 -0.830 4.190 1.00 1.48 H +ATOM 185 HG3 ARG A 8 -2.767 -1.229 2.862 1.00 1.64 H +ATOM 186 HD2 ARG A 8 -2.118 -2.977 5.233 1.00 1.70 H +ATOM 187 HD3 ARG A 8 -3.621 -2.093 4.970 1.00 1.56 H +ATOM 188 HE ARG A 8 -3.019 -3.867 2.819 1.00 2.17 H +ATOM 189 HH11 ARG A 8 -4.363 -3.720 6.051 1.00 2.23 H +ATOM 190 HH12 ARG A 8 -5.336 -5.153 5.842 1.00 3.07 H +ATOM 191 HH21 ARG A 8 -4.272 -5.733 2.531 1.00 3.87 H +ATOM 192 HH22 ARG A 8 -5.292 -6.298 3.824 1.00 4.01 H +ATOM 193 N ARG A 9 0.701 -2.720 0.134 1.00 0.21 N +ATOM 194 CA ARG A 9 1.673 -3.524 -0.596 1.00 0.25 C +ATOM 195 C ARG A 9 2.719 -2.637 -1.260 1.00 0.21 C +ATOM 196 O ARG A 9 3.884 -3.012 -1.362 1.00 0.26 O +ATOM 197 CB ARG A 9 0.973 -4.434 -1.608 1.00 0.33 C +ATOM 198 CG ARG A 9 0.153 -5.518 -0.925 1.00 1.21 C +ATOM 199 CD ARG A 9 -0.484 -6.490 -1.907 1.00 1.46 C +ATOM 200 NE ARG A 9 -1.131 -7.596 -1.198 1.00 2.08 N +ATOM 201 CZ ARG A 9 -2.048 -8.409 -1.726 1.00 2.69 C +ATOM 202 NH1 ARG A 9 -2.461 -8.248 -2.977 1.00 2.94 N +ATOM 203 NH2 ARG A 9 -2.543 -9.400 -0.993 1.00 3.48 N +ATOM 204 H ARG A 9 -0.202 -2.606 -0.234 1.00 0.22 H +ATOM 205 HA ARG A 9 2.174 -4.147 0.125 1.00 0.30 H +ATOM 206 HB2 ARG A 9 0.320 -3.837 -2.221 1.00 0.74 H +ATOM 207 HB3 ARG A 9 1.715 -4.909 -2.234 1.00 0.93 H +ATOM 208 HG2 ARG A 9 0.797 -6.077 -0.264 1.00 1.80 H +ATOM 209 HG3 ARG A 9 -0.627 -5.048 -0.348 1.00 1.91 H +ATOM 210 HD2 ARG A 9 -1.223 -5.962 -2.493 1.00 1.70 H +ATOM 211 HD3 ARG A 9 0.281 -6.886 -2.556 1.00 1.90 H +ATOM 212 HE ARG A 9 -0.854 -7.747 -0.261 1.00 2.43 H +ATOM 213 HH11 ARG A 9 -2.084 -7.509 -3.549 1.00 2.79 H +ATOM 214 HH12 ARG A 9 -3.154 -8.870 -3.364 1.00 3.57 H +ATOM 215 HH21 ARG A 9 -2.215 -9.544 -0.053 1.00 3.76 H +ATOM 216 HH22 ARG A 9 -3.260 -10.002 -1.365 1.00 3.99 H +ATOM 217 N TRP A 10 2.299 -1.452 -1.690 1.00 0.18 N +ATOM 218 CA TRP A 10 3.225 -0.449 -2.209 1.00 0.18 C +ATOM 219 C TRP A 10 4.221 -0.030 -1.123 1.00 0.15 C +ATOM 220 O TRP A 10 5.418 0.137 -1.383 1.00 0.15 O +ATOM 221 CB TRP A 10 2.437 0.769 -2.732 1.00 0.24 C +ATOM 222 CG TRP A 10 3.088 2.092 -2.446 1.00 0.27 C +ATOM 223 CD1 TRP A 10 2.863 2.888 -1.360 1.00 0.32 C +ATOM 224 CD2 TRP A 10 4.061 2.777 -3.245 1.00 0.33 C +ATOM 225 NE1 TRP A 10 3.647 4.008 -1.423 1.00 0.39 N +ATOM 226 CE2 TRP A 10 4.386 3.969 -2.569 1.00 0.39 C +ATOM 227 CE3 TRP A 10 4.695 2.501 -4.461 1.00 0.39 C +ATOM 228 CZ2 TRP A 10 5.315 4.881 -3.068 1.00 0.48 C +ATOM 229 CZ3 TRP A 10 5.613 3.407 -4.956 1.00 0.49 C +ATOM 230 CH2 TRP A 10 5.917 4.585 -4.258 1.00 0.53 C +ATOM 231 H TRP A 10 1.336 -1.250 -1.667 1.00 0.20 H +ATOM 232 HA TRP A 10 3.770 -0.891 -3.027 1.00 0.19 H +ATOM 233 HB2 TRP A 10 2.326 0.681 -3.803 1.00 0.29 H +ATOM 234 HB3 TRP A 10 1.458 0.776 -2.274 1.00 0.27 H +ATOM 235 HD1 TRP A 10 2.179 2.649 -0.564 1.00 0.36 H +ATOM 236 HE1 TRP A 10 3.669 4.722 -0.758 1.00 0.45 H +ATOM 237 HE3 TRP A 10 4.476 1.601 -5.014 1.00 0.39 H +ATOM 238 HZ2 TRP A 10 5.566 5.791 -2.540 1.00 0.54 H +ATOM 239 HZ3 TRP A 10 6.112 3.211 -5.896 1.00 0.57 H +ATOM 240 HH2 TRP A 10 6.641 5.264 -4.683 1.00 0.62 H +ATOM 241 N TRP A 11 3.711 0.118 0.092 1.00 0.16 N +ATOM 242 CA TRP A 11 4.500 0.596 1.223 1.00 0.17 C +ATOM 243 C TRP A 11 5.684 -0.332 1.509 1.00 0.14 C +ATOM 244 O TRP A 11 6.838 0.096 1.462 1.00 0.18 O +ATOM 245 CB TRP A 11 3.597 0.714 2.456 1.00 0.23 C +ATOM 246 CG TRP A 11 3.962 1.843 3.370 1.00 0.36 C +ATOM 247 CD1 TRP A 11 3.232 2.970 3.611 1.00 0.48 C +ATOM 248 CD2 TRP A 11 5.142 1.954 4.161 1.00 0.43 C +ATOM 249 NE1 TRP A 11 3.892 3.779 4.502 1.00 0.61 N +ATOM 250 CE2 TRP A 11 5.069 3.171 4.860 1.00 0.58 C +ATOM 251 CE3 TRP A 11 6.253 1.137 4.346 1.00 0.44 C +ATOM 252 CZ2 TRP A 11 6.072 3.588 5.734 1.00 0.71 C +ATOM 253 CZ3 TRP A 11 7.249 1.546 5.210 1.00 0.57 C +ATOM 254 CH2 TRP A 11 7.152 2.763 5.899 1.00 0.69 C +ATOM 255 H TRP A 11 2.763 -0.094 0.233 1.00 0.19 H +ATOM 256 HA TRP A 11 4.887 1.573 0.982 1.00 0.20 H +ATOM 257 HB2 TRP A 11 2.576 0.870 2.132 1.00 0.28 H +ATOM 258 HB3 TRP A 11 3.653 -0.204 3.020 1.00 0.24 H +ATOM 259 HD1 TRP A 11 2.275 3.183 3.155 1.00 0.51 H +ATOM 260 HE1 TRP A 11 3.571 4.650 4.831 1.00 0.72 H +ATOM 261 HE3 TRP A 11 6.343 0.201 3.814 1.00 0.37 H +ATOM 262 HZ2 TRP A 11 6.010 4.524 6.268 1.00 0.83 H +ATOM 263 HZ3 TRP A 11 8.115 0.919 5.364 1.00 0.61 H +ATOM 264 HH2 TRP A 11 7.955 3.043 6.565 1.00 0.80 H +ATOM 265 N ARG A 12 5.397 -1.603 1.782 1.00 0.16 N +ATOM 266 CA ARG A 12 6.434 -2.545 2.194 1.00 0.22 C +ATOM 267 C ARG A 12 7.446 -2.796 1.072 1.00 0.21 C +ATOM 268 O ARG A 12 8.622 -3.046 1.333 1.00 0.27 O +ATOM 269 CB ARG A 12 5.809 -3.866 2.667 1.00 0.33 C +ATOM 270 CG ARG A 12 6.836 -4.915 3.074 1.00 1.49 C +ATOM 271 CD ARG A 12 7.752 -4.412 4.185 1.00 1.87 C +ATOM 272 NE ARG A 12 7.083 -4.368 5.484 1.00 2.29 N +ATOM 273 CZ ARG A 12 7.287 -3.419 6.399 1.00 2.74 C +ATOM 274 NH1 ARG A 12 8.071 -2.386 6.131 1.00 3.00 N +ATOM 275 NH2 ARG A 12 6.703 -3.499 7.586 1.00 3.27 N +ATOM 276 H ARG A 12 4.471 -1.913 1.702 1.00 0.19 H +ATOM 277 HA ARG A 12 6.960 -2.099 3.025 1.00 0.27 H +ATOM 278 HB2 ARG A 12 5.176 -3.668 3.521 1.00 0.95 H +ATOM 279 HB3 ARG A 12 5.207 -4.274 1.869 1.00 0.86 H +ATOM 280 HG2 ARG A 12 6.314 -5.793 3.426 1.00 2.00 H +ATOM 281 HG3 ARG A 12 7.434 -5.171 2.215 1.00 2.03 H +ATOM 282 HD2 ARG A 12 8.603 -5.072 4.256 1.00 2.25 H +ATOM 283 HD3 ARG A 12 8.090 -3.418 3.933 1.00 1.95 H +ATOM 284 HE ARG A 12 6.471 -5.113 5.701 1.00 2.50 H +ATOM 285 HH11 ARG A 12 8.521 -2.308 5.240 1.00 2.91 H +ATOM 286 HH12 ARG A 12 8.224 -1.673 6.821 1.00 3.51 H +ATOM 287 HH21 ARG A 12 6.103 -4.277 7.808 1.00 3.44 H +ATOM 288 HH22 ARG A 12 6.869 -2.784 8.278 1.00 3.66 H +ATOM 289 N ARG A 13 6.989 -2.740 -0.172 1.00 0.18 N +ATOM 290 CA ARG A 13 7.873 -2.953 -1.310 1.00 0.22 C +ATOM 291 C ARG A 13 8.803 -1.761 -1.524 1.00 0.21 C +ATOM 292 O ARG A 13 10.024 -1.900 -1.456 1.00 0.25 O +ATOM 293 CB ARG A 13 7.076 -3.227 -2.586 1.00 0.28 C +ATOM 294 CG ARG A 13 6.304 -4.530 -2.549 1.00 0.93 C +ATOM 295 CD ARG A 13 5.536 -4.757 -3.840 1.00 1.38 C +ATOM 296 NE ARG A 13 4.743 -5.982 -3.799 1.00 1.86 N +ATOM 297 CZ ARG A 13 3.697 -6.221 -4.592 1.00 2.76 C +ATOM 298 NH1 ARG A 13 3.297 -5.315 -5.481 1.00 3.47 N +ATOM 299 NH2 ARG A 13 3.037 -7.366 -4.481 1.00 3.35 N +ATOM 300 H ARG A 13 6.041 -2.551 -0.327 1.00 0.17 H +ATOM 301 HA ARG A 13 8.475 -3.822 -1.090 1.00 0.28 H +ATOM 302 HB2 ARG A 13 6.375 -2.419 -2.739 1.00 0.66 H +ATOM 303 HB3 ARG A 13 7.761 -3.259 -3.425 1.00 0.82 H +ATOM 304 HG2 ARG A 13 7.000 -5.343 -2.404 1.00 1.57 H +ATOM 305 HG3 ARG A 13 5.608 -4.497 -1.725 1.00 1.64 H +ATOM 306 HD2 ARG A 13 4.877 -3.918 -4.003 1.00 2.01 H +ATOM 307 HD3 ARG A 13 6.240 -4.824 -4.656 1.00 1.74 H +ATOM 308 HE ARG A 13 5.005 -6.666 -3.146 1.00 1.99 H +ATOM 309 HH11 ARG A 13 3.776 -4.430 -5.566 1.00 3.38 H +ATOM 310 HH12 ARG A 13 2.519 -5.515 -6.083 1.00 4.31 H +ATOM 311 HH21 ARG A 13 3.322 -8.051 -3.804 1.00 3.32 H +ATOM 312 HH22 ARG A 13 2.240 -7.551 -5.074 1.00 4.06 H +ATOM 313 N TRP A 14 8.225 -0.595 -1.793 1.00 0.20 N +ATOM 314 CA TRP A 14 9.009 0.573 -2.169 1.00 0.24 C +ATOM 315 C TRP A 14 9.755 1.160 -0.973 1.00 0.21 C +ATOM 316 O TRP A 14 10.978 1.294 -1.001 1.00 0.27 O +ATOM 317 CB TRP A 14 8.112 1.631 -2.809 1.00 0.31 C +ATOM 318 CG TRP A 14 8.876 2.662 -3.575 1.00 0.42 C +ATOM 319 CD1 TRP A 14 9.202 2.620 -4.900 1.00 0.54 C +ATOM 320 CD2 TRP A 14 9.413 3.887 -3.065 1.00 0.48 C +ATOM 321 NE1 TRP A 14 9.907 3.742 -5.245 1.00 0.64 N +ATOM 322 CE2 TRP A 14 10.050 4.535 -4.136 1.00 0.60 C +ATOM 323 CE3 TRP A 14 9.415 4.500 -1.806 1.00 0.49 C +ATOM 324 CZ2 TRP A 14 10.682 5.764 -3.989 1.00 0.70 C +ATOM 325 CZ3 TRP A 14 10.045 5.719 -1.662 1.00 0.62 C +ATOM 326 CH2 TRP A 14 10.672 6.339 -2.749 1.00 0.71 C +ATOM 327 H TRP A 14 7.247 -0.517 -1.729 1.00 0.19 H +ATOM 328 HA TRP A 14 9.737 0.254 -2.897 1.00 0.30 H +ATOM 329 HB2 TRP A 14 7.426 1.148 -3.488 1.00 0.37 H +ATOM 330 HB3 TRP A 14 7.550 2.137 -2.037 1.00 0.26 H +ATOM 331 HD1 TRP A 14 8.935 1.813 -5.567 1.00 0.59 H +ATOM 332 HE1 TRP A 14 10.253 3.945 -6.140 1.00 0.74 H +ATOM 333 HE3 TRP A 14 8.935 4.036 -0.954 1.00 0.44 H +ATOM 334 HZ2 TRP A 14 11.168 6.257 -4.813 1.00 0.80 H +ATOM 335 HZ3 TRP A 14 10.061 6.206 -0.698 1.00 0.67 H +ATOM 336 HH2 TRP A 14 11.155 7.289 -2.592 1.00 0.80 H +ATOM 337 N ARG A 15 9.017 1.512 0.071 1.00 0.20 N +ATOM 338 CA ARG A 15 9.607 2.118 1.258 1.00 0.22 C +ATOM 339 C ARG A 15 10.378 1.083 2.063 1.00 0.26 C +ATOM 340 O ARG A 15 11.575 1.240 2.310 1.00 0.44 O +ATOM 341 CB ARG A 15 8.534 2.758 2.144 1.00 0.41 C +ATOM 342 CG ARG A 15 8.009 4.099 1.649 1.00 0.57 C +ATOM 343 CD ARG A 15 6.880 3.947 0.641 1.00 0.40 C +ATOM 344 NE ARG A 15 6.353 5.245 0.228 1.00 0.46 N +ATOM 345 CZ ARG A 15 5.384 5.898 0.872 1.00 0.82 C +ATOM 346 NH1 ARG A 15 4.825 5.371 1.960 1.00 1.35 N +ATOM 347 NH2 ARG A 15 4.985 7.083 0.436 1.00 0.88 N +ATOM 348 H ARG A 15 8.056 1.338 0.053 1.00 0.25 H +ATOM 349 HA ARG A 15 10.295 2.886 0.932 1.00 0.28 H +ATOM 350 HB2 ARG A 15 7.697 2.080 2.213 1.00 0.94 H +ATOM 351 HB3 ARG A 15 8.945 2.902 3.129 1.00 1.01 H +ATOM 352 HG2 ARG A 15 7.640 4.665 2.494 1.00 1.12 H +ATOM 353 HG3 ARG A 15 8.821 4.639 1.186 1.00 1.13 H +ATOM 354 HD2 ARG A 15 7.250 3.422 -0.227 1.00 0.45 H +ATOM 355 HD3 ARG A 15 6.085 3.376 1.096 1.00 0.45 H +ATOM 356 HE ARG A 15 6.756 5.667 -0.575 1.00 0.63 H +ATOM 357 HH11 ARG A 15 5.124 4.477 2.301 1.00 1.40 H +ATOM 358 HH12 ARG A 15 4.107 5.876 2.462 1.00 1.76 H +ATOM 359 HH21 ARG A 15 5.413 7.493 -0.381 1.00 0.77 H +ATOM 360 HH22 ARG A 15 4.260 7.578 0.914 1.00 1.22 H +ATOM 361 N ARG A 16 9.667 0.027 2.451 1.00 0.40 N +ATOM 362 CA ARG A 16 10.224 -1.055 3.258 1.00 0.55 C +ATOM 363 C ARG A 16 10.676 -0.536 4.621 1.00 1.46 C +ATOM 364 O ARG A 16 9.804 -0.292 5.475 1.00 2.20 O +ATOM 365 CB ARG A 16 11.380 -1.730 2.527 1.00 1.14 C +ATOM 366 CG ARG A 16 11.842 -3.016 3.189 1.00 2.07 C +ATOM 367 CD ARG A 16 12.933 -3.700 2.387 1.00 2.76 C +ATOM 368 NE ARG A 16 13.314 -4.978 2.978 1.00 3.02 N +ATOM 369 CZ ARG A 16 14.159 -5.837 2.421 1.00 3.81 C +ATOM 370 NH1 ARG A 16 14.753 -5.551 1.263 1.00 4.43 N +ATOM 371 NH2 ARG A 16 14.424 -6.975 3.041 1.00 4.37 N +ATOM 372 OXT ARG A 16 11.893 -0.378 4.837 1.00 2.24 O +ATOM 373 H ARG A 16 8.727 -0.029 2.180 1.00 0.55 H +ATOM 374 HA ARG A 16 9.439 -1.783 3.412 1.00 1.33 H +ATOM 375 HB2 ARG A 16 11.070 -1.959 1.517 1.00 1.66 H +ATOM 376 HB3 ARG A 16 12.215 -1.044 2.493 1.00 1.64 H +ATOM 377 HG2 ARG A 16 12.220 -2.790 4.177 1.00 2.52 H +ATOM 378 HG3 ARG A 16 10.998 -3.686 3.273 1.00 2.56 H +ATOM 379 HD2 ARG A 16 12.573 -3.873 1.384 1.00 3.30 H +ATOM 380 HD3 ARG A 16 13.803 -3.057 2.354 1.00 3.15 H +ATOM 381 HE ARG A 16 12.907 -5.214 3.847 1.00 2.98 H +ATOM 382 HH11 ARG A 16 14.563 -4.684 0.801 1.00 4.37 H +ATOM 383 HH12 ARG A 16 15.398 -6.206 0.849 1.00 5.17 H +ATOM 384 HH21 ARG A 16 13.989 -7.181 3.919 1.00 4.32 H +ATOM 385 HH22 ARG A 16 15.059 -7.644 2.629 1.00 5.07 H +TER 386 ARG A 16 +ENDMDL +MODEL 6 +ATOM 1 N ARG A 1 -12.697 1.525 0.892 1.00 0.94 N +ATOM 2 CA ARG A 1 -11.283 1.524 1.271 1.00 0.72 C +ATOM 3 C ARG A 1 -10.491 0.488 0.478 1.00 0.60 C +ATOM 4 O ARG A 1 -9.481 -0.033 0.945 1.00 0.64 O +ATOM 5 CB ARG A 1 -11.135 1.259 2.771 1.00 1.24 C +ATOM 6 CG ARG A 1 -11.483 2.458 3.638 1.00 1.81 C +ATOM 7 CD ARG A 1 -11.362 2.132 5.119 1.00 2.42 C +ATOM 8 NE ARG A 1 -12.466 1.300 5.593 1.00 3.29 N +ATOM 9 CZ ARG A 1 -12.489 0.690 6.781 1.00 4.10 C +ATOM 10 NH1 ARG A 1 -11.415 0.681 7.562 1.00 4.22 N +ATOM 11 NH2 ARG A 1 -13.583 0.057 7.178 1.00 5.01 N +ATOM 12 H ARG A 1 -13.315 0.914 1.351 1.00 1.36 H +ATOM 13 HA ARG A 1 -10.889 2.504 1.050 1.00 0.90 H +ATOM 14 HB2 ARG A 1 -11.786 0.443 3.047 1.00 1.52 H +ATOM 15 HB3 ARG A 1 -10.112 0.977 2.978 1.00 1.64 H +ATOM 16 HG2 ARG A 1 -10.807 3.269 3.405 1.00 2.17 H +ATOM 17 HG3 ARG A 1 -12.497 2.762 3.426 1.00 2.13 H +ATOM 18 HD2 ARG A 1 -10.435 1.604 5.283 1.00 2.35 H +ATOM 19 HD3 ARG A 1 -11.353 3.056 5.676 1.00 2.78 H +ATOM 20 HE ARG A 1 -13.259 1.223 5.003 1.00 3.48 H +ATOM 21 HH11 ARG A 1 -10.566 1.141 7.273 1.00 3.76 H +ATOM 22 HH12 ARG A 1 -11.448 0.213 8.449 1.00 4.94 H +ATOM 23 HH21 ARG A 1 -14.399 0.036 6.596 1.00 5.16 H +ATOM 24 HH22 ARG A 1 -13.604 -0.394 8.080 1.00 5.67 H +ATOM 25 N ARG A 2 -10.939 0.227 -0.742 1.00 0.54 N +ATOM 26 CA ARG A 2 -10.303 -0.753 -1.621 1.00 0.51 C +ATOM 27 C ARG A 2 -8.846 -0.397 -1.930 1.00 0.39 C +ATOM 28 O ARG A 2 -8.018 -1.275 -2.163 1.00 0.41 O +ATOM 29 CB ARG A 2 -11.114 -0.922 -2.916 1.00 0.59 C +ATOM 30 CG ARG A 2 -11.765 0.358 -3.444 1.00 1.27 C +ATOM 31 CD ARG A 2 -10.756 1.340 -4.026 1.00 2.13 C +ATOM 32 NE ARG A 2 -11.370 2.633 -4.336 1.00 2.80 N +ATOM 33 CZ ARG A 2 -10.943 3.455 -5.294 1.00 3.73 C +ATOM 34 NH1 ARG A 2 -9.918 3.108 -6.065 1.00 4.17 N +ATOM 35 NH2 ARG A 2 -11.559 4.615 -5.486 1.00 4.44 N +ATOM 36 H ARG A 2 -11.726 0.712 -1.065 1.00 0.59 H +ATOM 37 HA ARG A 2 -10.307 -1.694 -1.096 1.00 0.60 H +ATOM 38 HB2 ARG A 2 -10.453 -1.301 -3.684 1.00 0.87 H +ATOM 39 HB3 ARG A 2 -11.892 -1.648 -2.740 1.00 1.05 H +ATOM 40 HG2 ARG A 2 -12.468 0.096 -4.217 1.00 1.80 H +ATOM 41 HG3 ARG A 2 -12.292 0.839 -2.632 1.00 1.44 H +ATOM 42 HD2 ARG A 2 -9.961 1.493 -3.308 1.00 2.58 H +ATOM 43 HD3 ARG A 2 -10.344 0.922 -4.931 1.00 2.36 H +ATOM 44 HE ARG A 2 -12.145 2.907 -3.793 1.00 2.78 H +ATOM 45 HH11 ARG A 2 -9.462 2.229 -5.931 1.00 3.85 H +ATOM 46 HH12 ARG A 2 -9.594 3.729 -6.795 1.00 4.97 H +ATOM 47 HH21 ARG A 2 -12.345 4.867 -4.908 1.00 4.37 H +ATOM 48 HH22 ARG A 2 -11.251 5.244 -6.213 1.00 5.17 H +ATOM 49 N TRP A 3 -8.542 0.892 -1.926 1.00 0.34 N +ATOM 50 CA TRP A 3 -7.213 1.379 -2.291 1.00 0.29 C +ATOM 51 C TRP A 3 -6.164 1.028 -1.237 1.00 0.22 C +ATOM 52 O TRP A 3 -4.998 0.805 -1.566 1.00 0.20 O +ATOM 53 CB TRP A 3 -7.244 2.893 -2.541 1.00 0.42 C +ATOM 54 CG TRP A 3 -7.813 3.693 -1.405 1.00 0.53 C +ATOM 55 CD1 TRP A 3 -9.134 3.869 -1.102 1.00 0.60 C +ATOM 56 CD2 TRP A 3 -7.077 4.438 -0.428 1.00 0.65 C +ATOM 57 NE1 TRP A 3 -9.260 4.660 0.014 1.00 0.75 N +ATOM 58 CE2 TRP A 3 -8.012 5.027 0.443 1.00 0.79 C +ATOM 59 CE3 TRP A 3 -5.716 4.658 -0.199 1.00 0.67 C +ATOM 60 CZ2 TRP A 3 -7.630 5.823 1.520 1.00 0.95 C +ATOM 61 CZ3 TRP A 3 -5.338 5.447 0.869 1.00 0.83 C +ATOM 62 CH2 TRP A 3 -6.291 6.020 1.717 1.00 0.96 C +ATOM 63 H TRP A 3 -9.229 1.536 -1.664 1.00 0.39 H +ATOM 64 HA TRP A 3 -6.936 0.887 -3.210 1.00 0.31 H +ATOM 65 HB2 TRP A 3 -6.236 3.240 -2.715 1.00 0.44 H +ATOM 66 HB3 TRP A 3 -7.841 3.091 -3.422 1.00 0.48 H +ATOM 67 HD1 TRP A 3 -9.950 3.432 -1.659 1.00 0.57 H +ATOM 68 HE1 TRP A 3 -10.117 4.928 0.437 1.00 0.84 H +ATOM 69 HE3 TRP A 3 -4.966 4.222 -0.842 1.00 0.59 H +ATOM 70 HZ2 TRP A 3 -8.353 6.274 2.185 1.00 1.06 H +ATOM 71 HZ3 TRP A 3 -4.289 5.625 1.060 1.00 0.86 H +ATOM 72 HH2 TRP A 3 -5.949 6.628 2.543 1.00 1.10 H +ATOM 73 N ARG A 4 -6.586 0.965 0.024 1.00 0.25 N +ATOM 74 CA ARG A 4 -5.689 0.616 1.132 1.00 0.26 C +ATOM 75 C ARG A 4 -5.054 -0.756 0.928 1.00 0.20 C +ATOM 76 O ARG A 4 -3.957 -1.028 1.429 1.00 0.22 O +ATOM 77 CB ARG A 4 -6.432 0.669 2.465 1.00 0.39 C +ATOM 78 CG ARG A 4 -6.695 2.088 2.954 1.00 0.93 C +ATOM 79 CD ARG A 4 -5.402 2.778 3.376 1.00 0.78 C +ATOM 80 NE ARG A 4 -4.768 2.118 4.525 1.00 0.93 N +ATOM 81 CZ ARG A 4 -3.716 2.612 5.178 1.00 1.11 C +ATOM 82 NH1 ARG A 4 -3.212 3.789 4.831 1.00 1.09 N +ATOM 83 NH2 ARG A 4 -3.175 1.936 6.190 1.00 1.91 N +ATOM 84 H ARG A 4 -7.527 1.155 0.217 1.00 0.33 H +ATOM 85 HA ARG A 4 -4.904 1.351 1.148 1.00 0.29 H +ATOM 86 HB2 ARG A 4 -7.380 0.163 2.358 1.00 0.67 H +ATOM 87 HB3 ARG A 4 -5.840 0.159 3.207 1.00 0.82 H +ATOM 88 HG2 ARG A 4 -7.148 2.655 2.154 1.00 1.41 H +ATOM 89 HG3 ARG A 4 -7.366 2.051 3.799 1.00 1.45 H +ATOM 90 HD2 ARG A 4 -4.712 2.764 2.543 1.00 1.29 H +ATOM 91 HD3 ARG A 4 -5.620 3.803 3.637 1.00 1.06 H +ATOM 92 HE ARG A 4 -5.149 1.256 4.819 1.00 1.46 H +ATOM 93 HH11 ARG A 4 -3.623 4.313 4.081 1.00 1.34 H +ATOM 94 HH12 ARG A 4 -2.403 4.155 5.309 1.00 1.35 H +ATOM 95 HH21 ARG A 4 -3.554 1.043 6.467 1.00 2.46 H +ATOM 96 HH22 ARG A 4 -2.391 2.314 6.692 1.00 2.10 H +ATOM 97 N ARG A 5 -5.762 -1.623 0.218 1.00 0.22 N +ATOM 98 CA ARG A 5 -5.261 -2.952 -0.108 1.00 0.29 C +ATOM 99 C ARG A 5 -3.920 -2.864 -0.842 1.00 0.25 C +ATOM 100 O ARG A 5 -2.916 -3.411 -0.390 1.00 0.32 O +ATOM 101 CB ARG A 5 -6.278 -3.694 -0.979 1.00 0.37 C +ATOM 102 CG ARG A 5 -5.860 -5.110 -1.342 1.00 0.90 C +ATOM 103 CD ARG A 5 -6.738 -5.696 -2.435 1.00 0.89 C +ATOM 104 NE ARG A 5 -8.149 -5.780 -2.054 1.00 1.49 N +ATOM 105 CZ ARG A 5 -8.958 -6.772 -2.436 1.00 1.77 C +ATOM 106 NH1 ARG A 5 -8.484 -7.777 -3.166 1.00 1.45 N +ATOM 107 NH2 ARG A 5 -10.238 -6.762 -2.092 1.00 2.70 N +ATOM 108 H ARG A 5 -6.649 -1.354 -0.107 1.00 0.24 H +ATOM 109 HA ARG A 5 -5.121 -3.495 0.815 1.00 0.37 H +ATOM 110 HB2 ARG A 5 -7.217 -3.744 -0.451 1.00 0.92 H +ATOM 111 HB3 ARG A 5 -6.415 -3.139 -1.894 1.00 0.72 H +ATOM 112 HG2 ARG A 5 -4.838 -5.092 -1.691 1.00 1.29 H +ATOM 113 HG3 ARG A 5 -5.930 -5.732 -0.462 1.00 1.42 H +ATOM 114 HD2 ARG A 5 -6.656 -5.073 -3.312 1.00 1.52 H +ATOM 115 HD3 ARG A 5 -6.381 -6.690 -2.669 1.00 0.93 H +ATOM 116 HE ARG A 5 -8.513 -5.050 -1.504 1.00 2.03 H +ATOM 117 HH11 ARG A 5 -7.520 -7.792 -3.431 1.00 1.37 H +ATOM 118 HH12 ARG A 5 -9.093 -8.529 -3.457 1.00 1.73 H +ATOM 119 HH21 ARG A 5 -10.610 -6.004 -1.542 1.00 3.26 H +ATOM 120 HH22 ARG A 5 -10.845 -7.518 -2.377 1.00 2.93 H +ATOM 121 N TRP A 6 -3.914 -2.159 -1.969 1.00 0.21 N +ATOM 122 CA TRP A 6 -2.709 -2.013 -2.786 1.00 0.27 C +ATOM 123 C TRP A 6 -1.716 -1.076 -2.105 1.00 0.22 C +ATOM 124 O TRP A 6 -0.501 -1.233 -2.232 1.00 0.26 O +ATOM 125 CB TRP A 6 -3.070 -1.468 -4.168 1.00 0.34 C +ATOM 126 CG TRP A 6 -4.331 -2.053 -4.712 1.00 0.35 C +ATOM 127 CD1 TRP A 6 -4.594 -3.373 -4.930 1.00 0.43 C +ATOM 128 CD2 TRP A 6 -5.505 -1.335 -5.116 1.00 0.34 C +ATOM 129 NE1 TRP A 6 -5.862 -3.524 -5.422 1.00 0.49 N +ATOM 130 CE2 TRP A 6 -6.441 -2.288 -5.553 1.00 0.43 C +ATOM 131 CE3 TRP A 6 -5.856 0.020 -5.148 1.00 0.32 C +ATOM 132 CZ2 TRP A 6 -7.706 -1.933 -6.015 1.00 0.48 C +ATOM 133 CZ3 TRP A 6 -7.114 0.372 -5.608 1.00 0.37 C +ATOM 134 CH2 TRP A 6 -8.025 -0.602 -6.036 1.00 0.44 C +ATOM 135 H TRP A 6 -4.741 -1.722 -2.262 1.00 0.19 H +ATOM 136 HA TRP A 6 -2.257 -2.986 -2.894 1.00 0.34 H +ATOM 137 HB2 TRP A 6 -3.198 -0.398 -4.105 1.00 0.34 H +ATOM 138 HB3 TRP A 6 -2.269 -1.692 -4.858 1.00 0.47 H +ATOM 139 HD1 TRP A 6 -3.901 -4.174 -4.727 1.00 0.48 H +ATOM 140 HE1 TRP A 6 -6.283 -4.385 -5.649 1.00 0.58 H +ATOM 141 HE3 TRP A 6 -5.164 0.782 -4.820 1.00 0.32 H +ATOM 142 HZ2 TRP A 6 -8.420 -2.672 -6.347 1.00 0.57 H +ATOM 143 HZ3 TRP A 6 -7.404 1.412 -5.642 1.00 0.39 H +ATOM 144 HH2 TRP A 6 -8.994 -0.281 -6.387 1.00 0.50 H +ATOM 145 N TRP A 7 -2.267 -0.110 -1.374 1.00 0.17 N +ATOM 146 CA TRP A 7 -1.493 0.878 -0.621 1.00 0.18 C +ATOM 147 C TRP A 7 -0.417 0.222 0.245 1.00 0.16 C +ATOM 148 O TRP A 7 0.763 0.564 0.153 1.00 0.19 O +ATOM 149 CB TRP A 7 -2.468 1.670 0.251 1.00 0.20 C +ATOM 150 CG TRP A 7 -1.845 2.715 1.124 1.00 0.34 C +ATOM 151 CD1 TRP A 7 -1.297 2.532 2.358 1.00 0.44 C +ATOM 152 CD2 TRP A 7 -1.742 4.113 0.842 1.00 0.51 C +ATOM 153 NE1 TRP A 7 -0.856 3.728 2.861 1.00 0.62 N +ATOM 154 CE2 TRP A 7 -1.117 4.714 1.950 1.00 0.65 C +ATOM 155 CE3 TRP A 7 -2.113 4.914 -0.239 1.00 0.62 C +ATOM 156 CZ2 TRP A 7 -0.860 6.077 2.009 1.00 0.85 C +ATOM 157 CZ3 TRP A 7 -1.856 6.270 -0.181 1.00 0.81 C +ATOM 158 CH2 TRP A 7 -1.235 6.841 0.939 1.00 0.91 C +ATOM 159 H TRP A 7 -3.248 -0.047 -1.349 1.00 0.17 H +ATOM 160 HA TRP A 7 -1.025 1.550 -1.319 1.00 0.25 H +ATOM 161 HB2 TRP A 7 -3.179 2.164 -0.391 1.00 0.28 H +ATOM 162 HB3 TRP A 7 -3.000 0.978 0.891 1.00 0.20 H +ATOM 163 HD1 TRP A 7 -1.225 1.578 2.855 1.00 0.45 H +ATOM 164 HE1 TRP A 7 -0.423 3.856 3.737 1.00 0.74 H +ATOM 165 HE3 TRP A 7 -2.593 4.487 -1.108 1.00 0.59 H +ATOM 166 HZ2 TRP A 7 -0.389 6.527 2.866 1.00 0.97 H +ATOM 167 HZ3 TRP A 7 -2.138 6.907 -1.006 1.00 0.92 H +ATOM 168 HH2 TRP A 7 -1.053 7.903 0.944 1.00 1.07 H +ATOM 169 N ARG A 8 -0.831 -0.726 1.071 1.00 0.16 N +ATOM 170 CA ARG A 8 0.080 -1.367 2.012 1.00 0.22 C +ATOM 171 C ARG A 8 1.124 -2.213 1.283 1.00 0.20 C +ATOM 172 O ARG A 8 2.253 -2.351 1.753 1.00 0.23 O +ATOM 173 CB ARG A 8 -0.701 -2.218 3.017 1.00 0.36 C +ATOM 174 CG ARG A 8 -1.466 -3.371 2.391 1.00 0.93 C +ATOM 175 CD ARG A 8 -2.374 -4.048 3.405 1.00 1.11 C +ATOM 176 NE ARG A 8 -3.466 -3.172 3.836 1.00 1.71 N +ATOM 177 CZ ARG A 8 -4.326 -3.478 4.807 1.00 2.38 C +ATOM 178 NH1 ARG A 8 -4.195 -4.614 5.484 1.00 2.43 N +ATOM 179 NH2 ARG A 8 -5.315 -2.646 5.109 1.00 3.45 N +ATOM 180 H ARG A 8 -1.770 -1.003 1.046 1.00 0.16 H +ATOM 181 HA ARG A 8 0.592 -0.581 2.548 1.00 0.28 H +ATOM 182 HB2 ARG A 8 -0.009 -2.623 3.739 1.00 1.17 H +ATOM 183 HB3 ARG A 8 -1.408 -1.583 3.531 1.00 1.04 H +ATOM 184 HG2 ARG A 8 -2.068 -2.994 1.578 1.00 1.48 H +ATOM 185 HG3 ARG A 8 -0.760 -4.095 2.012 1.00 1.64 H +ATOM 186 HD2 ARG A 8 -2.794 -4.937 2.957 1.00 1.70 H +ATOM 187 HD3 ARG A 8 -1.786 -4.325 4.268 1.00 1.56 H +ATOM 188 HE ARG A 8 -3.575 -2.320 3.360 1.00 2.17 H +ATOM 189 HH11 ARG A 8 -3.449 -5.251 5.267 1.00 2.23 H +ATOM 190 HH12 ARG A 8 -4.840 -4.842 6.225 1.00 3.07 H +ATOM 191 HH21 ARG A 8 -5.420 -1.784 4.610 1.00 3.87 H +ATOM 192 HH22 ARG A 8 -5.971 -2.877 5.843 1.00 4.01 H +ATOM 193 N ARG A 9 0.747 -2.770 0.133 1.00 0.21 N +ATOM 194 CA ARG A 9 1.677 -3.556 -0.671 1.00 0.25 C +ATOM 195 C ARG A 9 2.755 -2.659 -1.259 1.00 0.21 C +ATOM 196 O ARG A 9 3.931 -3.023 -1.292 1.00 0.26 O +ATOM 197 CB ARG A 9 0.948 -4.295 -1.791 1.00 0.33 C +ATOM 198 CG ARG A 9 0.266 -5.573 -1.340 1.00 1.21 C +ATOM 199 CD ARG A 9 -0.344 -6.320 -2.518 1.00 1.46 C +ATOM 200 NE ARG A 9 0.631 -6.555 -3.588 1.00 2.08 N +ATOM 201 CZ ARG A 9 0.641 -7.631 -4.379 1.00 2.69 C +ATOM 202 NH1 ARG A 9 -0.218 -8.626 -4.184 1.00 2.94 N +ATOM 203 NH2 ARG A 9 1.534 -7.716 -5.355 1.00 3.48 N +ATOM 204 H ARG A 9 -0.168 -2.637 -0.186 1.00 0.22 H +ATOM 205 HA ARG A 9 2.143 -4.280 -0.024 1.00 0.30 H +ATOM 206 HB2 ARG A 9 0.196 -3.642 -2.199 1.00 0.74 H +ATOM 207 HB3 ARG A 9 1.656 -4.543 -2.566 1.00 0.93 H +ATOM 208 HG2 ARG A 9 0.995 -6.210 -0.859 1.00 1.80 H +ATOM 209 HG3 ARG A 9 -0.516 -5.324 -0.639 1.00 1.91 H +ATOM 210 HD2 ARG A 9 -0.720 -7.271 -2.170 1.00 1.70 H +ATOM 211 HD3 ARG A 9 -1.159 -5.731 -2.910 1.00 1.90 H +ATOM 212 HE ARG A 9 1.307 -5.855 -3.743 1.00 2.43 H +ATOM 213 HH11 ARG A 9 -0.884 -8.581 -3.437 1.00 2.79 H +ATOM 214 HH12 ARG A 9 -0.208 -9.432 -4.793 1.00 3.57 H +ATOM 215 HH21 ARG A 9 2.195 -6.973 -5.498 1.00 3.76 H +ATOM 216 HH22 ARG A 9 1.554 -8.523 -5.955 1.00 3.99 H +ATOM 217 N TRP A 10 2.338 -1.488 -1.723 1.00 0.18 N +ATOM 218 CA TRP A 10 3.261 -0.487 -2.243 1.00 0.18 C +ATOM 219 C TRP A 10 4.237 -0.031 -1.162 1.00 0.15 C +ATOM 220 O TRP A 10 5.446 0.059 -1.397 1.00 0.15 O +ATOM 221 CB TRP A 10 2.476 0.712 -2.793 1.00 0.24 C +ATOM 222 CG TRP A 10 3.226 2.013 -2.725 1.00 0.27 C +ATOM 223 CD1 TRP A 10 3.069 2.995 -1.788 1.00 0.32 C +ATOM 224 CD2 TRP A 10 4.256 2.467 -3.611 1.00 0.33 C +ATOM 225 NE1 TRP A 10 3.933 4.032 -2.040 1.00 0.39 N +ATOM 226 CE2 TRP A 10 4.671 3.733 -3.154 1.00 0.39 C +ATOM 227 CE3 TRP A 10 4.864 1.930 -4.746 1.00 0.39 C +ATOM 228 CZ2 TRP A 10 5.670 4.463 -3.792 1.00 0.48 C +ATOM 229 CZ3 TRP A 10 5.853 2.659 -5.381 1.00 0.49 C +ATOM 230 CH2 TRP A 10 6.248 3.913 -4.903 1.00 0.53 C +ATOM 231 H TRP A 10 1.372 -1.288 -1.709 1.00 0.20 H +ATOM 232 HA TRP A 10 3.819 -0.940 -3.047 1.00 0.19 H +ATOM 233 HB2 TRP A 10 2.235 0.524 -3.828 1.00 0.29 H +ATOM 234 HB3 TRP A 10 1.562 0.823 -2.229 1.00 0.27 H +ATOM 235 HD1 TRP A 10 2.364 2.945 -0.971 1.00 0.36 H +ATOM 236 HE1 TRP A 10 4.004 4.854 -1.511 1.00 0.45 H +ATOM 237 HE3 TRP A 10 4.574 0.964 -5.127 1.00 0.39 H +ATOM 238 HZ2 TRP A 10 5.990 5.430 -3.429 1.00 0.54 H +ATOM 239 HZ3 TRP A 10 6.333 2.260 -6.262 1.00 0.57 H +ATOM 240 HH2 TRP A 10 7.024 4.446 -5.432 1.00 0.62 H +ATOM 241 N TRP A 11 3.690 0.256 0.014 1.00 0.16 N +ATOM 242 CA TRP A 11 4.465 0.740 1.144 1.00 0.17 C +ATOM 243 C TRP A 11 5.627 -0.199 1.436 1.00 0.14 C +ATOM 244 O TRP A 11 6.789 0.193 1.327 1.00 0.18 O +ATOM 245 CB TRP A 11 3.555 0.863 2.375 1.00 0.23 C +ATOM 246 CG TRP A 11 4.006 1.883 3.385 1.00 0.36 C +ATOM 247 CD1 TRP A 11 3.341 3.018 3.751 1.00 0.48 C +ATOM 248 CD2 TRP A 11 5.215 1.862 4.147 1.00 0.43 C +ATOM 249 NE1 TRP A 11 4.065 3.702 4.701 1.00 0.61 N +ATOM 250 CE2 TRP A 11 5.222 3.010 4.961 1.00 0.58 C +ATOM 251 CE3 TRP A 11 6.288 0.981 4.219 1.00 0.44 C +ATOM 252 CZ2 TRP A 11 6.270 3.290 5.838 1.00 0.71 C +ATOM 253 CZ3 TRP A 11 7.325 1.257 5.083 1.00 0.57 C +ATOM 254 CH2 TRP A 11 7.312 2.400 5.885 1.00 0.69 C +ATOM 255 H TRP A 11 2.718 0.147 0.118 1.00 0.19 H +ATOM 256 HA TRP A 11 4.862 1.710 0.898 1.00 0.20 H +ATOM 257 HB2 TRP A 11 2.562 1.139 2.049 1.00 0.28 H +ATOM 258 HB3 TRP A 11 3.510 -0.098 2.869 1.00 0.24 H +ATOM 259 HD1 TRP A 11 2.383 3.318 3.350 1.00 0.51 H +ATOM 260 HE1 TRP A 11 3.795 4.549 5.127 1.00 0.72 H +ATOM 261 HE3 TRP A 11 6.314 0.097 3.597 1.00 0.37 H +ATOM 262 HZ2 TRP A 11 6.272 4.169 6.463 1.00 0.83 H +ATOM 263 HZ3 TRP A 11 8.163 0.581 5.148 1.00 0.61 H +ATOM 264 HH2 TRP A 11 8.147 2.575 6.544 1.00 0.80 H +ATOM 265 N ARG A 12 5.309 -1.441 1.772 1.00 0.16 N +ATOM 266 CA ARG A 12 6.321 -2.399 2.185 1.00 0.22 C +ATOM 267 C ARG A 12 7.305 -2.698 1.051 1.00 0.21 C +ATOM 268 O ARG A 12 8.461 -3.033 1.299 1.00 0.27 O +ATOM 269 CB ARG A 12 5.667 -3.689 2.684 1.00 0.33 C +ATOM 270 CG ARG A 12 6.651 -4.650 3.329 1.00 1.49 C +ATOM 271 CD ARG A 12 7.263 -4.056 4.591 1.00 1.87 C +ATOM 272 NE ARG A 12 6.326 -4.056 5.721 1.00 2.29 N +ATOM 273 CZ ARG A 12 6.459 -3.293 6.815 1.00 2.74 C +ATOM 274 NH1 ARG A 12 7.400 -2.360 6.887 1.00 3.00 N +ATOM 275 NH2 ARG A 12 5.620 -3.445 7.835 1.00 3.27 N +ATOM 276 H ARG A 12 4.367 -1.719 1.745 1.00 0.19 H +ATOM 277 HA ARG A 12 6.871 -1.953 3.002 1.00 0.27 H +ATOM 278 HB2 ARG A 12 4.911 -3.439 3.414 1.00 0.95 H +ATOM 279 HB3 ARG A 12 5.201 -4.189 1.848 1.00 0.86 H +ATOM 280 HG2 ARG A 12 6.132 -5.558 3.584 1.00 2.00 H +ATOM 281 HG3 ARG A 12 7.440 -4.869 2.623 1.00 2.03 H +ATOM 282 HD2 ARG A 12 8.136 -4.635 4.858 1.00 2.25 H +ATOM 283 HD3 ARG A 12 7.560 -3.039 4.384 1.00 1.95 H +ATOM 284 HE ARG A 12 5.575 -4.693 5.682 1.00 2.50 H +ATOM 285 HH11 ARG A 12 8.035 -2.201 6.108 1.00 2.91 H +ATOM 286 HH12 ARG A 12 7.494 -1.809 7.715 1.00 3.51 H +ATOM 287 HH21 ARG A 12 4.886 -4.129 7.788 1.00 3.44 H +ATOM 288 HH22 ARG A 12 5.732 -2.888 8.666 1.00 3.66 H +ATOM 289 N ARG A 13 6.840 -2.601 -0.187 1.00 0.18 N +ATOM 290 CA ARG A 13 7.672 -2.882 -1.333 1.00 0.22 C +ATOM 291 C ARG A 13 8.712 -1.783 -1.560 1.00 0.21 C +ATOM 292 O ARG A 13 9.914 -2.036 -1.499 1.00 0.25 O +ATOM 293 CB ARG A 13 6.785 -3.041 -2.563 1.00 0.28 C +ATOM 294 CG ARG A 13 7.553 -3.142 -3.855 1.00 0.93 C +ATOM 295 CD ARG A 13 8.430 -4.385 -3.891 1.00 1.38 C +ATOM 296 NE ARG A 13 9.292 -4.410 -5.067 1.00 1.86 N +ATOM 297 CZ ARG A 13 10.590 -4.699 -5.029 1.00 2.76 C +ATOM 298 NH1 ARG A 13 11.173 -5.030 -3.884 1.00 3.47 N +ATOM 299 NH2 ARG A 13 11.303 -4.662 -6.142 1.00 3.35 N +ATOM 300 H ARG A 13 5.915 -2.324 -0.341 1.00 0.17 H +ATOM 301 HA ARG A 13 8.187 -3.812 -1.155 1.00 0.28 H +ATOM 302 HB2 ARG A 13 6.196 -3.937 -2.452 1.00 0.66 H +ATOM 303 HB3 ARG A 13 6.122 -2.191 -2.629 1.00 0.82 H +ATOM 304 HG2 ARG A 13 6.853 -3.177 -4.674 1.00 1.57 H +ATOM 305 HG3 ARG A 13 8.175 -2.268 -3.944 1.00 1.64 H +ATOM 306 HD2 ARG A 13 9.047 -4.402 -3.006 1.00 2.01 H +ATOM 307 HD3 ARG A 13 7.794 -5.257 -3.903 1.00 1.74 H +ATOM 308 HE ARG A 13 8.879 -4.192 -5.934 1.00 1.99 H +ATOM 309 HH11 ARG A 13 10.640 -5.063 -3.037 1.00 3.38 H +ATOM 310 HH12 ARG A 13 12.157 -5.256 -3.862 1.00 4.31 H +ATOM 311 HH21 ARG A 13 10.872 -4.423 -7.016 1.00 3.32 H +ATOM 312 HH22 ARG A 13 12.293 -4.870 -6.118 1.00 4.06 H +ATOM 313 N TRP A 14 8.247 -0.567 -1.833 1.00 0.20 N +ATOM 314 CA TRP A 14 9.146 0.534 -2.163 1.00 0.24 C +ATOM 315 C TRP A 14 9.861 1.046 -0.922 1.00 0.21 C +ATOM 316 O TRP A 14 11.090 1.106 -0.874 1.00 0.27 O +ATOM 317 CB TRP A 14 8.370 1.676 -2.829 1.00 0.31 C +ATOM 318 CG TRP A 14 9.249 2.726 -3.455 1.00 0.42 C +ATOM 319 CD1 TRP A 14 9.670 2.773 -4.755 1.00 0.54 C +ATOM 320 CD2 TRP A 14 9.811 3.882 -2.813 1.00 0.48 C +ATOM 321 NE1 TRP A 14 10.461 3.877 -4.957 1.00 0.64 N +ATOM 322 CE2 TRP A 14 10.561 4.576 -3.780 1.00 0.60 C +ATOM 323 CE3 TRP A 14 9.753 4.396 -1.517 1.00 0.49 C +ATOM 324 CZ2 TRP A 14 11.247 5.754 -3.490 1.00 0.70 C +ATOM 325 CZ3 TRP A 14 10.430 5.565 -1.228 1.00 0.62 C +ATOM 326 CH2 TRP A 14 11.169 6.234 -2.214 1.00 0.71 C +ATOM 327 H TRP A 14 7.278 -0.404 -1.796 1.00 0.19 H +ATOM 328 HA TRP A 14 9.883 0.163 -2.856 1.00 0.30 H +ATOM 329 HB2 TRP A 14 7.737 1.265 -3.602 1.00 0.37 H +ATOM 330 HB3 TRP A 14 7.751 2.158 -2.085 1.00 0.26 H +ATOM 331 HD1 TRP A 14 9.415 2.040 -5.506 1.00 0.59 H +ATOM 332 HE1 TRP A 14 10.887 4.128 -5.810 1.00 0.74 H +ATOM 333 HE3 TRP A 14 9.191 3.895 -0.745 1.00 0.44 H +ATOM 334 HZ2 TRP A 14 11.819 6.280 -4.240 1.00 0.80 H +ATOM 335 HZ3 TRP A 14 10.393 5.976 -0.230 1.00 0.67 H +ATOM 336 HH2 TRP A 14 11.683 7.146 -1.945 1.00 0.80 H +ATOM 337 N ARG A 15 9.078 1.436 0.074 1.00 0.20 N +ATOM 338 CA ARG A 15 9.617 2.044 1.282 1.00 0.22 C +ATOM 339 C ARG A 15 10.300 1.006 2.163 1.00 0.26 C +ATOM 340 O ARG A 15 11.365 1.266 2.732 1.00 0.44 O +ATOM 341 CB ARG A 15 8.510 2.761 2.070 1.00 0.41 C +ATOM 342 CG ARG A 15 7.990 4.031 1.411 1.00 0.57 C +ATOM 343 CD ARG A 15 6.981 3.737 0.304 1.00 0.40 C +ATOM 344 NE ARG A 15 