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b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/README new file mode 100644 index 0000000000000000000000000000000000000000..30742b40a3df026bf3c7dcacb65cf9c212128ff5 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/README @@ -0,0 +1,3 @@ +Please see the programmer's guide (doc/programmerguide.html) for a discussion on how to add your own functionality to PDB2PQR. + +Additionally, the "template" file is a template for interfacing with PDB2PQR. diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/__init__.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..242c1dd723a41beea2c3b3624e560e51a60eafab --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/__init__.py @@ -0,0 +1,117 @@ +""" + Extentions for PDB2PQR Suite + + This module provides various utilities for the PDB2PQR suite to be + imported into other Python scripts. + + ---------------------------- + + PDB2PQR -- An automated pipeline for the setup, execution, and analysis of + Poisson-Boltzmann electrostatics calculations + + Copyright (c) 2002-2011, Jens Erik Nielsen, University College Dublin; + Nathan A. Baker, Battelle Memorial Institute, Developed at the Pacific + Northwest National Laboratory, operated by Battelle Memorial Institute, + Pacific Northwest Division for the U.S. Department Energy.; + Paul Czodrowski & Gerhard Klebe, University of Marburg. + + All rights reserved. + + Redistribution and use in source and binary forms, with or without modification, + are permitted provided that the following conditions are met: + + * Redistributions of source code must retain the above copyright notice, + this list of conditions and the following disclaimer. + * Redistributions in binary form must reproduce the above copyright notice, + this list of conditions and the following disclaimer in the documentation + and/or other materials provided with the distribution. + * Neither the names of University College Dublin, Battelle Memorial Institute, + Pacific Northwest National Laboratory, US Department of Energy, or University + of Marburg nor the names of its contributors may be used to endorse or promote + products derived from this software without specific prior written permission. + + THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND + ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED + WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. + IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, + INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, + BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, + DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF + LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE + OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED + OF THE POSSIBILITY OF SUCH DAMAGE. + + ---------------------------- +""" + +import pkgutil + +from optparse import OptionGroup, OptionConflictError, Option + +_extList = [name for _, name, _ in pkgutil.iter_modules(__path__)] + +extDict = {} + +for extName in _extList: + extDict[extName] = __import__(extName,globals(),locals(),[], -1) + +def setupExtensionsOptions(parser): + """ + Takes an instance of an OptionParser + and adds the options for all extensions + + If an extension adds it's own options, those + options are put in their own group. + """ + + if len(extDict) == 0: + return None + + firstGroup = OptionGroup(parser,"Extension options") + groups = [firstGroup] + + for extName, extModule in extDict.items(): + helpArg = {} + if hasattr(extModule, 'usage'): + helpArg['help'] = extModule.usage() + + extOption = Option('--' + extName, action='append_const', + const = extName, dest = 'active_extensions', **helpArg ) + + try: + if hasattr(extModule, 'addExtensionOptions'): + group = OptionGroup(parser, extName.capitalize() + " extension options") + group.add_option(extOption) + + extModule.addExtensionOptions(group) + + if len(group.option_list) == 1: + opt = group.option_list[0] + group.remove_option(opt.get_opt_string()) + firstGroup.add_option(opt) + else: + groups.append(group) + + else: + firstGroup.add_option(extOption) + + except OptionConflictError, value: + print 'Error adding command line options for extension ' + extName + ' ' + '(' + str(value) + ')' + + + for group in groups: + parser.add_option_group(group) + + return groups + +class extOutputHelper(object): + """ + Simple class that makes writing to both file and output simple. + """ + def __init__(self, routines, outfile): + self.routines = routines + self.outfile = outfile + + def write(self, s): + self.routines.write(s) + self.outfile.write(s) \ No newline at end of file diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/chi.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/chi.py new file mode 100644 index 0000000000000000000000000000000000000000..9703c39fda1f44d529b452376ee99dba4f0d1179 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/chi.py @@ -0,0 +1,70 @@ +""" + Chi extension + + Print the backbone chi angle for each residue in the structure. + Chi angle is determined by the coordinates of the N, CA, CB (if + available), and CG/OG/SG atoms (if available). + + Author: Todd Dolinsky +""" + +__date__ = "17 February 2006" +__author__ = "Todd Dolinsky" + +from src.utilities import getDihedral + +def usage(): + return 'Print the per-residue backbone chi angle to {output-path}.chi' + +def run_extension(routines, outroot, options): + """ + Print the list of psi angles + + Parameters + routines: A link to the routines object + outroot: The root of the output name + options: options object + """ + + outname = outroot + ".chi" + outfile = open(outname, "w") + + routines.write("\nPrinting chi angles for each residue...\n") + routines.write("Residue chi\n") + routines.write("----------------\n") + + # Initialize some variables + + protein = routines.protein + + for residue in protein.getResidues(): + if residue.hasAtom("N"): + ncoords = residue.getAtom("N").getCoords() + else: + continue + + if residue.hasAtom("CA"): + cacoords = residue.getAtom("CA").getCoords() + else: + continue + + if residue.hasAtom("CB"): + cbcoords = residue.getAtom("CB").getCoords() + else: + continue + + if residue.hasAtom("CG"): + gcoords = residue.getAtom("CG").getCoords() + elif residue.hasAtom("OG"): + gcoords = residue.getAtom("OG").getCoords() + elif residue.hasAtom("SG"): + gcoords = residue.getAtom("SG").getCoords() + else: + continue + + chi = getDihedral(ncoords, cacoords, cbcoords, gcoords) + routines.write("%s\t%.4f\n" % (residue, chi)) + outfile.write("%s\t%.4f\n" % (residue, chi)) + + routines.write("\n") + outfile.close() diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/contact.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/contact.py new file mode 100644 index 0000000000000000000000000000000000000000..f0fd3da3c1c2b524e04b26e73583f414a75a5c3d --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/contact.py @@ -0,0 +1,80 @@ +""" + Contact extension + + Find all hydrogen bonds as determined by the DISTANCE cutoff below. + Uses PDB2PQR to determine donors and acceptors, and displays + all available bonds to stdout in a WHATIF-like format. + + Author: Julie C. Mitchell +""" + +__date__ = "April 2007" +__author__ = "Julie C. Mitchell" + +from src.utilities import distance +from src.routines import Cells + +DIST_CUTOFF = 3.5 # max distance + +def usage(): + return 'Print a list of contacts to {output-path}.con\n' + +def run_extension(routines, outroot, options): + """ + Print a list of contacts. + + Parameters + routines: A link to the routines object + outroot: The root of the output name + options: options object + """ + outname = outroot + ".con" + outfile = open(outname, "w") + + # Initialize - set nearby cells, donors/acceptors + + cellsize = int(DIST_CUTOFF + 1.0 + 1.0) + protein = routines.protein + routines.setDonorsAndAcceptors() + routines.cells = Cells(cellsize) + routines.cells.assignCells(protein) + + for thisatom in protein.getAtoms(): + # Grab the list of thisatoms + if not thisatom.hdonor: + continue + thisatomhs = [] + for bond in thisatom.bonds: + if bond.isHydrogen(): + thisatomhs.append(bond) + if thisatomhs == []: + continue + + # For each thisatom, grab all thatatomeptors + + count = 0 + closeatoms = routines.cells.getNearCells(thisatom) + for thatatom in closeatoms: + if (thisatom.residue == thatatom.residue): + continue # comment this out to include interresidue contacts + if (thatatom.isHydrogen()): + continue + thisdist = distance(thisatom.getCoords(), thatatom.getCoords()) + if (thisdist <= DIST_CUTOFF): + count = count+1 + thisBstring='S' + thatBstring='S' + hscore= 0.0 + if (thisatom.hdonor & thatatom.hacceptor): + hscore = 1.0 + if (thisatom.hacceptor & thatatom.hdonor): + hscore = 1.0 + if (thisatom.isBackbone()): + thisBstring='B' + if (thatatom.isBackbone()): + thatBstring='B' + outfile.write("%4d %4d %-4s (%4d ) %s %-4s<>%4d %-4s (%4d ) %s %-4s D=%6.2f H-ene=%6.2f Sym= (%s-%s)\n" % \ + (count, thisatom.residue.resSeq,thisatom.residue.name,thisatom.residue.resSeq, thisatom.residue.chainID,thisatom.name,thatatom.residue.resSeq,thatatom.residue.name,thatatom.residue.resSeq, thatatom.residue.chainID,thatatom.name, thisdist, hscore, thisBstring, thatBstring)) + + routines.write("\n") + outfile.close() diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/hbond.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/hbond.py new file mode 100644 index 0000000000000000000000000000000000000000..4e1d83a1f97698778c2beb539f26f0c41f0e389e --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/hbond.py @@ -0,0 +1,161 @@ +""" + Hbond extension + + Find all hydrogen bonds as determined by the cutoffs specified. + Uses PDB2PQR to determine donors and acceptors, and displays + all available bonds to file. + + The original bonding parameters were an angle of 20.0, + distance of 3.30, and using the old method for calculating + distance. + + The original parameters for WHAT-IF output was an angle of + 90.0, distance of 3.30, and using the old method for + calculating distance. + + Authors: Todd Dolinsky, Michael J Bradley, Julie Mitchell, and Kyle Monson +""" + +__date__ = "17 February 2006" +__author__ = "Todd Dolinsky, Michael J Bradley, Julie Mitchell, and Kyle Monson" +# NOTE: This extension edited and updated on 05 August 2008 by Michael J Bradley +# and again on 17 October by Kyle Monson. + +# NOTE: The current defaults for hbonds used below were utilized in the following study: +#Bradley MJ, Chivers PT, Baker NA. Molecular dynamics simulation of the +#Escherichia coli NikR protein: Equilibrium conformational fluctuations reveal +#inter-domain allosteric communication pathways. Journal of Molecular Biology, 378, +#1155-1173, 2008. http://dx.doi.org/10.1016/j.jmb.2008.03.010 + +from src.utilities import distance, getAngle +from src.routines import Cells +from math import cos +import extensions + +ANGLE_CUTOFF = 30.0 # A - D - H(D) angle +DIST_CUTOFF = 3.4 # D to A distance + +def addExtensionOptions(extensionGroup): + """ + Add options to set output type, angle cutoff, distance cutoff, and distance calculating method. + """ + extensionGroup.add_option('--whatif', dest='whatif', action='store_true', default=False, + help='Change hbond output to WHAT-IF format.') + + extensionGroup.add_option('--angle_cutoff', dest='angle_cutoff', type="float", action='store', default=ANGLE_CUTOFF, + help='Angle cutoff to use when creating hbond data (default %s)' % ANGLE_CUTOFF) + + extensionGroup.add_option('--distance_cutoff', dest='distance_cutoff', type="float", action='store', default=DIST_CUTOFF, + help='Distance cutoff to use when creating hbond data (default %s)' % DIST_CUTOFF) + + extensionGroup.add_option('--old_distance_method', dest='old_distance_method', action='store_true', default=False, + help='Use distance from donor hydrogen to acceptor to calculate distance used with --distance_cutoff.') + +def usage(): + return 'Print a list of hydrogen bonds to {output-path}.hbond' + +#TODO: replace this with a ''.format() call. +def _residueString(residue, name): + return '%4d %-4s (%4d ) %s %-4s' % \ + (residue.resSeq, residue.name, residue.resSeq, residue.chainID, name) + +def create_hbond_output(routines, outfile, whatif=False, + angleCutoff=ANGLE_CUTOFF, + distanceCutoff=DIST_CUTOFF, + oldDistanceMethod=False): + + routines.write("Printing hydrogen bond list...