6.667 4.932 -0.490 1.00 0.46 N +ATOM 345 CZ ARG A 15 5.991 5.986 -0.027 1.00 0.82 C +ATOM 346 NH1 ARG A 15 5.507 5.987 1.212 1.00 1.35 N +ATOM 347 NH2 ARG A 15 5.794 7.038 -0.813 1.00 0.88 N +ATOM 348 H ARG A 15 8.114 1.281 0.010 1.00 0.25 H +ATOM 349 HA ARG A 15 10.354 2.772 0.976 1.00 0.28 H +ATOM 350 HB2 ARG A 15 7.675 2.088 2.187 1.00 0.94 H +ATOM 351 HB3 ARG A 15 8.892 3.017 3.043 1.00 1.01 H +ATOM 352 HG2 ARG A 15 7.508 4.634 2.166 1.00 1.12 H +ATOM 353 HG3 ARG A 15 8.825 4.576 0.995 1.00 1.13 H +ATOM 354 HD2 ARG A 15 7.393 2.982 -0.349 1.00 0.45 H +ATOM 355 HD3 ARG A 15 6.071 3.365 0.753 1.00 0.45 H +ATOM 356 HE ARG A 15 6.987 4.950 -1.422 1.00 0.63 H +ATOM 357 HH11 ARG A 15 5.643 5.193 1.808 1.00 1.40 H +ATOM 358 HH12 ARG A 15 5.018 6.800 1.567 1.00 1.76 H +ATOM 359 HH21 ARG A 15 6.156 7.043 -1.758 1.00 0.77 H +ATOM 360 HH22 ARG A 15 5.292 7.838 -0.473 1.00 1.22 H +ATOM 361 N ARG A 16 9.674 -0.166 2.244 1.00 0.40 N +ATOM 362 CA ARG A 16 10.127 -1.272 3.089 1.00 0.55 C +ATOM 363 C ARG A 16 10.038 -0.920 4.568 1.00 1.46 C +ATOM 364 O ARG A 16 10.952 -0.249 5.092 1.00 2.20 O +ATOM 365 CB ARG A 16 11.548 -1.736 2.740 1.00 1.14 C +ATOM 366 CG ARG A 16 11.991 -2.920 3.585 1.00 2.07 C +ATOM 367 CD ARG A 16 13.416 -3.354 3.300 1.00 2.76 C +ATOM 368 NE ARG A 16 13.815 -4.422 4.218 1.00 3.02 N +ATOM 369 CZ ARG A 16 14.532 -5.489 3.875 1.00 3.81 C +ATOM 370 NH1 ARG A 16 15.032 -5.605 2.645 1.00 4.43 N +ATOM 371 NH2 ARG A 16 14.770 -6.433 4.775 1.00 4.37 N +ATOM 372 OXT ARG A 16 9.060 -1.339 5.207 1.00 2.24 O +ATOM 373 H ARG A 16 8.869 -0.295 1.705 1.00 0.55 H +ATOM 374 HA ARG A 16 9.451 -2.093 2.910 1.00 1.33 H +ATOM 375 HB2 ARG A 16 11.575 -2.030 1.701 1.00 1.66 H +ATOM 376 HB3 ARG A 16 12.239 -0.923 2.900 1.00 1.64 H +ATOM 377 HG2 ARG A 16 11.921 -2.648 4.627 1.00 2.52 H +ATOM 378 HG3 ARG A 16 11.333 -3.753 3.391 1.00 2.56 H +ATOM 379 HD2 ARG A 16 13.480 -3.716 2.284 1.00 3.30 H +ATOM 380 HD3 ARG A 16 14.078 -2.511 3.431 1.00 3.15 H +ATOM 381 HE ARG A 16 13.495 -4.346 5.148 1.00 2.98 H +ATOM 382 HH11 ARG A 16 14.875 -4.879 1.960 1.00 4.37 H +ATOM 383 HH12 ARG A 16 15.562 -6.422 2.385 1.00 5.17 H +ATOM 384 HH21 ARG A 16 14.405 -6.342 5.715 1.00 4.32 H +ATOM 385 HH22 ARG A 16 15.299 -7.250 4.530 1.00 5.07 H +TER 386 ARG A 16 +ENDMDL +MODEL 7 +ATOM 1 N ARG A 1 -12.215 -0.101 1.147 1.00 0.94 N +ATOM 2 CA ARG A 1 -10.798 0.136 1.410 1.00 0.72 C +ATOM 3 C ARG A 1 -9.922 -0.633 0.425 1.00 0.60 C +ATOM 4 O ARG A 1 -8.769 -0.938 0.727 1.00 0.64 O +ATOM 5 CB ARG A 1 -10.445 -0.320 2.825 1.00 1.24 C +ATOM 6 CG ARG A 1 -11.449 0.087 3.893 1.00 1.81 C +ATOM 7 CD ARG A 1 -11.234 -0.729 5.152 1.00 2.42 C +ATOM 8 NE ARG A 1 -11.104 -2.149 4.831 1.00 3.29 N +ATOM 9 CZ ARG A 1 -10.348 -3.004 5.511 1.00 4.10 C +ATOM 10 NH1 ARG A 1 -9.786 -2.637 6.657 1.00 4.22 N +ATOM 11 NH2 ARG A 1 -10.182 -4.240 5.054 1.00 5.01 N +ATOM 12 H ARG A 1 -12.596 -0.993 1.332 1.00 1.36 H +ATOM 13 HA ARG A 1 -10.605 1.192 1.313 1.00 0.90 H +ATOM 14 HB2 ARG A 1 -10.371 -1.396 2.831 1.00 1.52 H +ATOM 15 HB3 ARG A 1 -9.484 0.094 3.093 1.00 1.64 H +ATOM 16 HG2 ARG A 1 -11.319 1.134 4.122 1.00 2.17 H +ATOM 17 HG3 ARG A 1 -12.450 -0.086 3.526 1.00 2.13 H +ATOM 18 HD2 ARG A 1 -10.334 -0.391 5.644 1.00 2.35 H +ATOM 19 HD3 ARG A 1 -12.080 -0.593 5.808 1.00 2.78 H +ATOM 20 HE ARG A 1 -11.574 -2.469 4.031 1.00 3.48 H +ATOM 21 HH11 ARG A 1 -9.928 -1.706 7.015 1.00 3.76 H +ATOM 22 HH12 ARG A 1 -9.229 -3.292 7.185 1.00 4.94 H +ATOM 23 HH21 ARG A 1 -10.630 -4.527 4.199 1.00 5.16 H +ATOM 24 HH22 ARG A 1 -9.589 -4.890 5.549 1.00 5.67 H +ATOM 25 N ARG A 2 -10.460 -0.940 -0.750 1.00 0.54 N +ATOM 26 CA ARG A 2 -9.727 -1.729 -1.747 1.00 0.51 C +ATOM 27 C ARG A 2 -8.419 -1.050 -2.152 1.00 0.39 C +ATOM 28 O ARG A 2 -7.433 -1.712 -2.491 1.00 0.41 O +ATOM 29 CB ARG A 2 -10.590 -2.009 -2.977 1.00 0.59 C +ATOM 30 CG ARG A 2 -11.850 -2.799 -2.661 1.00 1.27 C +ATOM 31 CD ARG A 2 -12.359 -3.565 -3.870 1.00 2.13 C +ATOM 32 NE ARG A 2 -12.733 -2.694 -4.987 1.00 2.80 N +ATOM 33 CZ ARG A 2 -13.180 -3.150 -6.161 1.00 3.73 C +ATOM 34 NH1 ARG A 2 -13.363 -4.450 -6.358 1.00 4.17 N +ATOM 35 NH2 ARG A 2 -13.448 -2.308 -7.147 1.00 4.44 N +ATOM 36 H ARG A 2 -11.369 -0.635 -0.952 1.00 0.59 H +ATOM 37 HA ARG A 2 -9.483 -2.669 -1.282 1.00 0.60 H +ATOM 38 HB2 ARG A 2 -10.879 -1.068 -3.422 1.00 0.87 H +ATOM 39 HB3 ARG A 2 -10.007 -2.570 -3.689 1.00 1.05 H +ATOM 40 HG2 ARG A 2 -11.628 -3.506 -1.874 1.00 1.80 H +ATOM 41 HG3 ARG A 2 -12.617 -2.115 -2.328 1.00 1.44 H +ATOM 42 HD2 ARG A 2 -11.578 -4.234 -4.202 1.00 2.58 H +ATOM 43 HD3 ARG A 2 -13.221 -4.140 -3.574 1.00 2.36 H +ATOM 44 HE ARG A 2 -12.632 -1.719 -4.860 1.00 2.78 H +ATOM 45 HH11 ARG A 2 -13.172 -5.111 -5.623 1.00 3.85 H +ATOM 46 HH12 ARG A 2 -13.695 -4.780 -7.248 1.00 4.97 H +ATOM 47 HH21 ARG A 2 -13.317 -1.318 -7.024 1.00 4.37 H +ATOM 48 HH22 ARG A 2 -13.780 -2.662 -8.029 1.00 5.17 H +ATOM 49 N TRP A 3 -8.428 0.272 -2.108 1.00 0.34 N +ATOM 50 CA TRP A 3 -7.256 1.083 -2.420 1.00 0.29 C +ATOM 51 C TRP A 3 -6.160 0.915 -1.361 1.00 0.22 C +ATOM 52 O TRP A 3 -4.970 0.940 -1.677 1.00 0.20 O +ATOM 53 CB TRP A 3 -7.668 2.558 -2.520 1.00 0.42 C +ATOM 54 CG TRP A 3 -8.455 3.029 -1.330 1.00 0.53 C +ATOM 55 CD1 TRP A 3 -9.811 2.988 -1.168 1.00 0.60 C +ATOM 56 CD2 TRP A 3 -7.926 3.597 -0.127 1.00 0.65 C +ATOM 57 NE1 TRP A 3 -10.152 3.481 0.069 1.00 0.75 N +ATOM 58 CE2 TRP A 3 -9.015 3.867 0.724 1.00 0.79 C +ATOM 59 CE3 TRP A 3 -6.636 3.903 0.311 1.00 0.67 C +ATOM 60 CZ2 TRP A 3 -8.847 4.425 1.992 1.00 0.95 C +ATOM 61 CZ3 TRP A 3 -6.470 4.450 1.566 1.00 0.83 C +ATOM 62 CH2 TRP A 3 -7.570 4.708 2.395 1.00 0.96 C +ATOM 63 H TRP A 3 -9.256 0.723 -1.852 1.00 0.39 H +ATOM 64 HA TRP A 3 -6.873 0.759 -3.377 1.00 0.31 H +ATOM 65 HB2 TRP A 3 -6.780 3.166 -2.593 1.00 0.44 H +ATOM 66 HB3 TRP A 3 -8.272 2.701 -3.404 1.00 0.48 H +ATOM 67 HD1 TRP A 3 -10.502 2.607 -1.905 1.00 0.57 H +ATOM 68 HE1 TRP A 3 -11.070 3.549 0.422 1.00 0.84 H +ATOM 69 HE3 TRP A 3 -5.777 3.710 -0.313 1.00 0.59 H +ATOM 70 HZ2 TRP A 3 -9.684 4.628 2.645 1.00 1.06 H +ATOM 71 HZ3 TRP A 3 -5.476 4.690 1.919 1.00 0.86 H +ATOM 72 HH2 TRP A 3 -7.391 5.129 3.370 1.00 1.10 H +ATOM 73 N ARG A 4 -6.574 0.720 -0.106 1.00 0.25 N +ATOM 74 CA ARG A 4 -5.646 0.622 1.013 1.00 0.26 C +ATOM 75 C ARG A 4 -4.830 -0.659 0.901 1.00 0.20 C +ATOM 76 O ARG A 4 -3.688 -0.728 1.351 1.00 0.22 O +ATOM 77 CB ARG A 4 -6.410 0.664 2.339 1.00 0.39 C +ATOM 78 CG ARG A 4 -5.519 0.559 3.560 1.00 0.93 C +ATOM 79 CD ARG A 4 -4.785 1.862 3.851 1.00 0.78 C +ATOM 80 NE ARG A 4 -5.659 2.825 4.513 1.00 0.93 N +ATOM 81 CZ ARG A 4 -5.260 4.005 4.972 1.00 1.11 C +ATOM 82 NH1 ARG A 4 -3.996 4.391 4.841 1.00 1.09 N +ATOM 83 NH2 ARG A 4 -6.130 4.791 5.585 1.00 1.91 N +ATOM 84 H ARG A 4 -7.532 0.625 0.071 1.00 0.33 H +ATOM 85 HA ARG A 4 -4.979 1.464 0.962 1.00 0.29 H +ATOM 86 HB2 ARG A 4 -6.955 1.597 2.396 1.00 0.67 H +ATOM 87 HB3 ARG A 4 -7.113 -0.156 2.358 1.00 0.82 H +ATOM 88 HG2 ARG A 4 -6.134 0.316 4.410 1.00 1.41 H +ATOM 89 HG3 ARG A 4 -4.796 -0.223 3.393 1.00 1.45 H +ATOM 90 HD2 ARG A 4 -3.939 1.655 4.489 1.00 1.29 H +ATOM 91 HD3 ARG A 4 -4.437 2.285 2.919 1.00 1.06 H +ATOM 92 HE ARG A 4 -6.606 2.567 4.635 1.00 1.46 H +ATOM 93 HH11 ARG A 4 -3.330 3.793 4.398 1.00 1.34 H +ATOM 94 HH12 ARG A 4 -3.707 5.296 5.187 1.00 1.35 H +ATOM 95 HH21 ARG A 4 -7.083 4.489 5.700 1.00 2.46 H +ATOM 96 HH22 ARG A 4 -5.843 5.687 5.941 1.00 2.10 H +ATOM 97 N ARG A 5 -5.441 -1.669 0.307 1.00 0.22 N +ATOM 98 CA ARG A 5 -4.766 -2.928 0.024 1.00 0.29 C +ATOM 99 C ARG A 5 -3.526 -2.687 -0.839 1.00 0.25 C +ATOM 100 O ARG A 5 -2.432 -3.142 -0.508 1.00 0.32 O +ATOM 101 CB ARG A 5 -5.739 -3.876 -0.680 1.00 0.37 C +ATOM 102 CG ARG A 5 -5.100 -5.130 -1.254 1.00 0.90 C +ATOM 103 CD ARG A 5 -6.095 -5.881 -2.118 1.00 0.89 C +ATOM 104 NE ARG A 5 -6.751 -4.984 -3.071 1.00 1.49 N +ATOM 105 CZ ARG A 5 -7.797 -5.325 -3.827 1.00 1.77 C +ATOM 106 NH1 ARG A 5 -8.268 -6.562 -3.799 1.00 1.45 N +ATOM 107 NH2 ARG A 5 -8.359 -4.422 -4.622 1.00 2.70 N +ATOM 108 H ARG A 5 -6.375 -1.563 0.045 1.00 0.24 H +ATOM 109 HA ARG A 5 -4.464 -3.366 0.966 1.00 0.37 H +ATOM 110 HB2 ARG A 5 -6.499 -4.182 0.027 1.00 0.92 H +ATOM 111 HB3 ARG A 5 -6.214 -3.344 -1.488 1.00 0.72 H +ATOM 112 HG2 ARG A 5 -4.250 -4.849 -1.858 1.00 1.29 H +ATOM 113 HG3 ARG A 5 -4.781 -5.767 -0.445 1.00 1.42 H +ATOM 114 HD2 ARG A 5 -5.572 -6.654 -2.661 1.00 1.52 H +ATOM 115 HD3 ARG A 5 -6.844 -6.330 -1.483 1.00 0.93 H +ATOM 116 HE ARG A 5 -6.403 -4.068 -3.134 1.00 2.03 H +ATOM 117 HH11 ARG A 5 -7.839 -7.252 -3.212 1.00 1.37 H +ATOM 118 HH12 ARG A 5 -9.059 -6.818 -4.377 1.00 1.73 H +ATOM 119 HH21 ARG A 5 -8.008 -3.486 -4.653 1.00 3.26 H +ATOM 120 HH22 ARG A 5 -9.142 -4.677 -5.209 1.00 2.93 H +ATOM 121 N TRP A 6 -3.698 -1.943 -1.933 1.00 0.21 N +ATOM 122 CA TRP A 6 -2.580 -1.611 -2.811 1.00 0.27 C +ATOM 123 C TRP A 6 -1.591 -0.731 -2.063 1.00 0.22 C +ATOM 124 O TRP A 6 -0.382 -0.899 -2.182 1.00 0.26 O +ATOM 125 CB TRP A 6 -3.062 -0.886 -4.068 1.00 0.34 C +ATOM 126 CG TRP A 6 -4.111 -1.636 -4.830 1.00 0.35 C +ATOM 127 CD1 TRP A 6 -4.081 -2.949 -5.192 1.00 0.43 C +ATOM 128 CD2 TRP A 6 -5.333 -1.106 -5.348 1.00 0.34 C +ATOM 129 NE1 TRP A 6 -5.223 -3.275 -5.874 1.00 0.49 N +ATOM 130 CE2 TRP A 6 -6.005 -2.159 -5.992 1.00 0.43 C +ATOM 131 CE3 TRP A 6 -5.927 0.154 -5.320 1.00 0.32 C +ATOM 132 CZ2 TRP A 6 -7.242 -1.989 -6.605 1.00 0.48 C +ATOM 133 CZ3 TRP A 6 -7.154 0.326 -5.932 1.00 0.37 C +ATOM 134 CH2 TRP A 6 -7.802 -0.742 -6.565 1.00 0.44 C +ATOM 135 H TRP A 6 -4.589 -1.605 -2.147 1.00 0.19 H +ATOM 136 HA TRP A 6 -2.091 -2.531 -3.096 1.00 0.34 H +ATOM 137 HB2 TRP A 6 -3.475 0.069 -3.786 1.00 0.34 H +ATOM 138 HB3 TRP A 6 -2.221 -0.727 -4.728 1.00 0.47 H +ATOM 139 HD1 TRP A 6 -3.280 -3.627 -4.950 1.00 0.48 H +ATOM 140 HE1 TRP A 6 -5.436 -4.159 -6.229 1.00 0.58 H +ATOM 141 HE3 TRP A 6 -5.439 0.990 -4.835 1.00 0.32 H +ATOM 142 HZ2 TRP A 6 -7.755 -2.804 -7.096 1.00 0.57 H +ATOM 143 HZ3 TRP A 6 -7.626 1.295 -5.921 1.00 0.39 H +ATOM 144 HH2 TRP A 6 -8.758 -0.561 -7.028 1.00 0.50 H +ATOM 145 N TRP A 7 -2.137 0.210 -1.303 1.00 0.17 N +ATOM 146 CA TRP A 7 -1.360 1.076 -0.427 1.00 0.18 C +ATOM 147 C TRP A 7 -0.377 0.267 0.428 1.00 0.16 C +ATOM 148 O TRP A 7 0.808 0.596 0.506 1.00 0.19 O +ATOM 149 CB TRP A 7 -2.331 1.869 0.458 1.00 0.20 C +ATOM 150 CG TRP A 7 -1.703 2.543 1.638 1.00 0.34 C +ATOM 151 CD1 TRP A 7 -1.444 1.983 2.857 1.00 0.44 C +ATOM 152 CD2 TRP A 7 -1.287 3.906 1.726 1.00 0.51 C +ATOM 153 NE1 TRP A 7 -0.883 2.914 3.692 1.00 0.62 N +ATOM 154 CE2 TRP A 7 -0.776 4.103 3.022 1.00 0.65 C +ATOM 155 CE3 TRP A 7 -1.289 4.981 0.831 1.00 0.62 C +ATOM 156 CZ2 TRP A 7 -0.276 5.326 3.445 1.00 0.85 C +ATOM 157 CZ3 TRP A 7 -0.796 6.201 1.254 1.00 0.81 C +ATOM 158 CH2 TRP A 7 -0.295 6.364 2.553 1.00 0.91 C +ATOM 159 H TRP A 7 -3.113 0.334 -1.340 1.00 0.17 H +ATOM 160 HA TRP A 7 -0.805 1.767 -1.041 1.00 0.25 H +ATOM 161 HB2 TRP A 7 -2.802 2.633 -0.146 1.00 0.28 H +ATOM 162 HB3 TRP A 7 -3.093 1.198 0.829 1.00 0.20 H +ATOM 163 HD1 TRP A 7 -1.652 0.954 3.109 1.00 0.45 H +ATOM 164 HE1 TRP A 7 -0.599 2.751 4.624 1.00 0.74 H +ATOM 165 HE3 TRP A 7 -1.669 4.871 -0.175 1.00 0.59 H +ATOM 166 HZ2 TRP A 7 0.108 5.470 4.441 1.00 0.97 H +ATOM 167 HZ3 TRP A 7 -0.793 7.045 0.578 1.00 0.92 H +ATOM 168 HH2 TRP A 7 0.080 7.333 2.843 1.00 1.07 H +ATOM 169 N ARG A 8 -0.876 -0.792 1.054 1.00 0.16 N +ATOM 170 CA ARG A 8 -0.055 -1.628 1.924 1.00 0.22 C +ATOM 171 C ARG A 8 1.046 -2.325 1.137 1.00 0.20 C +ATOM 172 O ARG A 8 2.214 -2.302 1.532 1.00 0.23 O +ATOM 173 CB ARG A 8 -0.917 -2.673 2.635 1.00 0.36 C +ATOM 174 CG ARG A 8 -1.840 -2.099 3.702 1.00 0.93 C +ATOM 175 CD ARG A 8 -2.552 -3.206 4.461 1.00 1.11 C +ATOM 176 NE ARG A 8 -1.607 -4.180 5.005 1.00 1.71 N +ATOM 177 CZ ARG A 8 -1.722 -5.499 4.839 1.00 2.38 C +ATOM 178 NH1 ARG A 8 -2.779 -5.999 4.205 1.00 2.43 N +ATOM 179 NH2 ARG A 8 -0.792 -6.318 5.321 1.00 3.45 N +ATOM 180 H ARG A 8 -1.821 -1.017 0.927 1.00 0.16 H +ATOM 181 HA ARG A 8 0.400 -0.986 2.666 1.00 0.28 H +ATOM 182 HB2 ARG A 8 -1.527 -3.176 1.900 1.00 1.17 H +ATOM 183 HB3 ARG A 8 -0.268 -3.396 3.106 1.00 1.04 H +ATOM 184 HG2 ARG A 8 -1.253 -1.516 4.398 1.00 1.48 H +ATOM 185 HG3 ARG A 8 -2.576 -1.466 3.229 1.00 1.64 H +ATOM 186 HD2 ARG A 8 -3.112 -2.769 5.275 1.00 1.70 H +ATOM 187 HD3 ARG A 8 -3.228 -3.712 3.790 1.00 1.56 H +ATOM 188 HE ARG A 8 -0.832 -3.828 5.505 1.00 2.17 H +ATOM 189 HH11 ARG A 8 -3.489 -5.387 3.854 1.00 2.23 H +ATOM 190 HH12 ARG A 8 -2.873 -6.997 4.077 1.00 3.07 H +ATOM 191 HH21 ARG A 8 0.007 -5.944 5.818 1.00 3.87 H +ATOM 192 HH22 ARG A 8 -0.865 -7.309 5.180 1.00 4.01 H +ATOM 193 N ARG A 9 0.669 -2.941 0.023 1.00 0.21 N +ATOM 194 CA ARG A 9 1.628 -3.637 -0.822 1.00 0.25 C +ATOM 195 C ARG A 9 2.694 -2.667 -1.338 1.00 0.21 C +ATOM 196 O ARG A 9 3.879 -3.000 -1.378 1.00 0.26 O +ATOM 197 CB ARG A 9 0.907 -4.308 -1.993 1.00 0.33 C +ATOM 198 CG ARG A 9 1.817 -5.152 -2.869 1.00 1.21 C +ATOM 199 CD ARG A 9 2.541 -6.221 -2.067 1.00 1.46 C +ATOM 200 NE ARG A 9 3.401 -7.047 -2.915 1.00 2.08 N +ATOM 201 CZ ARG A 9 4.694 -7.275 -2.674 1.00 2.69 C +ATOM 202 NH1 ARG A 9 5.278 -6.741 -1.611 1.00 2.94 N +ATOM 203 NH2 ARG A 9 5.401 -8.037 -3.500 1.00 3.48 N +ATOM 204 H ARG A 9 -0.280 -2.929 -0.234 1.00 0.22 H +ATOM 205 HA ARG A 9 2.112 -4.398 -0.224 1.00 0.30 H +ATOM 206 HB2 ARG A 9 0.122 -4.943 -1.603 1.00 0.74 H +ATOM 207 HB3 ARG A 9 0.461 -3.543 -2.611 1.00 0.93 H +ATOM 208 HG2 ARG A 9 1.222 -5.633 -3.631 1.00 1.80 H +ATOM 209 HG3 ARG A 9 2.549 -4.509 -3.334 1.00 1.91 H +ATOM 210 HD2 ARG A 9 3.146 -5.739 -1.315 1.00 1.70 H +ATOM 211 HD3 ARG A 9 1.808 -6.855 -1.590 1.00 1.90 H +ATOM 212 HE ARG A 9 2.981 -7.459 -3.712 1.00 2.43 H +ATOM 213 HH11 ARG A 9 4.750 -6.170 -0.983 1.00 2.79 H +ATOM 214 HH12 ARG A 9 6.261 -6.904 -1.434 1.00 3.57 H +ATOM 215 HH21 ARG A 9 4.964 -8.444 -4.314 1.00 3.76 H +ATOM 216 HH22 ARG A 9 6.372 -8.216 -3.320 1.00 3.99 H +ATOM 217 N TRP A 10 2.259 -1.473 -1.722 1.00 0.18 N +ATOM 218 CA TRP A 10 3.156 -0.416 -2.174 1.00 0.18 C +ATOM 219 C TRP A 10 4.126 -0.006 -1.068 1.00 0.15 C +ATOM 220 O TRP A 10 5.332 0.128 -1.296 1.00 0.15 O +ATOM 221 CB TRP A 10 2.313 0.787 -2.634 1.00 0.24 C +ATOM 222 CG TRP A 10 3.000 2.116 -2.507 1.00 0.27 C +ATOM 223 CD1 TRP A 10 2.834 3.028 -1.506 1.00 0.32 C +ATOM 224 CD2 TRP A 10 3.952 2.686 -3.412 1.00 0.33 C +ATOM 225 NE1 TRP A 10 3.634 4.120 -1.721 1.00 0.39 N +ATOM 226 CE2 TRP A 10 4.327 3.938 -2.888 1.00 0.39 C +ATOM 227 CE3 TRP A 10 4.525 2.262 -4.610 1.00 0.39 C +ATOM 228 CZ2 TRP A 10 5.249 4.768 -3.522 1.00 0.48 C +ATOM 229 CZ3 TRP A 10 5.441 3.085 -5.240 1.00 0.49 C +ATOM 230 CH2 TRP A 10 5.795 4.327 -4.694 1.00 0.53 C +ATOM 231 H TRP A 10 1.289 -1.293 -1.704 1.00 0.20 H +ATOM 232 HA TRP A 10 3.719 -0.790 -3.015 1.00 0.19 H +ATOM 233 HB2 TRP A 10 2.049 0.649 -3.672 1.00 0.29 H +ATOM 234 HB3 TRP A 10 1.408 0.819 -2.042 1.00 0.27 H +ATOM 235 HD1 TRP A 10 2.171 2.890 -0.666 1.00 0.36 H +ATOM 236 HE1 TRP A 10 3.695 4.906 -1.134 1.00 0.45 H +ATOM 237 HE3 TRP A 10 4.268 1.309 -5.041 1.00 0.39 H +ATOM 238 HZ2 TRP A 10 5.535 5.727 -3.108 1.00 0.54 H +ATOM 239 HZ3 TRP A 10 5.895 2.771 -6.172 1.00 0.57 H +ATOM 240 HH2 TRP A 10 6.514 4.938 -5.221 1.00 0.62 H +ATOM 241 N TRP A 11 3.586 0.167 0.128 1.00 0.16 N +ATOM 242 CA TRP A 11 4.345 0.674 1.262 1.00 0.17 C +ATOM 243 C TRP A 11 5.515 -0.251 1.592 1.00 0.14 C +ATOM 244 O TRP A 11 6.670 0.177 1.582 1.00 0.18 O +ATOM 245 CB TRP A 11 3.423 0.810 2.479 1.00 0.23 C +ATOM 246 CG TRP A 11 3.748 1.980 3.367 1.00 0.36 C +ATOM 247 CD1 TRP A 11 2.958 3.069 3.599 1.00 0.48 C +ATOM 248 CD2 TRP A 11 4.944 2.184 4.133 1.00 0.43 C +ATOM 249 NE1 TRP A 11 3.586 3.933 4.466 1.00 0.61 N +ATOM 250 CE2 TRP A 11 4.809 3.413 4.805 1.00 0.58 C +ATOM 251 CE3 TRP A 11 6.113 1.444 4.317 1.00 0.44 C +ATOM 252 CZ2 TRP A 11 5.799 3.914 5.649 1.00 0.71 C +ATOM 253 CZ3 TRP A 11 7.097 1.943 5.148 1.00 0.57 C +ATOM 254 CH2 TRP A 11 6.936 3.168 5.806 1.00 0.69 C +ATOM 255 H TRP A 11 2.637 -0.053 0.255 1.00 0.19 H +ATOM 256 HA TRP A 11 4.733 1.647 1.001 1.00 0.20 H +ATOM 257 HB2 TRP A 11 2.404 0.926 2.139 1.00 0.28 H +ATOM 258 HB3 TRP A 11 3.496 -0.090 3.075 1.00 0.24 H +ATOM 259 HD1 TRP A 11 1.982 3.215 3.161 1.00 0.51 H +ATOM 260 HE1 TRP A 11 3.214 4.788 4.789 1.00 0.72 H +ATOM 261 HE3 TRP A 11 6.254 0.500 3.812 1.00 0.37 H +ATOM 262 HZ2 TRP A 11 5.690 4.857 6.163 1.00 0.83 H +ATOM 263 HZ3 TRP A 11 8.009 1.383 5.298 1.00 0.61 H +ATOM 264 HH2 TRP A 11 7.733 3.519 6.446 1.00 0.80 H +ATOM 265 N ARG A 12 5.213 -1.517 1.869 1.00 0.16 N +ATOM 266 CA ARG A 12 6.237 -2.483 2.261 1.00 0.22 C +ATOM 267 C ARG A 12 7.261 -2.696 1.149 1.00 0.21 C +ATOM 268 O ARG A 12 8.452 -2.810 1.412 1.00 0.27 O +ATOM 269 CB ARG A 12 5.598 -3.825 2.644 1.00 0.33 C +ATOM 270 CG ARG A 12 6.610 -4.947 2.849 1.00 1.49 C +ATOM 271 CD ARG A 12 7.580 -4.639 3.983 1.00 1.87 C +ATOM 272 NE ARG A 12 8.816 -5.416 3.876 1.00 2.29 N +ATOM 273 CZ ARG A 12 9.879 -5.237 4.662 1.00 2.74 C +ATOM 274 NH1 ARG A 12 9.807 -4.413 5.702 1.00 3.00 N +ATOM 275 NH2 ARG A 12 11.002 -5.905 4.419 1.00 3.27 N +ATOM 276 H ARG A 12 4.277 -1.813 1.804 1.00 0.19 H +ATOM 277 HA ARG A 12 6.746 -2.086 3.126 1.00 0.27 H +ATOM 278 HB2 ARG A 12 5.045 -3.698 3.564 1.00 0.95 H +ATOM 279 HB3 ARG A 12 4.917 -4.122 1.862 1.00 0.86 H +ATOM 280 HG2 ARG A 12 6.080 -5.857 3.084 1.00 2.00 H +ATOM 281 HG3 ARG A 12 7.168 -5.082 1.935 1.00 2.03 H +ATOM 282 HD2 ARG A 12 7.825 -3.589 3.953 1.00 2.25 H +ATOM 283 HD3 ARG A 12 7.101 -4.868 4.925 1.00 1.95 H +ATOM 284 HE ARG A 12 8.874 -6.076 3.145 1.00 2.50 H +ATOM 285 HH11 ARG A 12 8.946 -3.929 5.907 1.00 2.91 H +ATOM 286 HH12 ARG A 12 10.616 -4.253 6.278 1.00 3.51 H +ATOM 287 HH21 ARG A 12 11.046 -6.551 3.641 1.00 3.44 H +ATOM 288 HH22 ARG A 12 11.811 -5.763 4.991 1.00 3.66 H +ATOM 289 N ARG A 13 6.793 -2.741 -0.087 1.00 0.18 N +ATOM 290 CA ARG A 13 7.645 -3.031 -1.214 1.00 0.22 C +ATOM 291 C ARG A 13 8.603 -1.876 -1.507 1.00 0.21 C +ATOM 292 O ARG A 13 9.821 -2.050 -1.491 1.00 0.25 O +ATOM 293 CB ARG A 13 6.774 -3.322 -2.432 1.00 0.28 C +ATOM 294 CG ARG A 13 7.568 -3.546 -3.692 1.00 0.93 C +ATOM 295 CD ARG A 13 6.659 -3.736 -4.891 1.00 1.38 C +ATOM 296 NE ARG A 13 7.419 -3.889 -6.126 1.00 1.86 N +ATOM 297 CZ ARG A 13 6.988 -3.500 -7.320 1.00 2.76 C +ATOM 298 NH1 ARG A 13 5.795 -2.926 -7.446 1.00 3.47 N +ATOM 299 NH2 ARG A 13 7.756 -3.691 -8.385 1.00 3.35 N +ATOM 300 H ARG A 13 5.851 -2.562 -0.252 1.00 0.17 H +ATOM 301 HA ARG A 13 8.222 -3.908 -0.979 1.00 0.28 H +ATOM 302 HB2 ARG A 13 6.191 -4.209 -2.238 1.00 0.66 H +ATOM 303 HB3 ARG A 13 6.107 -2.489 -2.592 1.00 0.82 H +ATOM 304 HG2 ARG A 13 8.197 -2.686 -3.856 1.00 1.57 H +ATOM 305 HG3 ARG A 13 8.175 -4.425 -3.564 1.00 1.64 H +ATOM 306 HD2 ARG A 13 6.063 -4.621 -4.733 1.00 2.01 H +ATOM 307 HD3 ARG A 13 6.010 -2.879 -4.980 1.00 1.74 H +ATOM 308 HE ARG A 13 8.316 -4.310 -6.059 1.00 1.99 H +ATOM 309 HH11 ARG A 13 5.216 -2.786 -6.642 1.00 3.38 H +ATOM 310 HH12 ARG A 13 5.471 -2.617 -8.351 1.00 4.31 H +ATOM 311 HH21 ARG A 13 8.657 -4.127 -8.285 1.00 3.32 H +ATOM 312 HH22 ARG A 13 7.444 -3.404 -9.299 1.00 4.06 H +ATOM 313 N TRP A 14 8.047 -0.705 -1.788 1.00 0.20 N +ATOM 314 CA TRP A 14 8.846 0.430 -2.232 1.00 0.24 C +ATOM 315 C TRP A 14 9.644 1.059 -1.087 1.00 0.21 C +ATOM 316 O TRP A 14 10.863 1.220 -1.179 1.00 0.27 O +ATOM 317 CB TRP A 14 7.952 1.480 -2.886 1.00 0.31 C +ATOM 318 CG TRP A 14 8.702 2.441 -3.759 1.00 0.42 C +ATOM 319 CD1 TRP A 14 9.133 2.214 -5.030 1.00 0.54 C +ATOM 320 CD2 TRP A 14 9.101 3.778 -3.437 1.00 0.48 C +ATOM 321 NE1 TRP A 14 9.786 3.321 -5.513 1.00 0.64 N +ATOM 322 CE2 TRP A 14 9.772 4.299 -4.557 1.00 0.60 C +ATOM 323 CE3 TRP A 14 8.951 4.580 -2.312 1.00 0.49 C +ATOM 324 CZ2 TRP A 14 10.296 5.587 -4.579 1.00 0.70 C +ATOM 325 CZ3 TRP A 14 9.469 5.860 -2.333 1.00 0.62 C +ATOM 326 CH2 TRP A 14 10.132 6.354 -3.463 1.00 0.71 C +ATOM 327 H TRP A 14 7.075 -0.596 -1.681 1.00 0.19 H +ATOM 328 HA TRP A 14 9.541 0.067 -2.968 1.00 0.30 H +ATOM 329 HB2 TRP A 14 7.214 0.981 -3.494 1.00 0.37 H +ATOM 330 HB3 TRP A 14 7.454 2.048 -2.116 1.00 0.26 H +ATOM 331 HD1 TRP A 14 8.989 1.287 -5.561 1.00 0.59 H +ATOM 332 HE1 TRP A 14 10.191 3.399 -6.406 1.00 0.74 H +ATOM 333 HE3 TRP A 14 8.441 4.215 -1.432 1.00 0.44 H +ATOM 334 HZ2 TRP A 14 10.809 5.982 -5.445 1.00 0.80 H +ATOM 335 HZ3 TRP A 14 9.359 6.498 -1.469 1.00 0.67 H +ATOM 336 HH2 TRP A 14 10.520 7.361 -3.436 1.00 0.80 H +ATOM 337 N ARG A 15 8.947 1.424 -0.018 1.00 0.20 N +ATOM 338 CA ARG A 15 9.556 2.175 1.078 1.00 0.22 C +ATOM 339 C ARG A 15 10.472 1.319 1.946 1.00 0.26 C +ATOM 340 O ARG A 15 11.443 1.825 2.510 1.00 0.44 O +ATOM 341 CB ARG A 15 8.491 2.838 1.957 1.00 0.41 C +ATOM 342 CG ARG A 15 7.897 4.102 1.362 1.00 0.57 C +ATOM 343 CD ARG A 15 6.819 3.799 0.336 1.00 0.40 C +ATOM 344 NE ARG A 15 6.376 5.010 -0.360 1.00 0.46 N +ATOM 345 CZ ARG A 15 5.554 5.916 0.165 1.00 0.82 C +ATOM 346 NH1 ARG A 15 5.053 5.745 1.384 1.00 1.35 N +ATOM 347 NH2 ARG A 15 5.222 6.997 -0.534 1.00 0.88 N +ATOM 348 H ARG A 15 8.006 1.167 0.041 1.00 0.25 H +ATOM 349 HA ARG A 15 10.156 2.953 0.633 1.00 0.28 H +ATOM 350 HB2 ARG A 15 7.688 2.134 2.121 1.00 0.94 H +ATOM 351 HB3 ARG A 15 8.935 3.086 2.905 1.00 1.01 H +ATOM 352 HG2 ARG A 15 7.465 4.692 2.154 1.00 1.12 H +ATOM 353 HG3 ARG A 15 8.687 4.664 0.884 1.00 1.13 H +ATOM 354 HD2 ARG A 15 7.216 3.104 -0.390 1.00 0.45 H +ATOM 355 HD3 ARG A 15 5.976 3.355 0.842 1.00 0.45 H +ATOM 356 HE ARG A 15 6.719 5.151 -1.273 1.00 0.63 H +ATOM 357 HH11 ARG A 15 5.287 4.935 1.919 1.00 1.40 H +ATOM 358 HH12 ARG A 15 4.432 6.444 1.779 1.00 1.76 H +ATOM 359 HH21 ARG A 15 5.586 7.137 -1.459 1.00 0.77 H +ATOM 360 HH22 ARG A 15 4.613 7.690 -0.134 1.00 1.22 H +ATOM 361 N ARG A 16 10.158 0.040 2.084 1.00 0.40 N +ATOM 362 CA ARG A 16 10.945 -0.828 2.944 1.00 0.55 C +ATOM 363 C ARG A 16 11.879 -1.705 2.122 1.00 1.46 C +ATOM 364 O ARG A 16 11.522 -2.866 1.836 1.00 2.20 O +ATOM 365 CB ARG A 16 10.029 -1.681 3.831 1.00 1.14 C +ATOM 366 CG ARG A 16 9.188 -0.866 4.807 1.00 2.07 C +ATOM 367 CD ARG A 16 10.032 -0.175 5.874 1.00 2.76 C +ATOM 368 NE ARG A 16 10.957 0.800 5.296 1.00 3.02 N +ATOM 369 CZ ARG A 16 11.825 1.521 5.994 1.00 3.81 C +ATOM 370 NH1 ARG A 16 11.830 1.454 7.323 1.00 4.43 N +ATOM 371 NH2 ARG A 16 12.674 2.322 5.359 1.00 4.37 N +ATOM 372 OXT ARG A 16 12.976 -1.228 1.765 1.00 2.24 O +ATOM 373 H ARG A 16 9.398 -0.329 1.588 1.00 0.55 H +ATOM 374 HA ARG A 16 11.546 -0.192 3.583 1.00 1.33 H +ATOM 375 HB2 ARG A 16 9.359 -2.241 3.197 1.00 1.66 H +ATOM 376 HB3 ARG A 16 10.637 -2.376 4.400 1.00 1.64 H +ATOM 377 HG2 ARG A 16 8.650 -0.112 4.251 1.00 2.52 H +ATOM 378 HG3 ARG A 16 8.483 -1.526 5.292 1.00 2.56 H +ATOM 379 HD2 ARG A 16 9.371 0.335 6.563 1.00 3.30 H +ATOM 380 HD3 ARG A 16 10.601 -0.921 6.407 1.00 3.15 H +ATOM 381 HE ARG A 16 10.945 0.900 4.316 1.00 2.98 H +ATOM 382 HH11 ARG A 16 11.171 0.860 7.799 1.00 4.37 H +ATOM 383 HH12 ARG A 16 12.494 1.987 7.860 1.00 5.17 H +ATOM 384 HH21 ARG A 16 12.659 2.380 4.357 1.00 4.32 H +ATOM 385 HH22 ARG A 16 13.345 2.876 5.879 1.00 5.07 H +TER 386 ARG A 16 +ENDMDL +MODEL 8 +ATOM 1 N ARG A 1 -11.954 1.066 1.892 1.00 0.94 N +ATOM 2 CA ARG A 1 -10.979 1.765 1.073 1.00 0.72 C +ATOM 3 C ARG A 1 -10.126 0.745 0.333 1.00 0.60 C +ATOM 4 O ARG A 1 -9.035 0.396 0.775 1.00 0.64 O +ATOM 5 CB ARG A 1 -10.098 2.677 1.932 1.00 1.24 C +ATOM 6 CG ARG A 1 -10.868 3.766 2.657 1.00 1.81 C +ATOM 7 CD ARG A 1 -9.966 4.571 3.576 1.00 2.42 C +ATOM 8 NE ARG A 1 -10.704 5.625 4.260 1.00 3.29 N +ATOM 9 CZ ARG A 1 -10.547 5.947 5.541 1.00 4.10 C +ATOM 10 NH1 ARG A 1 -9.664 5.301 6.295 1.00 4.22 N +ATOM 11 NH2 ARG A 1 -11.284 6.917 6.066 1.00 5.01 N +ATOM 12 H ARG A 1 -11.753 0.892 2.846 1.00 1.36 H +ATOM 13 HA ARG A 1 -11.520 2.364 0.356 1.00 0.90 H +ATOM 14 HB2 ARG A 1 -9.592 2.076 2.674 1.00 1.52 H +ATOM 15 HB3 ARG A 1 -9.363 3.148 1.299 1.00 1.64 H +ATOM 16 HG2 ARG A 1 -11.311 4.430 1.930 1.00 2.17 H +ATOM 17 HG3 ARG A 1 -11.646 3.307 3.251 1.00 2.13 H +ATOM 18 HD2 ARG A 1 -9.537 3.907 4.311 1.00 2.35 H +ATOM 19 HD3 ARG A 1 -9.177 5.018 2.988 1.00 2.78 H +ATOM 20 HE ARG A 1 -11.367 6.131 3.726 1.00 3.48 H +ATOM 21 HH11 ARG A 1 -9.104 4.560 5.905 1.00 3.76 H +ATOM 22 HH12 ARG A 1 -9.549 5.554 7.262 1.00 4.94 H +ATOM 23 HH21 ARG A 1 -11.956 7.404 5.498 1.00 5.16 H +ATOM 24 HH22 ARG A 1 -11.182 7.165 7.036 1.00 5.67 H +ATOM 25 N ARG A 2 -10.652 0.251 -0.784 1.00 0.54 N +ATOM 26 CA ARG A 2 -10.034 -0.852 -1.520 1.00 0.51 C +ATOM 27 C ARG A 2 -8.609 -0.544 -1.977 1.00 0.39 C +ATOM 28 O ARG A 2 -7.787 -1.444 -2.105 1.00 0.41 O +ATOM 29 CB ARG A 2 -10.927 -1.277 -2.698 1.00 0.59 C +ATOM 30 CG ARG A 2 -11.508 -0.133 -3.531 1.00 1.27 C +ATOM 31 CD ARG A 2 -10.489 0.476 -4.476 1.00 2.13 C +ATOM 32 NE ARG A 2 -11.090 1.471 -5.368 1.00 2.80 N +ATOM 33 CZ ARG A 2 -10.531 1.886 -6.506 1.00 3.73 C +ATOM 34 NH1 ARG A 2 -9.361 1.398 -6.887 1.00 4.17 N +ATOM 35 NH2 ARG A 2 -11.146 2.777 -7.275 1.00 4.44 N +ATOM 36 H ARG A 2 -11.492 0.636 -1.121 1.00 0.59 H +ATOM 37 HA ARG A 2 -9.977 -1.683 -0.837 1.00 0.60 H +ATOM 38 HB2 ARG A 2 -10.344 -1.902 -3.356 1.00 0.87 H +ATOM 39 HB3 ARG A 2 -11.749 -1.861 -2.309 1.00 1.05 H +ATOM 40 HG2 ARG A 2 -12.333 -0.511 -4.111 1.00 1.80 H +ATOM 41 HG3 ARG A 2 -11.865 0.638 -2.861 1.00 1.44 H +ATOM 42 HD2 ARG A 2 -9.715 0.953 -3.889 1.00 2.58 H +ATOM 43 HD3 ARG A 2 -10.052 -0.315 -5.069 1.00 2.36 H +ATOM 44 HE ARG A 2 -11.963 1.839 -5.111 1.00 2.78 H +ATOM 45 HH11 ARG A 2 -8.891 0.720 -6.324 1.00 3.85 H +ATOM 46 HH12 ARG A 2 -8.946 1.700 -7.756 1.00 4.97 H +ATOM 47 HH21 ARG A 2 -12.050 3.143 -7.010 1.00 4.37 H +ATOM 48 HH22 ARG A 2 -10.709 3.105 -8.117 1.00 5.17 H +ATOM 49 N TRP A 3 -8.318 0.720 -2.223 1.00 0.34 N +ATOM 50 CA TRP A 3 -6.989 1.112 -2.685 1.00 0.29 C +ATOM 51 C TRP A 3 -5.945 1.020 -1.570 1.00 0.22 C +ATOM 52 O TRP A 3 -4.771 0.767 -1.843 1.00 0.20 O +ATOM 53 CB TRP A 3 -7.010 2.509 -3.308 1.00 0.42 C +ATOM 54 CG TRP A 3 -7.689 3.541 -2.467 1.00 0.53 C +ATOM 55 CD1 TRP A 3 -9.032 3.740 -2.334 1.00 0.60 C +ATOM 56 CD2 TRP A 3 -7.053 4.532 -1.659 1.00 0.65 C +ATOM 57 NE1 TRP A 3 -9.271 4.787 -1.485 1.00 0.75 N +ATOM 58 CE2 TRP A 3 -8.071 5.295 -1.059 1.00 0.79 C +ATOM 59 CE3 TRP A 3 -5.715 4.851 -1.382 1.00 0.67 C +ATOM 60 CZ2 TRP A 3 -7.797 6.356 -0.198 1.00 0.95 C +ATOM 61 CZ3 TRP A 3 -5.446 5.904 -0.527 1.00 0.83 C +ATOM 62 CH2 TRP A 3 -6.481 6.645 0.056 1.00 0.96 C +ATOM 63 H TRP A 3 -9.006 1.404 -2.089 1.00 0.39 H +ATOM 64 HA TRP A 3 -6.707 0.403 -3.456 1.00 0.31 H +ATOM 65 HB2 TRP A 3 -5.994 2.833 -3.468 1.00 0.44 H +ATOM 66 HB3 TRP A 3 -7.522 2.465 -4.258 1.00 0.48 H +ATOM 67 HD1 TRP A 3 -9.786 3.146 -2.828 1.00 0.57 H +ATOM 68 HE1 TRP A 3 -10.166 5.127 -1.229 1.00 0.84 H +ATOM 69 HE3 TRP A 3 -4.902 4.285 -1.821 1.00 0.59 H +ATOM 70 HZ2 TRP A 3 -8.585 6.936 0.261 1.00 1.06 H +ATOM 71 HZ3 TRP A 3 -4.421 6.165 -0.300 1.00 0.86 H +ATOM 72 HH2 TRP A 3 -6.224 7.462 0.717 1.00 1.10 H +ATOM 73 N ARG A 4 -6.367 1.228 -0.325 1.00 0.25 N +ATOM 74 CA ARG A 4 -5.463 1.111 0.821 1.00 0.26 C +ATOM 75 C ARG A 4 -4.928 -0.312 0.944 1.00 0.20 C +ATOM 76 O ARG A 4 -3.837 -0.530 1.465 1.00 0.22 O +ATOM 77 CB ARG A 4 -6.141 1.540 2.126 1.00 0.39 C +ATOM 78 CG ARG A 4 -6.473 3.024 2.173 1.00 0.93 C +ATOM 79 CD ARG A 4 -5.219 3.893 2.112 1.00 0.78 C +ATOM 80 NE ARG A 4 -4.435 3.854 3.347 1.00 0.93 N +ATOM 81 CZ ARG A 4 -3.672 4.869 3.766 1.00 1.11 C +ATOM 82 NH1 ARG A 4 -3.638 6.000 3.071 1.00 1.09 N +ATOM 83 NH2 ARG A 4 -2.949 4.756 4.875 1.00 1.91 N +ATOM 84 H ARG A 4 -7.307 1.456 -0.172 1.00 0.33 H +ATOM 85 HA ARG A 4 -4.628 1.766 0.634 1.00 0.29 H +ATOM 86 HB2 ARG A 4 -7.055 0.979 2.246 1.00 0.67 H +ATOM 87 HB3 ARG A 4 -5.478 1.315 2.950 1.00 0.82 H +ATOM 88 HG2 ARG A 4 -7.109 3.269 1.333 1.00 1.41 H +ATOM 89 HG3 ARG A 4 -6.999 3.235 3.093 1.00 1.45 H +ATOM 90 HD2 ARG A 4 -4.598 3.546 1.300 1.00 1.29 H +ATOM 91 HD3 ARG A 4 -5.513 4.914 1.918 1.00 1.06 H +ATOM 92 HE ARG A 4 -4.468 3.029 3.884 1.00 1.46 H +ATOM 93 HH11 ARG A 4 -4.182 6.095 2.239 1.00 1.34 H +ATOM 94 HH12 ARG A 4 -3.063 6.767 3.378 1.00 1.35 H +ATOM 95 HH21 ARG A 4 -2.965 3.906 5.410 1.00 2.46 H +ATOM 96 HH22 ARG A 4 -2.379 5.529 5.184 1.00 2.10 H +ATOM 97 N ARG A 5 -5.722 -1.269 0.483 1.00 0.22 N +ATOM 98 CA ARG A 5 -5.304 -2.665 0.410 1.00 0.29 C +ATOM 99 C ARG A 5 -3.992 -2.782 -0.363 1.00 0.25 C +ATOM 100 O ARG A 5 -3.013 -3.343 0.127 1.00 0.32 O +ATOM 101 CB ARG A 5 -6.398 -3.479 -0.284 1.00 0.37 C +ATOM 102 CG ARG A 5 -6.141 -4.974 -0.340 1.00 0.90 C +ATOM 103 CD ARG A 5 -7.265 -5.673 -1.084 1.00 0.89 C +ATOM 104 NE ARG A 5 -7.149 -7.129 -1.061 1.00 1.49 N +ATOM 105 CZ ARG A 5 -8.156 -7.945 -1.365 1.00 1.77 C +ATOM 106 NH1 ARG A 5 -9.332 -7.433 -1.714 1.00 1.45 N +ATOM 107 NH2 ARG A 5 -7.980 -9.258 -1.324 1.00 2.70 N +ATOM 108 H ARG A 5 -6.617 -1.027 0.175 1.00 0.24 H +ATOM 109 HA ARG A 5 -5.162 -3.034 1.415 1.00 0.37 H +ATOM 110 HB2 ARG A 5 -7.329 -3.320 0.240 1.00 0.92 H +ATOM 111 HB3 ARG A 5 -6.504 -3.118 -1.298 1.00 0.72 H +ATOM 112 HG2 ARG A 5 -5.209 -5.151 -0.859 1.00 1.29 H +ATOM 113 HG3 ARG A 5 -6.083 -5.363 0.666 1.00 1.42 H +ATOM 114 HD2 ARG A 5 -8.206 -5.396 -0.630 1.00 1.52 H +ATOM 115 HD3 ARG A 5 -7.255 -5.342 -2.111 1.00 0.93 H +ATOM 116 HE ARG A 5 -6.276 -7.517 -0.812 1.00 2.03 H +ATOM 117 HH11 ARG A 5 -9.454 -6.440 -1.751 1.00 1.37 H +ATOM 118 HH12 ARG A 5 -10.106 -8.036 -1.938 1.00 1.73 H +ATOM 119 HH21 ARG A 5 -7.079 -9.636 -1.061 1.00 3.26 H +ATOM 120 HH22 ARG A 5 -8.726 -9.877 -1.561 1.00 2.93 H +ATOM 121 N TRP A 6 -3.978 -2.235 -1.573 1.00 0.21 N +ATOM 122 CA TRP A 6 -2.787 -2.261 -2.416 1.00 0.27 C +ATOM 123 C TRP A 6 -1.735 -1.294 -1.888 1.00 0.22 C +ATOM 124 O TRP A 6 -0.537 -1.501 -2.072 1.00 0.26 O +ATOM 125 CB TRP A 6 -3.140 -1.906 -3.858 1.00 0.34 C +ATOM 126 CG TRP A 6 -4.323 -2.661 -4.369 1.00 0.35 C +ATOM 127 CD1 TRP A 6 -4.495 -4.013 -4.384 1.00 0.43 C +ATOM 128 CD2 TRP A 6 -5.501 -2.101 -4.942 1.00 0.34 C +ATOM 129 NE1 TRP A 6 -5.714 -4.323 -4.923 1.00 0.49 N +ATOM 130 CE2 TRP A 6 -6.353 -3.168 -5.279 1.00 0.43 C +ATOM 131 CE3 TRP A 6 -5.919 -0.796 -5.199 1.00 0.32 C +ATOM 132 CZ2 TRP A 6 -7.601 -2.967 -5.863 1.00 0.48 C +ATOM 133 CZ3 TRP A 6 -7.154 -0.598 -5.778 1.00 0.37 C +ATOM 134 CH2 TRP A 6 -7.983 -1.677 -6.105 1.00 0.44 C +ATOM 135 H TRP A 6 -4.791 -1.802 -1.910 1.00 0.19 H +ATOM 136 HA TRP A 6 -2.385 -3.264 -2.388 1.00 0.34 H +ATOM 137 HB2 TRP A 6 -3.364 -0.851 -3.922 1.00 0.34 H +ATOM 138 HB3 TRP A 6 -2.296 -2.128 -4.495 1.00 0.47 H +ATOM 139 HD1 TRP A 6 -3.772 -4.721 -4.016 1.00 0.48 H +ATOM 140 HE1 TRP A 6 -6.069 -5.232 -5.033 1.00 0.58 H +ATOM 141 HE3 TRP A 6 -5.293 0.050 -4.946 1.00 0.32 H +ATOM 142 HZ2 TRP A 6 -8.254 -3.788 -6.119 1.00 0.57 H +ATOM 143 HZ3 TRP A 6 -7.495 0.406 -5.985 1.00 0.39 H +ATOM 144 HH2 TRP A 6 -8.943 -1.471 -6.557 1.00 0.50 H +ATOM 145 N TRP A 7 -2.205 -0.217 -1.262 1.00 0.17 N +ATOM 146 CA TRP A 7 -1.336 0.744 -0.584 1.00 0.18 C +ATOM 147 C TRP A 7 -0.332 0.028 0.327 1.00 0.16 C +ATOM 148 O TRP A 7 0.838 0.403 0.387 1.00 0.19 O +ATOM 149 CB TRP A 7 -2.201 1.708 0.234 1.00 0.20 C +ATOM 150 CG TRP A 7 -1.457 2.834 0.882 1.00 0.34 C +ATOM 151 CD1 TRP A 7 -0.808 2.817 2.083 1.00 0.44 C +ATOM 152 CD2 TRP A 7 -1.323 4.161 0.374 1.00 0.51 C +ATOM 153 NE1 TRP A 7 -0.274 4.056 2.348 1.00 0.62 N +ATOM 154 CE2 TRP A 7 -0.578 4.897 1.312 1.00 0.65 C +ATOM 155 CE3 TRP A 7 -1.763 4.795 -0.790 1.00 0.62 C +ATOM 156 CZ2 TRP A 7 -0.264 6.238 1.122 1.00 0.85 C +ATOM 157 CZ3 TRP A 7 -1.449 6.129 -0.981 1.00 0.81 C +ATOM 158 CH2 TRP A 7 -0.705 6.837 -0.028 1.00 0.91 C +ATOM 159 H TRP A 7 -3.176 -0.049 -1.276 1.00 0.17 H +ATOM 160 HA TRP A 7 -0.802 1.304 -1.338 1.00 0.25 H +ATOM 161 HB2 TRP A 7 -2.947 2.138 -0.415 1.00 0.28 H +ATOM 162 HB3 TRP A 7 -2.698 1.150 1.014 1.00 0.20 H +ATOM 163 HD1 TRP A 7 -0.732 1.948 2.720 1.00 0.45 H +ATOM 164 HE1 TRP A 7 0.238 4.301 3.147 1.00 0.74 H +ATOM 165 HE3 TRP A 7 -2.336 4.258 -1.532 1.00 0.59 H +ATOM 166 HZ2 TRP A 7 0.304 6.797 1.850 1.00 0.97 H +ATOM 167 HZ3 TRP A 7 -1.779 6.639 -1.873 1.00 0.92 H +ATOM 168 HH2 TRP A 7 -0.486 7.878 -0.216 1.00 1.07 H +ATOM 169 N ARG A 8 -0.796 -1.014 1.018 1.00 0.16 N +ATOM 170 CA ARG A 8 0.058 -1.788 1.918 1.00 0.22 C +ATOM 171 C ARG A 8 1.169 -2.486 1.134 1.00 0.20 C +ATOM 172 O ARG A 8 2.295 -2.631 1.616 1.00 0.23 O +ATOM 173 CB ARG A 8 -0.768 -2.839 2.669 1.00 0.36 C +ATOM 174 CG ARG A 8 -2.000 -2.287 3.370 1.00 0.93 C +ATOM 175 CD ARG A 8 -2.825 -3.407 3.984 1.00 1.11 C +ATOM 176 NE ARG A 8 -4.156 -2.958 4.395 1.00 1.71 N +ATOM 177 CZ ARG A 8 -5.246 -3.723 4.329 1.00 2.38 C +ATOM 178 NH1 ARG A 8 -5.147 -4.992 3.946 1.00 2.43 N +ATOM 179 NH2 ARG A 8 -6.426 -3.227 4.672 1.00 3.45 N +ATOM 180 H ARG A 8 -1.740 -1.264 0.923 1.00 0.16 H +ATOM 181 HA ARG A 8 0.503 -1.108 2.626 1.00 0.28 H +ATOM 182 HB2 ARG A 8 -1.091 -3.591 1.966 1.00 1.17 H +ATOM 183 HB3 ARG A 8 -0.138 -3.306 3.411 1.00 1.04 H +ATOM 184 HG2 ARG A 8 -1.690 -1.609 4.150 1.00 1.48 H +ATOM 185 HG3 ARG A 8 -2.606 -1.759 2.647 1.00 1.64 H +ATOM 186 HD2 ARG A 8 -2.937 -4.196 3.251 1.00 1.70 H +ATOM 187 HD3 ARG A 8 -2.301 -3.795 4.846 1.00 1.56 H +ATOM 188 HE ARG A 8 -4.242 -2.030 4.719 1.00 2.17 H +ATOM 189 HH11 ARG A 8 -4.250 -5.380 3.707 1.00 2.23 H +ATOM 190 HH12 ARG A 8 -5.970 -5.575 3.892 1.00 3.07 H +ATOM 191 HH21 ARG A 8 -6.498 -2.274 4.988 1.00 3.87 H +ATOM 192 HH22 ARG A 8 -7.256 -3.797 4.608 1.00 4.01 H +ATOM 193 N ARG A 9 0.834 -2.910 -0.078 1.00 0.21 N +ATOM 194 CA ARG A 9 1.781 -3.578 -0.962 1.00 0.25 C +ATOM 195 C ARG A 9 2.830 -2.578 -1.433 1.00 0.21 C +ATOM 196 O ARG A 9 4.029 -2.847 -1.384 1.00 0.26 O +ATOM 197 CB ARG A 9 1.033 -4.165 -2.161 1.00 0.33 C +ATOM 198 CG ARG A 9 1.875 -5.058 -3.051 1.00 1.21 C +ATOM 199 CD ARG A 9 1.092 -5.464 -4.288 1.00 1.46 C +ATOM 200 NE ARG A 9 1.695 -6.594 -4.992 1.00 2.08 N +ATOM 201 CZ ARG A 9 1.261 -7.051 -6.165 1.00 2.69 C +ATOM 202 NH1 ARG A 9 0.317 -6.393 -6.826 1.00 2.94 N +ATOM 203 NH2 ARG A 9 1.790 -8.149 -6.696 1.00 3.48 N +ATOM 204 H ARG A 9 -0.080 -2.754 -0.397 1.00 0.22 H +ATOM 205 HA ARG A 9 2.263 -4.373 -0.410 1.00 0.30 H +ATOM 206 HB2 ARG A 9 0.198 -4.745 -1.795 1.00 0.74 H +ATOM 207 HB3 ARG A 9 0.656 -3.350 -2.762 1.00 0.93 H +ATOM 208 HG2 ARG A 9 2.757 -4.513 -3.355 1.00 1.80 H +ATOM 209 HG3 ARG A 9 2.157 -5.943 -2.501 1.00 1.91 H +ATOM 210 HD2 ARG A 9 0.091 -5.733 -3.989 1.00 1.70 H +ATOM 211 HD3 ARG A 9 1.049 -4.619 -4.959 1.00 1.90 H +ATOM 212 HE ARG A 9 2.448 -7.062 -4.542 1.00 2.43 H +ATOM 213 HH11 ARG A 9 -0.066 -5.543 -6.450 1.00 2.79 H +ATOM 214 HH12 ARG A 9 -0.033 -6.754 -7.701 1.00 3.57 H +ATOM 215 HH21 ARG A 9 2.528 -8.647 -6.212 1.00 3.76 H +ATOM 216 HH22 ARG A 9 1.459 -8.494 -7.578 1.00 3.99 H +ATOM 217 N TRP A 10 2.354 -1.420 -1.876 1.00 0.18 N +ATOM 218 CA TRP A 10 3.219 -0.314 -2.265 1.00 0.18 C +ATOM 219 C TRP A 10 4.161 0.065 -1.119 1.00 0.15 C +ATOM 220 O TRP A 10 5.364 0.233 -1.319 1.00 0.15 O +ATOM 221 CB TRP A 10 2.354 0.884 -2.685 1.00 0.24 C +ATOM 222 CG TRP A 10 3.008 2.214 -2.471 1.00 0.27 C +ATOM 223 CD1 TRP A 10 2.753 3.094 -1.461 1.00 0.32 C +ATOM 224 CD2 TRP A 10 4.023 2.815 -3.281 1.00 0.33 C +ATOM 225 NE1 TRP A 10 3.548 4.206 -1.591 1.00 0.39 N +ATOM 226 CE2 TRP A 10 4.336 4.058 -2.702 1.00 0.39 C +ATOM 227 CE3 TRP A 10 4.701 2.423 -4.440 1.00 0.39 C +ATOM 228 CZ2 TRP A 10 5.295 4.910 -3.243 1.00 0.48 C +ATOM 229 CZ3 TRP A 10 5.650 3.271 -4.976 1.00 0.49 C +ATOM 230 CH2 TRP A 10 5.940 4.504 -4.377 1.00 0.53 C +ATOM 231 H TRP A 10 1.378 -1.303 -1.946 1.00 0.20 H +ATOM 232 HA TRP A 10 3.809 -0.633 -3.111 1.00 0.19 H +ATOM 233 HB2 TRP A 10 2.121 0.800 -3.740 1.00 0.29 H +ATOM 234 HB3 TRP A 10 1.434 0.869 -2.119 1.00 0.27 H +ATOM 235 HD1 TRP A 10 2.034 2.922 -0.679 1.00 0.36 H +ATOM 236 HE1 TRP A 10 3.549 4.980 -0.990 1.00 0.45 H +ATOM 237 HE3 TRP A 10 4.492 1.476 -4.913 1.00 0.39 H +ATOM 238 HZ2 TRP A 10 5.536 5.859 -2.785 1.00 0.54 H +ATOM 239 HZ3 TRP A 10 6.182 2.984 -5.872 1.00 0.57 H +ATOM 240 HH2 TRP A 10 6.691 5.135 -4.829 1.00 0.62 H +ATOM 241 N TRP A 11 3.594 0.173 0.075 1.00 0.16 N +ATOM 242 CA TRP A 11 4.341 0.547 1.268 1.00 0.17 C +ATOM 243 C TRP A 11 5.488 -0.429 1.534 1.00 0.14 C +ATOM 244 O TRP A 11 6.647 -0.029 1.636 1.00 0.18 O +ATOM 245 CB TRP A 11 3.389 0.582 2.468 1.00 0.23 C +ATOM 246 CG TRP A 11 3.610 1.746 3.382 1.00 0.36 C +ATOM 247 CD1 TRP A 11 2.773 2.807 3.571 1.00 0.48 C +ATOM 248 CD2 TRP A 11 4.740 1.968 4.230 1.00 0.43 C +ATOM 249 NE1 TRP A 11 3.314 3.677 4.490 1.00 0.61 N +ATOM 250 CE2 TRP A 11 4.522 3.181 4.908 1.00 0.58 C +ATOM 251 CE3 TRP A 11 5.915 1.253 4.480 1.00 0.44 C +ATOM 252 CZ2 TRP A 11 5.440 3.694 5.823 1.00 0.71 C +ATOM 253 CZ3 TRP A 11 6.825 1.762 5.387 1.00 0.57 C +ATOM 254 CH2 TRP A 11 6.583 2.972 6.052 1.00 0.69 C +ATOM 255 H TRP A 11 2.627 0.010 0.153 1.00 0.19 H +ATOM 256 HA TRP A 11 4.752 1.533 1.115 1.00 0.20 H +ATOM 257 HB2 TRP A 11 2.371 0.636 2.109 1.00 0.28 H +ATOM 258 HB3 TRP A 11 3.513 -0.323 3.044 1.00 0.24 H +ATOM 259 HD1 TRP A 11 1.825 2.930 3.067 1.00 0.51 H +ATOM 260 HE1 TRP A 11 2.900 4.515 4.796 1.00 0.72 H +ATOM 261 HE3 TRP A 11 6.118 0.322 3.971 1.00 0.37 H +ATOM 262 HZ2 TRP A 11 5.269 4.625 6.341 1.00 0.83 H +ATOM 263 HZ3 TRP A 11 7.740 1.222 5.594 1.00 0.61 H +ATOM 264 HH2 TRP A 11 7.322 3.335 6.753 1.00 0.80 H +ATOM 265 N ARG A 12 5.157 -1.711 1.622 1.00 0.16 N +ATOM 266 CA ARG A 12 6.142 -2.729 1.977 1.00 0.22 C +ATOM 267 C ARG A 12 7.209 -2.888 0.898 1.00 0.21 C +ATOM 268 O ARG A 12 8.359 -3.196 1.203 1.00 0.27 O +ATOM 269 CB ARG A 12 5.464 -4.077 2.247 1.00 0.33 C +ATOM 270 CG ARG A 12 4.698 -4.645 1.064 1.00 1.49 C +ATOM 271 CD ARG A 12 4.121 -6.016 1.384 1.00 1.87 C +ATOM 272 NE ARG A 12 3.280 -5.988 2.580 1.00 2.29 N +ATOM 273 CZ ARG A 12 2.854 -7.079 3.211 1.00 2.74 C +ATOM 274 NH1 ARG A 12 3.164 -8.283 2.738 1.00 3.00 N +ATOM 275 NH2 ARG A 12 2.126 -6.961 4.313 1.00 3.27 N +ATOM 276 H ARG A 12 4.229 -1.974 1.448 1.00 0.19 H +ATOM 277 HA ARG A 12 6.623 -2.402 2.887 1.00 0.27 H +ATOM 278 HB2 ARG A 12 6.223 -4.794 2.530 1.00 0.95 H +ATOM 279 HB3 ARG A 12 4.775 -3.958 3.071 1.00 0.86 H +ATOM 280 HG2 ARG A 12 3.890 -3.971 0.814 1.00 2.00 H +ATOM 281 HG3 ARG A 12 5.370 -4.734 0.221 1.00 2.03 H +ATOM 282 HD2 ARG A 12 3.528 -6.350 0.547 1.00 2.25 H +ATOM 283 HD3 ARG A 12 4.938 -6.704 1.546 1.00 1.95 H +ATOM 284 HE ARG A 12 3.040 -5.106 2.939 1.00 2.50 H +ATOM 285 HH11 ARG A 12 3.715 -8.373 1.903 1.00 2.91 H +ATOM 286 HH12 ARG A 12 2.848 -9.113 3.220 1.00 3.51 H +ATOM 287 HH21 ARG A 12 1.894 -6.056 4.668 1.00 3.44 H +ATOM 288 HH22 ARG A 12 1.805 -7.784 4.805 1.00 3.66 H +ATOM 289 N ARG A 13 6.828 -2.700 -0.360 1.00 0.18 N +ATOM 290 CA ARG A 13 7.778 -2.826 -1.460 1.00 0.22 C +ATOM 291 C ARG A 13 8.735 -1.641 -1.530 1.00 0.21 C +ATOM 292 O ARG A 13 9.942 -1.797 -1.363 1.00 0.25 O +ATOM 293 CB ARG A 13 7.051 -2.970 -2.800 1.00 0.28 C +ATOM 294 CG ARG A 13 6.433 -4.344 -3.038 1.00 0.93 C +ATOM 295 CD ARG A 13 7.471 -5.452 -2.940 1.00 1.38 C +ATOM 296 NE ARG A 13 8.663 -5.175 -3.747 1.00 1.86 N +ATOM 297 CZ ARG A 13 9.907 -5.411 -3.328 1.00 2.76 C +ATOM 298 NH1 ARG A 13 10.119 -5.973 -2.142 1.00 3.47 N +ATOM 299 NH2 ARG A 13 10.941 -5.104 -4.099 1.00 3.35 N +ATOM 300 H ARG A 13 5.889 -2.477 -0.553 1.00 0.17 H +ATOM 301 HA ARG A 13 8.359 -3.719 -1.289 1.00 0.28 H +ATOM 302 HB2 ARG A 13 6.260 -2.234 -2.843 1.00 0.66 H +ATOM 303 HB3 ARG A 13 7.752 -2.774 -3.598 1.00 0.82 H +ATOM 304 HG2 ARG A 13 5.668 -4.518 -2.295 1.00 1.57 H +ATOM 305 HG3 ARG A 13 5.991 -4.363 -4.021 1.00 1.64 H +ATOM 306 HD2 ARG A 13 7.766 -5.560 -1.907 1.00 2.01 H +ATOM 307 HD3 ARG A 13 7.024 -6.374 -3.282 1.00 1.74 H +ATOM 308 HE ARG A 13 8.529 -4.779 -4.645 1.00 1.99 H +ATOM 309 HH11 ARG A 13 9.349 -6.230 -1.557 1.00 3.38 H +ATOM 310 HH12 ARG A 13 11.065 -6.125 -1.817 1.00 4.31 H +ATOM 311 HH21 ARG A 13 10.795 -4.691 -5.005 1.00 3.32 H +ATOM 312 HH22 ARG A 13 11.876 -5.284 -3.784 1.00 4.06 H +ATOM 313 N TRP A 14 8.186 -0.463 -1.780 1.00 0.20 N +ATOM 314 CA TRP A 14 9.002 0.707 -2.080 1.00 0.24 C +ATOM 315 C TRP A 14 9.692 1.280 -0.844 1.00 0.21 C +ATOM 316 O TRP A 14 10.895 1.529 -0.855 1.00 0.27 O +ATOM 317 CB TRP A 14 8.142 1.784 -2.735 1.00 0.31 C +ATOM 318 CG TRP A 14 8.938 2.859 -3.414 1.00 0.42 C +ATOM 319 CD1 TRP A 14 9.429 2.821 -4.685 1.00 0.54 C +ATOM 320 CD2 TRP A 14 9.328 4.132 -2.874 1.00 0.48 C +ATOM 321 NE1 TRP A 14 10.112 3.978 -4.967 1.00 0.64 N +ATOM 322 CE2 TRP A 14 10.060 4.802 -3.875 1.00 0.60 C +ATOM 323 CE3 TRP A 14 9.135 4.771 -1.646 1.00 0.49 C +ATOM 324 CZ2 TRP A 14 10.597 6.073 -3.683 1.00 0.70 C +ATOM 325 CZ3 TRP A 14 9.666 6.034 -1.459 1.00 0.62 C +ATOM 326 CH2 TRP A 14 10.388 6.673 -2.473 1.00 0.71 C +ATOM 327 H TRP A 14 7.207 -0.375 -1.761 1.00 0.19 H +ATOM 328 HA TRP A 14 9.759 0.400 -2.781 1.00 0.30 H +ATOM 329 HB2 TRP A 14 7.506 1.324 -3.476 1.00 0.37 H +ATOM 330 HB3 TRP A 14 7.526 2.250 -1.980 1.00 0.26 H +ATOM 331 HD1 TRP A 14 9.302 1.988 -5.356 1.00 0.59 H +ATOM 332 HE1 TRP A 14 10.556 4.183 -5.820 1.00 0.74 H +ATOM 333 HE3 TRP A 14 8.581 4.297 -0.852 1.00 0.44 H +ATOM 334 HZ2 TRP A 14 11.159 6.578 -4.454 1.00 0.80 H +ATOM 335 HZ3 TRP A 14 9.523 6.543 -0.516 1.00 0.67 H +ATOM 336 HH2 TRP A 14 10.787 7.662 -2.282 1.00 0.80 H +ATOM 337 N ARG A 15 8.920 1.501 0.213 1.00 0.20 N +ATOM 338 CA ARG A 15 9.405 2.248 1.369 1.00 0.22 C +ATOM 339 C ARG A 15 10.411 1.475 2.215 1.00 0.26 C +ATOM 340 O ARG A 15 11.306 2.075 2.816 1.00 0.44 O +ATOM 341 CB ARG A 15 8.237 2.708 2.244 1.00 0.41 C +ATOM 342 CG ARG A 15 7.594 4.003 1.774 1.00 0.57 C +ATOM 343 CD ARG A 15 6.691 3.804 0.563 1.00 0.40 C +ATOM 344 NE ARG A 15 6.185 5.080 0.057 1.00 0.46 N +ATOM 345 CZ ARG A 15 5.293 5.837 0.694 1.00 0.82 C +ATOM 346 NH1 ARG A 15 4.741 5.416 1.824 1.00 1.35 N +ATOM 347 NH2 ARG A 15 4.947 7.011 0.186 1.00 0.88 N +ATOM 348 H ARG A 15 8.005 1.149 0.216 1.00 0.25 H +ATOM 349 HA ARG A 15 9.902 3.129 0.988 1.00 0.28 H +ATOM 350 HB2 ARG A 15 7.480 1.936 2.248 1.00 0.94 H +ATOM 351 HB3 ARG A 15 8.593 2.853 3.254 1.00 1.01 H +ATOM 352 HG2 ARG A 15 7.005 4.412 2.581 1.00 1.12 H +ATOM 353 HG3 ARG A 15 8.375 4.699 1.513 1.00 1.13 H +ATOM 354 HD2 ARG A 15 7.257 3.318 -0.218 1.00 0.45 H +ATOM 355 HD3 ARG A 15 5.857 3.177 0.845 1.00 0.45 H +ATOM 356 HE ARG A 15 6.550 5.402 -0.802 1.00 0.63 H +ATOM 357 HH11 ARG A 15 4.987 4.523 2.203 1.00 1.40 H +ATOM 358 HH12 ARG A 15 4.088 6.003 2.320 1.00 1.76 H +ATOM 359 HH21 ARG A 15 5.366 7.330 -0.679 1.00 0.77 H +ATOM 360 HH22 ARG A 15 4.276 7.591 0.654 1.00 1.22 H +ATOM 361 N ARG A 16 10.276 0.159 2.269 1.00 0.40 N +ATOM 362 CA ARG A 16 11.097 -0.641 3.168 1.00 0.55 C +ATOM 363 C ARG A 16 12.448 -0.958 2.542 1.00 1.46 C +ATOM 364 O ARG A 16 13.396 -0.174 2.752 1.00 2.20 O +ATOM 365 CB ARG A 16 10.373 -1.930 3.556 1.00 1.14 C +ATOM 366 CG ARG A 16 9.006 -1.697 4.186 1.00 2.07 C +ATOM 367 CD ARG A 16 8.476 -2.962 4.837 1.00 2.76 C +ATOM 368 NE ARG A 16 9.269 -3.343 6.003 1.00 3.02 N +ATOM 369 CZ ARG A 16 9.291 -4.564 6.524 1.00 3.81 C +ATOM 370 NH1 ARG A 16 8.571 -5.537 5.984 1.00 4.43 N +ATOM 371 NH2 ARG A 16 10.039 -4.818 7.585 1.00 4.37 N +ATOM 372 OXT ARG A 16 12.566 -1.987 1.850 1.00 2.24 O +ATOM 373 H ARG A 16 9.634 -0.285 1.678 1.00 0.55 H +ATOM 374 HA ARG A 16 11.262 -0.056 4.061 1.00 1.33 H +ATOM 375 HB2 ARG A 16 10.241 -2.532 2.670 1.00 1.66 H +ATOM 376 HB3 ARG A 16 10.984 -2.472 4.261 1.00 1.64 H +ATOM 377 HG2 ARG A 16 9.091 -0.926 4.937 1.00 2.52 H +ATOM 378 HG3 ARG A 16 8.315 -1.381 3.419 1.00 2.56 H +ATOM 379 HD2 ARG A 16 7.455 -2.794 5.149 1.00 3.30 H +ATOM 380 HD3 ARG A 16 8.505 -3.765 4.116 1.00 3.15 H +ATOM 381 HE ARG A 16 9.818 -2.635 6.426 1.00 2.98 H +ATOM 382 HH11 ARG A 16 8.005 -5.358 5.180 1.00 4.37 H +ATOM 383 HH12 ARG A 16 8.597 -6.466 6.378 1.00 5.17 H +ATOM 384 HH21 ARG A 16 10.598 -4.094 7.996 1.00 4.32 H +ATOM 385 HH22 ARG A 16 10.040 -5.738 7.993 1.00 5.07 H +TER 386 ARG A 16 +ENDMDL +MODEL 9 +ATOM 1 N ARG A 1 -12.735 0.805 1.431 1.00 0.94 N +ATOM 2 CA ARG A 1 -11.309 1.107 1.566 1.00 0.72 C +ATOM 3 C ARG A 1 -10.450 0.196 0.682 1.00 0.60 C +ATOM 4 O ARG A 1 -9.354 -0.212 1.071 1.00 0.64 O +ATOM 5 CB ARG A 1 -10.899 0.951 3.027 1.00 1.24 C +ATOM 6 CG ARG A 1 -11.176 -0.441 3.577 1.00 1.81 C +ATOM 7 CD ARG A 1 -10.818 -0.560 5.045 1.00 2.42 C +ATOM 8 NE ARG A 1 -11.088 -1.905 5.541 1.00 3.29 N +ATOM 9 CZ ARG A 1 -10.790 -2.336 6.760 1.00 4.10 C +ATOM 10 NH1 ARG A 1 -10.259 -1.512 7.656 1.00 4.22 N +ATOM 11 NH2 ARG A 1 -11.046 -3.598 7.084 1.00 5.01 N +ATOM 12 H ARG A 1 -13.158 0.230 2.107 1.00 1.36 H +ATOM 13 HA ARG A 1 -11.154 2.130 1.264 1.00 0.90 H +ATOM 14 HB2 ARG A 1 -9.841 1.151 3.117 1.00 1.52 H +ATOM 15 HB3 ARG A 1 -11.448 1.667 3.624 1.00 1.64 H +ATOM 16 HG2 ARG A 1 -12.228 -0.656 3.458 1.00 2.17 H +ATOM 17 HG3 ARG A 1 -10.594 -1.158 3.013 1.00 2.13 H +ATOM 18 HD2 ARG A 1 -9.766 -0.338 5.173 1.00 2.35 H +ATOM 19 HD3 ARG A 1 -11.407 0.148 5.608 1.00 2.78 H +ATOM 20 HE ARG A 1 -11.516 -2.534 4.908 1.00 3.48 H +ATOM 21 HH11 ARG A 1 -10.076 -0.550 7.416 1.00 3.76 H +ATOM 22 HH12 ARG A 1 -10.033 -1.845 8.581 1.00 4.94 H +ATOM 23 HH21 ARG A 1 -11.455 -4.217 6.411 1.00 5.16 H +ATOM 24 HH22 ARG A 1 -10.830 -3.943 8.005 1.00 5.67 H +ATOM 25 N ARG A 2 -10.942 -0.077 -0.523 1.00 0.54 N +ATOM 26 CA ARG A 2 -10.262 -0.960 -1.481 1.00 0.51 C +ATOM 27 C ARG A 2 -8.817 -0.534 -1.749 1.00 0.39 C +ATOM 28 O ARG A 2 -7.955 -1.363 -2.042 1.00 0.41 O +ATOM 29 CB ARG A 2 -11.058 -1.038 -2.801 1.00 0.59 C +ATOM 30 CG ARG A 2 -11.733 0.271 -3.230 1.00 1.27 C +ATOM 31 CD ARG A 2 -10.748 1.298 -3.773 1.00 2.13 C +ATOM 32 NE ARG A 2 -11.394 2.588 -4.010 1.00 2.80 N +ATOM 33 CZ ARG A 2 -10.752 3.715 -4.323 1.00 3.73 C +ATOM 34 NH1 ARG A 2 -9.435 3.720 -4.478 1.00 4.17 N +ATOM 35 NH2 ARG A 2 -11.442 4.836 -4.484 1.00 4.44 N +ATOM 36 H ARG A 2 -11.794 0.333 -0.782 1.00 0.59 H +ATOM 37 HA ARG A 2 -10.241 -1.945 -1.040 1.00 0.60 H +ATOM 38 HB2 ARG A 2 -10.383 -1.336 -3.585 1.00 0.87 H +ATOM 39 HB3 ARG A 2 -11.823 -1.794 -2.696 1.00 1.05 H +ATOM 40 HG2 ARG A 2 -12.458 0.051 -3.999 1.00 1.80 H +ATOM 41 HG3 ARG A 2 -12.241 0.696 -2.377 1.00 1.44 H +ATOM 42 HD2 ARG A 2 -9.951 1.431 -3.054 1.00 2.58 H +ATOM 43 HD3 ARG A 2 -10.337 0.933 -4.701 1.00 2.36 H +ATOM 44 HE ARG A 2 -12.381 2.620 -3.921 1.00 2.78 H +ATOM 45 HH11 ARG A 2 -8.910 2.877 -4.365 1.00 3.85 H +ATOM 46 HH12 ARG A 2 -8.955 4.574 -4.708 1.00 4.97 H +ATOM 47 HH21 ARG A 2 -12.440 4.833 -4.371 1.00 4.37 H +ATOM 48 HH22 ARG A 2 -10.972 5.693 -4.726 1.00 5.17 H +ATOM 49 N TRP A 3 -8.567 0.761 -1.644 1.00 0.34 N +ATOM 50 CA TRP A 3 -7.260 1.328 -1.957 1.00 0.29 C +ATOM 51 C TRP A 3 -6.185 0.883 -0.964 1.00 0.22 C +ATOM 52 O TRP A 3 -5.020 0.754 -1.328 1.00 0.20 O +ATOM 53 CB TRP A 3 -7.342 2.859 -2.020 1.00 0.42 C +ATOM 54 CG TRP A 3 -7.966 3.498 -0.808 1.00 0.53 C +ATOM 55 CD1 TRP A 3 -9.296 3.565 -0.506 1.00 0.60 C +ATOM 56 CD2 TRP A 3 -7.283 4.179 0.248 1.00 0.65 C +ATOM 57 NE1 TRP A 3 -9.475 4.230 0.682 1.00 0.75 N +ATOM 58 CE2 TRP A 3 -8.256 4.622 1.159 1.00 0.79 C +ATOM 59 CE3 TRP A 3 -5.938 4.453 0.512 1.00 0.67 C +ATOM 60 CZ2 TRP A 3 -7.927 5.326 2.315 1.00 0.95 C +ATOM 61 CZ3 TRP A 3 -5.614 5.151 1.657 1.00 0.83 C +ATOM 62 CH2 TRP A 3 -6.603 5.580 2.546 1.00 0.96 C +ATOM 63 H TRP A 3 -9.281 1.354 -1.333 1.00 0.39 H +ATOM 64 HA TRP A 3 -6.980 0.960 -2.933 1.00 0.31 H +ATOM 65 HB2 TRP A 3 -6.346 3.257 -2.124 1.00 0.44 H +ATOM 66 HB3 TRP A 3 -7.927 3.142 -2.885 1.00 0.48 H +ATOM 67 HD1 TRP A 3 -10.079 3.140 -1.114 1.00 0.57 H +ATOM 68 HE1 TRP A 3 -10.343 4.402 1.119 1.00 0.84 H +ATOM 69 HE3 TRP A 3 -5.157 4.128 -0.164 1.00 0.59 H +ATOM 70 HZ2 TRP A 3 -8.678 5.663 3.013 1.00 1.06 H +ATOM 71 HZ3 TRP A 3 -4.580 5.371 1.877 1.00 0.86 H +ATOM 72 HH2 TRP A 3 -6.302 6.123 3.429 1.00 1.10 H +ATOM 73 N ARG A 4 -6.584 0.634 0.282 1.00 0.25 N +ATOM 74 CA ARG A 4 -5.644 0.261 1.344 1.00 0.26 C +ATOM 75 C ARG A 4 -4.851 -0.999 0.988 1.00 0.20 C +ATOM 76 O ARG A 4 -3.708 -1.169 1.426 1.00 0.22 O +ATOM 77 CB ARG A 4 -6.375 0.061 2.673 1.00 0.39 C +ATOM 78 CG ARG A 4 -6.858 1.341 3.318 1.00 0.93 C +ATOM 79 CD ARG A 4 -5.711 2.185 3.848 1.00 0.78 C +ATOM 80 NE ARG A 4 -6.207 3.186 4.782 1.00 0.93 N +ATOM 81 CZ ARG A 4 -5.432 4.038 5.455 1.00 1.11 C +ATOM 82 NH1 ARG A 4 -4.121 4.040 5.261 1.00 1.09 N +ATOM 83 NH2 ARG A 4 -5.972 4.889 6.317 1.00 1.91 N +ATOM 84 H ARG A 4 -7.541 0.685 0.492 1.00 0.33 H +ATOM 85 HA ARG A 4 -4.948 1.075 1.456 1.00 0.29 H +ATOM 86 HB2 ARG A 4 -7.235 -0.562 2.510 1.00 0.67 H +ATOM 87 HB3 ARG A 4 -5.708 -0.431 3.362 1.00 0.82 H +ATOM 88 HG2 ARG A 4 -7.401 1.917 2.584 1.00 1.41 H +ATOM 89 HG3 ARG A 4 -7.519 1.089 4.137 1.00 1.45 H +ATOM 90 HD2 ARG A 4 -5.005 1.544 4.355 1.00 1.29 H +ATOM 91 HD3 ARG A 4 -5.221 2.682 3.023 1.00 1.06 H +ATOM 92 HE ARG A 4 -7.185 3.214 4.923 1.00 1.46 H +ATOM 93 HH11 ARG A 4 -3.711 3.407 4.604 1.00 1.34 H +ATOM 94 HH12 ARG A 4 -3.529 4.682 5.770 1.00 1.35 H +ATOM 95 HH21 ARG A 4 -6.965 4.900 6.455 1.00 2.46 H +ATOM 96 HH22 ARG A 4 -5.387 5.519 6.849 1.00 2.10 H +ATOM 97 N ARG A 5 -5.464 -1.878 0.208 1.00 0.22 N +ATOM 98 CA ARG A 5 -4.804 -3.105 -0.232 1.00 0.29 C +ATOM 99 C ARG A 5 -3.514 -2.803 -0.987 1.00 0.25 C +ATOM 100 O ARG A 5 -2.435 -3.257 -0.605 1.00 0.32 O +ATOM 101 CB ARG A 5 -5.734 -3.928 -1.125 1.00 0.37 C +ATOM 102 CG ARG A 5 -6.875 -4.591 -0.372 1.00 0.90 C +ATOM 103 CD ARG A 5 -7.703 -5.474 -1.288 1.00 0.89 C +ATOM 104 NE ARG A 5 -8.684 -6.258 -0.544 1.00 1.49 N +ATOM 105 CZ ARG A 5 -9.683 -6.932 -1.109 1.00 1.77 C +ATOM 106 NH1 ARG A 5 -9.849 -6.904 -2.428 1.00 1.45 N +ATOM 107 NH2 ARG A 5 -10.518 -7.632 -0.351 1.00 2.70 N +ATOM 108 H ARG A 5 -6.381 -1.693 -0.083 1.00 0.24 H +ATOM 109 HA ARG A 5 -4.563 -3.683 0.647 1.00 0.37 H +ATOM 110 HB2 ARG A 5 -6.156 -3.275 -1.877 1.00 0.92 H +ATOM 111 HB3 ARG A 5 -5.155 -4.696 -1.614 1.00 0.72 H +ATOM 112 HG2 ARG A 5 -6.461 -5.194 0.421 1.00 1.29 H +ATOM 113 HG3 ARG A 5 -7.510 -3.825 0.048 1.00 1.42 H +ATOM 114 HD2 ARG A 5 -8.220 -4.853 -2.005 1.00 1.52 H +ATOM 115 HD3 ARG A 5 -7.037 -6.148 -1.812 1.00 0.93 H +ATOM 116 HE ARG A 5 -8.583 -6.294 0.438 1.00 2.03 H +ATOM 117 HH11 ARG A 5 -9.221 -6.377 -3.004 1.00 1.37 H +ATOM 118 HH12 ARG A 5 -10.604 -7.415 -2.853 1.00 1.73 H +ATOM 119 HH21 ARG A 5 -10.393 -7.654 0.646 1.00 3.26 H +ATOM 120 HH22 ARG A 5 -11.271 -8.155 -0.766 1.00 2.93 H +ATOM 121 N TRP A 6 -3.639 -2.029 -2.051 1.00 0.21 N +ATOM 122 CA TRP A 6 -2.499 -1.688 -2.890 1.00 0.27 C +ATOM 123 C TRP A 6 -1.602 -0.711 -2.145 1.00 0.22 C +ATOM 124 O TRP A 6 -0.381 -0.718 -2.299 1.00 0.26 O +ATOM 125 CB TRP A 6 -2.990 -1.085 -4.208 1.00 0.34 C +ATOM 126 CG TRP A 6 -4.233 -1.749 -4.718 1.00 0.35 C +ATOM 127 CD1 TRP A 6 -4.416 -3.084 -4.942 1.00 0.43 C +ATOM 128 CD2 TRP A 6 -5.469 -1.111 -5.054 1.00 0.34 C +ATOM 129 NE1 TRP A 6 -5.691 -3.314 -5.384 1.00 0.49 N +ATOM 130 CE2 TRP A 6 -6.355 -2.121 -5.474 1.00 0.43 C +ATOM 131 CE3 TRP A 6 -5.913 0.214 -5.047 1.00 0.32 C +ATOM 132 CZ2 TRP A 6 -7.659 -1.846 -5.875 1.00 0.48 C +ATOM 133 CZ3 TRP A 6 -7.207 0.487 -5.449 1.00 0.37 C +ATOM 134 CH2 TRP A 6 -8.066 -0.539 -5.859 1.00 0.44 C +ATOM 135 H TRP A 6 -4.521 -1.672 -2.280 1.00 0.19 H +ATOM 136 HA TRP A 6 -1.944 -2.594 -3.093 1.00 0.34 H +ATOM 137 HB2 TRP A 6 -3.204 -0.035 -4.063 1.00 0.34 H +ATOM 138 HB3 TRP A 6 -2.220 -1.194 -4.957 1.00 0.47 H +ATOM 139 HD1 TRP A 6 -3.663 -3.839 -4.774 1.00 0.48 H +ATOM 140 HE1 TRP A 6 -6.062 -4.192 -5.606 1.00 0.58 H +ATOM 141 HE3 TRP A 6 -5.264 1.021 -4.733 1.00 0.32 H +ATOM 142 HZ2 TRP A 6 -8.336 -2.625 -6.195 1.00 0.57 H +ATOM 143 HZ3 TRP A 6 -7.565 1.504 -5.453 1.00 0.39 H +ATOM 144 HH2 TRP A 6 -9.067 -0.280 -6.170 1.00 0.50 H +ATOM 145 N TRP A 7 -2.247 0.113 -1.328 1.00 0.17 N +ATOM 146 CA TRP A 7 -1.582 1.062 -0.443 1.00 0.18 C +ATOM 147 C TRP A 7 -0.474 0.390 0.366 1.00 0.16 C +ATOM 148 O TRP A 7 0.677 0.820 0.322 1.00 0.19 O +ATOM 149 CB TRP A 7 -2.645 1.675 0.477 1.00 0.20 C +ATOM 150 CG TRP A 7 -2.133 2.533 1.590 1.00 0.34 C +ATOM 151 CD1 TRP A 7 -1.738 2.117 2.828 1.00 0.44 C +ATOM 152 CD2 TRP A 7 -1.999 3.955 1.582 1.00 0.51 C +ATOM 153 NE1 TRP A 7 -1.364 3.194 3.589 1.00 0.62 N +ATOM 154 CE2 TRP A 7 -1.512 4.334 2.843 1.00 0.65 C +ATOM 155 CE3 TRP A 7 -2.237 4.944 0.629 1.00 0.62 C +ATOM 156 CZ2 TRP A 7 -1.267 5.660 3.180 1.00 0.85 C +ATOM 157 CZ3 TRP A 7 -1.992 6.261 0.963 1.00 0.81 C +ATOM 158 CH2 TRP A 7 -1.511 6.608 2.229 1.00 0.91 C +ATOM 159 H TRP A 7 -3.229 0.094 -1.331 1.00 0.17 H +ATOM 160 HA TRP A 7 -1.149 1.843 -1.052 1.00 0.25 H +ATOM 161 HB2 TRP A 7 -3.304 2.288 -0.118 1.00 0.28 H +ATOM 162 HB3 TRP A 7 -3.222 0.875 0.921 1.00 0.20 H +ATOM 163 HD1 TRP A 7 -1.729 1.086 3.145 1.00 0.45 H +ATOM 164 HE1 TRP A 7 -1.039 3.151 4.513 1.00 0.74 H +ATOM 165 HE3 TRP A 7 -2.609 4.696 -0.351 1.00 0.59 H +ATOM 166 HZ2 TRP A 7 -0.901 5.942 4.153 1.00 0.97 H +ATOM 167 HZ3 TRP A 7 -2.175 7.039 0.241 1.00 0.92 H +ATOM 168 HH2 TRP A 7 -1.338 7.648 2.446 1.00 1.07 H +ATOM 169 N ARG A 8 -0.814 -0.677 1.085 1.00 0.16 N +ATOM 170 CA ARG A 8 0.165 -1.345 1.932 1.00 0.22 C +ATOM 171 C ARG A 8 1.177 -2.125 1.094 1.00 0.20 C +ATOM 172 O ARG A 8 2.335 -2.254 1.483 1.00 0.23 O +ATOM 173 CB ARG A 8 -0.508 -2.272 2.951 1.00 0.36 C +ATOM 174 CG ARG A 8 -1.228 -3.466 2.343 1.00 0.93 C +ATOM 175 CD ARG A 8 -1.663 -4.452 3.421 1.00 1.11 C +ATOM 176 NE ARG A 8 -2.620 -3.866 4.364 1.00 1.71 N +ATOM 177 CZ ARG A 8 -2.800 -4.300 5.619 1.00 2.38 C +ATOM 178 NH1 ARG A 8 -2.076 -5.305 6.096 1.00 2.43 N +ATOM 179 NH2 ARG A 8 -3.698 -3.720 6.402 1.00 3.45 N +ATOM 180 H ARG A 8 -1.737 -1.013 1.050 1.00 0.16 H +ATOM 181 HA ARG A 8 0.694 -0.571 2.467 1.00 0.28 H +ATOM 182 HB2 ARG A 8 0.245 -2.644 3.627 1.00 1.17 H +ATOM 183 HB3 ARG A 8 -1.227 -1.696 3.513 1.00 1.04 H +ATOM 184 HG2 ARG A 8 -2.102 -3.116 1.810 1.00 1.48 H +ATOM 185 HG3 ARG A 8 -0.559 -3.965 1.655 1.00 1.64 H +ATOM 186 HD2 ARG A 8 -2.121 -5.305 2.948 1.00 1.70 H +ATOM 187 HD3 ARG A 8 -0.789 -4.772 3.970 1.00 1.56 H +ATOM 188 HE ARG A 8 -3.165 -3.110 4.044 1.00 2.17 H +ATOM 189 HH11 ARG A 8 -1.385 -5.749 5.521 1.00 2.23 H +ATOM 190 HH12 ARG A 8 -2.208 -5.621 7.038 1.00 3.07 H +ATOM 191 HH21 ARG A 8 -4.247 -2.951 6.057 1.00 3.87 H +ATOM 192 HH22 ARG A 8 -3.836 -4.048 7.347 1.00 4.01 H +ATOM 193 N ARG A 9 0.736 -2.642 -0.051 1.00 0.21 N +ATOM 194 CA ARG A 9 1.627 -3.384 -0.942 1.00 0.25 C +ATOM 195 C ARG A 9 2.750 -2.491 -1.455 1.00 0.21 C +ATOM 196 O ARG A 9 3.929 -2.829 -1.333 1.00 0.26 O +ATOM 197 CB ARG A 9 0.855 -3.979 -2.113 1.00 0.33 C +ATOM 198 CG ARG A 9 -0.009 -5.168 -1.738 1.00 1.21 C +ATOM 199 CD ARG A 9 -0.769 -5.704 -2.943 1.00 1.46 C +ATOM 200 NE ARG A 9 0.127 -6.074 -4.046 1.00 2.08 N +ATOM 201 CZ ARG A 9 0.024 -7.206 -4.752 1.00 2.69 C +ATOM 202 NH1 ARG A 9 -0.885 -8.117 -4.425 1.00 2.94 N +ATOM 203 NH2 ARG A 9 0.864 -7.441 -5.756 1.00 3.48 N +ATOM 204 H ARG A 9 -0.206 -2.527 -0.298 1.00 0.22 H +ATOM 205 HA ARG A 9 2.060 -4.186 -0.373 1.00 0.30 H +ATOM 206 HB2 ARG A 9 0.219 -3.216 -2.530 1.00 0.74 H +ATOM 207 HB3 ARG A 9 1.559 -4.296 -2.868 1.00 0.93 H +ATOM 208 HG2 ARG A 9 0.622 -5.952 -1.346 1.00 1.80 H +ATOM 209 HG3 ARG A 9 -0.717 -4.860 -0.982 1.00 1.91 H +ATOM 210 HD2 ARG A 9 -1.331 -6.576 -2.638 1.00 1.70 H +ATOM 211 HD3 ARG A 9 -1.453 -4.939 -3.285 1.00 1.90 H +ATOM 212 HE ARG A 9 0.832 -5.432 -4.288 1.00 2.43 H +ATOM 213 HH11 ARG A 9 -1.497 -7.961 -3.642 1.00 2.79 H +ATOM 214 HH12 ARG A 9 -0.986 -8.954 -4.972 1.00 3.57 H +ATOM 215 HH21 ARG A 9 1.574 -6.762 -5.993 1.00 3.76 H +ATOM 216 HH22 ARG A 9 0.796 -8.298 -6.290 1.00 3.99 H +ATOM 217 N TRP A 10 2.374 -1.349 -2.013 1.00 0.18 N +ATOM 218 CA TRP A 10 3.334 -0.373 -2.502 1.00 0.18 C +ATOM 219 C TRP A 10 4.223 0.124 -1.365 1.00 0.15 C +ATOM 220 O TRP A 10 5.438 0.259 -1.521 1.00 0.15 O +ATOM 221 CB TRP A 10 2.588 0.789 -3.168 1.00 0.24 C +ATOM 222 CG TRP A 10 3.306 2.101 -3.092 1.00 0.27 C +ATOM 223 CD1 TRP A 10 3.029 3.123 -2.234 1.00 0.32 C +ATOM 224 CD2 TRP A 10 4.418 2.532 -3.888 1.00 0.33 C +ATOM 225 NE1 TRP A 10 3.897 4.162 -2.440 1.00 0.39 N +ATOM 226 CE2 TRP A 10 4.766 3.824 -3.446 1.00 0.39 C +ATOM 227 CE3 TRP A 10 5.157 1.950 -4.919 1.00 0.39 C +ATOM 228 CZ2 TRP A 10 5.816 4.542 -4.004 1.00 0.48 C +ATOM 229 CZ3 TRP A 10 6.201 2.666 -5.474 1.00 0.49 C +ATOM 230 CH2 TRP A 10 6.525 3.950 -5.013 1.00 0.53 C +ATOM 231 H TRP A 10 1.410 -1.152 -2.097 1.00 0.20 H +ATOM 232 HA TRP A 10 3.956 -0.860 -3.236 1.00 0.19 H +ATOM 233 HB2 TRP A 10 2.438 0.557 -4.211 1.00 0.29 H +ATOM 234 HB3 TRP A 10 1.626 0.905 -2.690 1.00 0.27 H +ATOM 235 HD1 TRP A 10 2.236 3.104 -1.502 1.00 0.36 H +ATOM 236 HE1 TRP A 10 3.894 5.013 -1.941 1.00 0.45 H +ATOM 237 HE3 TRP A 10 4.919 0.963 -5.287 1.00 0.39 H +ATOM 238 HZ2 TRP A 10 6.083 5.531 -3.651 1.00 0.54 H +ATOM 239 HZ3 TRP A 10 6.782 2.231 -6.273 1.00 0.57 H +ATOM 240 HH2 TRP A 10 7.350 4.474 -5.475 1.00 0.62 H +ATOM 241 N TRP A 11 3.603 0.369 -0.214 1.00 0.16 N +ATOM 242 CA TRP A 11 4.303 0.899 0.947 1.00 0.17 C +ATOM 243 C TRP A 11 5.396 -0.052 1.429 1.00 0.14 C +ATOM 244 O TRP A 11 6.562 0.332 1.539 1.00 0.18 O +ATOM 245 CB TRP A 11 3.308 1.157 2.079 1.00 0.23 C +ATOM 246 CG TRP A 11 3.549 2.448 2.801 1.00 0.36 C +ATOM 247 CD1 TRP A 11 2.756 3.558 2.773 1.00 0.48 C +ATOM 248 CD2 TRP A 11 4.661 2.773 3.646 1.00 0.43 C +ATOM 249 NE1 TRP A 11 3.305 4.550 3.553 1.00 0.61 N +ATOM 250 CE2 TRP A 11 4.473 4.090 4.099 1.00 0.58 C +ATOM 251 CE3 TRP A 11 5.793 2.073 4.063 1.00 0.44 C +ATOM 252 CZ2 TRP A 11 5.380 4.721 4.951 1.00 0.71 C +ATOM 253 CZ3 TRP A 11 6.694 2.700 4.905 1.00 0.57 C +ATOM 254 CH2 TRP A 11 6.483 4.012 5.342 1.00 0.69 C +ATOM 255 H TRP A 11 2.635 0.202 -0.152 1.00 0.19 H +ATOM 256 HA TRP A 11 4.759 1.834 0.666 1.00 0.20 H +ATOM 257 HB2 TRP A 11 2.308 1.184 1.672 1.00 0.28 H +ATOM 258 HB3 TRP A 11 3.376 0.354 2.797 1.00 0.24 H +ATOM 259 HD1 TRP A 11 1.833 3.632 2.217 1.00 0.51 H +ATOM 260 HE1 TRP A 11 2.924 5.441 3.694 1.00 0.72 H +ATOM 261 HE3 TRP A 11 5.975 1.061 3.729 1.00 0.37 H +ATOM 262 HZ2 TRP A 11 5.231 5.733 5.296 1.00 0.83 H +ATOM 263 HZ3 TRP A 11 7.580 2.173 5.236 1.00 0.61 H +ATOM 264 HH2 TRP A 11 7.216 4.462 5.998 1.00 0.80 H +ATOM 265 N ARG A 12 5.015 -1.291 1.700 1.00 0.16 N +ATOM 266 CA ARG A 12 5.930 -2.259 2.299 1.00 0.22 C +ATOM 267 C ARG A 12 6.993 -2.731 1.315 1.00 0.21 C +ATOM 268 O ARG A 12 8.111 -3.043 1.712 1.00 0.27 O +ATOM 269 CB ARG A 12 5.153 -3.451 2.861 1.00 0.33 C +ATOM 270 CG ARG A 12 4.179 -3.060 3.962 1.00 1.49 C +ATOM 271 CD ARG A 12 4.905 -2.513 5.184 1.00 1.87 C +ATOM 272 NE ARG A 12 4.001 -1.795 6.086 1.00 2.29 N +ATOM 273 CZ ARG A 12 3.884 -2.040 7.392 1.00 2.74 C +ATOM 274 NH1 ARG A 12 4.583 -3.019 7.961 1.00 3.00 N +ATOM 275 NH2 ARG A 12 3.052 -1.306 8.124 1.00 3.27 N +ATOM 276 H ARG A 12 4.092 -1.562 1.497 1.00 0.19 H +ATOM 277 HA ARG A 12 6.430 -1.762 3.116 1.00 0.27 H +ATOM 278 HB2 ARG A 12 4.597 -3.917 2.062 1.00 0.95 H +ATOM 279 HB3 ARG A 12 5.855 -4.164 3.269 1.00 0.86 H +ATOM 280 HG2 ARG A 12 3.508 -2.303 3.584 1.00 2.00 H +ATOM 281 HG3 ARG A 12 3.614 -3.935 4.252 1.00 2.03 H +ATOM 282 HD2 ARG A 12 5.352 -3.338 5.719 1.00 2.25 H +ATOM 283 HD3 ARG A 12 5.681 -1.839 4.852 1.00 1.95 H +ATOM 284 HE ARG A 12 3.463 -1.069 5.695 1.00 2.50 H +ATOM 285 HH11 ARG A 12 5.214 -3.586 7.408 1.00 2.91 H +ATOM 286 HH12 ARG A 12 4.497 -3.197 8.944 1.00 3.51 H +ATOM 287 HH21 ARG A 12 2.522 -0.569 7.694 1.00 3.44 H +ATOM 288 HH22 ARG A 12 2.949 -1.480 9.114 1.00 3.66 H +ATOM 289 N ARG A 13 6.649 -2.789 0.040 1.00 0.18 N +ATOM 290 CA ARG A 13 7.601 -3.215 -0.976 1.00 0.22 C +ATOM 291 C ARG A 13 8.658 -2.148 -1.250 1.00 0.21 C +ATOM 292 O ARG A 13 9.851 -2.402 -1.100 1.00 0.25 O +ATOM 293 CB ARG A 13 6.884 -3.593 -2.269 1.00 0.28 C +ATOM 294 CG ARG A 13 6.273 -4.989 -2.236 1.00 0.93 C +ATOM 295 CD ARG A 13 7.345 -6.072 -2.123 1.00 1.38 C +ATOM 296 NE ARG A 13 8.207 -6.110 -3.301 1.00 1.86 N +ATOM 297 CZ ARG A 13 9.529 -5.932 -3.275 1.00 2.76 C +ATOM 298 NH1 ARG A 13 10.161 -5.708 -2.128 1.00 3.47 N +ATOM 299 NH2 ARG A 13 10.215 -5.967 -4.405 1.00 3.35 N +ATOM 300 H ARG A 13 5.737 -2.543 -0.228 1.00 0.17 H +ATOM 301 HA ARG A 13 8.100 -4.092 -0.598 1.00 0.28 H +ATOM 302 HB2 ARG A 13 6.095 -2.879 -2.451 1.00 0.66 H +ATOM 303 HB3 ARG A 13 7.592 -3.551 -3.082 1.00 0.82 H +ATOM 304 HG2 ARG A 13 5.611 -5.060 -1.386 1.00 1.57 H +ATOM 305 HG3 ARG A 13 5.709 -5.146 -3.144 1.00 1.64 H +ATOM 306 HD2 ARG A 13 7.953 -5.872 -1.253 1.00 2.01 H +ATOM 307 HD3 ARG A 13 6.860 -7.032 -2.009 1.00 1.74 H +ATOM 308 HE ARG A 13 7.776 -6.282 -4.169 1.00 1.99 H +ATOM 309 HH11 ARG A 13 9.649 -5.669 -1.260 1.00 3.38 H +ATOM 310 HH12 ARG A 13 11.166 -5.587 -2.119 1.00 4.31 H +ATOM 311 HH21 ARG A 13 9.739 -6.136 -5.275 1.00 3.32 H +ATOM 312 HH22 ARG A 13 11.208 -5.819 -4.401 1.00 4.06 H +ATOM 313 N TRP A 14 8.223 -0.974 -1.681 1.00 0.20 N +ATOM 314 CA TRP A 14 9.150 0.076 -2.089 1.00 0.24 C +ATOM 315 C TRP A 14 9.813 0.760 -0.895 1.00 0.21 C +ATOM 316 O TRP A 14 11.040 0.802 -0.799 1.00 0.27 O +ATOM 317 CB TRP A 14 8.440 1.116 -2.956 1.00 0.31 C +ATOM 318 CG TRP A 14 9.388 1.993 -3.720 1.00 0.42 C +ATOM 319 CD1 TRP A 14 9.980 1.698 -4.912 1.00 0.54 C +ATOM 320 CD2 TRP A 14 9.853 3.298 -3.351 1.00 0.48 C +ATOM 321 NE1 TRP A 14 10.784 2.737 -5.310 1.00 0.64 N +ATOM 322 CE2 TRP A 14 10.722 3.733 -4.370 1.00 0.60 C +ATOM 323 CE3 TRP A 14 9.616 4.143 -2.263 1.00 0.49 C +ATOM 324 CZ2 TRP A 14 11.357 4.970 -4.327 1.00 0.70 C +ATOM 325 CZ3 TRP A 14 10.247 5.371 -2.223 1.00 0.62 C +ATOM 326 CH2 TRP A 14 11.106 5.776 -3.252 1.00 0.71 C +ATOM 327 H TRP A 14 7.258 -0.801 -1.716 1.00 0.19 H +ATOM 328 HA TRP A 14 9.920 -0.388 -2.680 1.00 0.30 H +ATOM 329 HB2 TRP A 14 7.805 0.612 -3.671 1.00 0.37 H +ATOM 330 HB3 TRP A 14 7.838 1.749 -2.327 1.00 0.26 H +ATOM 331 HD1 TRP A 14 9.830 0.774 -5.449 1.00 0.59 H +ATOM 332 HE1 TRP A 14 11.318 2.759 -6.138 1.00 0.74 H +ATOM 333 HE3 TRP A 14 8.953 3.849 -1.459 1.00 0.44 H +ATOM 334 HZ2 TRP A 14 12.022 5.298 -5.111 1.00 0.80 H +ATOM 335 HZ3 TRP A 14 10.075 6.039 -1.388 1.00 0.67 H +ATOM 336 HH2 TRP A 14 11.578 6.745 -3.180 1.00 0.80 H +ATOM 337 N ARG A 15 9.000 1.298 0.006 1.00 0.20 N +ATOM 338 CA ARG A 15 9.507 2.168 1.070 1.00 0.22 C +ATOM 339 C ARG A 15 10.351 1.422 2.102 1.00 0.26 C +ATOM 340 O ARG A 15 11.412 1.905 2.509 1.00 0.44 O +ATOM 341 CB ARG A 15 8.368 2.902 1.780 1.00 0.41 C +ATOM 342 CG ARG A 15 7.919 4.185 1.086 1.00 0.57 C +ATOM 343 CD ARG A 15 6.977 3.921 -0.084 1.00 0.40 C +ATOM 344 NE ARG A 15 6.587 5.163 -0.764 1.00 0.46 N +ATOM 345 CZ ARG A 15 5.616 5.974 -0.342 1.00 0.82 C +ATOM 346 NH1 ARG A 15 4.922 5.679 0.745 1.00 1.35 N +ATOM 347 NH2 ARG A 15 5.337 7.085 -1.010 1.00 0.88 N +ATOM 348 H ARG A 15 8.042 1.101 -0.037 1.00 0.25 H +ATOM 349 HA ARG A 15 10.136 2.905 0.597 1.00 0.28 H +ATOM 350 HB2 ARG A 15 7.519 2.238 1.848 1.00 0.94 H +ATOM 351 HB3 ARG A 15 8.694 3.152 2.778 1.00 1.01 H +ATOM 352 HG2 ARG A 15 7.409 4.808 1.805 1.00 1.12 H +ATOM 353 HG3 ARG A 15 8.794 4.700 0.720 1.00 1.13 H +ATOM 354 HD2 ARG A 15 7.476 3.275 -0.791 1.00 0.45 H +ATOM 355 HD3 ARG A 15 6.089 3.430 0.287 1.00 0.45 H +ATOM 356 HE ARG A 15 7.078 5.402 -1.584 1.00 0.63 H +ATOM 357 HH11 ARG A 15 5.115 4.843 1.254 1.00 1.40 H +ATOM 358 HH12 ARG A 15 4.194 6.292 1.058 1.00 1.76 H +ATOM 359 HH21 ARG A 15 5.847 7.316 -1.843 1.00 0.77 H +ATOM 360 HH22 ARG A 15 4.609 7.703 -0.688 1.00 1.22 H +ATOM 361 N ARG A 16 9.882 0.267 2.543 1.00 0.40 N +ATOM 362 CA ARG A 16 10.584 -0.483 3.575 1.00 0.55 C +ATOM 363 C ARG A 16 11.598 -1.438 2.967 1.00 1.46 C +ATOM 364 O ARG A 16 12.809 -1.143 3.037 1.00 2.20 O +ATOM 365 CB ARG A 16 9.601 -1.250 4.463 1.00 1.14 C +ATOM 366 CG ARG A 16 8.797 -0.359 5.396 1.00 2.07 C +ATOM 367 CD ARG A 16 9.701 0.573 6.190 1.00 2.76 C +ATOM 368 NE ARG A 16 10.727 -0.154 6.933 1.00 3.02 N +ATOM 369 CZ ARG A 16 11.848 0.404 7.392 1.00 3.81 C +ATOM 370 NH1 ARG A 16 12.063 1.703 7.233 1.00 4.43 N +ATOM 371 NH2 ARG A 16 12.750 -0.335 8.022 1.00 4.37 N +ATOM 372 OXT ARG A 16 11.181 -2.469 2.414 1.00 2.24 O +ATOM 373 H ARG A 16 9.057 -0.099 2.160 1.00 0.55 H +ATOM 374 HA ARG A 16 11.116 0.231 4.189 1.00 1.33 H +ATOM 375 HB2 ARG A 16 8.910 -1.790 3.833 1.00 1.66 H +ATOM 376 HB3 ARG A 16 10.155 -1.957 5.063 1.00 1.64 H +ATOM 377 HG2 ARG A 16 8.109 0.233 4.810 1.00 2.52 H +ATOM 378 HG3 ARG A 16 8.244 -0.983 6.084 1.00 2.56 H +ATOM 379 HD2 ARG A 16 10.182 1.256 5.506 1.00 3.30 H +ATOM 380 HD3 ARG A 16 9.092 1.133 6.887 1.00 3.15 H +ATOM 381 HE ARG A 16 10.575 -1.123 7.087 1.00 2.98 H +ATOM 382 HH11 ARG A 16 11.385 2.273 6.770 1.00 4.37 H +ATOM 383 HH12 ARG A 16 12.913 2.122 7.580 1.00 5.17 H +ATOM 384 HH21 ARG A 16 12.599 -1.323 8.151 1.00 4.32 H +ATOM 385 HH22 ARG A 16 13.584 0.087 8.383 1.00 5.07 H +TER 386 ARG A 16 +ENDMDL +MODEL 10 +ATOM 1 N ARG A 1 -12.564 0.342 1.043 1.00 0.94 N +ATOM 2 CA ARG A 1 -11.240 0.115 1.607 1.00 0.72 C +ATOM 3 C ARG A 1 -10.415 -0.803 0.706 1.00 0.60 C +ATOM 4 O ARG A 1 -9.385 -1.330 1.116 1.00 0.64 O +ATOM 5 CB ARG A 1 -11.367 -0.493 3.007 1.00 1.24 C +ATOM 6 CG ARG A 1 -12.065 0.413 4.011 1.00 1.81 C +ATOM 7 CD ARG A 1 -11.271 1.686 4.270 1.00 2.42 C +ATOM 8 NE ARG A 1 -11.942 2.579 5.215 1.00 3.29 N +ATOM 9 CZ ARG A 1 -11.579 2.716 6.489 1.00 4.10 C +ATOM 10 NH1 ARG A 1 -10.592 1.975 6.983 1.00 4.22 N +ATOM 11 NH2 ARG A 1 -12.213 3.579 7.275 1.00 5.01 N +ATOM 12 H ARG A 1 -13.140 -0.434 0.834 1.00 1.36 H +ATOM 13 HA ARG A 1 -10.743 1.068 1.673 1.00 0.90 H +ATOM 14 HB2 ARG A 1 -11.929 -1.410 2.933 1.00 1.52 H +ATOM 15 HB3 ARG A 1 -10.379 -0.716 3.381 1.00 1.64 H +ATOM 16 HG2 ARG A 1 -13.036 0.682 3.623 1.00 2.17 H +ATOM 17 HG3 ARG A 1 -12.182 -0.124 4.941 1.00 2.13 H +ATOM 18 HD2 ARG A 1 -10.306 1.415 4.671 1.00 2.35 H +ATOM 19 HD3 ARG A 1 -11.135 2.205 3.332 1.00 2.78 H +ATOM 20 HE ARG A 1 -12.694 3.111 4.876 1.00 3.48 H +ATOM 21 HH11 ARG A 1 -10.116 1.307 6.395 1.00 3.76 H +ATOM 22 HH12 ARG A 1 -10.322 2.066 7.946 1.00 4.94 H +ATOM 23 HH21 ARG A 1 -12.974 4.131 6.912 1.00 5.16 H +ATOM 24 HH22 ARG A 1 -11.941 3.683 8.237 1.00 5.67 H +ATOM 25 N ARG A 2 -10.864 -0.966 -0.532 1.00 0.54 N +ATOM 26 CA ARG A 2 -10.188 -1.837 -1.501 1.00 0.51 C +ATOM 27 C ARG A 2 -8.799 -1.304 -1.863 1.00 0.39 C +ATOM 28 O ARG A 2 -7.855 -2.069 -2.067 1.00 0.41 O +ATOM 29 CB ARG A 2 -11.023 -1.945 -2.775 1.00 0.59 C +ATOM 30 CG ARG A 2 -12.403 -2.560 -2.578 1.00 1.27 C +ATOM 31 CD ARG A 2 -12.426 -4.037 -2.942 1.00 2.13 C +ATOM 32 NE ARG A 2 -11.771 -4.883 -1.945 1.00 2.80 N +ATOM 33 CZ ARG A 2 -10.899 -5.845 -2.244 1.00 3.73 C +ATOM 34 NH1 ARG A 2 -10.486 -6.009 -3.495 1.00 4.17 N +ATOM 35 NH2 ARG A 2 -10.436 -6.631 -1.282 1.00 4.44 N +ATOM 36 H ARG A 2 -11.678 -0.497 -0.800 1.00 0.59 H +ATOM 37 HA ARG A 2 -10.088 -2.813 -1.060 1.00 0.60 H +ATOM 38 HB2 ARG A 2 -11.150 -0.956 -3.187 1.00 0.87 H +ATOM 39 HB3 ARG A 2 -10.484 -2.551 -3.490 1.00 1.05 H +ATOM 40 HG2 ARG A 2 -12.688 -2.454 -1.543 1.00 1.80 H +ATOM 41 HG3 ARG A 2 -13.112 -2.035 -3.204 1.00 1.44 H +ATOM 42 HD2 ARG A 2 -13.453 -4.352 -3.039 1.00 2.58 H +ATOM 43 HD3 ARG A 2 -11.925 -4.165 -3.889 1.00 2.36 H +ATOM 44 HE ARG A 2 -12.036 -4.758 -1.002 1.00 2.78 H +ATOM 45 HH11 ARG A 2 -10.824 -5.402 -4.222 1.00 3.85 H +ATOM 46 HH12 ARG A 2 -9.844 -6.753 -3.729 1.00 4.97 H +ATOM 47 HH21 ARG A 2 -10.742 -6.500 -0.336 1.00 4.37 H +ATOM 48 HH22 ARG A 2 -9.774 -7.363 -1.496 1.00 5.17 H +ATOM 49 N TRP A 3 -8.699 0.013 -1.925 1.00 0.34 N +ATOM 50 CA TRP A 3 -7.490 0.697 -2.383 1.00 0.29 C +ATOM 51 C TRP A 3 -6.350 0.599 -1.367 1.00 0.22 C +ATOM 52 O TRP A 3 -5.179 0.563 -1.743 1.00 0.20 O +ATOM 53 CB TRP A 3 -7.811 2.170 -2.682 1.00 0.42 C +ATOM 54 CG TRP A 3 -8.467 2.873 -1.532 1.00 0.53 C +ATOM 55 CD1 TRP A 3 -9.805 2.960 -1.274 1.00 0.60 C +ATOM 56 CD2 TRP A 3 -7.808 3.570 -0.470 1.00 0.65 C +ATOM 57 NE1 TRP A 3 -10.017 3.656 -0.109 1.00 0.75 N +ATOM 58 CE2 TRP A 3 -8.805 4.045 0.400 1.00 0.79 C +ATOM 59 CE3 TRP A 3 -6.470 3.833 -0.171 1.00 0.67 C +ATOM 60 CZ2 TRP A 3 -8.503 4.769 1.548 1.00 0.95 C +ATOM 61 CZ3 TRP A 3 -6.172 4.549 0.968 1.00 0.83 C +ATOM 62 CH2 TRP A 3 -7.185 5.009 1.817 1.00 0.96 C +ATOM 63 H TRP A 3 -9.466 0.549 -1.652 1.00 0.39 H +ATOM 64 HA TRP A 3 -7.172 0.221 -3.297 1.00 0.31 H +ATOM 65 HB2 TRP A 3 -6.895 2.694 -2.912 1.00 0.44 H +ATOM 66 HB3 TRP A 3 -8.475 2.224 -3.534 1.00 0.48 H +ATOM 67 HD1 TRP A 3 -10.575 2.528 -1.899 1.00 0.57 H +ATOM 68 HE1 TRP A 3 -10.894 3.846 0.292 1.00 0.84 H +ATOM 69 HE3 TRP A 3 -5.676 3.484 -0.817 1.00 0.59 H +ATOM 70 HZ2 TRP A 3 -9.272 5.130 2.214 1.00 1.06 H +ATOM 71 HZ3 TRP A 3 -5.144 4.760 1.214 1.00 0.86 H +ATOM 72 HH2 TRP A 3 -6.903 5.555 2.705 1.00 1.10 H +ATOM 73 N ARG A 4 -6.698 0.544 -0.083 1.00 0.25 N +ATOM 74 CA ARG A 4 -5.714 0.535 0.988 1.00 0.26 C +ATOM 75 C ARG A 4 -4.837 -0.712 0.898 1.00 0.20 C +ATOM 76 O ARG A 4 -3.688 -0.717 1.343 1.00 0.22 O +ATOM 77 CB ARG A 4 -6.417 0.633 2.345 1.00 0.39 C +ATOM 78 CG ARG A 4 -5.471 0.820 3.522 1.00 0.93 C +ATOM 79 CD ARG A 4 -4.730 2.155 3.475 1.00 0.78 C +ATOM 80 NE ARG A 4 -5.550 3.264 3.962 1.00 0.93 N +ATOM 81 CZ ARG A 4 -5.050 4.404 4.440 1.00 1.11 C +ATOM 82 NH1 ARG A 4 -3.737 4.585 4.488 1.00 1.09 N +ATOM 83 NH2 ARG A 4 -5.862 5.364 4.863 1.00 1.91 N +ATOM 84 H ARG A 4 -7.642 0.499 0.155 1.00 0.33 H +ATOM 85 HA ARG A 4 -5.087 1.402 0.856 1.00 0.29 H +ATOM 86 HB2 ARG A 4 -7.101 1.471 2.324 1.00 0.67 H +ATOM 87 HB3 ARG A 4 -6.981 -0.273 2.506 1.00 0.82 H +ATOM 88 HG2 ARG A 4 -6.050 0.783 4.428 1.00 1.41 H +ATOM 89 HG3 ARG A 4 -4.755 0.019 3.514 1.00 1.45 H +ATOM 90 HD2 ARG A 4 -3.841 2.086 4.086 1.00 1.29 H +ATOM 91 HD3 ARG A 4 -4.443 2.356 2.452 1.00 1.06 H +ATOM 92 HE ARG A 4 -6.525 3.152 3.931 1.00 1.46 H +ATOM 93 HH11 ARG A 4 -3.118 3.870 4.165 1.00 1.34 H +ATOM 94 HH12 ARG A 4 -3.358 5.446 4.856 1.00 1.35 H +ATOM 95 HH21 ARG A 4 -6.861 5.238 4.832 1.00 2.46 H +ATOM 96 HH22 ARG A 4 -5.484 6.229 5.206 1.00 2.10 H +ATOM 97 N ARG A 5 -5.404 -1.775 0.339 1.00 0.22 N +ATOM 98 CA ARG A 5 -4.666 -3.007 0.080 1.00 0.29 C +ATOM 99 C ARG A 5 -3.463 -2.757 -0.839 1.00 0.25 C +ATOM 100 O ARG A 5 -2.375 -3.292 -0.612 1.00 0.32 O +ATOM 101 CB ARG A 5 -5.598 -4.049 -0.544 1.00 0.37 C +ATOM 102 CG ARG A 5 -4.877 -5.278 -1.066 1.00 0.90 C +ATOM 103 CD ARG A 5 -5.834 -6.240 -1.747 1.00 0.89 C +ATOM 104 NE ARG A 5 -6.655 -5.571 -2.751 1.00 1.49 N +ATOM 105 CZ ARG A 5 -6.947 -6.095 -3.934 1.00 1.77 C +ATOM 106 NH1 ARG A 5 -6.399 -7.242 -4.310 1.00 1.45 N +ATOM 107 NH2 ARG A 5 -7.764 -5.455 -4.758 1.00 2.70 N +ATOM 108 H ARG A 5 -6.354 -1.730 0.099 1.00 0.24 H +ATOM 109 HA ARG A 5 -4.308 -3.380 1.027 1.00 0.37 H +ATOM 110 HB2 ARG A 5 -6.310 -4.365 0.203 1.00 0.92 H +ATOM 111 HB3 ARG A 5 -6.130 -3.593 -1.364 1.00 0.72 H +ATOM 112 HG2 ARG A 5 -4.129 -4.967 -1.779 1.00 1.29 H +ATOM 113 HG3 ARG A 5 -4.403 -5.783 -0.239 1.00 1.42 H +ATOM 114 HD2 ARG A 5 -5.262 -7.020 -2.229 1.00 1.52 H +ATOM 115 HD3 ARG A 5 -6.481 -6.680 -1.001 1.00 0.93 H +ATOM 116 HE ARG A 5 -7.031 -4.697 -2.514 1.00 2.03 H +ATOM 117 HH11 ARG A 5 -5.758 -7.720 -3.702 1.00 1.37 H +ATOM 118 HH12 ARG A 5 -6.621 -7.640 -5.203 1.00 1.73 H +ATOM 119 HH21 ARG A 5 -8.161 -4.571 -4.496 1.00 3.26 H +ATOM 120 HH22 ARG A 5 -8.003 -5.863 -5.652 1.00 2.93 H +ATOM 121 N TRP A 6 -3.655 -1.944 -1.872 1.00 0.21 N +ATOM 122 CA TRP A 6 -2.567 -1.613 -2.787 1.00 0.27 C +ATOM 123 C TRP A 6 -1.590 -0.676 -2.092 1.00 0.22 C +ATOM 124 O TRP A 6 -0.377 -0.761 -2.277 1.00 0.26 O +ATOM 125 CB TRP A 6 -3.104 -0.957 -4.062 1.00 0.34 C +ATOM 126 CG TRP A 6 -4.128 -1.787 -4.784 1.00 0.35 C +ATOM 127 CD1 TRP A 6 -4.053 -3.120 -5.075 1.00 0.43 C +ATOM 128 CD2 TRP A 6 -5.376 -1.330 -5.324 1.00 0.34 C +ATOM 129 NE1 TRP A 6 -5.182 -3.519 -5.747 1.00 0.49 N +ATOM 130 CE2 TRP A 6 -6.008 -2.438 -5.914 1.00 0.43 C +ATOM 131 CE3 TRP A 6 -6.023 -0.090 -5.356 1.00 0.32 C +ATOM 132 CZ2 TRP A 6 -7.255 -2.341 -6.531 1.00 0.48 C +ATOM 133 CZ3 TRP A 6 -7.256 0.005 -5.969 1.00 0.37 C +ATOM 134 CH2 TRP A 6 -7.862 -1.116 -6.549 1.00 0.44 C +ATOM 135 H TRP A 6 -4.542 -1.541 -2.010 1.00 0.19 H +ATOM 136 HA TRP A 6 -2.052 -2.527 -3.046 1.00 0.34 H +ATOM 137 HB2 TRP A 6 -3.564 -0.014 -3.805 1.00 0.34 H +ATOM 138 HB3 TRP A 6 -2.283 -0.778 -4.738 1.00 0.47 H +ATOM 139 HD1 TRP A 6 -3.227 -3.759 -4.805 1.00 0.48 H +ATOM 140 HE1 TRP A 6 -5.363 -4.428 -6.058 1.00 0.58 H +ATOM 141 HE3 TRP A 6 -5.571 0.786 -4.914 1.00 0.32 H +ATOM 142 HZ2 TRP A 6 -7.737 -3.196 -6.985 1.00 0.57 H +ATOM 143 HZ3 TRP A 6 -7.769 0.956 -6.004 1.00 0.39 H +ATOM 144 HH2 TRP A 6 -8.828 -0.997 -7.020 1.00 0.50 H +ATOM 145 N TRP A 7 -2.157 0.206 -1.285 1.00 0.17 N +ATOM 146 CA TRP A 7 -1.396 1.148 -0.470 1.00 0.18 C +ATOM 147 C TRP A 7 -0.331 0.436 0.371 1.00 0.16 C +ATOM 148 O TRP A 7 0.848 0.789 0.323 1.00 0.19 O +ATOM 149 CB TRP A 7 -2.376 1.911 0.425 1.00 0.20 C +ATOM 150 CG TRP A 7 -1.740 2.778 1.466 1.00 0.34 C +ATOM 151 CD1 TRP A 7 -1.317 2.395 2.709 1.00 0.44 C +ATOM 152 CD2 TRP A 7 -1.479 4.180 1.370 1.00 0.51 C +ATOM 153 NE1 TRP A 7 -0.815 3.474 3.389 1.00 0.62 N +ATOM 154 CE2 TRP A 7 -0.899 4.580 2.587 1.00 0.65 C +ATOM 155 CE3 TRP A 7 -1.674 5.137 0.373 1.00 0.62 C +ATOM 156 CZ2 TRP A 7 -0.519 5.892 2.834 1.00 0.85 C +ATOM 157 CZ3 TRP A 7 -1.295 6.441 0.617 1.00 0.81 C +ATOM 158 CH2 TRP A 7 -0.721 6.809 1.843 1.00 0.91 C +ATOM 159 H TRP A 7 -3.138 0.235 -1.241 1.00 0.17 H +ATOM 160 HA TRP A 7 -0.910 1.847 -1.134 1.00 0.25 H +ATOM 161 HB2 TRP A 7 -2.990 2.544 -0.199 1.00 0.28 H +ATOM 162 HB3 TRP A 7 -3.012 1.198 0.930 1.00 0.20 H +ATOM 163 HD1 TRP A 7 -1.383 1.387 3.091 1.00 0.45 H +ATOM 164 HE1 TRP A 7 -0.448 3.455 4.299 1.00 0.74 H +ATOM 165 HE3 TRP A 7 -2.112 4.873 -0.577 1.00 0.59 H +ATOM 166 HZ2 TRP A 7 -0.080 6.189 3.771 1.00 0.97 H +ATOM 167 HZ3 TRP A 7 -1.441 7.192 -0.145 1.00 0.92 H +ATOM 168 HH2 TRP A 7 -0.439 7.840 1.996 1.00 1.07 H +ATOM 169 N ARG A 8 -0.749 -0.569 1.135 1.00 0.16 N +ATOM 170 CA ARG A 8 0.171 -1.291 2.010 1.00 0.22 C +ATOM 171 C ARG A 8 1.205 -2.081 1.209 1.00 0.20 C +ATOM 172 O ARG A 8 2.335 -2.265 1.662 1.00 0.23 O +ATOM 173 CB ARG A 8 -0.588 -2.217 2.970 1.00 0.36 C +ATOM 174 CG ARG A 8 -1.494 -3.224 2.281 1.00 0.93 C +ATOM 175 CD ARG A 8 -2.155 -4.165 3.278 1.00 1.11 C +ATOM 176 NE ARG A 8 -2.950 -3.447 4.278 1.00 1.71 N +ATOM 177 CZ ARG A 8 -3.314 -3.966 5.454 1.00 2.38 C +ATOM 178 NH1 ARG A 8 -2.982 -5.214 5.763 1.00 2.43 N +ATOM 179 NH2 ARG A 8 -4.015 -3.241 6.321 1.00 3.45 N +ATOM 180 H ARG A 8 -1.697 -0.826 1.112 1.00 0.16 H +ATOM 181 HA ARG A 8 0.697 -0.553 2.595 1.00 0.28 H +ATOM 182 HB2 ARG A 8 0.131 -2.761 3.562 1.00 1.17 H +ATOM 183 HB3 ARG A 8 -1.197 -1.614 3.626 1.00 1.04 H +ATOM 184 HG2 ARG A 8 -2.261 -2.692 1.743 1.00 1.48 H +ATOM 185 HG3 ARG A 8 -0.904 -3.806 1.586 1.00 1.64 H +ATOM 186 HD2 ARG A 8 -2.803 -4.841 2.737 1.00 1.70 H +ATOM 187 HD3 ARG A 8 -1.386 -4.735 3.781 1.00 1.56 H +ATOM 188 HE ARG A 8 -3.222 -2.529 4.060 1.00 2.17 H +ATOM 189 HH11 ARG A 8 -2.464 -5.771 5.116 1.00 2.23 H +ATOM 190 HH12 ARG A 8 -3.245 -5.602 6.654 1.00 3.07 H +ATOM 191 HH21 ARG A 8 -4.275 -2.299 6.102 1.00 3.87 H +ATOM 192 HH22 ARG A 8 -4.296 -3.645 7.203 1.00 4.01 H +ATOM 193 N ARG A 9 0.819 -2.542 0.021 1.00 0.21 N +ATOM 194 CA ARG A 9 1.736 -3.274 -0.844 1.00 0.25 C +ATOM 195 C ARG A 9 2.832 -2.337 -1.348 1.00 0.21 C +ATOM 196 O ARG A 9 4.018 -2.661 -1.281 1.00 0.26 O +ATOM 197 CB ARG A 9 0.981 -3.902 -2.023 1.00 0.33 C +ATOM 198 CG ARG A 9 1.794 -4.941 -2.778 1.00 1.21 C +ATOM 199 CD ARG A 9 0.997 -5.563 -3.916 1.00 1.46 C +ATOM 200 NE ARG A 9 1.652 -6.761 -4.440 1.00 2.08 N +ATOM 201 CZ ARG A 9 1.081 -7.620 -5.283 1.00 2.69 C +ATOM 202 NH1 ARG A 9 -0.135 -7.385 -5.763 1.00 2.94 N +ATOM 203 NH2 ARG A 9 1.737 -8.713 -5.648 1.00 3.48 N +ATOM 204 H ARG A 9 -0.102 -2.379 -0.281 1.00 0.22 H +ATOM 205 HA ARG A 9 2.191 -4.056 -0.255 1.00 0.30 H +ATOM 206 HB2 ARG A 9 0.085 -4.375 -1.652 1.00 0.74 H +ATOM 207 HB3 ARG A 9 0.704 -3.120 -2.716 1.00 0.93 H +ATOM 208 HG2 ARG A 9 2.675 -4.468 -3.186 1.00 1.80 H +ATOM 209 HG3 ARG A 9 2.088 -5.721 -2.090 1.00 1.91 H +ATOM 210 HD2 ARG A 9 0.017 -5.831 -3.552 1.00 1.70 H +ATOM 211 HD3 ARG A 9 0.902 -4.838 -4.712 1.00 1.90 H +ATOM 212 HE ARG A 9 2.561 -6.951 -4.118 1.00 2.43 H +ATOM 213 HH11 ARG A 9 -0.633 -6.564 -5.491 1.00 2.79 H +ATOM 214 HH12 ARG A 9 -0.557 -8.031 -6.417 1.00 3.57 H +ATOM 215 HH21 ARG A 9 2.668 -8.889 -5.294 1.00 3.76 H +ATOM 216 HH22 ARG A 9 1.302 -9.388 -6.257 1.00 3.99 H +ATOM 217 N TRP A 10 2.418 -1.172 -1.837 1.00 0.18 N +ATOM 218 CA TRP A 10 3.341 -0.122 -2.250 1.00 0.18 C +ATOM 219 C TRP A 10 4.288 0.239 -1.108 1.00 0.15 C +ATOM 220 O TRP A 10 5.499 0.363 -1.301 1.00 0.15 O +ATOM 221 CB TRP A 10 2.529 1.095 -2.717 1.00 0.24 C +ATOM 222 CG TRP A 10 3.174 2.423 -2.452 1.00 0.27 C +ATOM 223 CD1 TRP A 10 2.894 3.255 -1.411 1.00 0.32 C +ATOM 224 CD2 TRP A 10 4.185 3.078 -3.232 1.00 0.33 C +ATOM 225 NE1 TRP A 10 3.675 4.377 -1.479 1.00 0.39 N +ATOM 226 CE2 TRP A 10 4.473 4.296 -2.590 1.00 0.39 C +ATOM 227 CE3 TRP A 10 4.878 2.756 -4.403 1.00 0.39 C +ATOM 228 CZ2 TRP A 10 5.421 5.187 -3.076 1.00 0.48 C +ATOM 229 CZ3 TRP A 10 5.819 3.647 -4.887 1.00 0.49 C +ATOM 230 CH2 TRP A 10 6.084 4.850 -4.223 1.00 0.53 C +ATOM 231 H TRP A 10 1.451 -1.011 -1.925 1.00 0.20 H +ATOM 232 HA TRP A 10 3.922 -0.495 -3.075 1.00 0.19 H +ATOM 233 HB2 TRP A 10 2.365 1.018 -3.781 1.00 0.29 H +ATOM 234 HB3 TRP A 10 1.572 1.081 -2.213 1.00 0.27 H +ATOM 235 HD1 TRP A 10 2.166 3.040 -0.644 1.00 0.36 H +ATOM 236 HE1 TRP A 10 3.655 5.119 -0.843 1.00 0.45 H +ATOM 237 HE3 TRP A 10 4.690 1.830 -4.929 1.00 0.39 H +ATOM 238 HZ2 TRP A 10 5.640 6.115 -2.568 1.00 0.54 H +ATOM 239 HZ3 TRP A 10 6.363 3.417 -5.792 1.00 0.57 H +ATOM 240 HH2 TRP A 10 6.826 5.516 -4.636 1.00 0.62 H +ATOM 241 N TRP A 11 3.728 0.373 0.079 1.00 0.16 N +ATOM 242 CA TRP A 11 4.493 0.709 1.267 1.00 0.17 C +ATOM 243 C TRP A 11 5.566 -0.350 1.526 1.00 0.14 C +ATOM 244 O TRP A 11 6.759 -0.067 1.462 1.00 0.18 O +ATOM 245 CB TRP A 11 3.532 0.790 2.461 1.00 0.23 C +ATOM 246 CG TRP A 11 3.992 1.634 3.621 1.00 0.36 C +ATOM 247 CD1 TRP A 11 3.320 2.696 4.156 1.00 0.48 C +ATOM 248 CD2 TRP A 11 5.196 1.496 4.395 1.00 0.43 C +ATOM 249 NE1 TRP A 11 4.021 3.213 5.217 1.00 0.61 N +ATOM 250 CE2 TRP A 11 5.174 2.498 5.380 1.00 0.58 C +ATOM 251 CE3 TRP A 11 6.284 0.623 4.352 1.00 0.44 C +ATOM 252 CZ2 TRP A 11 6.195 2.651 6.315 1.00 0.71 C +ATOM 253 CZ3 TRP A 11 7.299 0.775 5.278 1.00 0.57 C +ATOM 254 CH2 TRP A 11 7.247 1.782 6.251 1.00 0.69 C +ATOM 255 H TRP A 11 2.754 0.253 0.158 1.00 0.19 H +ATOM 256 HA TRP A 11 4.967 1.666 1.110 1.00 0.20 H +ATOM 257 HB2 TRP A 11 2.595 1.201 2.117 1.00 0.28 H +ATOM 258 HB3 TRP A 11 3.357 -0.213 2.829 1.00 0.24 H +ATOM 259 HD1 TRP A 11 2.369 3.062 3.792 1.00 0.51 H +ATOM 260 HE1 TRP A 11 3.739 3.972 5.772 1.00 0.72 H +ATOM 261 HE3 TRP A 11 6.340 -0.152 3.601 1.00 0.37 H +ATOM 262 HZ2 TRP A 11 6.163 3.420 7.071 1.00 0.83 H +ATOM 263 HZ3 TRP A 11 8.147 0.109 5.260 1.00 0.61 H +ATOM 264 HH2 TRP A 11 8.061 1.865 6.956 1.00 0.80 H +ATOM 265 N ARG A 12 5.130 -1.577 1.779 1.00 0.16 N +ATOM 266 CA ARG A 12 6.036 -2.641 2.211 1.00 0.22 C +ATOM 267 C ARG A 12 7.071 -2.978 1.143 1.00 0.21 C +ATOM 268 O ARG A 12 8.213 -3.310 1.461 1.00 0.27 O +ATOM 269 CB ARG A 12 5.243 -3.892 2.601 1.00 0.33 C +ATOM 270 CG ARG A 12 4.280 -3.649 3.754 1.00 1.49 C +ATOM 271 CD ARG A 12 5.016 -3.303 5.042 1.00 1.87 C +ATOM 272 NE ARG A 12 4.174 -2.541 5.965 1.00 2.29 N +ATOM 273 CZ ARG A 12 4.307 -2.551 7.289 1.00 2.74 C +ATOM 274 NH1 ARG A 12 5.201 -3.342 7.873 1.00 3.00 N +ATOM 275 NH2 ARG A 12 3.529 -1.779 8.030 1.00 3.27 N +ATOM 276 H ARG A 12 4.172 -1.774 1.665 1.00 0.19 H +ATOM 277 HA ARG A 12 6.558 -2.282 3.084 1.00 0.27 H +ATOM 278 HB2 ARG A 12 4.677 -4.227 1.744 1.00 0.95 H +ATOM 279 HB3 ARG A 12 5.937 -4.668 2.890 1.00 0.86 H +ATOM 280 HG2 ARG A 12 3.627 -2.828 3.497 1.00 2.00 H +ATOM 281 HG3 ARG A 12 3.692 -4.542 3.915 1.00 2.03 H +ATOM 282 HD2 ARG A 12 5.325 -4.218 5.524 1.00 2.25 H +ATOM 283 HD3 ARG A 12 5.887 -2.715 4.799 1.00 1.95 H +ATOM 284 HE ARG A 12 3.482 -1.969 5.569 1.00 2.50 H +ATOM 285 HH11 ARG A 12 5.786 -3.937 7.320 1.00 2.91 H +ATOM 286 HH12 ARG A 12 5.283 -3.355 8.878 1.00 3.51 H +ATOM 287 HH21 ARG A 12 2.837 -1.196 7.598 1.00 3.44 H +ATOM 288 HH22 ARG A 12 3.636 -1.758 9.029 1.00 3.66 H +ATOM 289 N ARG A 13 6.673 -2.905 -0.118 1.00 0.18 N +ATOM 290 CA ARG A 13 7.591 -3.186 -1.214 1.00 0.22 C +ATOM 291 C ARG A 13 8.576 -2.048 -1.428 1.00 0.21 C +ATOM 292 O ARG A 13 9.782 -2.221 -1.266 1.00 0.25 O +ATOM 293 CB ARG A 13 6.831 -3.458 -2.510 1.00 0.28 C +ATOM 294 CG ARG A 13 6.197 -4.835 -2.565 1.00 0.93 C +ATOM 295 CD ARG A 13 5.439 -5.052 -3.866 1.00 1.38 C +ATOM 296 NE ARG A 13 6.237 -4.692 -5.043 1.00 1.86 N +ATOM 297 CZ ARG A 13 6.883 -5.570 -5.812 1.00 2.76 C +ATOM 298 NH1 ARG A 13 6.922 -6.852 -5.482 1.00 3.47 N +ATOM 299 NH2 ARG A 13 7.523 -5.158 -6.901 1.00 3.35 N +ATOM 300 H ARG A 13 5.747 -2.639 -0.321 1.00 0.17 H +ATOM 301 HA ARG A 13 8.147 -4.072 -0.951 1.00 0.28 H +ATOM 302 HB2 ARG A 13 6.053 -2.719 -2.622 1.00 0.66 H +ATOM 303 HB3 ARG A 13 7.519 -3.371 -3.338 1.00 0.82 H +ATOM 304 HG2 ARG A 13 6.974 -5.580 -2.486 1.00 1.57 H +ATOM 305 HG3 ARG A 13 5.512 -4.938 -1.736 1.00 1.64 H +ATOM 306 HD2 ARG A 13 5.168 -6.095 -3.934 1.00 2.01 H +ATOM 307 HD3 ARG A 13 4.543 -4.450 -3.851 1.00 1.74 H +ATOM 308 HE ARG A 13 6.264 -3.740 -5.291 1.00 1.99 H +ATOM 309 HH11 ARG A 13 6.467 -7.178 -4.645 1.00 3.38 H +ATOM 310 HH12 ARG A 13 7.405 -7.509 -6.074 1.00 4.31 H +ATOM 311 HH21 ARG A 13 7.531 -4.185 -7.153 1.00 3.32 H +ATOM 312 HH22 ARG A 13 8.004 -5.821 -7.480 1.00 4.06 H +ATOM 313 N TRP A 14 8.054 -0.888 -1.793 1.00 0.20 N +ATOM 314 CA TRP A 14 8.891 0.229 -2.194 1.00 0.24 C +ATOM 315 C TRP A 14 9.570 0.913 -1.006 1.00 0.21 C +ATOM 316 O TRP A 14 10.792 1.083 -0.991 1.00 0.27 O +ATOM 317 CB TRP A 14 8.068 1.239 -2.981 1.00 0.31 C +ATOM 318 CG TRP A 14 8.909 2.085 -3.877 1.00 0.42 C +ATOM 319 CD1 TRP A 14 9.328 1.771 -5.137 1.00 0.54 C +ATOM 320 CD2 TRP A 14 9.444 3.377 -3.586 1.00 0.48 C +ATOM 321 NE1 TRP A 14 10.095 2.785 -5.646 1.00 0.64 N +ATOM 322 CE2 TRP A 14 10.179 3.787 -4.718 1.00 0.60 C +ATOM 323 CE3 TRP A 14 9.372 4.230 -2.488 1.00 0.49 C +ATOM 324 CZ2 TRP A 14 10.841 5.009 -4.774 1.00 0.70 C +ATOM 325 CZ3 TRP A 14 10.029 5.446 -2.548 1.00 0.62 C +ATOM 326 CH2 TRP A 14 10.753 5.824 -3.685 1.00 0.71 C +ATOM 327 H TRP A 14 7.078 -0.778 -1.788 1.00 0.19 H +ATOM 328 HA TRP A 14 9.657 -0.160 -2.839 1.00 0.30 H +ATOM 329 HB2 TRP A 14 7.346 0.715 -3.588 1.00 0.37 H +ATOM 330 HB3 TRP A 14 7.554 1.889 -2.292 1.00 0.26 H +ATOM 331 HD1 TRP A 14 9.086 0.848 -5.645 1.00 0.59 H +ATOM 332 HE1 TRP A 14 10.515 2.792 -6.541 1.00 0.74 H +ATOM 333 HE3 TRP A 14 8.814 3.952 -1.600 1.00 0.44 H +ATOM 334 HZ2 TRP A 14 11.405 5.317 -5.646 1.00 0.80 H +ATOM 335 HZ3 TRP A 14 9.987 6.123 -1.705 1.00 0.67 H +ATOM 336 HH2 TRP A 14 11.250 6.783 -3.685 1.00 0.80 H +ATOM 337 N ARG A 15 8.768 1.321 -0.026 1.00 0.20 N +ATOM 338 CA ARG A 15 9.280 2.046 1.136 1.00 0.22 C +ATOM 339 C ARG A 15 10.247 1.178 1.927 1.00 0.26 C +ATOM 340 O ARG A 15 11.376 1.590 2.192 1.00 0.44 O +ATOM 341 CB ARG A 15 8.133 2.509 2.045 1.00 0.41 C +ATOM 342 CG ARG A 15 7.561 3.874 1.695 1.00 0.57 C +ATOM 343 CD ARG A 15 7.130 3.956 0.241 1.00 0.40 C +ATOM 344 NE ARG A 15 6.678 5.299 -0.135 1.00 0.46 N +ATOM 345 CZ ARG A 15 7.467 6.382 -0.186 1.00 0.82 C +ATOM 346 NH1 ARG A 15 8.750 6.304 0.144 1.00 1.35 N +ATOM 347 NH2 ARG A 15 6.965 7.549 -0.566 1.00 0.88 N +ATOM 348 H ARG A 15 7.813 1.110 -0.073 1.00 0.25 H +ATOM 349 HA ARG A 15 9.814 2.914 0.774 1.00 0.28 H +ATOM 350 HB2 ARG A 15 7.333 1.786 1.988 1.00 0.94 H +ATOM 351 HB3 ARG A 15 8.495 2.544 3.063 1.00 1.01 H +ATOM 352 HG2 ARG A 15 6.702 4.059 2.320 1.00 1.12 H +ATOM 353 HG3 ARG A 15 8.312 4.627 1.881 1.00 1.13 H +ATOM 354 HD2 ARG A 15 7.965 3.680 -0.381 1.00 0.45 H +ATOM 355 HD3 ARG A 15 6.319 3.255 0.085 1.00 0.45 H +ATOM 356 HE ARG A 15 5.733 5.397 -0.389 1.00 0.63 H +ATOM 357 HH11 ARG A 15 9.147 5.434 0.437 1.00 1.40 H +ATOM 358 HH12 ARG A 15 9.340 7.126 0.087 1.00 1.76 H +ATOM 359 HH21 ARG A 15 5.988 7.625 -0.816 1.00 0.77 H +ATOM 360 HH22 ARG A 15 7.553 8.360 -0.607 1.00 1.22 H +ATOM 361 N ARG A 16 9.785 -0.021 2.289 1.00 0.40 N +ATOM 362 CA ARG A 16 10.606 -1.007 2.995 1.00 0.55 C +ATOM 363 C ARG A 16 10.976 -0.494 4.386 1.00 1.46 C +ATOM 364 O ARG A 16 10.243 -0.802 5.345 1.00 2.20 O +ATOM 365 CB ARG A 16 11.868 -1.336 2.179 1.00 1.14 C +ATOM 366 CG ARG A 16 12.400 -2.754 2.356 1.00 2.07 C +ATOM 367 CD ARG A 16 13.250 -2.924 3.614 1.00 2.76 C +ATOM 368 NE ARG A 16 12.447 -2.960 4.830 1.00 3.02 N +ATOM 369 CZ ARG A 16 12.943 -2.800 6.052 1.00 3.81 C +ATOM 370 NH1 ARG A 16 14.250 -2.676 6.237 1.00 4.43 N +ATOM 371 NH2 ARG A 16 12.128 -2.762 7.097 1.00 4.37 N +ATOM 372 OXT ARG A 16 12.003 0.205 4.514 1.00 2.24 O +ATOM 373 H ARG A 16 8.854 -0.249 2.078 1.00 0.55 H +ATOM 374 HA ARG A 16 10.015 -1.906 3.106 1.00 1.33 H +ATOM 375 HB2 ARG A 16 11.649 -1.193 1.133 1.00 1.66 H +ATOM 376 HB3 ARG A 16 12.649 -0.650 2.468 1.00 1.64 H +ATOM 377 HG2 ARG A 16 11.561 -3.431 2.417 1.00 2.52 H +ATOM 378 HG3 ARG A 16 12.998 -3.006 1.494 1.00 2.56 H +ATOM 379 HD2 ARG A 16 13.802 -3.849 3.536 1.00 3.30 H +ATOM 380 HD3 ARG A 16 13.945 -2.099 3.676 1.00 3.15 H +ATOM 381 HE ARG A 16 11.476 -3.082 4.723 1.00 2.98 H +ATOM 382 HH11 ARG A 16 14.880 -2.705 5.452 1.00 4.37 H +ATOM 383 HH12 ARG A 16 14.615 -2.547 7.159 1.00 5.17 H +ATOM 384 HH21 ARG A 16 11.139 -2.849 6.965 1.00 4.32 H +ATOM 385 HH22 ARG A 16 12.499 -2.641 8.019 1.00 5.07 H +TER 386 ARG A 16 +ENDMDL +MASTER 87 0 0 1 0 0 0 6 195 1 0 2 +END diff --git a/interfaces.py b/interfaces.py index d38dd45..c022380 100644 --- a/interfaces.py +++ b/interfaces.py @@ -222,8 +222,7 @@ def __init__(self, structurePDB, params, simTime=None, implicitSolvent=False): """ pass on the pre-set and user-defined params to openmm engine """ - self.structureName = structurePDB.split('.')[0] # e.g., structurePDB: relaxedAptamer_0_amb_processed.pdb or complex_1_2_processed.pdb - self.peptide = params['peptide'] + self.structureName = structurePDB.split('.')[0] # e.g., structurePDB: relaxedAptamer_0_amb_processed.pdb or complex_1_2_processed.pdb self.chkFile = params['chk file'] # if not resuming the simulation, it is empty string "" if implicitSolvent is False: @@ -277,7 +276,7 @@ def __init__(self, structurePDB, params, simTime=None, implicitSolvent=False): logFileName = 'log_smoothing.txt' self.dataReporter = StateDataReporter(logFileName, self.reportSteps, totalSteps=self.steps, step=True, speed=True, progress=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, volume=True, density=True,separator='\t') - if params['pick up from chk'] is False: # or if not self.chkFile: + if (params['pick up from freeAptamerChk'] is False) and (params['pick up from complexChk'] is False): # or if not self.chkFile: self.checkpointReporter = CheckpointReporter(self.structureName + '_state.chk', 10000) else: # ie, we are resuming a sampling, chkFile must exist. self.checkpointReporter = CheckpointReporter(self.chkFile, 10000) @@ -426,7 +425,7 @@ def __init__(self, structurePDB, params, simTime=None, implicitSolvent=False): elif params['platform'] == 'CPU': self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform) - if params['pick up from chk'] is False: + if (params['pick up from freeAptamerChk'] is False) and (params['pick up from complexChk'] is False): self.simulation.context.setPositions(self.positions) printRecord("Initial positions set.") else: @@ -434,7 +433,7 @@ def __init__(self, structurePDB, params, simTime=None, implicitSolvent=False): def doMD(self): # no need to be aware of the implicitSolvent # if not os.path.exists(self.structureName + '_state.chk'): - if not self.chkFile: # "self.chkFile is not empty" is equivalent to "params['pick up from chk'] is True" + if not self.chkFile: # "self.chkFile is not empty" is equivalent to "either params['pick up from freeAptamerChk'] or params['pick up from complexChk'] is True" # User did not specify a .chk file ==> we are doing a fresh sampling, not resuming. # Minimize and Equilibrate printRecord('Performing energy minimization...') @@ -556,6 +555,7 @@ def extractTopStructures(self): os.system(self.topPath + ' ' + self.aptamerPDB2 + ' ' + self.targetPDB2 + ' rank_by_scoring.list %d' % self.numTopStructures + ' >> outfiles/ld_top.out') os.mkdir('top_%d'%self.ind1) os.system('mv top*.pdb top_%d'%self.ind1 + '/') # collect top structures (clustering currently dubiously working) + # What if there is no top*.pdb at all? def extractTopScores(self): self.topScores = readInitialLines('rank_by_scoring.list', self.numTopStructures + 1)[1:] diff --git a/leap_template.in b/leap_template.in index c5b217f..ebd26ab 100644 --- a/leap_template.in +++ b/leap_template.in @@ -1,6 +1,6 @@ -# source leaprc.protein.ff14SB -source leaprc.DNA.OL15 # or leaprc.DNA.bsc1 -# source leaprc.RNA.OL3 -myPDB = loadPdb "myDNASEQ_amb_processed.pdb" -saveAmberParm myPDB myDNASEQ_amb_processed.top myDNASEQ_amb_processed.crd -quit \ No newline at end of file +# TARGET_IS_PEPTIDE source leaprc.protein.ff14SB +source leaprc.DNA_FF # leaprc.DNA.OL15 or leaprc.DNA.bsc1 +# TARGET_IS_RNA source leaprc.RNA.OL3 +myPDB = loadPdb "mySTRUCTURE_amb_processed.pdb" +saveAmberParm myPDB mySTRUCTURE_amb_processed.top mySTRUCTURE_amb_processed.crd +quit diff --git a/main.py b/main.py index f82f0af..b5c2362 100644 --- a/main.py +++ b/main.py @@ -3,59 +3,70 @@ warnings.filterwarnings("ignore", category=DeprecationWarning) params = {} -# ============================ Specify your settings within this block for a local test ================================== +# ============================================= Specify your settings within this block for a local test =================================================== params['device'] = 'local' # 'local' or 'cluster' params['device platform'] = 'macos' # 'macos' or 'linux' or 'WSL' (Windows Subsystem for Linux). Not supporting pure Windows OS (due to NUPACK) params['platform'] = 'CPU' # 'CPU' or 'CUDA' if params['platform'] == 'CUDA': params['platform precision'] = 'single' # 'single' or 'double' if params['device'] == 'local': - params['workdir'] = '/Users/taoliu/PycharmProjects/myOpenDNA/runs' # working directory + params['workdir'] = '/Users/taoliu/Desktop/localruns' # working directory params['mmb dir'] = '/Users/taoliu/Desktop/software/Installer.3_0.OSX/lib' # path to MMB dylib files # need to tell OS where to find the library files. All MMB files are in the same direcotory. params['mmb'] = '/Users/taoliu/Desktop/software/Installer.3_0.OSX/bin/MMB' # path to the MMB executable else: # params['device'] == 'cluster': params['workdir'] = '/home/taoliu/scratch/runs' params['mmb dir'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64' params['mmb'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64/MMB.2_14.Linux64' + +params['mode'] = 'full dock' # specify simulation mode params['aptamerSeq'] = 'CCTGGGGGAGTATTGCGGAGGAAGG' # manually set DNA aptamer sequence from 5' to 3' -params['target ligand'] = 'peptide.pdb' # pdb filename of the target ligand. If no target, use ``False``. -params['target ligand is a peptide'] = True # Assume the target is a peptide for now -params['target peptide sequence'] = 'YQTQTNSPRRAR' if params['target ligand is a peptide'] is True else '' # provide sequence, if target ligand is a peptide; empty string, if not a peptide. +params['target ligand'] = False #'6rqs.pdb' # pdb filename of the target ligand. If no target, use ``False``, such as in 'free aptamer' mode +params['target ligand type'] = 'peptide' # 'peptide' or 'DNA' or 'RNA' or 'other'; This is ignored, if no target. +params['target sequence'] = '' # empty string, unless target ligand has sequence. +if (params['target ligand'] is not False): + if (params['target ligand type'] == 'peptide') or (params['target ligand type'] == 'DNA') or (params['target ligand type'] == 'RNA'): + params['target sequence'] = 'XXRRWRRWWRRWWRRWRR' # provide sequence, if target ligand is a peptide/DNA/RNA params['example target pdb'] = 'lib/peptide/peptide.pdb' # an example of target ligand: a peptide, used when no given target but want to do docking params['example peptide sequence'] = 'xxxxx' # Ask Michael: what is the sequence of this example peptide? params['run num'] = 0 # 0: auto-increase run-num for a fresh run; > 0 AND params['explicit run enumeration'] = True: fresh run; > 0 AND params['explicit run enumeration'] = False: pickup on a previous run; params['explicit run enumeration'] = True # To resume a previous run from .chk file, use ``False`` here -params['mode'] = 'free aptamer' # specify simulation mode -''' +''' params['mode'] can be: '2d structure': ssString, pair list and probability '3d coarse': MMB output, stressed structure, no solvent '3d smooth': MMB output with short MD relaxation 'coarse dock': best docking scores on coarse MMB structure 'smooth dock': best docking scores on smoothed MMB structure 'free aptamer': evaluate and find representative 3D aptamer structure - 'full docking': 'free aptamer' + docking - 'full binding': 'full docking' + binding + 'full dock': 'free aptamer' + docking + 'full binding': 'full dock' + binding ''' -# ================= Modifying anything below this block is NOT necessary, especically for a test run ====================== +# ================================== Modifying anything below this block is NOT necessary, especically for a test run ======================================= # ************************************************************** Default setting **************************************************************************** params['test mode'] = True # a quick test: short MD sampling and docking (if any) params['secondary structure engine'] = 'NUPACK' # 'NUPACK' or 'seqfold' - NUPACK has many more features and is the only package set up for probability analysis -params['foldFidelity'] = 0.9 # MMB: if folding fidelity < this value, refold; unless the fold speed is 'quick' +params['foldFidelity'] = 0.6 # MMB: if folding fidelity < this value, refold; unless the fold speed is 'quick' params['implicit solvent'] = False # ``False``: explicit solvent params['auto sampling'] = False # ``False``: just run sampling for params['sampling time']; ``True``: run sampling till RC's equilibrate; -params['skip MMB'] = False # ``True``: it will skip '2d analysis' and 'do MMB' -params['pick up from chk'] = False # ``True``: resume a previous simulation, then must provide a .chk file below. -params['skip smoothing'] = False # ``True``: from MMB folding straight to MD sampling. Eg, if skipping MMB in 'free aptamer' mode -params['max walltime'] = 3 * 24 # hours +params['skip MMB'] = False # ``True``: it will skip '2d analysis' and 'do MMB', then proceed to MD smoothing or MD sampling or dock (if "coarse dock") +params['skip smoothing'] = True # ``True``: from MMB folding straight to MD sampling. Eg, if skipping MMB in 'free aptamer' mode +# The following two "pick up" control: if True, will ignore "skip MMB" and "skip smoothing" +params['pick up from freeAptamerChk'] = False # ``True``: resume a MD of free aptamer, must provide a .chk file below. Skip everything before. +params['pick up from complexChk'] = False # ``True``: resume a MD of aptamer-ligand, must provide a .chk file below. Skip everything before. Not complete +# Can only pick up from freeAptamerChk or complexChk. It makes no sense to resume both free aptamer and aptamer-ligand dynamics + +params['max walltime'] = 24 # hours params['pressure'] = 1 # 1 standard atmosphere params['temperature'] = 298 # Kevin: used to predict secondary structure and for MD thermostat params['ionicStrength'] = 0.150 # Molar: sodium concentration - used to predict secondary structure and add ions to simulation box, must be 1100 M > [Na] > 50 for nupack to run params['[Mg]'] = 0.005 # Molar: magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT add Mg to OpenMM simulation. params['pH'] = 7.4 # simulation will automatically protonate the target, such as a peptide, up to this pH. Used in OpenMM for waterBox -if params['implicit solvent'] is True: params['impSolv'] = 'HCT' # 'HCT', 'OBC1', 'OBC2', 'GBn' or 'GBn2' +if params['implicit solvent'] is True: + params['impSolv'] = 'HCT' # 'HCT', 'OBC1', 'OBC2', 'GBn' or 'GBn2' + params['DNA force field'] = 'DNA.OL15' # 'DNA.OL15' or 'DNA.bsc1'. For free aptamer MD sampling if implicit solvent. + # If target is peptide or RNA, will also add "leaprc.protein.ff14SB" or "source leaprc.RNA.OL3" to the "leap.in" params['build a peptide as target ligand'] = False params['peptide backbone constraint constant'] = 0 # if target ligand is a peptide, we can choose to put constraint on the peptide's dihedral angles. force constant k. # Ask Ilya: What's its unit? Only works if the target ligand is a peptide? @@ -86,7 +97,7 @@ if params['test mode'] is True: # shortcut for debugging or running the code for the first time (validation) params['N 2D structures'] = 1 # the clustering algorithm will stop when there are two structures left??? - params['fold speed'] = 'normal' # 'quick' + params['fold speed'] = 'quick' # 'quick' params['equilibration time'] = 0.0001 # ns. 50 steps params['smoothing time'] = 0.001 # ns. 500 steps params['sampling time'] = 0.002 # ns. 1000 steps @@ -116,7 +127,7 @@ # OpenMM params # If wants to resume a simulation, user must specify the chk file, which will be copied to the workdir -if params['pick up from chk'] is True: +if params['pick up from freeAptamerChk'] is True: params['chk file'] = 'relaxedAptamer_0_processed_state.chk' # CAUTIOUS: a .chk file created on CUDA platform cannot be run on a CPU platform. ''' A checkpoint contains data that is highly specific to the Context from which it was created. @@ -129,10 +140,20 @@ if params['implicit solvent'] is False: # in explicit solvent params['resumed structurePDB'] = 'relaxedAptamer_0_processed.pdb' # everything before _state then + .pdb # Just to provide the structureName else: - params['resumed structurePrmtop'] = 'relaxedAptamer_0_processed.top' + params['resumed structurePrmtop'] = 'relaxedAptamer_0_processed.top' # not complete: resume from top and crd file in implicit solvent params['resumed structureInpcrd'] = 'relaxedAptamer_0_processed.crd' else: params['chk file'] = "" # empty string <==> not resume a sampling from .chk file +# Can only pick up from freeAptamerChk or complexChk. It makes no sense to resume both free aptamer and aptamer-ligand dynamics +if params['pick up from complexChk'] is True: + params['chk file'] = 'complex_1_2_processed_state.chk' + if params['implicit solvent'] is False: # in explicit solvent + params['resumed structurePDB'] = 'complex_1_2_processed.pdb' # everything before _state then + .pdb # Just to provide the structureName + else: + params['resumed structurePrmtop'] = 'complex_1_2_processed.top' # not complete: resume from top and crd file in implicit solvent + params['resumed structureInpcrd'] = 'complex_1_2_processed.crd' +else: + params['chk file'] = "" # The following three are only used in explicit solvent params['force field'] = 'AMBER' # this does nothing. The force field is specified in __init__ of interfaces.py @@ -185,13 +206,13 @@ params['mmb long template'] = 'lib/mmb/commands.template_long.dat' # MMB folding protocol template No.3 # LightDock: these python scripts will be copied to 'ld_scripts' in workdir, therefore all addresses are relative to the workdir if params['device'] == 'local': - params['ld setup path'] = 'ld_scripts/lightdock3_setup.py' - params['ld run path'] = 'ld_scripts/lightdock3.py' - params['lgd generate path'] = '../ld_scripts/lgd_generate_conformations.py' - params['lgd cluster path'] = '../ld_scripts/lgd_cluster_bsas.py' - params['lg ant path'] = 'ld_scripts/ant_thony.py' - params['lgd rank path'] = 'ld_scripts/lgd_rank.py' - params['lgd top path'] = 'ld_scripts/lgd_top.py' + params['ld setup path'] = 'python ld_scripts/lightdock3_setup.py' + params['ld run path'] = 'python ld_scripts/lightdock3.py' + params['lgd generate path'] = 'python ../ld_scripts/lgd_generate_conformations.py' + params['lgd cluster path'] = 'python ../ld_scripts/lgd_cluster_bsas.py' + params['lg ant path'] = 'python ld_scripts/ant_thony.py' + params['lgd rank path'] = 'python ld_scripts/lgd_rank.py' + params['lgd top path'] = 'python ld_scripts/lgd_top.py' elif params['device'] == 'cluster': params['ld setup path'] = 'python ld_scripts/lightdock3_setup.py' params['ld run path'] = 'python ld_scripts/lightdock3.py' @@ -205,3 +226,4 @@ if __name__ == '__main__': opendna = opendna(params) # instantiate the class opendnaOutput = opendna.run() # retrieve binding information (eventually this should become a normalized c-number) + printRecord('Pipeline successfully stopped.') From 9882620bf6da706116e5a1d42d455c61fe6892a8 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Sat, 15 Jan 2022 23:02:12 -0500 Subject: [PATCH 057/126] Update ld scripts: remove header of python remove the header of each file which specifies the path to a python interpreter. The path contains the user's computer name so that it causes error on other people's computer. Correspondingly, add "python" in front of lightdock scripts' paths in main.py --- lib/lightdock/ant_thony.py | 2 +- lib/lightdock/lgd_calculate_diameter.py | 2 +- lib/lightdock/lgd_calculate_reference_points.py | 2 +- lib/lightdock/lgd_calculate_scoring.py | 2 +- lib/lightdock/lgd_cluster_bsas.py | 2 +- lib/lightdock/lgd_copy_structures.py | 2 +- lib/lightdock/lgd_create_membrane.py | 2 +- lib/lightdock/lgd_filter_membrane.py | 2 +- lib/lightdock/lgd_filter_restraints.py | 2 +- lib/lightdock/lgd_flatten.py | 2 +- lib/lightdock/lgd_generate_conformations.py | 2 +- lib/lightdock/lgd_generate_glowworm_positions.py | 2 +- lib/lightdock/lgd_generate_trajectory.py | 2 +- lib/lightdock/lgd_gso_to_csv.py | 2 +- lib/lightdock/lgd_move_anm.py | 2 +- lib/lightdock/lgd_rank.py | 2 +- lib/lightdock/lgd_rank_swarm.py | 2 +- lib/lightdock/lgd_top.py | 2 +- lib/lightdock/lightdock3.py | 2 +- lib/lightdock/lightdock3_setup.py | 2 +- 20 files changed, 20 insertions(+), 20 deletions(-) diff --git a/lib/lightdock/ant_thony.py b/lib/lightdock/ant_thony.py index f70c258..796fbb5 100644 --- a/lib/lightdock/ant_thony.py +++ b/lib/lightdock/ant_thony.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """A tool for parallel execution of tasks""" diff --git a/lib/lightdock/lgd_calculate_diameter.py b/lib/lightdock/lgd_calculate_diameter.py index 05cafdb..809c395 100644 --- a/lib/lightdock/lgd_calculate_diameter.py +++ b/lib/lightdock/lgd_calculate_diameter.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Calculates the diameter of a given PDB structure""" diff --git a/lib/lightdock/lgd_calculate_reference_points.py b/lib/lightdock/lgd_calculate_reference_points.py index a68102c..6dfc592 100644 --- a/lib/lightdock/lgd_calculate_reference_points.py +++ b/lib/lightdock/lgd_calculate_reference_points.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Calculates the reference points of the simulation""" diff --git a/lib/lightdock/lgd_calculate_scoring.py b/lib/lightdock/lgd_calculate_scoring.py index 67201cf..36469e3 100644 --- a/lib/lightdock/lgd_calculate_scoring.py +++ b/lib/lightdock/lgd_calculate_scoring.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Calculates the scoring function value for a pair of receptor and ligand PDB structures""" diff --git a/lib/lightdock/lgd_cluster_bsas.py b/lib/lightdock/lgd_cluster_bsas.py index 54cd5cf..c8157db 100644 --- a/lib/lightdock/lgd_cluster_bsas.py +++ b/lib/lightdock/lgd_cluster_bsas.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Cluster LightDock final swarm results using BSAS algorithm""" diff --git a/lib/lightdock/lgd_copy_structures.py b/lib/lightdock/lgd_copy_structures.py index 34a6e69..0223d85 100644 --- a/lib/lightdock/lgd_copy_structures.py +++ b/lib/lightdock/lgd_copy_structures.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Copy clustered structures to new folder for analysis""" diff --git a/lib/lightdock/lgd_create_membrane.py b/lib/lightdock/lgd_create_membrane.py index 7bf1649..92b45bd 100644 --- a/lib/lightdock/lgd_create_membrane.py +++ b/lib/lightdock/lgd_create_membrane.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + import os import argparse diff --git a/lib/lightdock/lgd_filter_membrane.py b/lib/lightdock/lgd_filter_membrane.py index bfef955..e9f5eab 100644 --- a/lib/lightdock/lgd_filter_membrane.py +++ b/lib/lightdock/lgd_filter_membrane.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Filter LightDock final swarm results depending on the compatibility with the membrane""" diff --git a/lib/lightdock/lgd_filter_restraints.py b/lib/lightdock/lgd_filter_restraints.py index b36a766..43c4616 100644 --- a/lib/lightdock/lgd_filter_restraints.py +++ b/lib/lightdock/lgd_filter_restraints.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Filter LightDock final swarm results depending on the percentage of restraints satisfied""" diff --git a/lib/lightdock/lgd_flatten.py b/lib/lightdock/lgd_flatten.py index 4e78bef..3d91fcc 100644 --- a/lib/lightdock/lgd_flatten.py +++ b/lib/lightdock/lgd_flatten.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Transforms a saved ANM NumPy matrix from 3D to 1D""" diff --git a/lib/lightdock/lgd_generate_conformations.py b/lib/lightdock/lgd_generate_conformations.py index 457444e..3d1bbf3 100644 --- a/lib/lightdock/lgd_generate_conformations.py +++ b/lib/lightdock/lgd_generate_conformations.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Generates the PDB structures given a LightDock swarm results file""" diff --git a/lib/lightdock/lgd_generate_glowworm_positions.py b/lib/lightdock/lgd_generate_glowworm_positions.py index 3422d88..6748b43 100644 --- a/lib/lightdock/lgd_generate_glowworm_positions.py +++ b/lib/lightdock/lgd_generate_glowworm_positions.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Creates a PDB with atom points representing the position for each of the glowworms of a swarm""" diff --git a/lib/lightdock/lgd_generate_trajectory.py b/lib/lightdock/lgd_generate_trajectory.py index ac26b91..21b9a69 100644 --- a/lib/lightdock/lgd_generate_trajectory.py +++ b/lib/lightdock/lgd_generate_trajectory.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Generates the simulated trajectory of a given glowworm in a swarm""" diff --git a/lib/lightdock/lgd_gso_to_csv.py b/lib/lightdock/lgd_gso_to_csv.py index c4887cc..63c84bd 100644 --- a/lib/lightdock/lgd_gso_to_csv.py +++ b/lib/lightdock/lgd_gso_to_csv.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Translates a LightDock output file to CSV format""" diff --git a/lib/lightdock/lgd_move_anm.py b/lib/lightdock/lgd_move_anm.py index caea765..245c95c 100644 --- a/lib/lightdock/lgd_move_anm.py +++ b/lib/lightdock/lgd_move_anm.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Calculates the new PDB structure of an input PDB structure using ANM""" diff --git a/lib/lightdock/lgd_rank.py b/lib/lightdock/lgd_rank.py index ae2d835..89e851b 100644 --- a/lib/lightdock/lgd_rank.py +++ b/lib/lightdock/lgd_rank.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Calculates the ranking files depending of different metrics""" diff --git a/lib/lightdock/lgd_rank_swarm.py b/lib/lightdock/lgd_rank_swarm.py index b2e74b1..d61b256 100644 --- a/lib/lightdock/lgd_rank_swarm.py +++ b/lib/lightdock/lgd_rank_swarm.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Calculates the ranking file by scoring intra-swarm""" diff --git a/lib/lightdock/lgd_top.py b/lib/lightdock/lgd_top.py index 69ddd73..c450320 100644 --- a/lib/lightdock/lgd_top.py +++ b/lib/lightdock/lgd_top.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Generates the top N structures in PDB format given a ranking file""" diff --git a/lib/lightdock/lightdock3.py b/lib/lightdock/lightdock3.py index b8b1eef..1751020 100644 --- a/lib/lightdock/lightdock3.py +++ b/lib/lightdock/lightdock3.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Execution controller diff --git a/lib/lightdock/lightdock3_setup.py b/lib/lightdock/lightdock3_setup.py index a698f71..658925c 100644 --- a/lib/lightdock/lightdock3_setup.py +++ b/lib/lightdock/lightdock3_setup.py @@ -1,4 +1,4 @@ -#!/home/mkilgour/miniconda3/bin/python + """Before launching the LightDock simulation, a setup step is required. From d7c55c1f80f0e1aa507331e67de80bf26cfdbb90 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Sun, 16 Jan 2022 21:00:21 -0500 Subject: [PATCH 058/126] Update interfaces.py: log_complex.txt vs log.txt Add another parameter to distinguish a MD sampling of free aptamer from that of a aptamer-ligand complex --- interfaces.py | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/interfaces.py b/interfaces.py index c022380..83e9255 100644 --- a/interfaces.py +++ b/interfaces.py @@ -218,7 +218,7 @@ def check2DAgreement(self): # openmm class omm: - def __init__(self, structurePDB, params, simTime=None, implicitSolvent=False): + def __init__(self, structurePDB, params, simTime=None, binding=False, implicitSolvent=False): """ pass on the pre-set and user-defined params to openmm engine """ @@ -246,15 +246,14 @@ def __init__(self, structurePDB, params, simTime=None, implicitSolvent=False): self.quickSim = params['test mode'] # Simulation options + self.timeStep = params['time step'] # fs + self.equilibrationSteps = int(params['equilibration time'] * 1e6 // params['time step']) if simTime is not None: # override the default "sampling time": e.g., when running smoothing. - self.steps = int(simTime * 1e6 // params['time step']) - self.equilibrationSteps = int(params['equilibration time'] * 1e6 // params['time step']) + self.steps = int(simTime * 1e6 // params['time step']) self.simTime = simTime else: # default sampling time = params['sampling time'] self.steps = int(params['sampling time'] * 1e6 // params['time step']) # number of steps - self.equilibrationSteps = int(params['equilibration time'] * 1e6 // params['time step']) self.simTime = params['sampling time'] - self.timeStep = params['time step'] # Platform if params['platform'] == 'CUDA': # 'CUDA' or 'cpu' @@ -271,7 +270,10 @@ def __init__(self, structurePDB, params, simTime=None, implicitSolvent=False): self.dcdReporter = DCDReporter(self.structureName + '_trajectory.dcd', self.reportSteps) # self.pdbReporter = PDBReporter(self.structureName + '_trajectory.pdb', self.reportSteps) # huge files if simTime is None: - logFileName = 'log.txt' + if binding is True: + logFileName = 'log_complex.txt' + else: + logFileName = 'log.txt' else: # MD smoothing: simTime is specified as 'smoothing time' logFileName = 'log_smoothing.txt' self.dataReporter = StateDataReporter(logFileName, self.reportSteps, totalSteps=self.steps, step=True, speed=True, progress=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, volume=True, density=True,separator='\t') From cd65ce91d4f5cda30a3df33852b51a57a5e250f0 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Sun, 16 Jan 2022 21:02:11 -0500 Subject: [PATCH 059/126] Update opendna.py: minor housekeeping touches --- opendna.py | 21 +++++++-------------- 1 file changed, 7 insertions(+), 14 deletions(-) diff --git a/opendna.py b/opendna.py index f6b5a72..56c2609 100644 --- a/opendna.py +++ b/opendna.py @@ -1,10 +1,3 @@ -""" -Unused imports: -import os -import re -import numpy as np -import MDAnalysis as mda -""" import sys import glob from shutil import copyfile, copytree @@ -239,7 +232,7 @@ def makeNewWorkingDirectory(self): else: self.workDir = self.params['workdir'] + '/' + 'run1' os.mkdir(self.workDir) - printRecord('Starting Fresh Run 1', self.workDir+'/') + printRecord('Starting Fresh Run 1', self.workDir+'/') def run(self): """ @@ -271,7 +264,7 @@ def run(self): for self.i in range(num_2dSS): # loop over all possible secondary structures if self.actionDict['do 2d analysis'] is True: # self.ssAnalysis only exists if we "do 2d analysis" - printRecord('2D structure #{} is : {}'.format(self.i, self.ssAnalysis['2d string'][self.i])) + printRecord('2D structure #{} is : {}'.format(self.i, self.ssAnalysis['2d string'][self.i])) self.pairList = np.asarray(self.pairLists[self.i]) # be careful!!!: .pairList vs. .pairLists if self.actionDict['do MMB']: # fold 2D into 3D @@ -403,7 +396,7 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # Run a short MD sampling to relax the coarse MMB structure Relaxation time in nanoseconds, print time in picoseconds :param structure: - :param relaxationTime: does not seem to be used??? + :param relaxationTime: params['smoothing time'] :param implicitSolvent: :return: """ @@ -426,7 +419,7 @@ def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # processedStructure = structureName + '_processed.pdb' processedStructureTrajectory = structureName + '_processed_trajectory.dcd' - omm = interfaces.omm(structurePDB=processedStructure, params=self.params, simTime=self.params['smoothing time'], implicitSolvent=implicitSolvent) + omm = interfaces.omm(structurePDB=processedStructure, params=self.params, simTime=relaxationTime, binding=False, implicitSolvent=implicitSolvent) self.ns_per_day = omm.doMD() # run MD in OpenMM framework printRecord('Pre-relaxation simulation speed %.1f' % self.ns_per_day + 'ns/day') # print out sampling speed @@ -514,7 +507,7 @@ def dock(self, aptamerPDB, targetPDB): :param targetPDB: pdb file of the target ligand :return: """ - printRecord('Docking') + printRecord('\nDocking') if bool(self.params['peptide backbone constraint constant']): # it constant != 0, bool=True printRecord('Peptide will be constrained on their dihidral angles.') @@ -616,7 +609,7 @@ def autoMD(self, structurePDB, binding=False, implicitSolvent=False): structureName = structurePDB.split('.')[0] # e.g., free aptamer: relaxedAptamer_0_amb_processed.pdb (implicit solvent) or relaxedAptamer_0_processed.pdb (explicit solvent) if self.params['auto sampling'] is False: # just run MD for the given sampling time self.targetUnbound = False - omm = interfaces.omm(structurePDB=structurePDB, params=self.params, implicitSolvent=implicitSolvent) + omm = interfaces.omm(structurePDB=structurePDB, params=self.params, binding=binding, implicitSolvent=implicitSolvent) self.ns_per_day = omm.doMD() # run MD in OpenMM framework # print('Generated:', structureName + '_trajectory.dcd') os.replace(structureName + '_trajectory.dcd', structureName + "_complete_trajectory.dcd") @@ -630,7 +623,7 @@ def autoMD(self, structurePDB, binding=False, implicitSolvent=False): while (converged is False) and (iter < maxIter): iter += 1 - omm = interfaces.omm(structurePDB=structurePDB, params=self.params, implicitSolvent=implicitSolvent) + omm = interfaces.omm(structurePDB=structurePDB, params=self.params, binding=binding, implicitSolvent=implicitSolvent) self.ns_per_day = omm.doMD() if iter > 1: # if we have multiple trajectory segments, combine them From 0a577024b5e571d405d460d2678807ded0a173ff Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Sun, 16 Jan 2022 21:42:40 -0500 Subject: [PATCH 060/126] Update main.py and utils.py: add command line args --- main.py | 49 +++++++++++++++++++------------------------------ utils.py | 26 ++++++-------------------- 2 files changed, 25 insertions(+), 50 deletions(-) diff --git a/main.py b/main.py index b5c2362..38524bc 100644 --- a/main.py +++ b/main.py @@ -16,19 +16,27 @@ params['workdir'] = '/home/taoliu/scratch/runs' params['mmb dir'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64' params['mmb'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64/MMB.2_14.Linux64' +params['explicit run enumeration'] = True # To resume a previous run from .chk file, use ``False`` here +# params['run num'] = 1 # 0: auto-increase run-num for a fresh run; > 0 AND params['explicit run enumeration'] = True: fresh run; > 0 AND params['explicit run enumeration'] = False: pickup on a previous run; +# params['mode'] = 'full binding' # specify simulation mode +cmdLineInputs = get_input() # get input arguments from command lines +params['run num'] = cmdLineInputs[0] +params['mode'] = cmdLineInputs[1] + +# manually set DNA aptamer sequence from 5' to 3' # 'CCTGGGGGAGTATTGCGGAGGAAGG' +params['aptamerSeq'] = 'TTCAAGAGCGGTTCGTAATGTTAATTGACTGATCCCTACC' +# pdb filename of the target ligand. If no target, use ``False``, such as in 'free aptamer' mode +#'6rqs.pdb' +params['target ligand'] = 'YQTQ.pdb' +params['target ligand type'] = 'peptide' # 'peptide' or 'DNA' or 'RNA' or 'other'; This is ignored if no target. +# empty string, unless target ligand has sequence. # 6rqs.pdb: XXRRWRRWWRRWWRRWRR +params['target sequence'] = 'YQTQTNSPRRAR' -params['mode'] = 'full dock' # specify simulation mode -params['aptamerSeq'] = 'CCTGGGGGAGTATTGCGGAGGAAGG' # manually set DNA aptamer sequence from 5' to 3' -params['target ligand'] = False #'6rqs.pdb' # pdb filename of the target ligand. If no target, use ``False``, such as in 'free aptamer' mode -params['target ligand type'] = 'peptide' # 'peptide' or 'DNA' or 'RNA' or 'other'; This is ignored, if no target. -params['target sequence'] = '' # empty string, unless target ligand has sequence. -if (params['target ligand'] is not False): - if (params['target ligand type'] == 'peptide') or (params['target ligand type'] == 'DNA') or (params['target ligand type'] == 'RNA'): - params['target sequence'] = 'XXRRWRRWWRRWWRRWRR' # provide sequence, if target ligand is a peptide/DNA/RNA +# if (params['target ligand'] is not False): +# if (params['target ligand type'] == 'peptide') or (params['target ligand type'] == 'DNA') or (params['target ligand type'] == 'RNA'): +# params['target sequence'] = '' # provide sequence, if target ligand is a peptide/DNA/RNA params['example target pdb'] = 'lib/peptide/peptide.pdb' # an example of target ligand: a peptide, used when no given target but want to do docking params['example peptide sequence'] = 'xxxxx' # Ask Michael: what is the sequence of this example peptide? -params['run num'] = 0 # 0: auto-increase run-num for a fresh run; > 0 AND params['explicit run enumeration'] = True: fresh run; > 0 AND params['explicit run enumeration'] = False: pickup on a previous run; -params['explicit run enumeration'] = True # To resume a previous run from .chk file, use ``False`` here ''' params['mode'] can be: '2d structure': ssString, pair list and probability '3d coarse': MMB output, stressed structure, no solvent @@ -45,7 +53,7 @@ # ************************************************************** Default setting **************************************************************************** params['test mode'] = True # a quick test: short MD sampling and docking (if any) params['secondary structure engine'] = 'NUPACK' # 'NUPACK' or 'seqfold' - NUPACK has many more features and is the only package set up for probability analysis -params['foldFidelity'] = 0.6 # MMB: if folding fidelity < this value, refold; unless the fold speed is 'quick' +params['foldFidelity'] = 0.9 # MMB: if folding fidelity < this value, refold; unless the fold speed is 'quick' params['implicit solvent'] = False # ``False``: explicit solvent params['auto sampling'] = False # ``False``: just run sampling for params['sampling time']; ``True``: run sampling till RC's equilibrate; @@ -72,25 +80,6 @@ # Ask Ilya: What's its unit? Only works if the target ligand is a peptide? # ************************************************************************************************************************************************************ -# Physical params -if params['device'] == 'cluster': # inputs are from command line. Need to update them to have consistent names as 'local' - params['device platform'] = "" # leave it blank or specify the cluster's OS. This is for running MMB. Consult the admin for cluster if running into problems. - cmdLineInputs = get_input() # get input arguments from command lines - # remember to edit the method "get_input()" in utils.py!!!