\n") + + output = extensions.extOutputHelper(routines, outfile) + + cellsize = int(distanceCutoff + 1.0 + 1.0) + protein = routines.protein + routines.setDonorsAndAcceptors() + routines.cells = Cells(cellsize) + routines.cells.assignCells(protein) + + for donor in protein.getAtoms(): + + # Grab the list of donors + if not donor.hdonor: + continue + donorhs = [] + for bond in donor.bonds: + if bond.isHydrogen(): + donorhs.append(bond) + if donorhs == []: + continue + + # For each donor, grab all acceptors + closeatoms = routines.cells.getNearCells(donor) + for acc in closeatoms: + if not acc.hacceptor: + continue + if donor.residue == acc.residue: + continue + + #TODO: do we need to do this for plain hbond stuff? + if whatif and (donor.residue.chainID == acc.residue.chainID): + continue + + # Do new style distance check + if not oldDistanceMethod: + dist = distance(donor.getCoords(), acc.getCoords()) + if dist > distanceCutoff: + continue + + for donorh in donorhs: + + # Do old style distance check + if oldDistanceMethod: + dist = distance(donorh.getCoords(), acc.getCoords()) + if dist > distanceCutoff: + continue + + # Do angle check + angle = getAngle(acc.getCoords(), donor.getCoords(), donorh.getCoords()) + if angle > angleCutoff: + continue + + if whatif: + if (donor.tempFactor > 60.0): + continue + if (acc.tempFactor > 60.0): + continue + + thisBstring='B' if donor.isBackbone() else 'S' + thatBstring='B' if acc.isBackbone() else 'S' + + score= (1.7/dist) * cos(angle * 3.142 / 180.0) + output.write(_residueString(donor.residue, donor.name)) + output.write('-> ') + output.write(_residueString(acc.residue, acc.name)) + output.write('Sym= 1 Val= %6.3lf DA=%6.2f DHA=%6.2f (%s-%s)\n' % + (score, dist, angle, thisBstring, thatBstring)) +# outfile.write("%4d %-4s (%4d ) %s %-4s-> %4d %-4s (%4d ) %s %-4sSym= 1 Val= %6.3lf DA=%6.2f DHA=%6.2f (%s-%s)\n" % \ +# (donor.residue.resSeq,donor.residue.name,donor.residue.resSeq, donor.residue.chainID,donor.name,acc.residue.resSeq,acc.residue.name,acc.residue.resSeq, acc.residue.chainID,acc.name, score, dist, angle, thisBstring, thatBstring)) + + else: + s = "Donor: %s %s\tAcceptor: %s %s\tdist: %.2f\tAngle: %.2f\n" % \ + (donor.residue, donor.name, acc.residue, acc.name, dist, angle) + output.write(s) + + routines.write("\n") + +def run_extension(routines, outroot, options): + """ + Print a list of hydrogen bonds. + + Parameters + routines: A link to the routines object + outroot: The root of the output name + options: options object + """ + + outname = outroot + ".hbond" + with open(outname, "w") as outfile: + create_hbond_output(routines, outfile, whatif=options.whatif, + angleCutoff=options.angle_cutoff, + distanceCutoff=options.distance_cutoff, + oldDistanceMethod=options.old_distance_method) + diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/newresinter.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/newresinter.py new file mode 100644 index 0000000000000000000000000000000000000000..83be53994edec7a3be7f39d71f32aa27713ef0b4 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/newresinter.py @@ -0,0 +1,354 @@ +""" + Resinter extension + + Print interaction energy between each residue pair in the protein. +""" + +__date__ = "21 October 2011" +__authors__ = "Kyle Monson and Emile Hogan" + +import extensions +from src.hydrogens import Optimize +#itertools FTW! +from itertools import product, permutations, izip, count +from src.hydrogens import hydrogenRoutines + +#Here are the Ri -> [Ri0, Ri1] maps: +#ARG -> [{AR0}, {ARG}] +#ASP -> [{ASP}, {ASH}] +#GLU -> [{GLU}, {GLH}] +#CYS -> [{CYM}, {CYS}] +#LYS -> [{LYN}, {LYS}] +#TYR -> [{TYM}, {TYR}] +#CTERM -> [{CTERM}, {NEUTRAL-CTERM}] +#NTERM -> [{NEUTRAL-NTERM}, {NTERM}] +#HIS -> [{HSD, HSE}, {HIS}] +#HIP -> [{HID, HIE}, {HIP}] +#HSP -> [{HSD, HSE}, {HSP}] + +_titrationSets = ((('AR0',), 'ARG'), + (('ASH',), 'ASP'), + (('CYX',), 'CYS'), + (('GLU',), 'GLH'), + (('HSD', 'HSE'), 'HSP'), + (('HID', 'HIE'), 'HIP'), + (('LYN',), 'LYS'), + (('TYM',), 'TYR'), + (('CTERM',), 'NEUTRAL-CTERM'), + (('NEUTRAL-NTERM',), 'NTERM')) + +_titrationSetsMap = {} + +for tsSet in _titrationSets: + for ts in tsSet[0]: + _titrationSetsMap[ts] = tsSet + + _titrationSetsMap[tsSet[1]] = tsSet + +#loose ends. +_titrationSetsMap['HIS'] = _titrationSetsMap['HSD'] +_titrationSetsMap['CYM'] = _titrationSetsMap['CYS'] + +def usage(): + """ + Returns usage text for newresinter. + """ + txt = 'Print interaction energy between each residue pair in the protein to {output-path}.newresinter.' + return txt + +def run_extension(routines, outroot, options): + outname = outroot + ".newresinter" + with open(outname, "w") as outfile: + processor = ResInter(routines, outfile, options) + processor.generate_all() + processor.write_resinter_output() + +class ResInter(object): + def __init__(self, routines, outfile, options): + self.pairEnergyResults = {} + self.combinationCount = 0 + self.totalCombinations = 0 + self.options = options + self.output = extensions.extOutputHelper(routines, outfile) + self.routines = routines + + def save_interation_energy(self, first, second): + energy = get_residue_interaction_energy(first, second) + pairText = str(first) + ' ' + str(second) + if pairText in self.pairEnergyResults: + txt = '#%s re-tested!!! LOLWAT?\n' % pairText + self.output.write(txt) + else: + self.pairEnergyResults[pairText] = energy + + + def save_all_residue_interaction_energies(self): + """ + Writes out the residue interaction energy for each possible + residue pair in the protein. + """ + residuepairs = permutations(self.routines.protein.getResidues(), 2) + + for pair in residuepairs: + self.save_interation_energy(pair[0], pair[1]) + + def save_one_with_all_interaction_energies(self, i): + """ + Writes out the residue interaction energy for each possible + residue pair in the protein. + """ + residues = list(self.routines.protein.getResidues()) + target = residues[i] + del residues[i] + + for residue in residues: + self.save_interation_energy(target, residue) + self.save_interation_energy(residue, target) + + def save_pair_interaction_energies(self, i, j): + """ + Writes out the residue interaction energy for each possible + residue pair in the protein. + """ + residues = list(self.routines.protein.getResidues()) + + self.save_interation_energy(residues[i], residues[j]) + self.save_interation_energy(residues[j], residues[i]) + + def create_all_protonated(self): + residueSet = get_residue_titration_set_protonated(self.routines.protein.getResidues()) + self.process_residue_set(residueSet, + clean = self.options.clean, + neutraln = self.options.neutraln, + neutralc = self.options.neutralc, + ligand = self.options.ligand, + assign_only = self.options.assign_only, + chain = self.options.chain, + debump = self.options.debump, + opt = self.options.opt) + + self.save_all_residue_interaction_energies() + + def create_all_single_unprotonated(self): + combinations = residue_set_single_unprotonated_combinations(self.routines.protein.getResidues()) + for residueSet, i in combinations: + self.process_residue_set(residueSet, + clean = self.options.clean, + neutraln = self.options.neutraln, + neutralc = self.options.neutralc, + ligand = self.options.ligand, + assign_only = self.options.assign_only, + chain = self.options.chain, + debump = self.options.debump, + opt = self.options.opt) + + self.save_one_with_all_interaction_energies(i) + + def create_all_pair_unprotonated(self): + combinations = residue_set_pair_unprotonated_combinations(self.routines.protein.getResidues()) + for residueSet, i, j in combinations: + self.process_residue_set(residueSet, + clean = self.options.clean, + neutraln = self.options.neutraln, + neutralc = self.options.neutralc, + ligand = self.options.ligand, + assign_only = self.options.assign_only, + chain = self.options.chain, + debump = self.options.debump, + opt = self.options.opt) + + self.save_pair_interaction_energies(i, j) + + def count_combinations(self): + n = 0 # total iterable residues + k = 0 # total iterable residues with two possible choices. + + allProtonated = get_residue_titration_set_protonated(self.routines.protein.getResidues()) + + for name in allProtonated: + if name in _titrationSetsMap: + n += 1 + + if len(_titrationSetsMap[name][0]) == 2: + k += 1 + + self.totalCombinations = (((n+k)**2)+(n-k)+2)/2 + + def generate_all(self): + """ + For every titration state combination of residue output the + interaction energy for all possible residue pairs. + """ + self.routines.write("Printing residue interaction energies...\n") + + self.count_combinations() + + #Phase 1: Everything protonated + self.create_all_protonated() + + #Phase 2: Single unprotonated paired with everything else. + self.create_all_single_unprotonated() + + #Phase 2: Pair unprotonated paired with each other. + self.create_all_pair_unprotonated() + + def write_resinter_output(self): + """ + Output the interaction energy between each possible residue pair. + """ + for resultKey in sorted(self.pairEnergyResults.iterkeys()): + self.output.write(resultKey + ' ' + str(self.pairEnergyResults[resultKey]) + '\n') + + self.routines.write(str(self.combinationCount)+' residue combinations tried\n') + + def process_residue_set(self, residueSet, + clean = False, + neutraln = False, + neutralc = False, + ligand = None, + assign_only = False, + chain = False, + debump = True, + opt = True): + + self.combinationCount += 1 + + txt = "Running combination {0} of {1}\n".format(self.combinationCount, self.totalCombinations) + self.routines.write(txt) + + self.routines.write(str(residueSet)+'\n') + + self.routines.removeHydrogens() + + for newResidueName, oldResidue, index in izip(residueSet, self.routines.protein.getResidues(), count()): + if newResidueName is None: + continue + + chain = self.routines.protein.chainmap[oldResidue.chainID] + chainIndex = chain.residues.index(oldResidue) + residueAtoms = oldResidue.atoms + + #Create the replacement residue + newResidue = self.routines.protein.createResidue(residueAtoms, newResidueName) + + #Make sure our names are cleaned up for output. + newResidue.renameResidue(newResidueName) + + #Drop it in + self.routines.protein.residues[index] = newResidue + chain.residues[chainIndex] = newResidue + + #Run the meaty bits of PDB2PQR + self.routines.setTermini(neutraln, neutralc) + self.routines.updateBonds() + + if not clean and not assign_only: + self.routines.updateSSbridges() + + if debump: + self.routines.debumpProtein() + + self.routines.addHydrogens() + + hydRoutines = hydrogenRoutines(self.routines) + + if debump: + self.routines.debumpProtein() + + if opt: + hydRoutines.setOptimizeableHydrogens() + hydRoutines.initializeFullOptimization() + hydRoutines.optimizeHydrogens() + else: + hydRoutines.initializeWaterOptimization() + hydRoutines.optimizeHydrogens() + + # Special for GLH/ASH, since both conformations were added + hydRoutines.cleanup() + + +def get_residue_titration_set_protonated(residues): + """ + Returns residue set when everything is protonated. + """ + result = [] + for residue in residues: + residueTest = _titrationSetsMap.get(residue.name) + if residueTest: + residueTest = residueTest[1] + else: + residueTest = residue.name + result.append(residueTest) + + return result + +def residue_set_single_unprotonated_combinations(residues): + """ + Yields pair (residue set, residue index) for + every "single unprotonated" combination. + residue set - set for process_residue_set + residue index - index of residue that was left unprotonated + """ + protonatedNames = get_residue_titration_set_protonated(residues) + + for name, i in izip(protonatedNames, count()): + if not name in _titrationSetsMap: + continue + + tStateSet = _titrationSetsMap[name][0] + + for tState in tStateSet: + result = list(protonatedNames) + result[i] = tState + yield result, i + +def residue_set_pair_unprotonated_combinations(residues): + """ + Yields pair (residue set, 1rst residue index, 2nd residue index) for + every "single unprotonated" combination. + residue set - set for process_residue_set + 1rst residue index - index of 1rst residue that was left unprotonated + 2nd residue index - index of 2nd residue that was left unprotonated + """ + protonatedNames = get_residue_titration_set_protonated(residues) + + for i in xrange(0,len(protonatedNames)): + firstName = protonatedNames[i] + if not firstName in _titrationSetsMap: + continue + firstStateSet = _titrationSetsMap[firstName][0] + for j in xrange(0,i): + secondName = protonatedNames[j] + if not secondName in _titrationSetsMap: + continue + + secondStateSet = _titrationSetsMap[secondName][0] + + for firstState in firstStateSet: + for secondState in secondStateSet: + result = list(protonatedNames) + result[i] = firstState + result[j] = secondState + yield result, i, j + + +def get_residue_interaction_energy(residue1, residue2): + """ + Returns to total energy of every atom pair between the two residues. + + Uses Optimize.getPairEnergy and it's donor/accepter model + to determine energy. + + residue1 - "donor" residue + residue2 - "acceptor" residue + + THE RESULTS OF THIS FUNCTION ARE NOT SYMMETRIC. Swapping + residue1 and residue2 will not always produce the same result. + """ + energy = 0.0 + for pair in product(residue1.getAtoms(), residue2.getAtoms()): + energy += Optimize.getPairEnergy(pair[0], pair[1]) + + return energy + + diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/rama.