` - params['run num'] = cmdLineInputs[0] # option to get run num from command line (default zero) - params['aptamerSeq'] = cmdLineInputs[1] # DNA aptamer sequence - params['peptide'] = cmdLineInputs[2] # target peptide sequence - params['max walltime'] = cmdLineInputs[3] # maximum walltime in hours - # After free aptamer MD, "sampling time" might be reduced to ensure bindingDynamics to finish before time out. - # Or give up if this isn't enough time to complete even a minimum run. - # Physical params - params['temperature'] = cmdLineInputs[4] # Kevin - used to predict secondary structure and for MD thermostat - params['pH'] = cmdLineInputs[5] # simulation will automatically protonate the peptide up to this pH. Used in OpenMM for waterBox - params['ionicStrength'] = cmdLineInputs[6] # Molar - sodium concentration - used to predict secondary structure and add ions to simulation box, must be 1100 M > [Na] > 50 for nupack to run - # TODO: how about adding other ions? Expand the FF as well? - params['[Mg]'] = cmdLineInputs[7] # Molar - magnesium concentration: 0.2 M > [Mg] > 0 - ONLY applies to NuPack fold - Does NOT add Mg to MD simulations - params['impSolv'] = cmdLineInputs[8] # this is a string, cannot be used as parameter in prmtop.createSys()! - if params['skip MMB'] is True: params['folded initial structure'] = 'foldedAptamer_0.pdb' # if skipping MMB, must provide a folded structure # what if >1 folded structures or 2nd structures? diff --git a/utils.py b/utils.py index 25bf34b..20c25e4 100644 --- a/utils.py +++ b/utils.py @@ -29,27 +29,13 @@ def get_input(): """ parser = argparse.ArgumentParser() parser.add_argument('--run_num', type=int, default=0) - parser.add_argument('--aptamerSeq', type=str, default='XXX') - parser.add_argument('--peptide', type=str, default='BBB') - parser.add_argument('--walltime', type=float, default=24) - parser.add_argument('--temperature', type=float, default=298) - parser.add_argument('--pH', type=float, default=7.0) - parser.add_argument('--ionicStrength', type=float, default=0.1) - parser.add_argument('--Mg', type=float, default=0.05) - parser.add_argument('--impSolv', default=None) - + parser.add_argument('--mode', type=str, default='simulation_mode') + cmd_line_input = parser.parse_args() - run = cmd_line_input.run_num - aptamerSeq = cmd_line_input.aptamerSeq - peptide = cmd_line_input.peptide - walltime = cmd_line_input.walltime - temp = cmd_line_input.temperature - pH = cmd_line_input.pH - ionicStrength = cmd_line_input.ionicStrength - Mg = cmd_line_input.Mg - impSolv = cmd_line_input.impSolv - - return [run, aptamerSeq, peptide, walltime, temp, pH, ionicStrength, Mg, impSolv] + run_num = cmd_line_input.run_num + mode = cmd_line_input.mode + + return [run_num, mode] def recenterDCD(topology, trajectory): From 4383891b7c7283c6c5dc6f5b8c5356504a15bd2f Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Sun, 16 Jan 2022 21:45:09 -0500 Subject: [PATCH 061/126] Add file via upload: automate_tests.sh "automate_tests.sh" automates the testing of all 8 simulation modes. --- automate_tests.sh | 46 ++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 46 insertions(+) create mode 100644 automate_tests.sh diff --git a/automate_tests.sh b/automate_tests.sh new file mode 100644 index 0000000..38e4a9f --- /dev/null +++ b/automate_tests.sh @@ -0,0 +1,46 @@ +# What should we set as command inputs to automate the tests? +# assumption: lcoal, macos; user has defined work dir, MMB path in main.py and provided target ligand's pdb etc. +# in short, it is ready to run and test different modes + +printf "Starting the automated testing...\n" +printf "=====================================================================================================================================================================" + +printf "\nTesting mode #1: '2d structure'\n" +python main.py --run_num=1 --mode='2d structure' > run1.out +printf "\nEnd of test #1, should see info of 2d structure in \"record.txt\" of working dir \"run1\"\n" +printf "=====================================================================================================================================================================" + +printf "\nTesting mode #2: '3d coarse'\n" +python main.py --run_num=2 --mode='3d coarse' > run2.out +printf "\nEnd of test #2, should see info of 2d structure + MMB folded structure in \"run2\"\n" +printf "=====================================================================================================================================================================" + +printf "\nTesting mode #3: '3d smooth'\n" +python main.py --run_num=3 --mode='3d smooth' > run3.out +printf "\nEnd of test #3, should see info of 2d structure + MMB folded structure + short MD relaxation in \"run3\"\n" +printf "=====================================================================================================================================================================" + +printf "\nTesting mode #4: 'coarse dock'\n" +python main.py --run_num=4 --mode='coarse dock' > run4.out +printf "\nEnd of test #4, should see info of 2d structure + MMB folded structure + docking by provided target ligand in \"run4\"\n" +printf "=====================================================================================================================================================================" + +printf "\nTesting mode #5: 'smooth dock'\n" +python main.py --run_num=5 --mode='smooth dock' > run5.out +printf "\nEnd of test #5, should see info of 2d structure + MMB folded structure + short MD relaxation + docked by provided target ligand in \"run5\"\n" +printf "=====================================================================================================================================================================" + +printf "\nTesting mode #6: 'free aptamer'\n" +python main.py --run_num=6 --mode='free aptamer' > run6.out +printf "\nEnd of test #6, should see info of 2d structure + MMB folded structure + long MD sampling in \"run6\"\n" +printf "=====================================================================================================================================================================" + +printf "\nTesting mode #7: 'full dock'\n" +python main.py --run_num=7 --mode='full dock' > run7.out +printf "\nEnd of test #7, should see info of 2d structure + MMB folded structure + long MD sampling + docked by provided target ligand in \"run7\"\n" +printf "=====================================================================================================================================================================" + +printf "\nTesting mode #8: 'full binding'\n" +python main.py --run_num=8 --mode='full binding' > run8.out +printf "\nEnd of test #8, should see info of 2d structure + MMB folded structure + long MD sampling + docked by provided target ligand + long MD sampling in \"run8\"\n" +printf "=====================================================================================================================================================================\n" From 5523603596f6b96b2f76ec3e75074c279b41d5a2 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Mon, 17 Jan 2022 22:46:06 -0500 Subject: [PATCH 062/126] Minor update opendna.py: command line outputs --- opendna.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/opendna.py b/opendna.py index 56c2609..3141cb2 100644 --- a/opendna.py +++ b/opendna.py @@ -149,6 +149,7 @@ def setup(self): else: # create a working directory defined by the user self.workDir = self.params['workdir'] + '/run%d' % self.params['run num'] os.mkdir(self.workDir) + printRecord('Starting Fresh Run {}'.format(self.params['run num']), self.workDir+'/') else: self.workDir = self.params['workdir'] + '/' + 'run%d' % self.params['run num'] @@ -199,7 +200,8 @@ def setup(self): replaceText('leap_template.in', 'DNA_FF', self.params['DNA force field']) # Print prompt: free aptamer or aptamer + target ligand - if (self.targetPDB is False) and (self.actionDict['do docking'] is False): # no given target ligand, nor do docking + printRecord('Simulation mode: {}'.format(self.params['mode'])) + if (self.actionDict['do docking'] is False): # no given target ligand, nor do docking printRecord('Simulating free aptamer: {}'.format(self.aptamerSeq)) else: printRecord('Simulating {} with {}'.format(self.aptamerSeq, self.targetPDB)) From 7dee5ddab4b63c3bba90c207fa18b851f619643c Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 18 Jan 2022 20:36:30 -0500 Subject: [PATCH 063/126] Bug fix: opendna.py printing predicted 2d string Line268: change the key in the self.ssAnalysis which is used to output the 2d string of the predicted 2d structure. Line357: in nupack, add 'displayed 2d string' to self.ssAnalysis dictionary to output the dot-parenthesis notation of the top 2d structure. Previously, self.Analysis['2d string] is used but the order of 2d strings in it is wrong. --- opendna.py | 50 +++++++++++++++++++++++++++----------------------- 1 file changed, 27 insertions(+), 23 deletions(-) diff --git a/opendna.py b/opendna.py index 3141cb2..fe06c86 100644 --- a/opendna.py +++ b/opendna.py @@ -242,7 +242,6 @@ def run(self): consult checkpoints to not repeat prior steps :return: """ - # outputDict = {'params': self.params} outputDict = {} outputDict['params'] = self.params @@ -265,9 +264,9 @@ def run(self): num_2dSS = 1 # quick and dirty for self.i in range(num_2dSS): # loop over all possible secondary structures - if self.actionDict['do 2d analysis'] is True: # self.ssAnalysis only exists if we "do 2d analysis" - printRecord('2D structure #{} is : {}'.format(self.i, self.ssAnalysis['2d string'][self.i])) - self.pairList = np.asarray(self.pairLists[self.i]) # be careful!!!: .pairList vs. .pairLists + if self.actionDict['do 2d analysis'] is True: # self.ssAnalysis only exists if we "do 2d analysis" + printRecord('2D structure #{} is : {}'.format(self.i, self.ssAnalysis['displayed 2d string'][self.i])) + self.pairList = np.asarray(self.pairLists[self.i]) # be careful!!!: .pairList vs. .pairLists if self.actionDict['do MMB']: # fold 2D into 3D self.foldSequence(self.aptamerSeq, self.pairList) @@ -279,7 +278,7 @@ def run(self): if self.params['skip smoothing'] is True: self.actionDict['do smoothing'] = False - printRecord('\nSkipping smoothing and starting MD sampling using the folded structure.') + printRecord('\nNo relaxation (smoothing) of the folded aptamer.') self.pdbDict['relaxed aptamer {}'.format(self.i)] = 'foldedAptamer_0.pdb' elif self.actionDict['do smoothing']: # just to double check if self.params['skip MMB'] is False: @@ -340,23 +339,27 @@ def getSecondaryStructure(self, aptamerSeq): printRecord("Getting Secondary Structure(s)") if self.params['secondary structure engine'] == 'seqfold': ssString, pairList = getSeqfoldStructure(aptamerSeq, self.params['temperature']) # seqfold guess - self.ssAnalysis = [ssString, pairList] - # TODO what are in ssString and pairList? + self.ssAnalysis = {'2d string': ssString, 'pair list': pairList, 'displayed 2d string': ssString} + # print('seqfold ssAnalysis: ',self.ssAnalysis) return pairList elif self.params['secondary structure engine'] == 'NUPACK': nup = interfaces.nupack(aptamerSeq, self.params['temperature'], self.params['ionicStrength'], self.params['[Mg]']) # initialize nupack self.ssAnalysis = nup.run() # run nupack analysis of possible 2D structures. - distances = getSecondaryStructureDistance(self.ssAnalysis['config']) + distances = getSecondaryStructureDistance(self.ssAnalysis['config']) if len(distances) > 1: topReps, topProbs, topDists = do2DAgglomerativeClustering(self.ssAnalysis['config'], self.ssAnalysis['state prob'], distances) - topPairLists = [] + topPairLists = [] nLists = min(len(topReps), self.params['N 2D structures']) + self.ssAnalysis['displayed 2d string'] = [] # to output the dot-parenthesis notation of selected 2d structure for i in range(nLists): if (i == 0) or (np.amin(topDists[i, :i]) > 0.05): # only add a config to the list if it's at least 5% different from a previously accepted config + self.ssAnalysis['displayed 2d string'].append(configToString(topReps[i].astype(int))) topPairLists.append(ssToList(configToString(topReps[i].astype(int)))) return topPairLists + else: # if, for some reason, there's only a single plausible structure (unlikely) + self.ssAnalysis['displayed 2d string'] = self.ssAnalysis['2d string'] return self.ssAnalysis['pair list'] def foldSequence(self, aptamerSeq, pairList): @@ -375,23 +378,24 @@ def foldSequence(self, aptamerSeq, pairList): printRecord('Initial fold fidelity = %.3f' % foldFidelity) printRecord('Initial fold fidelity = %.3f (from MDAnalysis)' % MDAfoldFidelity) attempts = 1 - if self.params['fold speed'] != 'quick': # don't rerun if we're quick folding - intervalLength = 5 # initial interval length - while (foldFidelity <= self.params['foldFidelity']) and (attempts < 5): # if it didn't fold properly, try again with a longer annealing time - up to XX times - self.params['fold speed'] = 'long' + # Skip refold + # if self.params['fold speed'] != 'quick': # don't rerun if we're quick folding + # intervalLength = 5 # initial interval length + # while (foldFidelity <= self.params['foldFidelity']) and (attempts < 5): # if it didn't fold properly, try again with a longer annealing time - up to XX times + # self.params['fold speed'] = 'long' - printRecord("Refolding Aptamer from Sequence") - mmb = interfaces.mmb(aptamerSeq, pairList, self.params, self.i, intervalLength) # extra intervalLength argument - MDAfoldFidelity, MMBfoldFidelity = mmb.run() - foldFidelity = MMBfoldFidelity - printRecord('Subsequent fold fidelity = %.3f' % foldFidelity) - printRecord('Subsequent MDA fold fidelity = %.3f' % MDAfoldFidelity) - attempts += 1 - intervalLength += 5 # on repeated attempts, try harder + # printRecord("Refolding Aptamer from Sequence") + # mmb = interfaces.mmb(aptamerSeq, pairList, self.params, self.i, intervalLength) # extra intervalLength argument + # MDAfoldFidelity, MMBfoldFidelity = mmb.run() + # foldFidelity = MMBfoldFidelity + # printRecord('Subsequent fold fidelity = %.3f' % foldFidelity) + # printRecord('Subsequent MDA fold fidelity = %.3f' % MDAfoldFidelity) + # attempts += 1 + # intervalLength += 5 # on repeated attempts, try harder self.pdbDict['mmb folded aptamer {}'.format(self.i)] = mmb.foldedAptamerSeq # mmb.foldedAptamerSeq = foldedAptamer_{}.pdb: defined in the mmb.run() os.system('mv commands.run* ' + mmb.fileDump) # mmb.fileDump is a directory for intermediate files during running MMB - printRecord("Folded Aptamer.") + printRecord("Folded the aptamer and generated the folded structure: {}".format(self.pdbDict['mmb folded aptamer {}'.format(self.i)])) def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # default relaxation time is 0.01 ns """ @@ -665,7 +669,7 @@ def analyzeTrajectory(self, structure, trajectory): pairTraj = getPairTraj(wcTraj) secondaryStructure = analyzeSecondaryStructure(pairTraj) # find equilibrium secondary structure if self.actionDict['do 2d analysis'] is True: - printRecord('Predicted 2D structure :' + self.ssAnalysis['2d string'][self.i]) # if we did not fold the structure, we probably do not know the secondary structure. + printRecord('Predicted 2D structure :' + self.ssAnalysis['displayed 2d string'][self.i]) # if we did not fold the structure, we probably do not know the secondary structure. printRecord('Actual 2D structure :' + configToString(secondaryStructure)) # 3D structure analysis From a9ab70b0487b56a959c8bdfdba5411c970fe2a49 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 18 Jan 2022 22:49:12 -0500 Subject: [PATCH 064/126] Rename lib/mmb/commands.template -old.dat to lib/mmb/Michael recipe/commands.template -old.dat --- lib/mmb/{ => Michael recipe}/commands.template -old.dat | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename lib/mmb/{ => Michael recipe}/commands.template -old.dat (100%) diff --git a/lib/mmb/commands.template -old.dat b/lib/mmb/Michael recipe/commands.template -old.dat similarity index 100% rename from lib/mmb/commands.template -old.dat rename to lib/mmb/Michael recipe/commands.template -old.dat From 03dd6c44c766706b2c721e51d0e47391b8c329a7 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 18 Jan 2022 22:50:34 -0500 Subject: [PATCH 065/126] As backup --- lib/mmb/Michael recipe/commands.template.dat | 41 +++++++++ .../Michael recipe/commands.template_long.dat | 86 +++++++++++++++++++ .../commands.template_quick.dat | 37 ++++++++ 3 files changed, 164 insertions(+) create mode 100644 lib/mmb/Michael recipe/commands.template.dat create mode 100644 lib/mmb/Michael recipe/commands.template_long.dat create mode 100644 lib/mmb/Michael recipe/commands.template_quick.dat diff --git a/lib/mmb/Michael recipe/commands.template.dat b/lib/mmb/Michael recipe/commands.template.dat new file mode 100644 index 0000000..fa366ae --- /dev/null +++ b/lib/mmb/Michael recipe/commands.template.dat @@ -0,0 +1,41 @@ +#sequence +DNA A 1 SEQUENCE + +# stages +firstStage 1 +lastStage 4 + +#general simulation parameters +readAtStage 1 +baseInteractionScaleFactor 100 +reportingInterval 1.0 +numReportingIntervals 10 +readBlockEnd +readAtStage 2 +baseInteractionScaleFactor 200 +reportingInterval 1.0 +numReportingIntervals 10 +readBlockEnd +readAtStage 3 +baseInteractionScaleFactor 500 +reportingInterval 1.0 +numReportingIntervals 20 +readBlockEnd +readAtStage 4 +baseInteractionScaleFactor 1000 +reportingInterval 1.0 +numReportingIntervals 20 +readBlockEnd + +# scrubber +# dutyCycle .9 +# scrubberPeriod 40 + +temperature TEMPERATURE +randomizeInitialVelocities TRUE + +# attractive forces +#baseInteraction A IND WatsonCrick A IND2 WatsonCrick Cis + + +setDefaultMDParameters diff --git a/lib/mmb/Michael recipe/commands.template_long.dat b/lib/mmb/Michael recipe/commands.template_long.dat new file mode 100644 index 0000000..06a3f2e --- /dev/null +++ b/lib/mmb/Michael recipe/commands.template_long.dat @@ -0,0 +1,86 @@ +#sequence +DNA A 1 SEQUENCE + +# stages +firstStage 1 +lastStage 10 + +#general simulation parameters +readAtStage 1 +baseInteractionScaleFactor 100 +reportingInterval 1.0 +numReportingIntervals INTERVAL +readBlockEnd + +readAtStage 1 +baseInteractionScaleFactor 100 +reportingInterval 1.0 +numReportingIntervals INTERVAL +readBlockEnd + +readAtStage 2 +baseInteractionScaleFactor 200 +reportingInterval 1.0 +numReportingIntervals INTERVAL +readBlockEnd + +readAtStage 3 +baseInteractionScaleFactor 300 +reportingInterval 1.0 +numReportingIntervals INTERVAL +readBlockEnd + +readAtStage 4 +baseInteractionScaleFactor 400 +reportingInterval 1.0 +numReportingIntervals INTERVAL +readBlockEnd + +readAtStage 5 +baseInteractionScaleFactor 500 +reportingInterval 1.0 +numReportingIntervals INTERVAL +readBlockEnd + +readAtStage 6 +baseInteractionScaleFactor 600 +reportingInterval 1.0 +numReportingIntervals INTERVAL +readBlockEnd + +readAtStage 7 +baseInteractionScaleFactor 700 +reportingInterval 1.0 +numReportingIntervals INTERVAL +readBlockEnd + +readAtStage 8 +baseInteractionScaleFactor 800 +reportingInterval 1.0 +numReportingIntervals INTERVAL +readBlockEnd + +readAtStage 9 +baseInteractionScaleFactor 900 +reportingInterval 1.0 +numReportingIntervals INTERVAL +readBlockEnd + +readAtStage 10 +baseInteractionScaleFactor 1000 +reportingInterval 1.0 +numReportingIntervals INTERVAL +readBlockEnd + +# scrubber +# dutyCycle .9 +# scrubberPeriod 40 + +temperature TEMPERATURE +randomizeInitialVelocities TRUE + +# attractive forces +#baseInteraction A IND WatsonCrick A IND2 WatsonCrick Cis + + +setDefaultMDParameters diff --git a/lib/mmb/Michael recipe/commands.template_quick.dat b/lib/mmb/Michael recipe/commands.template_quick.dat new file mode 100644 index 0000000..3930f45 --- /dev/null +++ b/lib/mmb/Michael recipe/commands.template_quick.dat @@ -0,0 +1,37 @@ +#sequence +DNA A 1 SEQUENCE + +# stages +firstStage 1 +lastStage 3 + +#general simulation parameters +readAtStage 1 +baseInteractionScaleFactor 50 +reportingInterval 1.0 +numReportingIntervals 5 +readBlockEnd +readAtStage 2 +baseInteractionScaleFactor 200 +reportingInterval 1.0 +numReportingIntervals 5 +readBlockEnd +readAtStage 3 +baseInteractionScaleFactor 500 +reportingInterval 1.0 +numReportingIntervals 10 +readBlockEnd + + +# scrubber +# dutyCycle .9 +# scrubberPeriod 40 + +temperature TEMPERATURE +randomizeInitialVelocities TRUE + +# attractive forces +#baseInteraction A IND WatsonCrick A IND2 WatsonCrick Cis + + +setDefaultMDParameters From e06ec00f530b37c7ccf0384c6388ff95197fcf36 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Tue, 18 Jan 2022 22:52:47 -0500 Subject: [PATCH 066/126] Update MMB fold protocol: relax + snap + relax first: relax the helix to be extensive (small fictitious force); second: snap the paired bases together (much larger force); third: relax the structure a bit (slightly smaller force). --- lib/mmb/commands.template.dat | 21 ++++---- lib/mmb/commands.template_long.dat | 84 ++++++++++++++---------------- 2 files changed, 51 insertions(+), 54 deletions(-) diff --git a/lib/mmb/commands.template.dat b/lib/mmb/commands.template.dat index fa366ae..f971668 100644 --- a/lib/mmb/commands.template.dat +++ b/lib/mmb/commands.template.dat @@ -3,30 +3,33 @@ DNA A 1 SEQUENCE # stages firstStage 1 -lastStage 4 +lastStage 3 #general simulation parameters readAtStage 1 baseInteractionScaleFactor 100 -reportingInterval 1.0 +reportingInterval 2.0 numReportingIntervals 10 readBlockEnd + readAtStage 2 -baseInteractionScaleFactor 200 -reportingInterval 1.0 -numReportingIntervals 10 -readBlockEnd -readAtStage 3 -baseInteractionScaleFactor 500 +baseInteractionScaleFactor 1500 reportingInterval 1.0 numReportingIntervals 20 readBlockEnd -readAtStage 4 + +readAtStage 3 baseInteractionScaleFactor 1000 reportingInterval 1.0 numReportingIntervals 20 readBlockEnd +# readAtStage 4 +# baseInteractionScaleFactor 1000 +# reportingInterval 1.0 +# numReportingIntervals 20 +# readBlockEnd + # scrubber # dutyCycle .9 # scrubberPeriod 40 diff --git a/lib/mmb/commands.template_long.dat b/lib/mmb/commands.template_long.dat index 06a3f2e..ad6be9e 100644 --- a/lib/mmb/commands.template_long.dat +++ b/lib/mmb/commands.template_long.dat @@ -3,7 +3,7 @@ DNA A 1 SEQUENCE # stages firstStage 1 -lastStage 10 +lastStage 4 #general simulation parameters readAtStage 1 @@ -12,66 +12,60 @@ reportingInterval 1.0 numReportingIntervals INTERVAL readBlockEnd -readAtStage 1 -baseInteractionScaleFactor 100 -reportingInterval 1.0 -numReportingIntervals INTERVAL -readBlockEnd - readAtStage 2 -baseInteractionScaleFactor 200 +baseInteractionScaleFactor 2000 reportingInterval 1.0 numReportingIntervals INTERVAL readBlockEnd readAtStage 3 -baseInteractionScaleFactor 300 +baseInteractionScaleFactor 1500 reportingInterval 1.0 numReportingIntervals INTERVAL readBlockEnd readAtStage 4 -baseInteractionScaleFactor 400 -reportingInterval 1.0 -numReportingIntervals INTERVAL -readBlockEnd - -readAtStage 5 -baseInteractionScaleFactor 500 -reportingInterval 1.0 -numReportingIntervals INTERVAL -readBlockEnd - -readAtStage 6 -baseInteractionScaleFactor 600 -reportingInterval 1.0 -numReportingIntervals INTERVAL -readBlockEnd - -readAtStage 7 -baseInteractionScaleFactor 700 -reportingInterval 1.0 -numReportingIntervals INTERVAL -readBlockEnd - -readAtStage 8 -baseInteractionScaleFactor 800 -reportingInterval 1.0 -numReportingIntervals INTERVAL -readBlockEnd - -readAtStage 9 -baseInteractionScaleFactor 900 -reportingInterval 1.0 -numReportingIntervals INTERVAL -readBlockEnd - -readAtStage 10 baseInteractionScaleFactor 1000 reportingInterval 1.0 numReportingIntervals INTERVAL readBlockEnd +# readAtStage 5 +# baseInteractionScaleFactor 500 +# reportingInterval 1.0 +# numReportingIntervals INTERVAL +# readBlockEnd + +# readAtStage 6 +# baseInteractionScaleFactor 600 +# reportingInterval 1.0 +# numReportingIntervals INTERVAL +# readBlockEnd + +# readAtStage 7 +# baseInteractionScaleFactor 700 +# reportingInterval 1.0 +# numReportingIntervals INTERVAL +# readBlockEnd + +# readAtStage 8 +# baseInteractionScaleFactor 800 +# reportingInterval 1.0 +# numReportingIntervals INTERVAL +# readBlockEnd + +# readAtStage 9 +# baseInteractionScaleFactor 900 +# reportingInterval 1.0 +# numReportingIntervals INTERVAL +# readBlockEnd + +# readAtStage 10 +# baseInteractionScaleFactor 1000 +# reportingInterval 1.0 +# numReportingIntervals INTERVAL +# readBlockEnd + # scrubber # dutyCycle .9 # scrubberPeriod 40 From f34b5a471c0d452f65fce0b234b4a37c95899286 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 10:29:47 -0500 Subject: [PATCH 067/126] Update EXAMPLE_SUB.sh --- EXAMPLE_SUB.sh | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/EXAMPLE_SUB.sh b/EXAMPLE_SUB.sh index 2271d59..d37f234 100644 --- a/EXAMPLE_SUB.sh +++ b/EXAMPLE_SUB.sh @@ -32,6 +32,6 @@ pip install # PeptideBuilder: # https://pypi.org/project/PeptideBuilder/1.1.0/ # https://www.wheelodex.org/projects/peptidebuilder/ pip install PeptideBuilder -date -u -python ./main.py -date -u +# date -u +# python ./main.py +# date -u From 2a9a0ae0de25f12a6e79d42fd02ab79a7c5f8986 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 10:44:18 -0500 Subject: [PATCH 068/126] analysisTools.py: simplify traj dimension reduction Traj is the trajectory of dihedral angles --- analysisTools.py | 26 ++++++++++++++------------ 1 file changed, 14 insertions(+), 12 deletions(-) diff --git a/analysisTools.py b/analysisTools.py index 7754505..87cbf06 100644 --- a/analysisTools.py +++ b/analysisTools.py @@ -565,18 +565,20 @@ def doTrajectoryDimensionalityReduction(trajectory): :param trajectory: :return: """ - converged = False - nComponents = 10 - while converged == False: # add components until some threshold, then take components greater than the average - components, eigenvalues, reducedTrajectory, pcaModel = trajectoryPCA(nComponents, trajectory, False) # do it with a bunch of components, then re-do it with only the necessary number - totVariance = np.sum(eigenvalues) - if totVariance > 0.85: - converged = True - else: - nComponents += 1 - - # we want there to be a gap in this spectrum, or at least, to neglect only the small contributions - n_components = min(5, np.sum(eigenvalues > np.average(eigenvalues))) # with the threshold above, this removes some of the variation from having too many components + # converged = False + # nComponents = 10 + # while converged == False: # add components until some threshold, then take components greater than the average + # components, eigenvalues, reducedTrajectory, pcaModel = trajectoryPCA(nComponents, trajectory, False) # do it with a bunch of components, then re-do it with only the necessary number + # totVariance = np.sum(eigenvalues) + # if totVariance > 0.85: + # converged = True + # else: + # nComponents += 1 + # # we want there to be a gap in this spectrum, or at least, to neglect only the small contributions + # n_components = min(5, np.sum(eigenvalues > np.average(eigenvalues))) # with the threshold above, this removes some of the variation from having too many components + # components, eigenvalues, reducedTrajectory, pcaModel = trajectoryPCA(n_components, trajectory, True) + + n_components = 5 components, eigenvalues, reducedTrajectory, pcaModel = trajectoryPCA(n_components, trajectory, True) return n_components, reducedTrajectory, pcaModel From 00b3495d1510019ff8cfc702aec337c55d8376ab Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 11:01:19 -0500 Subject: [PATCH 069/126] Update README.MD --- README.MD | 21 +++++++++++---------- 1 file changed, 11 insertions(+), 10 deletions(-) diff --git a/README.MD b/README.MD index db05417..6880d7d 100644 --- a/README.MD +++ b/README.MD @@ -52,8 +52,9 @@ mdtraj==1.9.5 * Specify the file paths in [``main.py``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/main.py): * Note that there is a toggle for running on a ``local`` machine vs. a computing ``cluster``. * ``params['workdir']``: set to the working directory you created in the previous step. - * ``params['mmb dir']``: set to the MMB directory for its library files. Usually a name like ``/Installer.#_##.Linux(or OSX)/lib``, depending on the software version. - * ``params['mmb']``: set to the MMB executable on your system. + * ``params['mmb dir']``: set to the MMB directory for its library files. Usually a name like ``.../Installer.#_##.Linux(or OSX)/lib``, depending on the software version. + * ``params['mmb']``: set to the MMB executable on your system. Usually a name like ``.../Installer.#_##.Linux(or OSX)/bin/MMB``, depending on the software version. +* Not necessary to change the following paths, especially doing a test run: * ``params['mmb params']``: path to the MMB parameter file in [``lib/mmb/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/mmb) of this repository. Modifying this file is highly not recommended. **Be sure to downlaod the entire ``lib/`` together with code.** * ``params['mmb normal template']``, ``params['mmb quick template']`` and ``params['mmb long template']``: paths to 3 template protocols of running MMB (``normal``, ``quick``, and ``long`` modes) in [``lib/mmb/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/mmb) of this repository. They do not need to be changed unless to create your own MMB folding protocol. * ``params['ld setup path']``, ``params['ld run path']``, etc: paths to various [``LightDock``](https://lightdock.org/) Python scripts, providing they are in a working directory. No need to change these paths. The paths are used to automatically copy the scripts to ``ld_scripts/`` within a working directory from [``lib/lightdock/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/lightdock). @@ -70,21 +71,21 @@ This code implements several distinct analysis modes so users may customize the * `coarse dock` → uses the 3D structure from '3d coarse' as the initial condition for a LightDock simulation, and returns best docking configurations and scores. Depending on docking parameters, adds O(5-30mins) to '3d coarse'. * `smooth dock` → identical to 'coarse dock', instead using the relaxed structure from '3d smooth'. Similar cost. * `free aptamer` → fold the aptamer in MMB and run extended MD sampling to identify a representative, equilibrated 2D and 3D structure. Slow O(hours). -* `full docking` → Return best docking configurations and scores from a LightDock run using the fully-equilibrated aptamer structure 'free aptamer'. Similar cost (LightDock is relatively cheap) +* `full dock` → Return best docking configurations and scores from a LightDock run using the fully-equilibrated aptamer structure 'free aptamer'. Similar cost (LightDock is relatively cheap) * `full binding` → Same steps as 'full docking', with follow-up extended MD simulation of the best binding configuration. Slowest O(hours). -# __ work in progress__ - ## Running a job ### Quickstart -* Set 'params' in [``main.py``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/main.py) -* Set sequence = 'ATGC' where ATGC is your desired FASTA sequence -* Set peptide = 'YYYY' where YYYY is your desired peptide (restricted structures TBD) -* Run [``main.py``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/main.py), with desired run num. Zero for a fresh run, nonzero for either picking up on a prior run or explicitly enumerated new run (TEST) +* Set 'params' in [``main.py``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/main.py), as indicated in "Installation". +* Run the bash script ``automate_tests.sh`` to test all 8 modes automatically. +* Alternatively, a single run can be carried out by run_num, mode, aptamer sequence, and ligand's structural file. For example, +``` +python main.py --run-num=1 --mode='free aptamer' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' +``` -`python main.py --run-num=0` In cluster mode, or set manually in local mode +# __ work in progress__ ### Physical Parameters From 038d3e897ce524a83fd1295c7d14cc0cb71c75bf Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 11:29:56 -0500 Subject: [PATCH 070/126] Update README.MD --- README.MD | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/README.MD b/README.MD index 6880d7d..6e6c016 100644 --- a/README.MD +++ b/README.MD @@ -82,7 +82,12 @@ This code implements several distinct analysis modes so users may customize the * Run the bash script ``automate_tests.sh`` to test all 8 modes automatically. * Alternatively, a single run can be carried out by run_num, mode, aptamer sequence, and ligand's structural file. For example, ``` -python main.py --run-num=1 --mode='free aptamer' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' +python main.py --run_num=1 --mode='free aptamer' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' + +#--ligand='False' # if no ligand. --ligandType and --ligandSeq will be ignored. +#--ligandType='peptide' # or 'DNA' or 'RNA' or 'other'. Assuming 'other' ligand can be described by Amber14 force field. +#--ligandSeq='' # if no sequence. For instance, when ligandType is 'other' + ``` # __ work in progress__ From 2f6423880debe43a84c413c9b40a57b9e98ec7bc Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 11:35:33 -0500 Subject: [PATCH 071/126] Update main.py: command line input Two examples of commands: python main.py --run_num=1 --mode='free aptamer' --aptamerSeq='TAATGTTAATTG' --ligand='False' --ligandType='' --ligandSeq='' python main.py --run_num=2 --mode='full dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' --- main.py | 27 +++++++++++---------------- 1 file changed, 11 insertions(+), 16 deletions(-) diff --git a/main.py b/main.py index 38524bc..5d6c5a8 100644 --- a/main.py +++ b/main.py @@ -17,26 +17,21 @@ params['mmb dir'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64' params['mmb'] = '~/projects/def-simine/programs/MMB/Installer.2_14.Linux64/MMB.2_14.Linux64' params['explicit run enumeration'] = True # To resume a previous run from .chk file, use ``False`` here -# params['run num'] = 1 # 0: auto-increase run-num for a fresh run; > 0 AND params['explicit run enumeration'] = True: fresh run; > 0 AND params['explicit run enumeration'] = False: pickup on a previous run; -# params['mode'] = 'full binding' # specify simulation mode cmdLineInputs = get_input() # get input arguments from command lines params['run num'] = cmdLineInputs[0] params['mode'] = cmdLineInputs[1] - -# manually set DNA aptamer sequence from 5' to 3' # 'CCTGGGGGAGTATTGCGGAGGAAGG' -params['aptamerSeq'] = 'TTCAAGAGCGGTTCGTAATGTTAATTGACTGATCCCTACC' -# pdb filename of the target ligand. If no target, use ``False``, such as in 'free aptamer' mode -#'6rqs.pdb' -params['target ligand'] = 'YQTQ.pdb' -params['target ligand type'] = 'peptide' # 'peptide' or 'DNA' or 'RNA' or 'other'; This is ignored if no target. -# empty string, unless target ligand has sequence. # 6rqs.pdb: XXRRWRRWWRRWWRRWRR -params['target sequence'] = 'YQTQTNSPRRAR' - -# if (params['target ligand'] is not False): -# if (params['target ligand type'] == 'peptide') or (params['target ligand type'] == 'DNA') or (params['target ligand type'] == 'RNA'): -# params['target sequence'] = '' # provide sequence, if target ligand is a peptide/DNA/RNA +params['aptamerSeq'] = cmdLineInputs[2] +params['target ligand'] = cmdLineInputs[3] +params['target ligand type'] = cmdLineInputs[4] +params['target sequence'] = cmdLineInputs[5] +# params['run num'] = 1 # 0: auto-increase run-num for a fresh run; > 0 AND params['explicit run enumeration'] = True: fresh run; > 0 AND params['explicit run enumeration'] = False: pickup on a previous run; +# params['mode'] = 'full binding' # specify simulation mode +# params['aptamerSeq'] = 'TAATGTTAATTG' # manually set DNA aptamer sequence from 5' to 3' +# params['target ligand'] = 'YQTQ.pdb' # pdb filename of the target ligand. If no target, use 'False', such as in 'free aptamer' mode. +# params['target ligand type'] = 'peptide' # 'peptide' or 'DNA' or 'RNA' or 'other'; This is ignored if no target. +# params['target sequence'] = 'YQTQTNSPRRAR' # empty string, unless target ligand has sequence. params['example target pdb'] = 'lib/peptide/peptide.pdb' # an example of target ligand: a peptide, used when no given target but want to do docking -params['example peptide sequence'] = 'xxxxx' # Ask Michael: what is the sequence of this example peptide? +params['example peptide sequence'] = 'YQTQTNSPRRAR' # YQYQ.pdb ''' params['mode'] can be: '2d structure': ssString, pair list and probability '3d coarse': MMB output, stressed structure, no solvent From 89c8e8b6cf9a78131721f8f8649cb38ef7f70b3f Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 11:38:16 -0500 Subject: [PATCH 072/126] Accompany command line input changes in main.py --- opendna.py | 6 +++--- utils.py | 13 ++++++++++++- 2 files changed, 15 insertions(+), 4 deletions(-) diff --git a/opendna.py b/opendna.py index fe06c86..edbeae0 100644 --- a/opendna.py +++ b/opendna.py @@ -175,13 +175,13 @@ def setup(self): # if do docking, need targetPDB if (self.actionDict['do docking'] is True): - if self.targetPDB is False: # if user does not provide a target ligand pdb, use our provided example target ligand: a peptide. + if self.targetPDB == 'False': # if user does not provide a target ligand pdb, use our provided example target ligand: a peptide. self.targetPDB = 'example_target_peptide.pdb' # self.targetPDB is no longer False. self.targetSeq = self.params['example peptide sequence'] # self.targetSeq is not empty because we are dealing with a peptide. copyfile(self.params['example target pdb'], self.workDir + '/' + self.targetPDB) # ie, target of the aptamer else: # user provides a targetPDB copyfile(self.targetPDB, self.workDir + '/' + self.targetPDB) - # From now on, "self.targetPDB is False" is equivalent to "'do docking' is False". + # From now on, "self.targetPDB == 'False'" is equivalent to "'do docking' is False". # copy lightdock scripts copytree('lib/lightdock', self.workDir + '/ld_scripts') # if destination dir does not already exist, create one then copy the whole source dir @@ -294,7 +294,7 @@ def run(self): # if using implicit solvent, the .top and .crd files have the same name as .pdb. For ex: relaxed_amb_processed.pdb/top/crd np.save('opendnaOutput', outputDict) # save outputs - if (self.actionDict['do docking'] is True) and (self.targetPDB is not False): # find docking configuration for the complexed structure + if (self.actionDict['do docking'] is True) and (self.targetPDB != 'False'): # find docking configuration for the complexed structure # coarse dock: no smoothing; # smooth dock: smooth + dock; # full dock: smooth + dock + equil structure; diff --git a/utils.py b/utils.py index 20c25e4..7387749 100644 --- a/utils.py +++ b/utils.py @@ -27,15 +27,26 @@ def get_input(): get the command line in put for the run num. defaulting to a new run (0) :return: """ + # Two examples of commands: + # python main.py --run_num=1 --mode='free aptamer' --aptamerSeq='TAATGTTAATTG' --ligand='False' --ligandType='' --ligandSeq='' + # python main.py --run_num=2 --mode='full dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' parser = argparse.ArgumentParser() parser.add_argument('--run_num', type=int, default=0) parser.add_argument('--mode', type=str, default='simulation_mode') + parser.add_argument('--aptamerSeq', type=str, default='NOSEQUENCE') + parser.add_argument('--ligand', type=str, default='False') + parser.add_argument('--ligandType', type=str, default='') + parser.add_argument('--ligandSeq', type=str, default='') cmd_line_input = parser.parse_args() run_num = cmd_line_input.run_num mode = cmd_line_input.mode + aptamerSeq = cmd_line_input.aptamerSeq + ligand = cmd_line_input.ligand + ligandType = cmd_line_input.ligandType + ligandSeq = cmd_line_input.ligandSeq - return [run_num, mode] + return [run_num, mode, aptamerSeq, ligand, ligandType, ligandSeq] def recenterDCD(topology, trajectory): From e50be3a458b83baa36e5afd5575f2236b764064d Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 11:41:13 -0500 Subject: [PATCH 073/126] Update automate_tests.sh --- automate_tests.sh | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/automate_tests.sh b/automate_tests.sh index 38e4a9f..49ea9ce 100644 --- a/automate_tests.sh +++ b/automate_tests.sh @@ -6,41 +6,41 @@ printf "Starting the automated testing...\n" printf "=====================================================================================================================================================================" printf "\nTesting mode #1: '2d structure'\n" -python main.py --run_num=1 --mode='2d structure' > run1.out +python main.py --run_num=1 --mode='2d structure' --aptamerSeq='TAATGTTAATTG' --ligand='False' --ligandType='' --ligandSeq='' > run1.out printf "\nEnd of test #1, should see info of 2d structure in \"record.txt\" of working dir \"run1\"\n" printf "=====================================================================================================================================================================" printf "\nTesting mode #2: '3d coarse'\n" -python main.py --run_num=2 --mode='3d coarse' > run2.out +python main.py --run_num=2 --mode='3d coarse' --aptamerSeq='TAATGTTAATTG' --ligand='False' --ligandType='' --ligandSeq='' > run2.out printf "\nEnd of test #2, should see info of 2d structure + MMB folded structure in \"run2\"\n" printf "=====================================================================================================================================================================" printf "\nTesting mode #3: '3d smooth'\n" -python main.py --run_num=3 --mode='3d smooth' > run3.out +python main.py --run_num=3 --mode='3d smooth' --aptamerSeq='TAATGTTAATTG' --ligand='False' --ligandType='' --ligandSeq='' > run3.out printf "\nEnd of test #3, should see info of 2d structure + MMB folded structure + short MD relaxation in \"run3\"\n" printf "=====================================================================================================================================================================" printf "\nTesting mode #4: 'coarse dock'\n" -python main.py --run_num=4 --mode='coarse dock' > run4.out +python main.py --run_num=4 --mode='coarse dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' > run4.out printf "\nEnd of test #4, should see info of 2d structure + MMB folded structure + docking by provided target ligand in \"run4\"\n" printf "=====================================================================================================================================================================" printf "\nTesting mode #5: 'smooth dock'\n" -python main.py --run_num=5 --mode='smooth dock' > run5.out +python main.py --run_num=5 --mode='smooth dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' > run5.out printf "\nEnd of test #5, should see info of 2d structure + MMB folded structure + short MD relaxation + docked by provided target ligand in \"run5\"\n" printf "=====================================================================================================================================================================" printf "\nTesting mode #6: 'free aptamer'\n" -python main.py --run_num=6 --mode='free aptamer' > run6.out +python main.py --run_num=6 --mode='free aptamer' --aptamerSeq='TAATGTTAATTG' --ligand='False' --ligandType='' --ligandSeq='' > run6.out printf "\nEnd of test #6, should see info of 2d structure + MMB folded structure + long MD sampling in \"run6\"\n" printf "=====================================================================================================================================================================" printf "\nTesting mode #7: 'full dock'\n" -python main.py --run_num=7 --mode='full dock' > run7.out +python main.py --run_num=7 --mode='full dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' > run7.out printf "\nEnd of test #7, should see info of 2d structure + MMB folded structure + long MD sampling + docked by provided target ligand in \"run7\"\n" printf "=====================================================================================================================================================================" printf "\nTesting mode #8: 'full binding'\n" -python main.py --run_num=8 --mode='full binding' > run8.out +python main.py --run_num=8 --mode='full binding' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' > run8.out printf "\nEnd of test #8, should see info of 2d structure + MMB folded structure + long MD sampling + docked by provided target ligand + long MD sampling in \"run8\"\n" printf "=====================================================================================================================================================================\n" From 8a3b20c93d513732f9ecca3a7058b502877d034c Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 11:43:20 -0500 Subject: [PATCH 074/126] Update README.MD --- README.MD | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/README.MD b/README.MD index 6e6c016..782c7a5 100644 --- a/README.MD +++ b/README.MD @@ -79,11 +79,12 @@ This code implements several distinct analysis modes so users may customize the ### Quickstart * Set 'params' in [``main.py``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/main.py), as indicated in "Installation". -* Run the bash script ``automate_tests.sh`` to test all 8 modes automatically. +* Run the bash script [``automate_tests.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/automate_tests.sh) to test all 8 modes automatically. * Alternatively, a single run can be carried out by run_num, mode, aptamer sequence, and ligand's structural file. For example, ``` -python main.py --run_num=1 --mode='free aptamer' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' - +python main.py --run_num=1 --mode='free aptamer' --aptamerSeq='TAATGTTAATTG' --ligand='False' --ligandType='' --ligandSeq='' +python main.py --run_num=2 --mode='full dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' + #--ligand='False' # if no ligand. --ligandType and --ligandSeq will be ignored. #--ligandType='peptide' # or 'DNA' or 'RNA' or 'other'. Assuming 'other' ligand can be described by Amber14 force field. #--ligandSeq='' # if no sequence. For instance, when ligandType is 'other' From 0d1abb6c3e850d8b30c6c060f78ec6eb7b93b3af Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 11:48:01 -0500 Subject: [PATCH 075/126] Update and rename EXAMPLE_SUB.sh to Local_install_script.sh --- EXAMPLE_SUB.sh => Local_install_script.sh | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) rename EXAMPLE_SUB.sh => Local_install_script.sh (81%) diff --git a/EXAMPLE_SUB.sh b/Local_install_script.sh similarity index 81% rename from EXAMPLE_SUB.sh rename to Local_install_script.sh index d37f234..f97a299 100644 --- a/EXAMPLE_SUB.sh +++ b/Local_install_script.sh @@ -1,10 +1,10 @@ #!/bin/bash -# For local run +# Installation for a local run -# Create a conda environment ``myenv`` with python 3.7.11 -conda create -n myenv python=3.7.11 +# Create a conda environment ``myDNAEnv`` with python 3.7.11 +conda create -n myDNAEnv python=3.7.11 # Activate the conda envs (using miniconda3 as an example) -source activate ~/miniconda3/envs/myenv +source activate ~/miniconda3/envs/myDNAEnv # Make sure to install all the required packages and their dependence pip install --upgrade pip @@ -32,6 +32,4 @@ pip install # PeptideBuilder: # https://pypi.org/project/PeptideBuilder/1.1.0/ # https://www.wheelodex.org/projects/peptidebuilder/ pip install PeptideBuilder -# date -u -# python ./main.py -# date -u +# MMB: see the README on the main branch. From f7be30fd52f09d84d6fcc7cfc90f794cf500bdd8 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 11:49:13 -0500 Subject: [PATCH 076/126] Update README.MD --- README.MD | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.MD b/README.MD index 782c7a5..0bfddd7 100644 --- a/README.MD +++ b/README.MD @@ -15,7 +15,7 @@ git clone git@github.com:InfluenceFunctional/OpenDNA.git WHAT_YOU_WANT_IT_TO_BE_ ``` * Set up a Python environment with the following packages * Note to Simine Group Members running on Compute Canada clusters: skip this section and go directly to paths. Your virtual environment is automatically setup via the instructions in [``EXAMPLE_SUB_cluster.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/TL-cluster-code/EXAMPLE_SUB_cluster.sh) in the [``TL-cluster-code``](https://github.com/InfluenceFunctional/OpenDNA/tree/TL-cluster-code) branch. Modify this bash script accordingly for other types of computing clusters. - * For local runs, follow the [``EXAMPLE_SUB.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/EXAMPLE_SUB.sh) in the [``main``](https://github.com/InfluenceFunctional/OpenDNA) branch to install required packages and their dependences. + * For local runs, follow the [``local_install_script.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/local_install_script.sh) in the [``main``](https://github.com/InfluenceFunctional/OpenDNA) branch to install required packages and their dependences. * In particular, as to the ``MacroMoleculeBuilder (MMB)`` module: * Download appropriate version for your system from [SimTK](https://simtk.org/projects/rnatoolbox): old and new versions have been tested and seem to work. * As shown in the [``requirements.txt``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/requirements.txt), the required dependences are as follows. Use ``pip install -r requirements.txt`` to install them all in once: From 9b35329c8844a7e238701c76fabe196c7c50eac3 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 11:49:26 -0500 Subject: [PATCH 077/126] Rename Local_install_script.sh to local_install_script.sh --- Local_install_script.sh => local_install_script.sh | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename Local_install_script.sh => local_install_script.sh (100%) diff --git a/Local_install_script.sh b/local_install_script.sh similarity index 100% rename from Local_install_script.sh rename to local_install_script.sh From c0aa2ad6a5a282212a051c76607121f85266edd1 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 11:54:26 -0500 Subject: [PATCH 078/126] Update README.MD --- README.MD | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/README.MD b/README.MD index 0bfddd7..f5925b9 100644 --- a/README.MD +++ b/README.MD @@ -15,10 +15,11 @@ git clone git@github.com:InfluenceFunctional/OpenDNA.git WHAT_YOU_WANT_IT_TO_BE_ ``` * Set up a Python environment with the following packages * Note to Simine Group Members running on Compute Canada clusters: skip this section and go directly to paths. Your virtual environment is automatically setup via the instructions in [``EXAMPLE_SUB_cluster.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/TL-cluster-code/EXAMPLE_SUB_cluster.sh) in the [``TL-cluster-code``](https://github.com/InfluenceFunctional/OpenDNA/tree/TL-cluster-code) branch. Modify this bash script accordingly for other types of computing clusters. + * If running on a cluster, customize your submission shell script (example: [``EXAMPLE_SUB_cluster.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/TL-cluster-code/EXAMPLE_SUB_cluster.sh)). * For local runs, follow the [``local_install_script.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/local_install_script.sh) in the [``main``](https://github.com/InfluenceFunctional/OpenDNA) branch to install required packages and their dependences. * In particular, as to the ``MacroMoleculeBuilder (MMB)`` module: * Download appropriate version for your system from [SimTK](https://simtk.org/projects/rnatoolbox): old and new versions have been tested and seem to work. - * As shown in the [``requirements.txt``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/requirements.txt), the required dependences are as follows. Use ``pip install -r requirements.txt`` to install them all in once: + * As shown in the [``requirements.txt``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/requirements.txt), the required dependences are as follows. Use ``pip install -r requirements.txt`` to install them all in once, which is included in [``local_install_script.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/local_install_script.sh). ``` biopython==1.78 certifi==2020.12.5 @@ -48,13 +49,12 @@ mdtraj==1.9.5 ``` * Create a working directory where runs will take place on your system. * Each new run will create a serially-numbered directory in this folder containing all the relevant outputs. -* If running on a cluster, customize your submission shell script (example: [``EXAMPLE_SUB_cluster.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/TL-cluster-code/EXAMPLE_SUB_cluster.sh)). * Specify the file paths in [``main.py``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/main.py): * Note that there is a toggle for running on a ``local`` machine vs. a computing ``cluster``. * ``params['workdir']``: set to the working directory you created in the previous step. * ``params['mmb dir']``: set to the MMB directory for its library files. Usually a name like ``.../Installer.#_##.Linux(or OSX)/lib``, depending on the software version. * ``params['mmb']``: set to the MMB executable on your system. Usually a name like ``.../Installer.#_##.Linux(or OSX)/bin/MMB``, depending on the software version. -* Not necessary to change the following paths, especially doing a test run: +* Not necessary to change the following paths, especially during a test run: * ``params['mmb params']``: path to the MMB parameter file in [``lib/mmb/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/mmb) of this repository. Modifying this file is highly not recommended. **Be sure to downlaod the entire ``lib/`` together with code.