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/rama.py new file mode 100644 index 0000000000000000000000000000000000000000..357a320da438fe093bc9bf1603f12859439c70b8 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/rama.py @@ -0,0 +1,102 @@ +""" + Ramachandran extension + + Print both the phi and psi angles to standard out. See the individual + functions for more info. + + Author: Mike Bradley and Todd Dolinsky +""" + +__date__ = "17 February 2006" +__author__ = "Mike Bradley, Todd Dolinsky" + +from src.utilities import getDihedral +import extensions + +def addExtensionOptions(extensionGroup): + """ + Add options to set output type. + """ + extensionGroup.parser.set_defaults(rama_output='rama') + extensionGroup.add_option('--phi_only', dest='rama_output', action='store_const', const = 'phi', + help='Only include phi angles in output. '+ + 'Rename output file {output-path}.phi') + + extensionGroup.add_option('--psi_only', dest='rama_output', action='store_const', const = 'psi', + help='Only include psi angles in output. '+ + 'Rename output file {output-path}.psi') + + +def usage(): + return 'Print the per-residue phi and psi angles to {output-path}.rama for Ramachandran plots' + +def create_rama_output(routines, outfile, outputtype='rama'): + + routines.write("\nPrinting %s angles for each residue...\n" % (outputtype if outputtype != 'rama' else 'phi and psi')) + verboseHeader = "Residue %s\n" % (outputtype.capitalize() if outputtype != 'rama' else 'Phi Psi') + routines.write(verboseHeader) + routines.write('-' * len(verboseHeader) + '\n') + + output = extensions.extOutputHelper(routines, outfile) + + # Initialize some variables + + protein = routines.protein + + for residue in protein.getResidues(): + if residue.hasAtom("N"): + ncoords = residue.getAtom("N").getCoords() + else: + continue + + if residue.hasAtom("CA"): + cacoords = residue.getAtom("CA").getCoords() + else: + continue + + if residue.hasAtom("C"): + ccoords = residue.getAtom("C").getCoords() + else: + continue + + try: + if residue.peptideN != None: + pepncoords = residue.peptideN.getCoords() + else: + continue + + if residue.peptideC != None: + pepccoords = residue.peptideC.getCoords() + else: + continue + except AttributeError: # Non amino acids + continue + + output.write(str(residue)) + + if outputtype in ('rama', 'phi'): + phi = getDihedral(pepccoords, ncoords, cacoords, ccoords) + output.write("\t%.4f" % phi) + + if outputtype in ('rama', 'psi'): + psi = getDihedral(ncoords, cacoords, ccoords, pepncoords) + output.write("\t%.4f" % psi) + + output.write('\n') + + routines.write("\n") + +def run_extension(routines, outroot, options): + """ + Print the list of phi and psi angles for use in a Ramachandran plot. + + Parameters + routines: A link to the routines object + outroot: The root of the output name + options: options object + """ + outputType = options.rama_output + outname = outroot + '.' + outputType + with open(outname, "w") as outfile: + create_rama_output(routines, outfile, outputtype=outputType) + diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/resinter.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/resinter.py new file mode 100644 index 0000000000000000000000000000000000000000..b570fb20e95a9f4080274ed8e1bd466fa9323ee2 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/resinter.py @@ -0,0 +1,343 @@ +""" + Resinter extension + + Print interaction energy between each residue pair in the protein. +""" + +__date__ = "21 October 2011" +__authors__ = "Kyle Monson and Emile Hogan" + +import extensions +from src.hydrogens import Optimize +#itertools FTW! +from itertools import product, permutations, izip, count +from collections import defaultdict +from src.hydrogens import hydrogenRoutines + +_titrationSets = (('ARG','AR0'), + ('ASP', 'ASH'), + ('CYS', 'CYX'), + ('GLU', 'GLH'), + ('HSD', 'HSE', 'HSP'), + ('HID', 'HIE', 'HIP'), + ('LYN', 'LYS'), + ('TYR', 'TYM'), + ('NEUTRAL-CTERM', 'CTERM'), + ('NEUTRAL-NTERM', 'NTERM')) + +_titrationSetsMap = defaultdict(tuple) + +for tsSet in _titrationSets: + for ts in tsSet: + _titrationSetsMap[ts] = tsSet + +#loose ends. +_titrationSetsMap['HIS'] = _titrationSetsMap['HSD'] +_titrationSetsMap['CYM'] = _titrationSetsMap['CYS'] + +_pairEnergyResults = {} +#If the residue pair energy for a specific pair changes less than this ignore it. +PAIR_ENERGY_EPSILON = 1.0e-14 + +def addExtensionOptions(extensionGroup): + """ + Add options. + """ + extensionGroup.add_option('--residue_combinations', + dest='residue_combinations', + action='store_true', + default=False, + help= +'''Remap residues to different titration states and rerun resinter appending output. +Consider only the minimum number of whole protein titration combinations needed to +test each possible pairing of residue titration states. Normally used with +--noopt. If a protein titration state combination results in a pair of residue being +re-tested in the same individual titration states a warning will be generated if the +re-tested result is different. This warning should not be possible if used with --noopt.''') + + extensionGroup.add_option('--all_residue_combinations', + dest='all_residue_combinations', + action='store_true', + default=False, + help= +'''Remap residues to ALL possible titration state combinations and rerun resinter appending output. +Results with --noopt should be the same as --residue_combinations. Runs considerably slower than +--residue_combinations and generates the same type of warnings. +Use without --noopt to discover how hydrogen optimization affects residue +interaction energies via the warnings in the output.''') + +def usage(): + """ + Returns usage text for resinter. + """ + txt = 'Print interaction energy between each residue pair in the protein to {output-path}.resinter.' + return txt + +def _combinations(sublist, remainder): + """ + combinations function helper + + sublist - first list in list of lists for combinations + remainder - list of remaining lists + """ + if remainder and sublist: + for item in sublist: + for result in _combinations(remainder[0], remainder[1:]): + yield [item] + result + return + elif sublist: + for item in sublist: + yield [item] + return + elif remainder: + for result in _combinations(remainder[0], remainder[1:]): + yield [None] + result + return + + yield [None] + +def combinations(initialList): + """ + Wrapper for main combinations function. + + Iterates over each possible combination of single items + from each sub-list. For example: + + combinations([[1,2],[3,4]] -> [1,3], [1,4], [2,3], [2,4] in that order. + + + initialList - list of lists to derive combinations from. + """ + if not initialList: + return + for result in _combinations(initialList[0], initialList[1:]): + yield result + + +def pairwiseCombinations(initialList): + """ + Creates the minimum set of combinations that will make available + every possible pair available. + """ + r = [len(x) for x in initialList] + m = min(r) + M = max(r) + n = len(initialList) + + R = set() + + for i in range(m): + t = [initialList[x][i] for x in range(n)] + R.add(tuple(t)) + + for i in range(m,M): + t = [initialList[x][min(r[x]-1,i)] for x in range(n)] + R.add(tuple(t)) + + for i in range(m): + for j in range(n): + for k in range(i+1,r[j]): + prejth = [initialList[x][i] for x in range(j)] + + jth = initialList[j][k] + + postjth = [initialList[x][i] for x in range(j+1, n)] + + t = prejth + [jth] + postjth + R.add(tuple(t)) + + for i in range(m,M): + for j in range(n): + if r[i] < i: + continue + for k in range(i+1,r[j]): + prejth = [initialList[x][min(r[x]-1,i)] for x in range(j)] + + jth = initialList[j][k] + + postjth = [initialList[x][min(r[x]-1,i)] for x in range(j+1, n)] + + t = prejth + [jth] + postjth + R.add(tuple(t)) + + return R + +def get_residue_interaction_energy(residue1, residue2): + """ + Returns to total energy of every atom pair between the two residues. + + Uses Optimize.getPairEnergy and it's donor/accepter model + to determine energy. + + residue1 - "donor" residue + residue2 - "acceptor" residue + + THE RESULTS OF THIS FUNCTION ARE NOT SYMMETRIC. Swapping + residue1 and residue2 will not always produce the same result. + """ + energy = 0.0 + for pair in product(residue1.getAtoms(), residue2.getAtoms()): + energy += Optimize.getPairEnergy(pair[0], pair[1]) + + return energy + +def save_residue_interaction_energies(residues, output): + """ + Writes out the residue interaction energy for each possible + residue pair in the protein. + """ + residuepairs = permutations(residues, 2) + + for pair in residuepairs: + energy = get_residue_interaction_energy(pair[0], pair[1]) + pairText = str(pair[0]) + ' ' + str(pair[1]) + if pairText in _pairEnergyResults: + + oldEnergy = _pairEnergyResults[pairText] + energyDiff = oldEnergy - energy + if abs(energyDiff) > PAIR_ENERGY_EPSILON: + txt = '#%s re-tested' % pairText + txt += ' with a difference of %s' % repr(energyDiff) + if (energy != 0): + txt += ' and a reference of %s' % repr(energyDiff/energy) + else: + txt += ' and the previous energy was 0' + txt += '\n' + + output.write(txt) + + continue + + _pairEnergyResults[pairText] = energy + + +def get_residue_titration_sets(residues): + """ + Returns all possible titration states for each residue as a list of lists. + """ + result = [] + for residue in residues: + result.append(_titrationSetsMap.get(residue.name, (residue.name,))) + + return result + +def process_residue_set(residueSet, routines, output, clean = False, + neutraln = False, + neutralc = False, + ligand = None, + assign_only = False, + chain = False, + debump = True, + opt = True): + routines.write(str(residueSet)+'\n') + + routines.removeHydrogens() + + for newResidueName, oldResidue, index in izip(residueSet, routines.protein.getResidues(), count()): + if newResidueName is None: + continue + + chain = routines.protein.chainmap[oldResidue.chainID] + chainIndex = chain.residues.index(oldResidue) + residueAtoms = oldResidue.atoms + + #Create the replacement residue + newResidue = routines.protein.createResidue(residueAtoms, newResidueName) + + #Make sure our names are cleaned up for output. + newResidue.renameResidue(newResidueName) + + #Drop it in + routines.protein.residues[index] = newResidue + chain.residues[chainIndex] = newResidue + + #Run the meaty bits of PDB2PQR + routines.setTermini(neutraln, neutralc) + routines.updateBonds() + + if not clean and not assign_only: + routines.updateSSbridges() + + if debump: + routines.debumpProtein() + + routines.addHydrogens() + + hydRoutines = hydrogenRoutines(routines) + + if debump: + routines.debumpProtein() + + if opt: + hydRoutines.setOptimizeableHydrogens() + hydRoutines.initializeFullOptimization() + hydRoutines.optimizeHydrogens() + else: + hydRoutines.initializeWaterOptimization() + hydRoutines.optimizeHydrogens() + + # Special for GLH/ASH, since both conformations were added + hydRoutines.cleanup() + + save_residue_interaction_energies(routines.protein.getResidues(), output) + + +def write_all_residue_interaction_energies_combinations(routines, output, options, all_residue_combinations=False): + """ + For every titration state combination of residue output the + interaction energy for all possible residue pairs. + """ + residueNamesList = get_residue_titration_sets(routines.protein.getResidues()) + + routines.write("Testing the following combinations\n") + namelist = [r.name for r in routines.protein.getResidues()] + combinationsData = izip(namelist, residueNamesList) + for thing in combinationsData: + routines.write(str(thing)+'\n') + + if all_residue_combinations: + combinationGenerator = combinations(residueNamesList) + else: + combinationGenerator = pairwiseCombinations(residueNamesList) + + count = 0 + for residueSet in combinationGenerator: + count += 1 + process_residue_set(residueSet, routines, output, + clean = options.clean, + neutraln = options.neutraln, + neutralc = options.neutralc, + ligand = options.ligand, + assign_only = options.assign_only, + chain = options.chain, + debump = options.debump, + opt = options.opt) + + for resultKey in sorted(_pairEnergyResults.iterkeys()): + output.write(resultKey + ' ' + str(_pairEnergyResults[resultKey]) + '\n') + + routines.write(str(count)+' residue combinations tried\n') + +def create_resinter_output(routines, outfile, options, + residue_combinations=False, + all_residue_combinations=False): + """ + Output the interaction energy between each possible residue pair. + """ + routines.write("Printing residue interaction energies...\n") + + output = extensions.extOutputHelper(routines, outfile) + + if residue_combinations or all_residue_combinations: + write_all_residue_interaction_energies_combinations(routines, output, options, + all_residue_combinations=all_residue_combinations) + else: + save_residue_interaction_energies(routines.protein.getResidues(), output) + + +def run_extension(routines, outroot, options): + outname = outroot + ".resinter" + with open(outname, "w") as outfile: + create_resinter_output(routines, outfile, options, + residue_combinations=options.residue_combinations, + all_residue_combinations=options.all_residue_combinations) \ No newline at end of file diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/salt.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/salt.py new file mode 100644 index 0000000000000000000000000000000000000000..517673cff0910a6fa43630b7e52c75654d75f064 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/salt.py @@ -0,0 +1,83 @@ +""" + Saltbridge extension + + Find all salt bridges as determined by the cutoff distance below. + Uses PDB2PQR to determine atom identities and distances, and write + out all located salt bridges to stdout. + + NOTE: A bond may be labeled BOTH hbond and salt-bridge if you use both + options in one pdb2pqr run. Look out for double counting. + + NOTE: This extension currently does not support salt bridges with chain termini. + + Author: Mike Bradley (heavily copied from Todd Dolinsky's hbond extension) +""" + +__date__ = "25 August 2006" +__author__ = "Mike Bradley" + +from src.utilities import distance +from src.routines import Cells + +DIST_CUTOFF = 4.0 # maximum cation to anion atom distance in angstroms + +def usage(): + return 'Print a list of salt bridges to {output-path}.salt' + +def run_extension(routines, outroot, options): + """ + Print a list of salt bridges. + + Parameters + routines: A link to the routines object + outroot: The root of the output name + options: options object + """ + outname = outroot + ".salt" + outfile = open(outname, "w") + + routines.write("Printing salt bridge list...\n") + + # Define the potential salt bridge atoms here (the current lists are for the AMBER + # forcefield and are not necessarily exhaustive). + posresList = ["LYS","ARG","HIP"] + negresList = ["GLU","ASP","CYM"] + posatomList = ["NE","NH1","NH2","NZ","ND1","NE2",] + negatomList = ["SG","OE1","OE2","OD1","OD2"] + + # Initialize - set nearby cells + # The cell size adds one for the salt bridge distance, and rounds up + + cellsize = int(DIST_CUTOFF + 1.0 + 1.0) + protein = routines.protein + routines.cells = Cells(cellsize) + routines.cells.assignCells(protein) + + # Loop over all the atoms + for cation in protein.getAtoms(): + # check that we've found a cation + if cation.residue.name == "NMET": + print "YES NMET" + if cation.residue.name not in posresList: + continue + elif cation.name not in posatomList: + continue + # For each cation, grab all potential anions in nearby cells + closeatoms = routines.cells.getNearCells(cation) + for anion in closeatoms: + if cation.residue.name == anion.residue.name: + continue + if anion.residue.name not in negresList: + continue + elif anion.name not in negatomList: + continue + # Do distance check + dist = distance(cation.getCoords(), anion.getCoords()) + if dist > DIST_CUTOFF: + continue + #routines.write("Cation: %s %s\tAnion: %s %s\tsaltdist: %.2f\n" % \ + # (cation.residue, cation.name, anion.residue, anion.name, dist)) + outfile.write("Cation: %s %s\tAnion: %s %s\tsaltdist: %.2f\n" % \ + (cation.residue, cation.name, anion.residue, anion.name, dist)) + #routines.write("\n") + outfile.close() diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/summary.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/summary.py new file mode 100644 index 0000000000000000000000000000000000000000..c2e0d5fb49dd7144f64d2ed719b5a51d6d92465d --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/summary.py @@ -0,0 +1,35 @@ +""" + Summary extension + + Print protein summary file. + Currently prints a list of all residue in protein. +""" + +__date__ = "21 October 2011" +__author__ = "Kyle Monson" + +import extensions + +def usage(): + """ + Returns usage text for summary. + """ + return 'Print protein summary information to {output-path}.summary.' + +def create_summary_output(routines, outfile): + """ + Output the interaction energy between each possible residue pair. + """ + routines.write("Printing protein summary...\n") + + output = extensions.extOutputHelper(routines, outfile) + + output.write(routines.protein.getSummary() + '\n') + + for residue in routines.protein.getResidues(): + output.write(str(residue)+'\n') + +def run_extension(routines, outroot, options): + outname = outroot + ".summary" + with open(outname, "w") as outfile: + create_summary_output(routines, outfile) \ No newline at end of file diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/template b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/template new file mode 100644 index 0000000000000000000000000000000000000000..1d01533378156d95fa6d4abdd6746d4e38dd8085 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/extensions/template @@ -0,0 +1,84 @@ +""" + Extensions Template + + A template for creating new post-processing scripts. Please see the + PDB2PQR Programmer Guide for more information. + + Author: Todd Dolinsky +""" + +__date__ = "17 February 2006" # Date +__author__ = "Todd Dolinsky" # Author + +from src.utilities import * # Functions from utilities.py +from src.routines import * # Functions from routines.py + +def usage(): + """ + A small function that will be added to the overall PDB2PQR + usage. Note that the root of the file name (in this case template.py) + becomes the command line option. + + ex. chi.py will add the --chi command line option. + + Returns a string describing the usage for this function. + This will be used for help text for command line option for this function. + Defining this function is optional. + """ + str = "Put usage here" + return str + +def addExtensionOptions(extensionGroup): + """ + Add options specific to this extension to the option parser. + This function is optional. + + extensionGroup: A link to the OptionParser group object for extension + options. See the Python OptionParser documentation. + + Option names must not conflict with other option names. + """ + extensionGroup.add_option('--Ni', dest='Ni', action='store_true', default=False, + help='Include N atoms in template output') + extensionGroup.add_option('--Ox', dest='Ox', action='store_true', default=False, + help='Include O atoms in template output') + +def run_extension(routines, outroot, options): + """ + The main function. This will be called after all other PDB2PQR + activity has been completed. There are two useful parameters + that must be passed into the function. + This functions is required. + + Parameters + routines: A link to the routines object The routines object + contains both protein (routines.protein) and links + to the majority of functions necessary to use the + PDB2PQR API. + outroot: A string containing the root of the output name. If + you want to return information to stdout this can be + ignored (although it must still be present) - otherwise + this can be used to output the desired data to a file. + The root contains whatever the desired PQR file name is + before the period, so "out.pqr" will have "out", and + "example" will just return "example". For other + extension scripts we have appended the function name + to the outroot. + options: A options parser like class containing additional options + created for this extension by the optional addExtensionOptions + function. + """ + + outname = outroot + ".template" + file = open(outname, "w") + + protein = routines.protein + + # For example, let's write all the CA atoms in the protein to the file + + for atom in protein.getAtoms(): + if atom.name == "CA": file.write(atom) + + file.close() + + diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/include/python2.7/pyconfig.h b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/include/python2.7/pyconfig.h new file mode 100644 index 0000000000000000000000000000000000000000..a57c9e0a1648f0c917e20452c4d06dd0d96e9c4b --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/include/python2.7/pyconfig.h @@ -0,0 +1,79 @@ +#if defined(__linux__) +# if defined(__x86_64__) && defined(__LP64__) +# include +# elif defined(__x86_64__) && defined(__ILP32__) +# include +# elif defined(__i386__) +# include +# elif defined(__aarch64__) && defined(__AARCH64EL__) +# include +# elif defined(__alpha__) +# include +# elif defined(__ARM_EABI__) && defined(__ARM_PCS_VFP) +# include +# elif defined(__ARM_EABI__) && !defined(__ARM_PCS_VFP) +# include +# elif defined(__hppa__) +# include +# elif defined(__ia64__) +# include +# elif defined(__m68k__) && !defined(__mcoldfire__) +# include +# elif defined(__mips_hard_float) && defined(_MIPSEL) +# if _MIPS_SIM == _ABIO32 +# include +# elif _MIPS_SIM == _ABIN32 +# include +# elif _MIPS_SIM == _ABI64 +# include +# else +# error unknown multiarch location for pyconfig.h +# endif +# elif defined(__mips_hard_float) +# if _MIPS_SIM == _ABIO32 +# include +# elif _MIPS_SIM == _ABIN32 +# include +# elif _MIPS_SIM == _ABI64 +# include +# else +# error unknown multiarch location for pyconfig.h +# endif +# elif defined(__or1k__) +# include +# elif defined(__powerpc__) && defined(__SPE__) +# include +# elif defined(__powerpc64__) +# if defined(__LITTLE_ENDIAN__) +# include +# else +# include +# endif +# elif defined(__powerpc__) +# include +# elif defined(__s390x__) +# include +# elif defined(__s390__) +# include +# elif defined(__sh__) && defined(__LITTLE_ENDIAN__) +# include +# elif defined(__sparc__) && defined(__arch64__) +# include +# elif defined(__sparc__) +# include +# else +# error unknown multiarch location for pyconfig.h +# endif +#elif defined(__FreeBSD_kernel__) +# if defined(__LP64__) +# include +# elif defined(__i386__) +# include +# else +# error unknown multiarch location for pyconfig.h +# endif +#elif defined(__gnu_hurd__) +# include +#else +# error unknown multiarch location for pyconfig.h +#endif diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib/python2.7/config-x86_64-linux-gnu/Makefile b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib/python2.7/config-x86_64-linux-gnu/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..485ca5f91f616315c05871d8097b7d2241736672 