** * ``params['mmb normal template']``, ``params['mmb quick template']`` and ``params['mmb long template']``: paths to 3 template protocols of running MMB (``normal``, ``quick``, and ``long`` modes) in [``lib/mmb/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/mmb) of this repository. They do not need to be changed unless to create your own MMB folding protocol. * ``params['ld setup path']``, ``params['ld run path']``, etc: paths to various [``LightDock``](https://lightdock.org/) Python scripts, providing they are in a working directory. No need to change these paths. The paths are used to automatically copy the scripts to ``ld_scripts/`` within a working directory from [``lib/lightdock/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/lightdock). @@ -62,7 +62,7 @@ mdtraj==1.9.5 ## Modes -OpenDNA takes in a DNA aptamer sequence in FASTA format, and optionally a short peptide or other small molecule, and returns details of the aptamer structure and binding behaviour. +E2EDNA 2.0 takes in a DNA aptamer sequence in FASTA format, and optionally a short peptide or other small molecule, and returns details of the aptamer structure and binding behaviour. This code implements several distinct analysis modes so users may customize the level of computational cost and accuracy. * `2d structure` → returns NUPACK or seqfold analysis of aptamer secondary structure. Very fast, O(<1s). If using NUPACK, includes probability of observing a certain fold and of suboptimal folds within kT of the minimum. From bb6501efb87ff7c9dc09a213fe220e6aa7e8c2d0 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 11:57:29 -0500 Subject: [PATCH 079/126] Add files via upload --- YQTQ.pdb | 105 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 105 insertions(+) create mode 100644 YQTQ.pdb diff --git a/YQTQ.pdb b/YQTQ.pdb new file mode 100644 index 0000000..cf39808 --- /dev/null +++ b/YQTQ.pdb @@ -0,0 +1,105 @@ +ATOM 1 N TYR A 1 -0.522 1.364 0.000 1.00 0.00 N +ATOM 2 CA TYR A 1 0.000 0.000 0.000 1.00 0.00 C +ATOM 3 C TYR A 1 1.520 0.000 0.000 1.00 0.00 C +ATOM 4 O TYR A 1 2.144 0.530 -0.918 1.00 0.00 O +ATOM 5 CB TYR A 1 -0.507 -0.772 -1.207 1.00 0.00 C +ATOM 6 CG TYR A 1 -2.003 -0.976 -1.215 1.00 0.00 C +ATOM 7 CD1 TYR A 1 -2.844 -0.084 -1.870 1.00 0.00 C +ATOM 8 CE1 TYR A 1 -4.218 -0.292 -1.864 1.00 0.00 C +ATOM 9 CD2 TYR A 1 -2.577 -2.063 -0.566 1.00 0.00 C +ATOM 10 CE2 TYR A 1 -3.957 -2.235 -0.584 1.00 0.00 C +ATOM 11 CZ TYR A 1 -4.752 -1.392 -1.203 1.00 0.00 C +ATOM 12 OH TYR A 1 -6.127 -1.595 -1.200 1.00 0.00 O +ATOM 13 N GLN A 2 2.116 -0.594 1.030 1.00 0.00 N +ATOM 14 CA GLN A 2 3.571 -0.655 1.134 1.00 0.00 C +ATOM 15 C GLN A 2 4.058 -2.094 1.171 1.00 0.00 C +ATOM 16 O GLN A 2 3.692 -2.855 2.066 1.00 0.00 O +ATOM 17 CB GLN A 2 4.056 0.077 2.375 1.00 0.00 C +ATOM 18 CG GLN A 2 3.687 1.551 2.400 1.00 0.00 C +ATOM 19 CD GLN A 2 4.445 2.366 1.366 1.00 0.00 C +ATOM 20 OE1 GLN A 2 5.680 2.288 1.275 1.00 0.00 O +ATOM 21 NE2 GLN A 2 3.717 3.154 0.580 1.00 0.00 N +ATOM 22 N THR A 3 4.884 -2.470 0.199 1.00 0.00 N +ATOM 23 CA THR A 3 5.414 -3.829 0.134 1.00 0.00 C +ATOM 24 C THR A 3 6.932 -3.817 0.206 1.00 0.00 C +ATOM 25 O THR A 3 7.593 -3.224 -0.644 1.00 0.00 O +ATOM 26 CB THR A 3 4.972 -4.534 -1.138 1.00 0.00 C +ATOM 27 OG1 THR A 3 5.447 -3.802 -2.271 1.00 0.00 O +ATOM 28 CG2 THR A 3 3.447 -4.633 -1.212 1.00 0.00 C +ATOM 29 N GLN A 4 7.486 -4.474 1.222 1.00 0.00 N +ATOM 30 CA GLN A 4 8.935 -4.530 1.392 1.00 0.00 C +ATOM 31 C GLN A 4 9.434 -5.965 1.358 1.00 0.00 C +ATOM 32 O GLN A 4 9.034 -6.786 2.182 1.00 0.00 O +ATOM 33 CB GLN A 4 9.353 -3.878 2.700 1.00 0.00 C +ATOM 34 CG GLN A 4 8.967 -2.412 2.804 1.00 0.00 C +ATOM 35 CD GLN A 4 9.765 -1.524 1.862 1.00 0.00 C +ATOM 36 OE1 GLN A 4 11.002 -1.587 1.825 1.00 0.00 O +ATOM 37 NE2 GLN A 4 9.065 -0.692 1.095 1.00 0.00 N +ATOM 38 N THR A 5 10.309 -6.270 0.403 1.00 0.00 N +ATOM 39 CA THR A 5 10.856 -7.617 0.275 1.00 0.00 C +ATOM 40 C THR A 5 12.369 -7.599 0.421 1.00 0.00 C +ATOM 41 O THR A 5 13.062 -6.946 -0.357 1.00 0.00 O +ATOM 42 CB THR A 5 10.482 -8.241 -1.060 1.00 0.00 C +ATOM 43 OG1 THR A 5 11.002 -7.432 -2.118 1.00 0.00 O +ATOM 44 CG2 THR A 5 8.963 -8.346 -1.213 1.00 0.00 C +ATOM 45 N ASN A 6 12.881 -8.317 1.416 1.00 0.00 N +ATOM 46 CA ASN A 6 14.321 -8.373 1.651 1.00 0.00 C +ATOM 47 C ASN A 6 14.847 -9.796 1.549 1.00 0.00 C +ATOM 48 O ASN A 6 14.422 -10.673 2.299 1.00 0.00 O +ATOM 49 CB ASN A 6 14.674 -7.798 3.013 1.00 0.00 C +ATOM 50 CG ASN A 6 14.377 -6.311 3.114 1.00 0.00 C +ATOM 51 OD1 ASN A 6 14.898 -5.509 2.340 1.00 0.00 O +ATOM 52 ND2 ASN A 6 13.535 -5.938 4.074 1.00 0.00 N +ATOM 53 N SER A 7 15.771 -10.025 0.621 1.00 0.00 N +ATOM 54 CA SER A 7 16.347 -11.353 0.433 1.00 0.00 C +ATOM 55 C SER A 7 17.852 -11.338 0.650 1.00 0.00 C +ATOM 56 O SER A 7 18.572 -10.629 -0.052 1.00 0.00 O +ATOM 57 CB SER A 7 16.041 -11.879 -0.960 1.00 0.00 C +ATOM 58 OG SER A 7 14.645 -12.042 -1.139 1.00 0.00 O +ATOM 59 N PRO A 8 18.323 -12.117 1.619 1.00 0.00 N +ATOM 60 CA PRO A 8 19.751 -12.181 1.916 1.00 0.00 C +ATOM 61 C PRO A 8 20.322 -13.581 1.755 1.00 0.00 C +ATOM 62 O PRO A 8 19.887 -14.515 2.427 1.00 0.00 O +ATOM 63 CB PRO A 8 19.843 -11.761 3.374 1.00 0.00 C +ATOM 64 CG PRO A 8 18.546 -12.196 3.963 1.00 0.00 C +ATOM 65 CD PRO A 8 17.538 -12.004 2.869 1.00 0.00 C +ATOM 66 N ARG A 9 21.297 -13.728 0.862 1.00 0.00 N +ATOM 67 CA ARG A 9 21.920 -15.026 0.624 1.00 0.00 C +ATOM 68 C ARG A 9 23.410 -14.978 0.919 1.00 0.00 C +ATOM 69 O ARG A 9 24.145 -14.207 0.302 1.00 0.00 O +ATOM 70 CB ARG A 9 21.702 -15.477 -0.811 1.00 0.00 C +ATOM 71 CG ARG A 9 20.246 -15.746 -1.156 1.00 0.00 C +ATOM 72 CD ARG A 9 20.083 -16.211 -2.594 1.00 0.00 C +ATOM 73 NE ARG A 9 18.682 -16.453 -2.927 1.00 0.00 N +ATOM 74 CZ ARG A 9 18.247 -16.890 -4.105 1.00 0.00 C +ATOM 75 NH1 ARG A 9 19.102 -17.144 -5.092 1.00 0.00 N +ATOM 76 NH2 ARG A 9 16.944 -17.075 -4.297 1.00 0.00 N +ATOM 77 N ARG A 10 23.858 -15.800 1.863 1.00 0.00 N +ATOM 78 CA ARG A 10 25.271 -15.839 2.230 1.00 0.00 C +ATOM 79 C ARG A 10 25.855 -17.223 1.999 1.00 0.00 C +ATOM 80 O ARG A 10 25.396 -18.201 2.587 1.00 0.00 O +ATOM 81 CB ARG A 10 25.465 -15.442 3.684 1.00 0.00 C +ATOM 82 CG ARG A 10 25.090 -14.000 3.983 1.00 0.00 C +ATOM 83 CD ARG A 10 25.320 -13.647 5.443 1.00 0.00 C +ATOM 84 NE ARG A 10 24.944 -12.266 5.731 1.00 0.00 N +ATOM 85 CZ ARG A 10 25.061 -11.679 6.919 1.00 0.00 C +ATOM 86 NH1 ARG A 10 25.549 -12.348 7.960 1.00 0.00 N +ATOM 87 NH2 ARG A 10 24.686 -10.412 7.066 1.00 0.00 N +ATOM 88 N ALA A 11 26.870 -17.307 1.143 1.00 0.00 N +ATOM 89 CA ALA A 11 27.509 -18.585 0.845 1.00 0.00 C +ATOM 90 C ALA A 11 28.985 -18.556 1.208 1.00 0.00 C +ATOM 91 O ALA A 11 29.743 -17.746 0.678 1.00 0.00 O +ATOM 92 CB ALA A 11 27.355 -18.935 -0.626 1.00 0.00 C +ATOM 93 N ARG A 12 29.394 -19.441 2.112 1.00 0.00 N +ATOM 94 CA ARG A 12 30.789 -19.505 2.537 1.00 0.00 C +ATOM 95 C ARG A 12 31.388 -20.870 2.238 1.00 0.00 C +ATOM 96 O ARG A 12 32.558 -21.115 2.525 1.00 0.00 O +ATOM 97 CB ARG A 12 30.918 -19.208 4.022 1.00 0.00 C +ATOM 98 CG ARG A 12 30.526 -17.789 4.401 1.00 0.00 C +ATOM 99 CD ARG A 12 30.691 -17.538 5.891 1.00 0.00 C +ATOM 100 NE ARG A 12 30.298 -16.180 6.255 1.00 0.00 N +ATOM 101 CZ ARG A 12 30.361 -15.675 7.484 1.00 0.00 C +ATOM 102 NH1 ARG A 12 30.806 -16.413 8.498 1.00 0.00 N +ATOM 103 NH2 ARG A 12 29.975 -14.421 7.701 1.00 0.00 N +TER 104 ARG A 12 +END From 2f0fadc9f7961efa14c6e4d8ba179ef9c140090d Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 12:21:24 -0500 Subject: [PATCH 080/126] Update opendna.py --- opendna.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/opendna.py b/opendna.py index edbeae0..095df26 100644 --- a/opendna.py +++ b/opendna.py @@ -67,7 +67,7 @@ def getActionDict(self): :return: none """ if self.params['mode'] == '2d structure': - self.actionDict['make workdir'] = False + self.actionDict['make workdir'] = True self.actionDict['do 2d analysis'] = True self.actionDict['do MMB'] = False self.actionDict['do smoothing'] = False From 5b9d48e12877d19f48a2bb57b5bd1be743eeb762 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 12:27:39 -0500 Subject: [PATCH 081/126] Update automate_tests.sh --- automate_tests.sh | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/automate_tests.sh b/automate_tests.sh index 49ea9ce..e41ccab 100644 --- a/automate_tests.sh +++ b/automate_tests.sh @@ -3,44 +3,44 @@ # in short, it is ready to run and test different modes printf "Starting the automated testing...\n" -printf "=====================================================================================================================================================================" +printf "====================================" printf "\nTesting mode #1: '2d structure'\n" python main.py --run_num=1 --mode='2d structure' --aptamerSeq='TAATGTTAATTG' --ligand='False' --ligandType='' --ligandSeq='' > run1.out printf "\nEnd of test #1, should see info of 2d structure in \"record.txt\" of working dir \"run1\"\n" -printf "=====================================================================================================================================================================" +printf "====================================" printf "\nTesting mode #2: '3d coarse'\n" python main.py --run_num=2 --mode='3d coarse' --aptamerSeq='TAATGTTAATTG' --ligand='False' --ligandType='' --ligandSeq='' > run2.out printf "\nEnd of test #2, should see info of 2d structure + MMB folded structure in \"run2\"\n" -printf "=====================================================================================================================================================================" +printf "====================================" printf "\nTesting mode #3: '3d smooth'\n" python main.py --run_num=3 --mode='3d smooth' --aptamerSeq='TAATGTTAATTG' --ligand='False' --ligandType='' --ligandSeq='' > run3.out printf "\nEnd of test #3, should see info of 2d structure + MMB folded structure + short MD relaxation in \"run3\"\n" -printf "=====================================================================================================================================================================" +printf "====================================" printf "\nTesting mode #4: 'coarse dock'\n" -python main.py --run_num=4 --mode='coarse dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' > run4.out +python main.py --run_num=4 --mode='coarse dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQTQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' > run4.out printf "\nEnd of test #4, should see info of 2d structure + MMB folded structure + docking by provided target ligand in \"run4\"\n" -printf "=====================================================================================================================================================================" +printf "====================================" printf "\nTesting mode #5: 'smooth dock'\n" -python main.py --run_num=5 --mode='smooth dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' > run5.out +python main.py --run_num=5 --mode='smooth dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQTQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' > run5.out printf "\nEnd of test #5, should see info of 2d structure + MMB folded structure + short MD relaxation + docked by provided target ligand in \"run5\"\n" -printf "=====================================================================================================================================================================" +printf "====================================" printf "\nTesting mode #6: 'free aptamer'\n" python main.py --run_num=6 --mode='free aptamer' --aptamerSeq='TAATGTTAATTG' --ligand='False' --ligandType='' --ligandSeq='' > run6.out printf "\nEnd of test #6, should see info of 2d structure + MMB folded structure + long MD sampling in \"run6\"\n" -printf "=====================================================================================================================================================================" +printf "====================================" printf "\nTesting mode #7: 'full dock'\n" -python main.py --run_num=7 --mode='full dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' > run7.out +python main.py --run_num=7 --mode='full dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQTQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' > run7.out printf "\nEnd of test #7, should see info of 2d structure + MMB folded structure + long MD sampling + docked by provided target ligand in \"run7\"\n" -printf "=====================================================================================================================================================================" +printf "====================================" printf "\nTesting mode #8: 'full binding'\n" -python main.py --run_num=8 --mode='full binding' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' > run8.out +python main.py --run_num=8 --mode='full binding' --aptamerSeq='TAATGTTAATTG' --ligand='YQTQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' > run8.out printf "\nEnd of test #8, should see info of 2d structure + MMB folded structure + long MD sampling + docked by provided target ligand + long MD sampling in \"run8\"\n" -printf "=====================================================================================================================================================================\n" +printf "====================================\n" From 23e1b7cebc702bca57ffa297abc68330ee1ff6df Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 12:28:47 -0500 Subject: [PATCH 082/126] Update main.py --- main.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/main.py b/main.py index 5d6c5a8..9c963ed 100644 --- a/main.py +++ b/main.py @@ -31,7 +31,7 @@ # params['target ligand type'] = 'peptide' # 'peptide' or 'DNA' or 'RNA' or 'other'; This is ignored if no target. # params['target sequence'] = 'YQTQTNSPRRAR' # empty string, unless target ligand has sequence. params['example target pdb'] = 'lib/peptide/peptide.pdb' # an example of target ligand: a peptide, used when no given target but want to do docking -params['example peptide sequence'] = 'YQTQTNSPRRAR' # YQYQ.pdb +params['example peptide sequence'] = 'YQTQTNSPRRAR' # YQTQ.pdb ''' params['mode'] can be: '2d structure': ssString, pair list and probability '3d coarse': MMB output, stressed structure, no solvent From 9f2245eddde9db454762109f6fa09870f6c55528 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 12:29:43 -0500 Subject: [PATCH 083/126] Update README.MD --- README.MD | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.MD b/README.MD index f5925b9..e55943b 100644 --- a/README.MD +++ b/README.MD @@ -83,7 +83,7 @@ This code implements several distinct analysis modes so users may customize the * Alternatively, a single run can be carried out by run_num, mode, aptamer sequence, and ligand's structural file. For example, ``` python main.py --run_num=1 --mode='free aptamer' --aptamerSeq='TAATGTTAATTG' --ligand='False' --ligandType='' --ligandSeq='' -python main.py --run_num=2 --mode='full dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' +python main.py --run_num=2 --mode='full dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQTQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' #--ligand='False' # if no ligand. --ligandType and --ligandSeq will be ignored. #--ligandType='peptide' # or 'DNA' or 'RNA' or 'other'. Assuming 'other' ligand can be described by Amber14 force field. From 2a58f3dfd77ae3588b4ed53dfe0a384ef3337320 Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 12:30:13 -0500 Subject: [PATCH 084/126] Update utils.py --- utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/utils.py b/utils.py index 7387749..bf54099 100644 --- a/utils.py +++ b/utils.py @@ -29,7 +29,7 @@ def get_input(): """ # Two examples of commands: # python main.py --run_num=1 --mode='free aptamer' --aptamerSeq='TAATGTTAATTG' --ligand='False' --ligandType='' --ligandSeq='' - # python main.py --run_num=2 --mode='full dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQYQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' + # python main.py --run_num=2 --mode='full dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQTQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' parser = argparse.ArgumentParser() parser.add_argument('--run_num', type=int, default=0) parser.add_argument('--mode', type=str, default='simulation_mode') From 061944559dffc851f0b8ee485ecd7adafc33b9ca Mon Sep 17 00:00:00 2001 From: Tao Liu Date: Thu, 20 Jan 2022 13:22:03 -0500 Subject: [PATCH 085/126] Bug fix opendna.py skip smooth in coarse dock and smooth dock --- opendna.py | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/opendna.py b/opendna.py index 095df26..e316759 100644 --- a/opendna.py +++ b/opendna.py @@ -92,6 +92,7 @@ def getActionDict(self): self.actionDict['get equil repStructure'] = False self.actionDict['do docking'] = False self.actionDict['do binding'] = False + self.params['skip smoothing'] = False elif self.params['mode'] == 'coarse dock': # directly dock the structure generated in MMB. Is it useful by any chance? self.actionDict['make workdir'] = True @@ -110,6 +111,7 @@ def getActionDict(self): self.actionDict['get equil repStructure'] = False self.actionDict['do docking'] = True self.actionDict['do binding'] = False + self.params['skip smoothing'] = False elif self.params['mode'] == 'free aptamer': self.actionDict['make workdir'] = True @@ -274,11 +276,12 @@ def run(self): # situation here: no MMB + not to resume a MD of either free aptamer or aptamer-ligand complex: ie, (self.params['pick up from freeAptamerChk'] is False) and (self.params['pick up from complexChk'] is False) # meaning of the condition: just skip MMb and preceed to next step: MD smoothing or MD sampling or dock (if "coarse dock") self.pdbDict['folded aptamer {}'.format(self.i)] = self.params['folded initial structure'] - self.pdbDict['representative aptamer {}'.format(self.i)] = self.params['folded initial structure'] # for "coarse dock" mode. + self.pdbDict['representative aptamer {}'.format(self.i)] = self.params['folded initial structure'] # for "coarse dock" mode. if self.params['skip smoothing'] is True: self.actionDict['do smoothing'] = False - printRecord('\nNo relaxation (smoothing) of the folded aptamer.') + if self.params['mode'] != '2d structure': + printRecord('\nNo relaxation (smoothing) of the folded aptamer.') self.pdbDict['relaxed aptamer {}'.format(self.i)] = 'foldedAptamer_0.pdb' elif self.actionDict['do smoothing']: # just to double check if self.params['skip MMB'] is False: @@ -396,6 +399,9 @@ def foldSequence(self, aptamerSeq, pairList): self.pdbDict['mmb folded aptamer {}'.format(self.i)] = mmb.foldedAptamerSeq # mmb.foldedAptamerSeq = foldedAptamer_{}.pdb: defined in the mmb.run() os.system('mv commands.run* ' + mmb.fileDump) # mmb.fileDump is a directory for intermediate files during running MMB printRecord("Folded the aptamer and generated the folded structure: {}".format(self.pdbDict['mmb folded aptamer {}'.format(self.i)])) + + # For "coarse dock" mode: + self.pdbDict['representative aptamer {}'.format(self.i)] = self.pdbDict['mmb folded aptamer {}'.format(self.i)] # ie, 'relaxedAptamer_{}.pdb'.format(self.i) def MDSmoothing(self, structure, relaxationTime=0.01, implicitSolvent=False): # default relaxation time is 0.01 ns """ From 91cc029950297cd00bc47caa7ff76b66ebed9370 Mon Sep 17 00:00:00 2001 From: lenasimine <60011554+lenasimine@users.noreply.github.com> Date: Thu, 20 Jan 2022 14:17:47 -0500 Subject: [PATCH 086/126] Update README.MD --- README.MD | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.MD b/README.MD index e55943b..ec49aee 100644 --- a/README.MD +++ b/README.MD @@ -1,6 +1,6 @@ # E2EDNA - OpenMM Implementation - E2EDNA 2.0! -### A fully-automated code for DNA aptamer 2D and 3D structure analysis, and binding analysis with small molecules and short peptides. +### An automated pipeline for simulation of DNA aptamers complexed with small molecules and short peptides. **Michael Kilgour, Tao Liu, Ilya S. Dementyev, Lena Simine** From 0418cbb2bbac55ae9a4a4b934a3025fe41b6a024 Mon Sep 17 00:00:00 2001 From: lenasimine <60011554+lenasimine@users.noreply.github.com> Date: Thu, 20 Jan 2022 14:35:18 -0500 Subject: [PATCH 087/126] Create old-readme --- old-readme | 154 +++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 154 insertions(+) create mode 100644 old-readme diff --git a/old-readme b/old-readme new file mode 100644 index 0000000..cb99541 --- /dev/null +++ b/old-readme @@ -0,0 +1,154 @@ +# E2EDNA - OpenMM Implementation - E2EDNA 2.0! + +### An automated pipeline for simulation of DNA aptamers complexed with small molecules and short peptides. + +**Michael Kilgour, Tao Liu, Ilya S. Dementyev, Lena Simine** + +_mjakilgour gmail com_ + +For original version of E2EDNA: J. Chem. Inf. Model. 2021, 61, 9, 4139–4144 (https://doi.org/10.1021/acs.jcim.1c00696) + +## Installation +* Get the repository +``` +git clone git@github.com:InfluenceFunctional/OpenDNA.git WHAT_YOU_WANT_IT_TO_BE_CALLED +``` +* Set up a Python environment with the following packages + * Note to Simine Group Members running on Compute Canada clusters: skip this section and go directly to paths. Your virtual environment is automatically setup via the instructions in [``EXAMPLE_SUB_cluster.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/TL-cluster-code/EXAMPLE_SUB_cluster.sh) in the [``TL-cluster-code``](https://github.com/InfluenceFunctional/OpenDNA/tree/TL-cluster-code) branch. Modify this bash script accordingly for other types of computing clusters. + * If running on a cluster, customize your submission shell script (example: [``EXAMPLE_SUB_cluster.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/TL-cluster-code/EXAMPLE_SUB_cluster.sh)). + * For local runs, follow the [``local_install_script.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/local_install_script.sh) in the [``main``](https://github.com/InfluenceFunctional/OpenDNA) branch to install required packages and their dependences. + * In particular, as to the ``MacroMoleculeBuilder (MMB)`` module: + * Download appropriate version for your system from [SimTK](https://simtk.org/projects/rnatoolbox): old and new versions have been tested and seem to work. + * As shown in the [``requirements.txt``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/requirements.txt), the required dependences are as follows. Use ``pip install -r requirements.txt`` to install them all in once, which is included in [``local_install_script.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/local_install_script.sh). +``` +biopython==1.78 +certifi==2020.12.5 +cycler==0.10.0 +decorator==4.4.2 +GridDataFormats==0.5.0 +gsd==1.9.3 +joblib==1.0.1 +kiwisolver==1.3.1 +matplotlib==3.3.2 +mmtf-python==1.1.2 +mock==4.0.3 +msgpack==0.6.2 +networkx==2.5 +pandas==1.1.3 +ParmEd==3.2.0 +Pillow==7.2.0 +pyparsing==2.4.7 +python-dateutil==2.8.1 +pytz==2021.1 +scipy==1.4.1 +six==1.15.0 +tqdm==4.59.0 +scikit_learn==0.24.2 +Cython==0.29.23 +mdtraj==1.9.5 +``` +* Create a working directory where runs will take place on your system. + * Each new run will create a serially-numbered directory in this folder containing all the relevant outputs. +* Specify the file paths in [``main.py``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/main.py): + * Note that there is a toggle for running on a ``local`` machine vs. a computing ``cluster``. + * ``params['workdir']``: set to the working directory you created in the previous step. + * ``params['mmb dir']``: set to the MMB directory for its library files. Usually a name like ``.../Installer.#_##.Linux(or OSX)/lib``, depending on the software version. + * ``params['mmb']``: set to the MMB executable on your system. Usually a name like ``.../Installer.#_##.Linux(or OSX)/bin/MMB``, depending on the software version. +* Not necessary to change the following paths, especially during a test run: + * ``params['mmb params']``: path to the MMB parameter file in [``lib/mmb/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/mmb) of this repository. Modifying this file is highly not recommended. **Be sure to downlaod the entire ``lib/`` together with code.** + * ``params['mmb normal template']``, ``params['mmb quick template']`` and ``params['mmb long template']``: paths to 3 template protocols of running MMB (``normal``, ``quick``, and ``long`` modes) in [``lib/mmb/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/mmb) of this repository. They do not need to be changed unless to create your own MMB folding protocol. + * ``params['ld setup path']``, ``params['ld run path']``, etc: paths to various [``LightDock``](https://lightdock.org/) Python scripts, providing they are in a working directory. No need to change these paths. The paths are used to automatically copy the scripts to ``ld_scripts/`` within a working directory from [``lib/lightdock/``](https://github.com/InfluenceFunctional/OpenDNA/tree/main/lib/lightdock). + * Alternatively, these scripts automatically come with an installation of ``pip install lightdock``. Depending on your installation, you may need to add ``python`` in the paths of these scripts, as shown in the paths for a ``cluster`` run. + + +## Modes +E2EDNA 2.0 takes in a DNA aptamer sequence in FASTA format, and optionally a short peptide or other small molecule, and returns details of the aptamer structure and binding behaviour. +This code implements several distinct analysis modes so users may customize the level of computational cost and accuracy. + +* `2d structure` → returns NUPACK or seqfold analysis of aptamer secondary structure. Very fast, O(<1s). If using NUPACK, includes probability of observing a certain fold and of suboptimal folds within kT of the minimum. +* `3d coarse` → returns MMB fold of the best secondary structure. Fast O(5-30 mins). Results in a strained 3D structure which obeys base pairing rules and certain stacking interactions. +* `3d smooth` → identical to '3d coarse', with a short MD relaxation in solvent. ~Less than double the cost of '3d coarse' depending on relaxation time. +* `coarse dock` → uses the 3D structure from '3d coarse' as the initial condition for a LightDock simulation, and returns best docking configurations and scores. Depending on docking parameters, adds O(5-30mins) to '3d coarse'. +* `smooth dock` → identical to 'coarse dock', instead using the relaxed structure from '3d smooth'. Similar cost. +* `free aptamer` → fold the aptamer in MMB and run extended MD sampling to identify a representative, equilibrated 2D and 3D structure. Slow O(hours). +* `full dock` → Return best docking configurations and scores from a LightDock run using the fully-equilibrated aptamer structure 'free aptamer'. Similar cost (LightDock is relatively cheap) +* `full binding` → Same steps as 'full docking', with follow-up extended MD simulation of the best binding configuration. Slowest O(hours). + + +## Running a job + +### Quickstart +* Set 'params' in [``main.py``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/main.py), as indicated in "Installation". +* Run the bash script [``automate_tests.sh``](https://github.com/InfluenceFunctional/OpenDNA/blob/main/automate_tests.sh) to test all 8 modes automatically. +* Alternatively, a single run can be carried out by run_num, mode, aptamer sequence, and ligand's structural file. For example, +``` +python main.py --run_num=1 --mode='free aptamer' --aptamerSeq='TAATGTTAATTG' --ligand='False' --ligandType='' --ligandSeq='' +python main.py --run_num=2 --mode='full dock' --aptamerSeq='TAATGTTAATTG' --ligand='YQTQ.pdb' --ligandType='peptide' --ligandSeq='YQTQTNSPRRAR' + +#--ligand='False' # if no ligand. --ligandType and --ligandSeq will be ignored. +#--ligandType='peptide' # or 'DNA' or 'RNA' or 'other'. Assuming 'other' ligand can be described by Amber14 force field. +#--ligandSeq='' # if no sequence. For instance, when ligandType is 'other' + +``` + +# __ work in progress__ + +### Physical Parameters + +Default force field is AMBER 14. Other AMBER fields and explicit water models are trivial to implement. Implicit water requires moving to building systems from AMBER prmtop files. CHARMM may also be easily implemented, but hasn't been tested. AMOEBA 2013 parameters do not include nucleic acids, and AMOEBABIO18 parameters are not implemented in OpenMM. +``` +* params['force field'] = 'AMBER' +* params['water model'] = 'tip3p' +``` + +Default parameters here - for guidance on adjustments start [here](http://docs.openmm.org/latest/userguide/application.html). + +``` +params['box offset'] = 1.0 # nanometers +params['barostat interval'] = 25 +params['friction'] = 1.0 # 1/picosecond +params['nonbonded method'] = PME +params['nonbonded cutoff'] = 1.0 # nanometers +params['ewald error tolerance'] = 5e-4 +params['constraints'] = HBonds +params['rigid water'] = True +params['constraint tolerance'] = 1e-6 +params['pressure'] = 1 +``` + +Increasing hydrogen mass e.g., to 4 AMU enables longer time-steps up to ~3-4 fs. See documentation for details. + +``` +params['hydrogen mass'] = 1.0 # in amu +``` + +Temperature, pH and ionic strength are taken into account for 2D folding in NUPACK, ion concentration in MD simulation, and protonation of molecules for MD (safest near 7-7.4). + +``` +params['temperature'] = 310 # Kelvin - used to predict secondary structure and for MD thermostatting +params['ionic strength'] = .163 # mmol - used to predict secondary structure and add ions to simulation box +params['pH'] = 7.4 # simulation will automatically protonate the peptide up to this pH +``` + +The peptide backbone constraint constant is the constant used to constrain backbone dihedrals. +A minimum of 10000, as it is currently set, is recommended for good constraints (deviations < 5° were always seen with this value). +For more info, please read README_CONSTRAINTS.md. + +``` +params['peptide backbone constraint constant'] = 10000 +``` +#### Implicit Solvent +``` +params['implicit solvent'] = True +if params['implicit solvent']: + params['implicit solvent model'] = OBC1 # only meaningful if implicit solvent is True + params['leap template'] = 'leap_template.in' + # TODO add more options to params: implicitSolventSaltConc, soluteDielectric, solventDielectric, implicitSolventKappa +``` + +#### Starting with a folded DNA aptamer structure (instead of just a FASTA sequence) +``` +params['skip MMB'] = True # it will skip '2d analysis' and 'do MMB' +if params['skip MMB'] is True: + params['folded initial structure'] = 'foldedSequence_0.pdb' # if wishing to skip MMB, must provide a folded structure +``` From a370532051a4cbec99c57d025defb94d5996be88 Mon Sep 17 00:00:00 2001 From: lenasimine <60011554+lenasimine@users.noreply.github.com> Date: Thu, 20 Jan 2022 14:36:41 -0500 Subject: [PATCH 088/126] Update README.MD --- README.MD | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/README.MD b/README.MD index ec49aee..2bb9867 100644 --- a/README.MD +++ b/README.MD @@ -1,4 +1,5 @@ -# E2EDNA - OpenMM Implementation - E2EDNA 2.0! +# Documentation +## E2EDNA 2.0 - OpenMM Implementation of E2EDNA ! ### An automated pipeline for simulation of DNA aptamers complexed with small molecules and short peptides. 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