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib/python2.7/config-x86_64-linux-gnu/Makefile @@ -0,0 +1,1499 @@ +# Generated automatically from Makefile.pre by makesetup. +# Top-level Makefile for Python +# +# As distributed, this file is called Makefile.pre.in; it is processed +# into the real Makefile by running the script ./configure, which +# replaces things like @spam@ with values appropriate for your system. +# This means that if you edit Makefile, your changes get lost the next +# time you run the configure script. Ideally, you can do: +# +# ./configure +# make +# make test +# make install +# +# If you have a previous version of Python installed that you don't +# want to overwrite, you can use "make altinstall" instead of "make +# install". Refer to the "Installing" section in the README file for +# additional details. +# +# See also the section "Build instructions" in the README file. + +# === Variables set by makesetup === + +MODOBJS= Modules/threadmodule.o Modules/signalmodule.o Modules/arraymodule.o Modules/cmathmodule.o Modules/mathmodule.o Modules/_math.o Modules/_struct.o Modules/timemodule.o Modules/operator.o Modules/_randommodule.o Modules/_collectionsmodule.o Modules/_heapqmodule.o Modules/itertoolsmodule.o Modules/stropmodule.o Modules/_functoolsmodule.o Modules/_bisectmodule.o Modules/unicodedata.o Modules/_localemodule.o Modules/bufferedio.o Modules/bytesio.o Modules/fileio.o Modules/iobase.o Modules/_iomodule.o Modules/stringio.o Modules/textio.o Modules/fcntlmodule.o Modules/spwdmodule.o Modules/grpmodule.o Modules/selectmodule.o Modules/socketmodule.o Modules/timemodule.o Modules/md5module.o Modules/md5.o Modules/shamodule.o Modules/sha256module.o Modules/sha512module.o Modules/syslogmodule.o Modules/binascii.o Modules/cStringIO.o Modules/cPickle.o Modules/zlibmodule.o Modules/posixmodule.o Modules/errnomodule.o Modules/pwdmodule.o Modules/_sre.o Modules/_codecsmodule.o Modules/_weakref.o Modules/zipimport.o Modules/symtablemodule.o Modules/xxsubtype.o +MODLIBS= $(LOCALMODLIBS) $(BASEMODLIBS) + +# === Variables set by configure +VERSION= 2.7 +srcdir= .. +VPATH= .. +abs_srcdir= /build/buildd/python2.7-2.7.6/build-shared/.. +abs_builddir= /build/buildd/python2.7-2.7.6/build-shared +build= x86_64-unknown-linux-gnu +host= x86_64-unknown-linux-gnu + +CC= x86_64-linux-gnu-gcc -pthread +CXX= c++ -pthread +MAINCC= $(CC) +LINKCC= $(PURIFY) $(MAINCC) +AR= ar +RANLIB= ranlib +SVNVERSION= echo Unversioned directory +HGVERSION= +HGTAG= +HGBRANCH= + +GNULD= yes + +# Shell used by make (some versions default to the login shell, which is bad) +SHELL= /bin/sh + +# Use this to make a link between python$(VERSION) and python in $(BINDIR) +LN= ln + +# Portable install script (configure doesn't always guess right) +INSTALL= /usr/bin/install -c +INSTALL_PROGRAM=${INSTALL} +INSTALL_SCRIPT= ${INSTALL} +INSTALL_DATA= ${INSTALL} -m 644 +# Shared libraries must be installed with executable mode on some systems; +# rather than figuring out exactly which, we always give them executable mode. +# Also, making them read-only seems to be a good idea... +INSTALL_SHARED= ${INSTALL} -m 555 + +MKDIR_P= /bin/mkdir -p + +MAKESETUP= $(srcdir)/Modules/makesetup + +# Compiler options +OPT= -DNDEBUG -g -fwrapv -O2 -Wall -Wstrict-prototypes +BASECFLAGS= -fno-strict-aliasing +CONFIGURE_CFLAGS= -D_FORTIFY_SOURCE=2 -g -fstack-protector --param=ssp-buffer-size=4 -Wformat -Werror=format-security +CONFIGURE_CPPFLAGS= +CONFIGURE_LDFLAGS= -Wl,-Bsymbolic-functions -Wl,-z,relro +# Avoid assigning CFLAGS, LDFLAGS, etc. so users can use them on the +# command line to append to these values without stomping the pre-set +# values. +PY_CFLAGS= $(BASECFLAGS) $(OPT) $(CONFIGURE_CFLAGS) $(CFLAGS) $(EXTRA_CFLAGS) +# Both CPPFLAGS and LDFLAGS need to contain the shell's value for setup.py to +# be able to build extension modules using the directories specified in the +# environment variables +PY_CPPFLAGS= -I. -IInclude -I$(srcdir)/Include $(CONFIGURE_CPPFLAGS) $(CPPFLAGS) +PY_LDFLAGS= $(CONFIGURE_LDFLAGS) $(LDFLAGS) +LDLAST= +SGI_ABI= +CCSHARED= -fPIC +LINKFORSHARED= -Xlinker -export-dynamic -Wl,-O1 -Wl,-Bsymbolic-functions +ARFLAGS= rc +# Extra C flags added for building the interpreter object files. +CFLAGSFORSHARED=$(CCSHARED) +# C flags used for building the interpreter object files +PY_CORE_CFLAGS= $(PY_CFLAGS) $(PY_CPPFLAGS) $(CFLAGSFORSHARED) -DPy_BUILD_CORE + + +# Machine-dependent subdirectories +MACHDEP= linux2 + +# Multiarch directory (may be empty) +MULTIARCH= x86_64-linux-gnu + +# Multiarch directory (may be empty) +MULTIARCH= x86_64-linux-gnu + +# Install prefix for architecture-independent files +prefix= /usr + +# Install prefix for architecture-dependent files +exec_prefix= ${prefix} + +# Install prefix for data files +datarootdir= ${prefix}/share + +# Expanded directories +BINDIR= ${exec_prefix}/bin +LIBDIR= ${exec_prefix}/lib +MANDIR= ${datarootdir}/man +INCLUDEDIR= ${prefix}/include +CONFINCLUDEDIR= $(exec_prefix)/include +SCRIPTDIR= $(prefix)/lib + +# Detailed destination directories +BINLIBDEST= $(LIBDIR)/python$(VERSION) +LIBDEST= $(SCRIPTDIR)/python$(VERSION) +INCLUDEPY= $(INCLUDEDIR)/python$(VERSION)$(DEBUG_EXT) +CONFINCLUDEPY= $(CONFINCLUDEDIR)/python$(VERSION)$(DEBUG_EXT) +LIBP= $(LIBDIR)/python$(VERSION) + +# Symbols used for using shared libraries +SO= .so +LDSHARED= $(CC) -shared -Wl,-O1 -Wl,-Bsymbolic-functions $(PY_LDFLAGS) +BLDSHARED= $(CC) -shared -Wl,-O1 -Wl,-Bsymbolic-functions $(PY_LDFLAGS) $(PY_CFLAGS) +LDCXXSHARED= $(CXX) -shared -Wl,-O1 -Wl,-Bsymbolic-functions +DESTSHARED= $(BINLIBDEST)/lib-dynload + +# Executable suffix (.exe on Windows and Mac OS X) +EXE= +BUILDEXE= + +DEBUG_EXT= + +# Short name and location for Mac OS X Python framework +UNIVERSALSDK= +PYTHONFRAMEWORK= +PYTHONFRAMEWORKDIR= no-framework +PYTHONFRAMEWORKPREFIX= +PYTHONFRAMEWORKINSTALLDIR= +# Deployment target selected during configure, to be checked +# by distutils. The export statement is needed to ensure that the +# deployment target is active during build. +MACOSX_DEPLOYMENT_TARGET= +#export MACOSX_DEPLOYMENT_TARGET + +# Options to enable prebinding (for fast startup prior to Mac OS X 10.3) +OTHER_LIBTOOL_OPT= + +# Environment to run shared python without installed libraries +RUNSHARED= + +# Modes for directories, executables and data files created by the +# install process. Default to user-only-writable for all file types. +DIRMODE= 755 +EXEMODE= 755 +FILEMODE= 644 + +# configure script arguments +CONFIG_ARGS= '--enable-shared' '--prefix=/usr' '--enable-ipv6' '--enable-unicode=ucs4' '--with-dbmliborder=bdb:gdbm' '--with-system-expat' '--with-system-ffi' '--with-fpectl' 'CC=x86_64-linux-gnu-gcc' 'CFLAGS=-D_FORTIFY_SOURCE=2 -g -fstack-protector --param=ssp-buffer-size=4 -Wformat -Werror=format-security ' 'LDFLAGS=-Wl,-Bsymbolic-functions -Wl,-z,relro' + + +# Subdirectories with code +SRCDIRS= Parser Grammar Objects Python Modules Mac + +# Other subdirectories +SUBDIRSTOO= Include Lib Misc Demo + +# Files and directories to be distributed +CONFIGFILES= configure configure.ac acconfig.h pyconfig.h.in Makefile.pre.in +DISTFILES= README ChangeLog $(CONFIGFILES) +DISTDIRS= $(SUBDIRS) $(SUBDIRSTOO) Ext-dummy +DIST= $(DISTFILES) $(DISTDIRS) + + +LIBRARY= libpython$(VERSION)$(DEBUG_EXT).a +LDLIBRARY= libpython$(VERSION)$(DEBUG_EXT).so +BLDLIBRARY= -lpython$(VERSION)$(DEBUG_EXT) +DLLLIBRARY= +LDLIBRARYDIR= +INSTSONAME= libpython$(VERSION)$(DEBUG_EXT).so.1.0 + + +LIBS= -lpthread -ldl -lutil +LIBM= -lm +LIBC= +SYSLIBS= $(LIBM) $(LIBC) +SHLIBS= $(LIBS) + +THREADOBJ= Python/thread.o +DLINCLDIR= . +DYNLOADFILE= dynload_shlib.o +MACHDEP_OBJS= +LIBOBJDIR= Python/ +LIBOBJS= +UNICODE_OBJS= Objects/unicodeobject.o Objects/unicodectype.o + +PYTHON= python$(EXE) +BUILDPYTHON= python$(BUILDEXE) + +PYTHON_FOR_BUILD=./$(BUILDPYTHON) -E +_PYTHON_HOST_PLATFORM= +HOST_GNU_TYPE= x86_64-unknown-linux-gnu + +# Tcl and Tk config info from --with-tcltk-includes and -libs options +TCLTK_INCLUDES= +TCLTK_LIBS= + +# The task to run while instrument when building the profile-opt target +PROFILE_TASK= $(srcdir)/Tools/pybench/pybench.py -n 2 --with-gc --with-syscheck +#PROFILE_TASK= $(srcdir)/Lib/test/regrtest.py + +# === Definitions added by makesetup === + +LOCALMODLIBS= -L$(exec_prefix)/lib -lz +BASEMODLIBS= +GLHACK=-Dclear=__GLclear +PYTHONPATH=$(COREPYTHONPATH) +COREPYTHONPATH=$(DESTPATH)$(SITEPATH)$(TESTPATH)$(MACHDEPPATH)$(EXTRAMACHDEPPATH)$(TKPATH)$(OLDPATH) +OLDPATH=:lib-old +TKPATH=:lib-tk +EXTRAMACHDEPPATH= +MACHDEPPATH=:plat-$(MULTIARCH) +TESTPATH= +SITEPATH= +DESTPATH= +MACHDESTLIB=$(BINLIBDEST) +DESTLIB=$(LIBDEST) + + + +########################################################################## +# Modules +MODULE_OBJS= \ + Modules/config.o \ + Modules/getpath.o \ + Modules/main.o \ + Modules/gcmodule.o + +# Used of signalmodule.o is not available +SIGNAL_OBJS= + + +########################################################################## +# Grammar +GRAMMAR_H= Include/graminit.h +GRAMMAR_C= Python/graminit.c +GRAMMAR_INPUT= $(srcdir)/Grammar/Grammar + + +LIBFFI_INCLUDEDIR= + +########################################################################## +# Parser +PGEN= Parser/pgen$(EXE) + +PSRCS= \ + Parser/acceler.c \ + Parser/grammar1.c \ + Parser/listnode.c \ + Parser/node.c \ + Parser/parser.c \ + Parser/parsetok.c \ + Parser/bitset.c \ + Parser/metagrammar.c \ + Parser/firstsets.c \ + Parser/grammar.c \ + Parser/pgen.c + +POBJS= \ + Parser/acceler.o \ + Parser/grammar1.o \ + Parser/listnode.o \ + Parser/node.o \ + Parser/parser.o \ + Parser/parsetok.o \ + Parser/bitset.o \ + Parser/metagrammar.o \ + Parser/firstsets.o \ + Parser/grammar.o \ + Parser/pgen.o + +PARSER_OBJS= $(POBJS) Parser/myreadline.o Parser/tokenizer.o + +PGSRCS= \ + Objects/obmalloc.c \ + Python/mysnprintf.c \ + Python/pyctype.c \ + Parser/tokenizer_pgen.c \ + Parser/printgrammar.c \ + Parser/pgenmain.c + +PGOBJS= \ + Objects/obmalloc.o \ + Python/mysnprintf.o \ + Python/pyctype.o \ + Parser/tokenizer_pgen.o \ + Parser/printgrammar.o \ + Parser/pgenmain.o + +PARSER_HEADERS= \ + Parser/parser.h \ + Parser/tokenizer.h + +PGENSRCS= $(PSRCS) $(PGSRCS) +PGENOBJS= $(POBJS) $(PGOBJS) + +########################################################################## +# AST +AST_H_DIR= Include +AST_H= $(AST_H_DIR)/Python-ast.h +AST_C_DIR= Python +AST_C= $(AST_C_DIR)/Python-ast.c +AST_ASDL= $(srcdir)/Parser/Python.asdl + +ASDLGEN_FILES= $(srcdir)/Parser/asdl.py $(srcdir)/Parser/asdl_c.py +# XXX Note that a build now requires Python exist before the build starts +ASDLGEN= $(srcdir)/Parser/asdl_c.py + +########################################################################## +# Python +PYTHON_OBJS= \ + Python/_warnings.o \ + Python/Python-ast.o \ + Python/asdl.o \ + Python/ast.o \ + Python/bltinmodule.o \ + Python/ceval.o \ + Python/compile.o \ + Python/codecs.o \ + Python/errors.o \ + Python/frozen.o \ + Python/frozenmain.o \ + Python/future.o \ + Python/getargs.o \ + Python/getcompiler.o \ + Python/getcopyright.o \ + Python/getplatform.o \ + Python/getversion.o \ + Python/graminit.o \ + Python/import.o \ + Python/importdl.o \ + Python/marshal.o \ + Python/modsupport.o \ + Python/mystrtoul.o \ + Python/mysnprintf.o \ + Python/peephole.o \ + Python/pyarena.o \ + Python/pyctype.o \ + Python/pyfpe.o \ + Python/pymath.o \ + Python/pystate.o \ + Python/pythonrun.o \ + Python/random.o \ + Python/structmember.o \ + Python/symtable.o \ + Python/sysmodule.o \ + Python/traceback.o \ + Python/getopt.o \ + Python/pystrcmp.o \ + Python/pystrtod.o \ + Python/dtoa.o \ + Python/formatter_unicode.o \ + Python/formatter_string.o \ + Python/$(DYNLOADFILE) \ + $(LIBOBJS) \ + $(MACHDEP_OBJS) \ + $(THREADOBJ) + + +########################################################################## +# Objects +OBJECT_OBJS= \ + Objects/abstract.o \ + Objects/boolobject.o \ + Objects/bufferobject.o \ + Objects/bytes_methods.o \ + Objects/bytearrayobject.o \ + Objects/capsule.o \ + Objects/cellobject.o \ + Objects/classobject.o \ + Objects/cobject.o \ + Objects/codeobject.o \ + Objects/complexobject.o \ + Objects/descrobject.o \ + Objects/enumobject.o \ + Objects/exceptions.o \ + Objects/genobject.o \ + Objects/fileobject.o \ + Objects/floatobject.o \ + Objects/frameobject.o \ + Objects/funcobject.o \ + Objects/intobject.o \ + Objects/iterobject.o \ + Objects/listobject.o \ + Objects/longobject.o \ + Objects/dictobject.o \ + Objects/memoryobject.o \ + Objects/methodobject.o \ + Objects/moduleobject.o \ + Objects/object.o \ + Objects/obmalloc.o \ + Objects/rangeobject.o \ + Objects/setobject.o \ + Objects/sliceobject.o \ + Objects/stringobject.o \ + Objects/structseq.o \ + Objects/tupleobject.o \ + Objects/typeobject.o \ + Objects/weakrefobject.o \ + $(UNICODE_OBJS) + + +########################################################################## +# objects that get linked into the Python library +LIBRARY_OBJS= \ + Modules/getbuildinfo.o \ + $(PARSER_OBJS) \ + $(OBJECT_OBJS) \ + $(PYTHON_OBJS) \ + $(MODULE_OBJS) \ + $(SIGNAL_OBJS) \ + $(sort $(MODOBJS)) + +######################################################################### +# Rules + +# Default target +all: build_all +build_all: $(BUILDPYTHON) oldsharedmods sharedmods gdbhooks + +# Compile a binary with gcc profile guided optimization. +profile-opt: + @echo "Building with support for profile generation:" + $(MAKE) clean + $(MAKE) build_all_generate_profile + @echo "Running benchmark to generate profile data:" + $(MAKE) profile-removal + $(MAKE) run_profile_task + @echo "Rebuilding with profile guided optimizations:" + $(MAKE) clean + $(MAKE) build_all_use_profile + +build_all_generate_profile: + $(MAKE) all PY_CFLAGS="$(PY_CFLAGS) -fprofile-generate" LIBS="$(LIBS) -lgcov" + +run_profile_task: + : # FIXME: can't run for a cross build + -./$(BUILDPYTHON) $(PROFILE_TASK) + +build_all_use_profile: + $(MAKE) all PY_CFLAGS="$(PY_CFLAGS) -fprofile-use -fprofile-correction" + +coverage: + @echo "Building with support for coverage checking:" + $(MAKE) clean + $(MAKE) all PY_CFLAGS="$(PY_CFLAGS) -O0 -pg -fprofile-arcs -ftest-coverage" LIBS="$(LIBS) -lgcov" + + +# Build the interpreter +$(BUILDPYTHON): Modules/python.o $(LIBRARY) $(LDLIBRARY) + $(LINKCC) $(PY_LDFLAGS) $(PY_CFLAGS) $(LINKFORSHARED) -o $@ \ + Modules/python.o \ + -Wl,--whole-archive $(BLDLIBRARY) -Wl,--no-whole-archive $(LIBS) $(MODLIBS) $(SYSLIBS) $(LDLAST) + +platform: $(BUILDPYTHON) pybuilddir.txt + $(RUNSHARED) $(PYTHON_FOR_BUILD) -c 'import sys ; from sysconfig import get_platform ; print get_platform()+"-"+sys.version[0:3]' >platform + +# Create build directory and generate the sysconfig build-time data there. +# pybuilddir.txt contains the name of the build dir and is used for +# sys.path fixup -- see Modules/getpath.c. +pybuilddir.txt: $(BUILDPYTHON) + $(RUNSHARED) $(PYTHON_FOR_BUILD) -S -m sysconfig --generate-posix-vars + +# Build the shared modules +# Under GNU make, MAKEFLAGS are sorted and normalized; the 's' for +# -s, --silent or --quiet is always the first char. +# Under BSD make, MAKEFLAGS might be " -s -v x=y". +sharedmods: $(BUILDPYTHON) pybuilddir.txt + @case "$$MAKEFLAGS" in \ + *\ -s*|s*) quiet="-q";; \ + *) quiet="";; \ + esac; \ + $(RUNSHARED) CC='$(CC)' LDSHARED='$(BLDSHARED)' LDFLAGS='$(PY_LDFLAGS)' OPT='$(OPT)' \ + _TCLTK_INCLUDES='$(TCLTK_INCLUDES)' _TCLTK_LIBS='$(TCLTK_LIBS)' \ + $(PYTHON_FOR_BUILD) $(srcdir)/setup.py $$quiet build + +# Build static library +# avoid long command lines, same as LIBRARY_OBJS +$(LIBRARY): $(LIBRARY_OBJS) + -rm -f $@ + $(AR) $(ARFLAGS) $@ Modules/getbuildinfo.o + $(AR) $(ARFLAGS) $@ $(PARSER_OBJS) + $(AR) $(ARFLAGS) $@ $(OBJECT_OBJS) + $(AR) $(ARFLAGS) $@ $(PYTHON_OBJS) + $(AR) $(ARFLAGS) $@ $(MODULE_OBJS) $(SIGNAL_OBJS) + $(AR) $(ARFLAGS) $@ $(sort $(MODOBJS)) + $(RANLIB) $@ + +libpython$(VERSION)$(DEBUG_EXT).so: $(LIBRARY_OBJS) + if test $(INSTSONAME) != $(LDLIBRARY); then \ + $(BLDSHARED) $(PY_LDFLAGS) -Wl,-h$(INSTSONAME) -o $(INSTSONAME) $(LIBRARY_OBJS) $(MODLIBS) $(SHLIBS) $(LIBC) $(LIBM) $(LDLAST); \ + $(LN) -f $(INSTSONAME) $@; \ + else \ + $(BLDSHARED) $(PY_LDFLAGS) -o $@ $(LIBRARY_OBJS) $(MODLIBS) $(SHLIBS) $(LIBC) $(LIBM) $(LDLAST); \ + fi + +libpython$(VERSION).dylib: $(LIBRARY_OBJS) + $(CC) -dynamiclib -Wl,-single_module $(PY_LDFLAGS) -undefined dynamic_lookup -Wl,-install_name,$(prefix)/lib/libpython$(VERSION).dylib -Wl,-compatibility_version,$(VERSION) -Wl,-current_version,$(VERSION) -o $@ $(LIBRARY_OBJS) $(SHLIBS) $(LIBC) $(LIBM) $(LDLAST); \ + + +libpython$(VERSION).sl: $(LIBRARY_OBJS) + $(LDSHARED) $(PY_LDFLAGS) -o $@ $(LIBRARY_OBJS) $(MODLIBS) $(SHLIBS) $(LIBC) $(LIBM) $(LDLAST) + +# Copy up the gdb python hooks into a position where they can be automatically +# loaded by gdb during Lib/test/test_gdb.py +# +# Distributors are likely to want to install this somewhere else e.g. relative +# to the stripped DWARF data for the shared library. +gdbhooks: $(BUILDPYTHON)-gdb.py + +SRC_GDB_HOOKS=$(srcdir)/Tools/gdb/libpython.py +$(BUILDPYTHON)-gdb.py: $(SRC_GDB_HOOKS) + $(INSTALL_DATA) $(SRC_GDB_HOOKS) $(BUILDPYTHON)-gdb.py + +# This rule is here for OPENSTEP/Rhapsody/MacOSX. It builds a temporary +# minimal framework (not including the Lib directory and such) in the current +# directory. +RESSRCDIR=Mac/Resources/framework +$(PYTHONFRAMEWORKDIR)/Versions/$(VERSION)/$(PYTHONFRAMEWORK): \ + $(LIBRARY) \ + $(RESSRCDIR)/Info.plist + $(INSTALL) -d -m $(DIRMODE) $(PYTHONFRAMEWORKDIR)/Versions/$(VERSION) + $(CC) -o $(LDLIBRARY) $(LDFLAGS) -dynamiclib \ + -all_load $(LIBRARY) -Wl,-single_module \ + -install_name $(DESTDIR)$(PYTHONFRAMEWORKINSTALLDIR)/Versions/$(VERSION)/$(PYTHONFRAMEWORK) \ + -compatibility_version $(VERSION) \ + -current_version $(VERSION); + $(INSTALL) -d -m $(DIRMODE) \ + $(PYTHONFRAMEWORKDIR)/Versions/$(VERSION)/Resources/English.lproj + $(INSTALL_DATA) $(RESSRCDIR)/Info.plist \ + $(PYTHONFRAMEWORKDIR)/Versions/$(VERSION)/Resources/Info.plist + $(LN) -fsn $(VERSION) $(PYTHONFRAMEWORKDIR)/Versions/Current + $(LN) -fsn Versions/Current/$(PYTHONFRAMEWORK) $(PYTHONFRAMEWORKDIR)/$(PYTHONFRAMEWORK) + $(LN) -fsn Versions/Current/Headers $(PYTHONFRAMEWORKDIR)/Headers + $(LN) -fsn Versions/Current/Resources $(PYTHONFRAMEWORKDIR)/Resources + +# This rule builds the Cygwin Python DLL and import library if configured +# for a shared core library; otherwise, this rule is a noop. +$(DLLLIBRARY) libpython$(VERSION).dll.a: $(LIBRARY_OBJS) + if test -n "$(DLLLIBRARY)"; then \ + $(LDSHARED) $(PY_LDFLAGS) -Wl,--out-implib=$@ -o $(DLLLIBRARY) $^ \ + $(LIBS) $(MODLIBS) $(SYSLIBS) $(LDLAST); \ + else true; \ + fi + + +oldsharedmods: $(SHAREDMODS) + + +Makefile Modules/config.c: Makefile.pre \ + $(srcdir)/Modules/config.c.in \ + $(MAKESETUP) \ + Modules/Setup.config \ + Modules/Setup \ + Modules/Setup.local + $(SHELL) $(MAKESETUP) -c $(srcdir)/Modules/config.c.in \ + -s Modules \ + Modules/Setup.config \ + Modules/Setup.local \ + Modules/Setup + @mv config.c Modules + @echo "The Makefile was updated, you may need to re-run make." + +Python/dynload_shlib.o: $(srcdir)/Python/dynload_shlib.c Makefile + $(CC) -c $(PY_CORE_CFLAGS) \ + $(if $(MULTIARCH),-DMULTIARCH='"$(MULTIARCH)"') \ + -o $@ $(srcdir)/Python/dynload_shlib.c + +Modules/Setup: $(srcdir)/Modules/Setup.dist + @if test -f Modules/Setup; then \ + echo "-----------------------------------------------"; \ + echo "Modules/Setup.dist is newer than Modules/Setup;"; \ + echo "check to make sure you have all the updates you"; \ + echo "need in your Modules/Setup file."; \ + echo "Usually, copying Modules/Setup.dist to Modules/Setup will work."; \ + echo "-----------------------------------------------"; \ + fi + +############################################################################ +# Special rules for object files + +Modules/getbuildinfo.o: $(PARSER_OBJS) \ + $(OBJECT_OBJS) \ + $(PYTHON_OBJS) \ + $(MODULE_OBJS) \ + $(SIGNAL_OBJS) \ + $(MODOBJS) \ + $(srcdir)/Modules/getbuildinfo.c + $(CC) -c $(PY_CORE_CFLAGS) \ + -DSVNVERSION="\"`LC_ALL=C $(SVNVERSION)`\"" \ + -DHGVERSION="\"`LC_ALL=C $(HGVERSION)`\"" \ + -DHGTAG="\"`LC_ALL=C $(HGTAG)`\"" \ + -DHGBRANCH="\"`LC_ALL=C $(HGBRANCH)`\"" \ + -o $@ $(srcdir)/Modules/getbuildinfo.c + +Modules/getpath.o: $(srcdir)/Modules/getpath.c Makefile + $(CC) -c $(PY_CORE_CFLAGS) -DPYTHONPATH='"$(PYTHONPATH)"' \ + -DPREFIX='"$(prefix)"' \ + -DEXEC_PREFIX='"$(exec_prefix)"' \ + -DVERSION='"$(VERSION)"' \ + -DVPATH='"$(VPATH)"' \ + -o $@ $(srcdir)/Modules/getpath.c + +Modules/python.o: $(srcdir)/Modules/python.c + $(MAINCC) -c $(PY_CORE_CFLAGS) -o $@ $(srcdir)/Modules/python.c + +Modules/posixmodule.o: $(srcdir)/Modules/posixmodule.c $(srcdir)/Modules/posixmodule.h + +Modules/grpmodule.o: $(srcdir)/Modules/grpmodule.c $(srcdir)/Modules/posixmodule.h + +Modules/pwdmodule.o: $(srcdir)/Modules/pwdmodule.c $(srcdir)/Modules/posixmodule.h + +$(GRAMMAR_H): $(GRAMMAR_INPUT) $(PGENSRCS) + @$(MKDIR_P) Include + $(MAKE) $(PGEN) + $(PGEN) $(GRAMMAR_INPUT) $(GRAMMAR_H) $(GRAMMAR_C) +$(GRAMMAR_C): $(GRAMMAR_H) $(GRAMMAR_INPUT) $(PGENSRCS) + $(MAKE) $(GRAMMAR_H) + touch $(GRAMMAR_C) + +$(PGEN): $(PGENOBJS) + $(CC) $(OPT) $(PY_LDFLAGS) $(PGENOBJS) $(LIBS) -o $(PGEN) + +Parser/grammar.o: $(srcdir)/Parser/grammar.c \ + $(srcdir)/Include/token.h \ + $(srcdir)/Include/grammar.h +Parser/metagrammar.o: $(srcdir)/Parser/metagrammar.c + +Parser/tokenizer_pgen.o: $(srcdir)/Parser/tokenizer.c + +Parser/pgenmain.o: $(srcdir)/Include/parsetok.h + +$(AST_H): $(AST_ASDL) $(ASDLGEN_FILES) + $(MKDIR_P) $(AST_H_DIR) + $(ASDLGEN) -h $(AST_H_DIR) $(AST_ASDL) + +$(AST_C): $(AST_ASDL) $(ASDLGEN_FILES) + $(MKDIR_P) $(AST_C_DIR) + $(ASDLGEN) -c $(AST_C_DIR) $(AST_ASDL) + +Python/compile.o Python/symtable.o Python/ast.o: $(GRAMMAR_H) $(AST_H) + +Python/getplatform.o: $(srcdir)/Python/getplatform.c + $(CC) -c $(PY_CORE_CFLAGS) -DPLATFORM='"$(MACHDEP)"' -o $@ $(srcdir)/Python/getplatform.c + +Python/importdl.o: $(srcdir)/Python/importdl.c + $(CC) -c $(PY_CORE_CFLAGS) -I$(DLINCLDIR) -o $@ $(srcdir)/Python/importdl.c + +Objects/unicodectype.o: $(srcdir)/Objects/unicodectype.c \ + $(srcdir)/Objects/unicodetype_db.h + +STRINGLIB_HEADERS= \ + $(srcdir)/Include/bytes_methods.h \ + $(srcdir)/Objects/stringlib/count.h \ + $(srcdir)/Objects/stringlib/ctype.h \ + $(srcdir)/Objects/stringlib/fastsearch.h \ + $(srcdir)/Objects/stringlib/find.h \ + $(srcdir)/Objects/stringlib/formatter.h \ + $(srcdir)/Objects/stringlib/partition.h \ + $(srcdir)/Objects/stringlib/split.h \ + $(srcdir)/Objects/stringlib/stringdefs.h \ + $(srcdir)/Objects/stringlib/string_format.h \ + $(srcdir)/Objects/stringlib/transmogrify.h \ + $(srcdir)/Objects/stringlib/unicodedefs.h \ + $(srcdir)/Objects/stringlib/localeutil.h + +Objects/unicodeobject.o: $(srcdir)/Objects/unicodeobject.c \ + $(STRINGLIB_HEADERS) + +Objects/bytearrayobject.o: $(srcdir)/Objects/bytearrayobject.c \ + $(STRINGLIB_HEADERS) + +Objects/stringobject.o: $(srcdir)/Objects/stringobject.c \ + $(STRINGLIB_HEADERS) + +Python/formatter_unicode.o: $(srcdir)/Python/formatter_unicode.c \ + $(STRINGLIB_HEADERS) + +Python/formatter_string.o: $(srcdir)/Python/formatter_string.c \ + $(STRINGLIB_HEADERS) + +############################################################################ +# Header files + +PYTHON_HEADERS= \ + Include/Python-ast.h \ + Include/Python.h \ + Include/abstract.h \ + Include/asdl.h \ + Include/ast.h \ + Include/bitset.h \ + Include/boolobject.h \ + Include/bytearrayobject.h \ + Include/bytes_methods.h \ + Include/bytesobject.h \ + Include/bufferobject.h \ + Include/cellobject.h \ + Include/ceval.h \ + Include/classobject.h \ + Include/cobject.h \ + Include/code.h \ + Include/codecs.h \ + Include/compile.h \ + Include/complexobject.h \ + Include/descrobject.h \ + Include/dictobject.h \ + Include/dtoa.h \ + Include/enumobject.h \ + Include/errcode.h \ + Include/eval.h \ + Include/fileobject.h \ + Include/floatobject.h \ + Include/frameobject.h \ + Include/funcobject.h \ + Include/genobject.h \ + Include/import.h \ + Include/intobject.h \ + Include/intrcheck.h \ + Include/iterobject.h \ + Include/listobject.h \ + Include/longintrepr.h \ + Include/longobject.h \ + Include/marshal.h \ + Include/memoryobject.h \ + Include/metagrammar.h \ + Include/methodobject.h \ + Include/modsupport.h \ + Include/moduleobject.h \ + Include/node.h \ + Include/object.h \ + Include/objimpl.h \ + Include/opcode.h \ + Include/osdefs.h \ + Include/parsetok.h \ + Include/patchlevel.h \ + Include/pgen.h \ + Include/pgenheaders.h \ + Include/pyarena.h \ + Include/pycapsule.h \ + Include/pyctype.h \ + Include/pydebug.h \ + Include/pyerrors.h \ + Include/pyfpe.h \ + Include/pymath.h \ + Include/pygetopt.h \ + Include/pymem.h \ + Include/pyport.h \ + Include/pystate.h \ + Include/pystrcmp.h \ + Include/pystrtod.h \ + Include/pythonrun.h \ + Include/pythread.h \ + Include/rangeobject.h \ + Include/setobject.h \ + Include/sliceobject.h \ + Include/stringobject.h \ + Include/structmember.h \ + Include/structseq.h \ + Include/symtable.h \ + Include/sysmodule.h \ + Include/traceback.h \ + Include/tupleobject.h \ + Include/ucnhash.h \ + Include/unicodeobject.h \ + Include/warnings.h \ + Include/weakrefobject.h \ + pyconfig.h \ + $(PARSER_HEADERS) \ + $(AST_H) + +$(LIBRARY_OBJS) $(MODOBJS) Modules/python.o: $(PYTHON_HEADERS) + + +###################################################################### + +# Test the interpreter (twice, once without .pyc files, once with) +# In the past, we've had problems where bugs in the marshalling or +# elsewhere caused bytecode read from .pyc files to behave differently +# than bytecode generated directly from a .py source file. Sometimes +# the bytecode read from a .pyc file had the bug, sometimes the directly +# generated bytecode. This is sometimes a very shy bug needing a lot of +# sample data. + +TESTOPTS= -l $(EXTRATESTOPTS) +TESTPROG= $(srcdir)/Lib/test/regrtest.py +TESTPYTHON= $(RUNSHARED) ./$(BUILDPYTHON) -Wd -3 -E -tt $(TESTPYTHONOPTS) +test: all platform + -find $(srcdir)/Lib -name '*.py[co]' -print | xargs rm -f + -$(TESTPYTHON) $(TESTPROG) $(TESTOPTS) + $(TESTPYTHON) $(TESTPROG) $(TESTOPTS) + +testall: all platform + -find $(srcdir)/Lib -name '*.py[co]' -print | xargs rm -f + $(TESTPYTHON) $(srcdir)/Lib/compileall.py + -find $(srcdir)/Lib -name '*.py[co]' -print | xargs rm -f + -$(TESTPYTHON) $(TESTPROG) -uall $(TESTOPTS) + $(TESTPYTHON) $(TESTPROG) -uall $(TESTOPTS) + +# Run the unitests for both architectures in a Universal build on OSX +# Must be run on an Intel box. +testuniversal: all platform + if [ `arch` != 'i386' ];then \ + echo "This can only be used on OSX/i386" ;\ + exit 1 ;\ + fi + -find $(srcdir)/Lib -name '*.py[co]' -print | xargs rm -f + -$(TESTPYTHON) $(TESTPROG) -uall $(TESTOPTS) + $(TESTPYTHON) $(TESTPROG) -uall $(TESTOPTS) + $(RUNSHARED) /usr/libexec/oah/translate ./$(BUILDPYTHON) -E -tt $(TESTPROG) -uall $(TESTOPTS) + + +# Like testall, but with a single pass only +# run an optional script to include some information about the build environment +buildbottest: all platform + -@if which pybuildbot.identify >/dev/null 2>&1; then \ + pybuildbot.identify "CC='$(CC)'" "CXX='$(CXX)'"; \ + fi + $(TESTPYTHON) -R $(TESTPROG) -uall -rwW $(TESTOPTS) + +QUICKTESTOPTS= $(TESTOPTS) -x test_subprocess test_io test_lib2to3 \ + test_multibytecodec test_urllib2_localnet test_itertools \ + test_multiprocessing test_mailbox test_socket test_poll \ + test_select test_zipfile +quicktest: all platform + -find $(srcdir)/Lib -name '*.py[co]' -print | xargs rm -f + -$(TESTPYTHON) $(TESTPROG) $(QUICKTESTOPTS) + $(TESTPYTHON) $(TESTPROG) $(QUICKTESTOPTS) + +MEMTESTOPTS= $(QUICKTESTOPTS) -x test_dl test___all__ test_fork1 \ + test_longexp +memtest: all platform + -rm -f $(srcdir)/Lib/test/*.py[co] + -$(TESTPYTHON) $(TESTPROG) $(MEMTESTOPTS) + $(TESTPYTHON) $(TESTPROG) $(MEMTESTOPTS) + +# Install everything +install: altinstall bininstall maninstall + +# Install almost everything without disturbing previous versions +altinstall: altbininstall libinstall inclinstall \ + libainstall altmaninstall \ + sharedinstall oldsharedinstall + +# Install shared libraries enabled by Setup +DESTDIRS= $(exec_prefix) $(LIBDIR) $(BINLIBDEST) $(DESTSHARED) + +oldsharedinstall: $(DESTSHARED) $(SHAREDMODS) + @for i in X $(SHAREDMODS); do \ + if test $$i != X; then \ + echo $(INSTALL_SHARED) $$i $(DESTSHARED)/`basename $$i`; \ + $(INSTALL_SHARED) $$i $(DESTDIR)$(DESTSHARED)/`basename $$i`; \ + fi; \ + done + +$(DESTSHARED): + @for i in $(DESTDIRS); \ + do \ + if test ! -d $(DESTDIR)$$i; then \ + echo "Creating directory $$i"; \ + $(INSTALL) -d -m $(DIRMODE) $(DESTDIR)$$i; \ + else true; \ + fi; \ + done + + +# Install the interpreter by creating a symlink chain: +# $(PYTHON) -> python2 -> python$(VERSION)) +# Also create equivalent chains for other installed files +bininstall: altbininstall + -if test -f $(DESTDIR)$(BINDIR)/$(PYTHON) -o -h $(DESTDIR)$(BINDIR)/$(PYTHON); \ + then rm -f $(DESTDIR)$(BINDIR)/$(PYTHON); \ + else true; \ + fi + (cd $(DESTDIR)$(BINDIR); $(LN) -s python2$(EXE) $(PYTHON)) + -rm -f $(DESTDIR)$(BINDIR)/python2$(EXE) + (cd $(DESTDIR)$(BINDIR); $(LN) -s python$(VERSION)$(EXE) python2$(EXE)) + -rm -f $(DESTDIR)$(BINDIR)/python2-config + (cd $(DESTDIR)$(BINDIR); $(LN) -s python$(VERSION)-config python2-config) + -rm -f $(DESTDIR)$(BINDIR)/python-config + (cd $(DESTDIR)$(BINDIR); $(LN) -s python2-config python-config) + -test -d $(DESTDIR)$(LIBPC) || $(INSTALL) -d -m $(DIRMODE) $(DESTDIR)$(LIBPC) + -rm -f $(DESTDIR)$(LIBPC)/python2.pc + (cd $(DESTDIR)$(LIBPC); $(LN) -s python-$(VERSION).pc python2.pc) + -rm -f $(DESTDIR)$(LIBPC)/python.pc + (cd $(DESTDIR)$(LIBPC); $(LN) -s python2.pc python.pc) + +# Install the interpreter with $(VERSION) affixed +# This goes into $(exec_prefix) +altbininstall: $(BUILDPYTHON) + @for i in $(BINDIR) $(LIBDIR); \ + do \ + if test ! -d $(DESTDIR)$$i; then \ + echo "Creating directory $$i"; \ + $(INSTALL) -d -m $(DIRMODE) $(DESTDIR)$$i; \ + else true; \ + fi; \ + done + $(INSTALL_PROGRAM) $(BUILDPYTHON) $(DESTDIR)$(BINDIR)/python$(VERSION)$(EXE) + if test -f $(LDLIBRARY); then \ + if test -n "$(DLLLIBRARY)" ; then \ + $(INSTALL_SHARED) $(DLLLIBRARY) $(DESTDIR)$(BINDIR); \ + else \ + $(INSTALL_SHARED) $(LDLIBRARY) $(DESTDIR)$(LIBDIR)/$(INSTSONAME); \ + if test $(LDLIBRARY) != $(INSTSONAME); then \ + (cd $(DESTDIR)$(LIBDIR); $(LN) -sf $(INSTSONAME) $(LDLIBRARY)) \ + fi \ + fi; \ + else true; \ + fi + +# Install the versioned manual page +altmaninstall: + @for i in $(MANDIR) $(MANDIR)/man1; \ + do \ + if test ! -d $(DESTDIR)$$i; then \ + echo "Creating directory $$i"; \ + $(INSTALL) -d -m $(DIRMODE) $(DESTDIR)$$i; \ + else true; \ + fi; \ + done + $(INSTALL_DATA) $(srcdir)/Misc/python.man \ + $(DESTDIR)$(MANDIR)/man1/python$(VERSION).1 + +# Install the unversioned manual pages +maninstall: altmaninstall + -rm -f $(DESTDIR)$(MANDIR)/man1/python2.1 + (cd $(DESTDIR)$(MANDIR)/man1; $(LN) -s python$(VERSION).1 python2.1) + -rm -f $(DESTDIR)$(MANDIR)/man1/python.1 + (cd $(DESTDIR)$(MANDIR)/man1; $(LN) -s python2.1 python.1) + +# Install the library +PLATDIR= plat-$(MULTIARCH) +EXTRAPLATDIR= +EXTRAMACHDEPPATH= +MACHDEPS= $(PLATDIR) $(EXTRAPLATDIR) +XMLLIBSUBDIRS= xml xml/dom xml/etree xml/parsers xml/sax +PLATMACDIRS= plat-mac plat-mac/Carbon plat-mac/lib-scriptpackages \ + plat-mac/lib-scriptpackages/_builtinSuites \ + plat-mac/lib-scriptpackages/CodeWarrior \ + plat-mac/lib-scriptpackages/Explorer \ + plat-mac/lib-scriptpackages/Finder \ + plat-mac/lib-scriptpackages/Netscape \ + plat-mac/lib-scriptpackages/StdSuites \ + plat-mac/lib-scriptpackages/SystemEvents \ + plat-mac/lib-scriptpackages/Terminal +PLATMACPATH=:plat-mac:plat-mac/lib-scriptpackages +LIBSUBDIRS= lib-tk lib-tk/test lib-tk/test/test_tkinter \ + lib-tk/test/test_ttk site-packages test test/audiodata test/data \ + test/cjkencodings test/decimaltestdata test/xmltestdata \ + test/imghdrdata \ + test/subprocessdata \ + test/tracedmodules \ + encodings compiler hotshot \ + email email/mime email/test email/test/data \ + json json/tests \ + sqlite3 sqlite3/test \ + logging bsddb bsddb/test csv importlib wsgiref \ + lib2to3 lib2to3/fixes lib2to3/pgen2 lib2to3/tests \ + lib2to3/tests/data lib2to3/tests/data/fixers lib2to3/tests/data/fixers/myfixes \ + ctypes ctypes/test ctypes/macholib \ + idlelib idlelib/Icons idlelib/idle_test \ + distutils distutils/command distutils/tests $(XMLLIBSUBDIRS) \ + multiprocessing multiprocessing/dummy \ + unittest unittest/test \ + lib-old \ + curses pydoc_data $(MACHDEPS) +libinstall: build_all $(srcdir)/Lib/$(PLATDIR) $(srcdir)/Modules/xxmodule.c + @for i in $(SCRIPTDIR) $(LIBDEST); \ + do \ + if test ! -d $(DESTDIR)$$i; then \ + echo "Creating directory $$i"; \ + $(INSTALL) -d -m $(DIRMODE) $(DESTDIR)$$i; \ + else true; \ + fi; \ + done + @for d in $(LIBSUBDIRS); \ + do \ + a=$(srcdir)/Lib/$$d; \ + if test ! -d $$a; then continue; else true; fi; \ + b=$(LIBDEST)/$$d; \ + if test ! -d $(DESTDIR)$$b; then \ + echo "Creating directory $$b"; \ + $(INSTALL) -d -m $(DIRMODE) $(DESTDIR)$$b; \ + else true; \ + fi; \ + done + @for i in $(srcdir)/Lib/*.py `cat pybuilddir.txt`/_sysconfigdata.py $(srcdir)/Lib/*.doc $(srcdir)/Lib/*.egg-info ; \ + do \ + if test -x $$i; then \ + $(INSTALL_SCRIPT) $$i $(DESTDIR)$(LIBDEST); \ + echo $(INSTALL_SCRIPT) $$i $(LIBDEST); \ + else \ + $(INSTALL_DATA) $$i $(DESTDIR)$(LIBDEST); \ + echo $(INSTALL_DATA) $$i $(LIBDEST); \ + fi; \ + done + @for d in $(LIBSUBDIRS); \ + do \ + a=$(srcdir)/Lib/$$d; \ + if test ! -d $$a; then continue; else true; fi; \ + if test `ls $$a | wc -l` -lt 1; then continue; fi; \ + b=$(LIBDEST)/$$d; \ + for i in $$a/*; \ + do \ + case $$i in \ + *CVS) ;; \ + *.py[co]) ;; \ + *.orig) ;; \ + *~) ;; \ + *) \ + if test -d $$i; then continue; fi; \ + if test -x $$i; then \ + echo $(INSTALL_SCRIPT) $$i $$b; \ + $(INSTALL_SCRIPT) $$i $(DESTDIR)$$b; \ + else \ + echo $(INSTALL_DATA) $$i $$b; \ + $(INSTALL_DATA) $$i $(DESTDIR)$$b; \ + fi;; \ + esac; \ + done; \ + done + $(INSTALL_DATA) $(srcdir)/LICENSE $(DESTDIR)$(LIBDEST)/LICENSE.txt + if test -d $(DESTDIR)$(LIBDEST)/distutils/tests; then \ + $(INSTALL_DATA) $(srcdir)/Modules/xxmodule.c \ + $(DESTDIR)$(LIBDEST)/distutils/tests ; \ + fi + PYTHONPATH=$(DESTDIR)$(LIBDEST) $(RUNSHARED) \ + $(PYTHON_FOR_BUILD) -Wi -tt $(DESTDIR)$(LIBDEST)/compileall.py \ + -d $(LIBDEST) -f \ + -x 'bad_coding|badsyntax|site-packages|lib2to3/tests/data' \ + $(DESTDIR)$(LIBDEST) + PYTHONPATH=$(DESTDIR)$(LIBDEST) $(RUNSHARED) \ + $(PYTHON_FOR_BUILD) -Wi -tt -O $(DESTDIR)$(LIBDEST)/compileall.py \ + -d $(LIBDEST) -f \ + -x 'bad_coding|badsyntax|site-packages|lib2to3/tests/data' \ + $(DESTDIR)$(LIBDEST) + -PYTHONPATH=$(DESTDIR)$(LIBDEST) $(RUNSHARED) \ + $(PYTHON_FOR_BUILD) -Wi -t $(DESTDIR)$(LIBDEST)/compileall.py \ + -d $(LIBDEST)/site-packages -f \ + -x badsyntax $(DESTDIR)$(LIBDEST)/site-packages + -PYTHONPATH=$(DESTDIR)$(LIBDEST) $(RUNSHARED) \ + $(PYTHON_FOR_BUILD) -Wi -t -O $(DESTDIR)$(LIBDEST)/compileall.py \ + -d $(LIBDEST)/site-packages -f \ + -x badsyntax $(DESTDIR)$(LIBDEST)/site-packages + -PYTHONPATH=$(DESTDIR)$(LIBDEST) $(RUNSHARED) \ + $(PYTHON_FOR_BUILD) -m lib2to3.pgen2.driver $(DESTDIR)$(LIBDEST)/lib2to3/Grammar.txt + -PYTHONPATH=$(DESTDIR)$(LIBDEST) $(RUNSHARED) \ + $(PYTHON_FOR_BUILD) -m lib2to3.pgen2.driver $(DESTDIR)$(LIBDEST)/lib2to3/PatternGrammar.txt + +# Create the PLATDIR source directory, if one wasn't distributed.. +$(srcdir)/Lib/$(PLATDIR): + mkdir $(srcdir)/Lib/$(PLATDIR) + cp $(srcdir)/Lib/plat-generic/regen $(srcdir)/Lib/$(PLATDIR)/regen + export PATH; PATH="`pwd`:$$PATH"; \ + export PYTHONPATH; PYTHONPATH="$(srcdir)/Lib:$(abs_builddir)/`cat pybuilddir.txt`"; \ + export DYLD_FRAMEWORK_PATH; DYLD_FRAMEWORK_PATH="`pwd`"; \ + export EXE; EXE="$(BUILDEXE)"; \ + if [ -n "$(MULTIARCH)" ]; then export MULTIARCH; MULTIARCH=$(MULTIARCH); fi; \ + export PYTHON_FOR_BUILD; \ + if [ "$(build)" = "$(host)" ]; then \ + PYTHON_FOR_BUILD="$(BUILDPYTHON)"; \ + else \ + PYTHON_FOR_BUILD="$(PYTHON_FOR_BUILD)"; \ + fi; \ + cd $(srcdir)/Lib/$(PLATDIR); $(RUNSHARED) ./regen + +python-config: $(srcdir)/Misc/python-config.in + # Substitution happens here, as the completely-expanded BINDIR + # is not available in configure + sed -e "s,@EXENAME@,$(BINDIR)/python$(VERSION)$(EXE)," < $(srcdir)/Misc/python-config.in >python-config + # Replace makefile compat. variable references with shell script compat. ones; $(VAR) -> ${VAR} + sed -e "s,\$$(\([A-Za-z0-9_]*\)),\$$\{\1\},g" < Misc/python-config.sh >python-config.sh + +# Install the include files +INCLDIRSTOMAKE=$(INCLUDEDIR) $(CONFINCLUDEDIR) $(INCLUDEPY) $(CONFINCLUDEPY) +inclinstall: + @for i in $(INCLDIRSTOMAKE); \ + do \ + if test ! -d $(DESTDIR)$$i; then \ + echo "Creating directory $$i"; \ + $(INSTALL) -d -m $(DIRMODE) $(DESTDIR)$$i; \ + else true; \ + fi; \ + done + @for i in $(srcdir)/Include/*.h; \ + do \ + echo $(INSTALL_DATA) $$i $(INCLUDEPY); \ + $(INSTALL_DATA) $$i $(DESTDIR)$(INCLUDEPY); \ + done + $(INSTALL_DATA) pyconfig.h $(DESTDIR)$(CONFINCLUDEPY)/pyconfig.h + +# Install the library and miscellaneous stuff needed for extending/embedding +# This goes into $(exec_prefix)$(DEBUG_EXT) +LIBPL= $(LIBP)/config-$(MULTIARCH)$(DEBUG_EXT) + +# pkgconfig directory +LIBPC= $(LIBDIR)/$(MULTIARCH)/pkgconfig + +libainstall: all python-config + @for i in $(LIBDIR) $(LIBP) $(LIBPL) $(LIBPC); \ + do \ + if test ! -d $(DESTDIR)$$i; then \ + echo "Creating directory $$i"; \ + $(INSTALL) -d -m $(DIRMODE) $(DESTDIR)$$i; \ + else true; \ + fi; \ + done + @if test -d $(LIBRARY); then :; else \ + if test "$(PYTHONFRAMEWORKDIR)" = no-framework; then \ + if test "$(SO)" = .dll; then \ + $(INSTALL_DATA) $(LDLIBRARY) $(DESTDIR)$(LIBPL) ; \ + else \ + $(INSTALL_DATA) $(LIBRARY) $(DESTDIR)$(LIBPL)/$(LIBRARY) ; \ + $(RANLIB) $(DESTDIR)$(LIBPL)/$(LIBRARY) ; \ + fi; \ + else \ + echo Skip install of $(LIBRARY) - use make frameworkinstall; \ + fi; \ + fi + $(INSTALL_DATA) Modules/config.c $(DESTDIR)$(LIBPL)/config.c + $(INSTALL_DATA) Modules/python.o $(DESTDIR)$(LIBPL)/python.o + $(INSTALL_DATA) $(srcdir)/Modules/config.c.in $(DESTDIR)$(LIBPL)/config.c.in + $(INSTALL_DATA) Makefile $(DESTDIR)$(LIBPL)/Makefile + $(INSTALL_DATA) Modules/Setup $(DESTDIR)$(LIBPL)/Setup + $(INSTALL_DATA) Modules/Setup.local $(DESTDIR)$(LIBPL)/Setup.local + $(INSTALL_DATA) Modules/Setup.config $(DESTDIR)$(LIBPL)/Setup.config + $(INSTALL_DATA) Misc/python.pc $(DESTDIR)$(LIBPC)/python-$(VERSION).pc + $(INSTALL_SCRIPT) $(srcdir)/Modules/makesetup $(DESTDIR)$(LIBPL)/makesetup + $(INSTALL_SCRIPT) $(srcdir)/install-sh $(DESTDIR)$(LIBPL)/install-sh + $(INSTALL_SCRIPT) python-config $(DESTDIR)$(BINDIR)/python$(VERSION)-config + rm python-config + $(INSTALL_SCRIPT) python-config.sh $(DESTDIR)$(BINDIR)/python-config.sh + @if [ -s Modules/python.exp -a \ + "`echo $(MACHDEP) | sed 's/^\(...\).*/\1/'`" = "aix" ]; then \ + echo; echo "Installing support files for building shared extension modules on AIX:"; \ + $(INSTALL_DATA) Modules/python.exp \ + $(DESTDIR)$(LIBPL)/python.exp; \ + echo; echo "$(LIBPL)/python.exp"; \ + $(INSTALL_SCRIPT) $(srcdir)/Modules/makexp_aix \ + $(DESTDIR)$(LIBPL)/makexp_aix; \ + echo "$(LIBPL)/makexp_aix"; \ + $(INSTALL_SCRIPT) $(srcdir)/Modules/ld_so_aix \ + $(DESTDIR)$(LIBPL)/ld_so_aix; \ + echo "$(LIBPL)/ld_so_aix"; \ + echo; echo "See Misc/AIX-NOTES for details."; \ + else true; \ + fi + @case "$(MACHDEP)" in beos*) \ + echo; echo "Installing support files for building shared extension modules on BeOS:"; \ + $(INSTALL_DATA) Misc/BeOS-NOTES $(DESTDIR)$(LIBPL)/README; \ + echo; echo "$(LIBPL)/README"; \ + $(INSTALL_SCRIPT) Modules/ar_beos $(DESTDIR)$(LIBPL)/ar_beos; \ + echo "$(LIBPL)/ar_beos"; \ + $(INSTALL_SCRIPT) Modules/ld_so_beos $(DESTDIR)$(LIBPL)/ld_so_beos; \ + echo "$(LIBPL)/ld_so_beos"; \ + echo; echo "See Misc/BeOS-NOTES for details."; \ + ;; \ + esac + +# Install the dynamically loadable modules +# This goes into $(exec_prefix) +sharedinstall: sharedmods + $(RUNSHARED) $(PYTHON_FOR_BUILD) $(srcdir)/setup.py install \ + --prefix=$(prefix) \ + --install-scripts=$(BINDIR) \ + --install-platlib=$(DESTSHARED) \ + --root=$(DESTDIR)/ + -rm $(DESTDIR)$(DESTSHARED)/_sysconfigdata.py* + +# Here are a couple of targets for MacOSX again, to install a full +# framework-based Python. frameworkinstall installs everything, the +# subtargets install specific parts. Much of the actual work is offloaded to +# the Makefile in Mac +# +# +# This target is here for backward compatiblity, previous versions of Python +# hadn't integrated framework installation in the normal install process. +frameworkinstall: install + +# On install, we re-make the framework +# structure in the install location, /Library/Frameworks/ or the argument to +# --enable-framework. If --enable-framework has been specified then we have +# automatically set prefix to the location deep down in the framework, so we +# only have to cater for the structural bits of the framework. + +frameworkinstallframework: frameworkinstallstructure install frameworkinstallmaclib + +frameworkinstallstructure: $(LDLIBRARY) + @if test "$(PYTHONFRAMEWORKDIR)" = no-framework; then \ + echo Not configured with --enable-framework; \ + exit 1; \ + else true; \ + fi + @for i in $(prefix)/Resources/English.lproj $(prefix)/lib; do\ + if test ! -d $(DESTDIR)$$i; then \ + echo "Creating directory $(DESTDIR)$$i"; \ + $(INSTALL) -d -m $(DIRMODE) $(DESTDIR)$$i; \ + else true; \ + fi; \ + done + $(LN) -fsn include/python$(VERSION) $(DESTDIR)$(prefix)/Headers + sed 's/%VERSION%/'"`$(RUNSHARED) ./$(BUILDPYTHON) -c 'import platform; print platform.python_version()'`"'/g' < $(RESSRCDIR)/Info.plist > $(DESTDIR)$(prefix)/Resources/Info.plist + $(LN) -fsn $(VERSION) $(DESTDIR)$(PYTHONFRAMEWORKINSTALLDIR)/Versions/Current + $(LN) -fsn Versions/Current/$(PYTHONFRAMEWORK) $(DESTDIR)$(PYTHONFRAMEWORKINSTALLDIR)/$(PYTHONFRAMEWORK) + $(LN) -fsn Versions/Current/Headers $(DESTDIR)$(PYTHONFRAMEWORKINSTALLDIR)/Headers + $(LN) -fsn Versions/Current/Resources $(DESTDIR)$(PYTHONFRAMEWORKINSTALLDIR)/Resources + $(INSTALL_SHARED) $(LDLIBRARY) $(DESTDIR)$(PYTHONFRAMEWORKPREFIX)/$(LDLIBRARY) + +# This installs Mac/Lib into the framework +# Install a number of symlinks to keep software that expects a normal unix +# install (which includes python-config) happy. +frameworkinstallmaclib: + ln -fs "../../../$(PYTHONFRAMEWORK)" "$(DESTDIR)$(prefix)/lib/python$(VERSION)/config/libpython$(VERSION).a" + ln -fs "../../../$(PYTHONFRAMEWORK)" "$(DESTDIR)$(prefix)/lib/python$(VERSION)/config/libpython$(VERSION).dylib" + ln -fs "../$(PYTHONFRAMEWORK)" "$(DESTDIR)$(prefix)/lib/libpython$(VERSION).dylib" + cd Mac && $(MAKE) installmacsubtree DESTDIR="$(DESTDIR)" + +# This installs the IDE, the Launcher and other apps into /Applications +frameworkinstallapps: + cd Mac && $(MAKE) installapps DESTDIR="$(DESTDIR)" + +# This install the unix python and pythonw tools in /usr/local/bin +frameworkinstallunixtools: + cd Mac && $(MAKE) installunixtools DESTDIR="$(DESTDIR)" + +frameworkaltinstallunixtools: + cd Mac && $(MAKE) altinstallunixtools DESTDIR="$(DESTDIR)" + +# This installs the Demos and Tools into the applications directory. +# It is not part of a normal frameworkinstall +frameworkinstallextras: + cd Mac && $(MAKE) installextras DESTDIR="$(DESTDIR)" + +# This installs a few of the useful scripts in Tools/scripts +scriptsinstall: + SRCDIR=$(srcdir) $(RUNSHARED) \ + $(PYTHON_FOR_BUILD) $(srcdir)/Tools/scripts/setup.py install \ + --prefix=$(prefix) \ + --install-scripts=$(BINDIR) \ + --root=$(DESTDIR)/ + +# Build the toplevel Makefile +Makefile.pre: Makefile.pre.in config.status + CONFIG_FILES=Makefile.pre CONFIG_HEADERS= $(SHELL) config.status + $(MAKE) -f Makefile.pre Makefile + +# Run the configure script. +config.status: $(srcdir)/configure + $(SHELL) $(srcdir)/configure $(CONFIG_ARGS) + +.PRECIOUS: config.status $(BUILDPYTHON) Makefile Makefile.pre + +# Some make's put the object file in the current directory +.c.o: + $(CC) -c $(PY_CORE_CFLAGS) -o $@ $< + +# Run reindent on the library +reindent: + ./$(BUILDPYTHON) $(srcdir)/Tools/scripts/reindent.py -r $(srcdir)/Lib + +# Rerun configure with the same options as it was run last time, +# provided the config.status script exists +recheck: + $(SHELL) config.status --recheck + $(SHELL) config.status + +# Rebuild the configure script from configure.ac; also rebuild pyconfig.h.in +autoconf: + (cd $(srcdir); autoconf) + (cd $(srcdir); autoheader) + +# Create a tags file for vi +tags:: + cd $(srcdir); \ + ctags -w -t Include/*.h; \ + for i in $(SRCDIRS); do ctags -w -t -a $$i/*.[ch]; \ + done; \ + sort -o tags tags + +# Create a tags file for GNU Emacs +TAGS:: + cd $(srcdir); \ + etags Include/*.h; \ + for i in $(SRCDIRS); do etags -a $$i/*.[ch]; done + +# Touch generated files +touch: + touch Include/Python-ast.h Python/Python-ast.c + +# Sanitation targets -- clean leaves libraries, executables and tags +# files, which clobber removes as well +pycremoval: + find $(srcdir) -name '*.py[co]' -exec rm -f {} ';' + +clean: pycremoval + find . -name '*.[oa]' -exec rm -f {} ';' + find . -name '*.s[ol]' -exec rm -f {} ';' + find . -name '*.so.[0-9]*.[0-9]*' -exec rm -f {} ';' + find build -name 'fficonfig.h' -exec rm -f {} ';' || true + find build -name 'fficonfig.py' -exec rm -f {} ';' || true + -rm -f Lib/lib2to3/*Grammar*.pickle + +profile-removal: + find . -name '*.gc??' -exec rm -f {} ';' + +clobber: clean profile-removal + -rm -f $(BUILDPYTHON) $(PGEN) $(LIBRARY) $(LDLIBRARY) $(DLLLIBRARY) \ + tags TAGS \ + config.cache config.log pyconfig.h Modules/config.c + -rm -rf build platform + -rm -rf $(PYTHONFRAMEWORKDIR) + +# Make things extra clean, before making a distribution: +# remove all generated files, even Makefile[.pre] +# Keep configure and Python-ast.[ch], it's possible they can't be generated +distclean: clobber + for file in Lib/test/data/* ; do \ + if test "$$file" != "Lib/test/data/README"; then rm "$$file"; fi; \ + done + -rm -f core Makefile Makefile.pre config.status \ + Modules/Setup Modules/Setup.local Modules/Setup.config \ + Modules/ld_so_aix Modules/python.exp Misc/python.pc + -rm -f python*-gdb.py + -rm -f pybuilddir.txt + find $(srcdir)/[a-zA-Z]* '(' -name '*.fdc' -o -name '*~' \ + -o -name '[@,#]*' -o -name '*.old' \ + -o -name '*.orig' -o -name '*.rej' \ + -o -name '*.bak' ')' \ + -exec rm -f {} ';' + +# Check for smelly exported symbols (not starting with Py/_Py) +smelly: all + nm -p $(LIBRARY) | \ + sed -n "/ [TDB] /s/.* //p" | grep -v "^_*Py" | sort -u; \ + +# Find files with funny names +funny: + find $(SUBDIRS) $(SUBDIRSTOO) -type d \ + -o -name '*.[chs]' \ + -o -name '*.py' \ + -o -name '*.doc' \ + -o -name '*.sty' \ + -o -name '*.bib' \ + -o -name '*.dat' \ + -o -name '*.el' \ + -o -name '*.fd' \ + -o -name '*.in' \ + -o -name '*.tex' \ + -o -name '*,[vpt]' \ + -o -name 'Setup' \ + -o -name 'Setup.*' \ + -o -name README \ + -o -name Makefile \ + -o -name ChangeLog \ + -o -name Repository \ + -o -name Root \ + -o -name Entries \ + -o -name Tag \ + -o -name tags \ + -o -name TAGS \ + -o -name .cvsignore \ + -o -name MANIFEST \ + -o -print + +# Perform some verification checks on any modified files. +patchcheck: + $(RUNSHARED) ./$(BUILDPYTHON) $(srcdir)/Tools/scripts/patchcheck.py + +# Dependencies + +Python/thread.o: $(srcdir)/Python/thread_atheos.h $(srcdir)/Python/thread_beos.h $(srcdir)/Python/thread_cthread.h $(srcdir)/Python/thread_foobar.h $(srcdir)/Python/thread_lwp.h $(srcdir)/Python/thread_nt.h $(srcdir)/Python/thread_os2.h $(srcdir)/Python/thread_pth.h $(srcdir)/Python/thread_pthread.h $(srcdir)/Python/thread_sgi.h $(srcdir)/Python/thread_solaris.h $(srcdir)/Python/thread_wince.h + +Python/sysmodule.o: $(srcdir)/Python/sysmodule.c Makefile + $(CC) -c $(PY_CORE_CFLAGS) \ + -DMULTIARCH='"$(MULTIARCH)"' \ + -o $@ $(srcdir)/Python/sysmodule.c + +# Declare targets that aren't real files +.PHONY: all build_all sharedmods oldsharedmods test quicktest memtest +.PHONY: install altinstall oldsharedinstall bininstall altbininstall +.PHONY: maninstall libinstall inclinstall libainstall sharedinstall +.PHONY: frameworkinstall frameworkinstallframework frameworkinstallstructure +.PHONY: frameworkinstallmaclib frameworkinstallapps frameworkinstallunixtools +.PHONY: frameworkaltinstallunixtools recheck autoconf clean clobber distclean +.PHONY: smelly funny patchcheck touch altmaninstall +.PHONY: gdbhooks + +# IF YOU PUT ANYTHING HERE IT WILL GO AWAY + +# Rules appended by makedepend + +Modules/threadmodule.o: $(srcdir)/Modules/threadmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/threadmodule.c -o Modules/threadmodule.o +Modules/threadmodule$(SO): Modules/threadmodule.o; $(BLDSHARED) Modules/threadmodule.o -o Modules/threadmodule$(SO) +Modules/signalmodule.o: $(srcdir)/Modules/signalmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/signalmodule.c -o Modules/signalmodule.o +Modules/signalmodule$(SO): Modules/signalmodule.o; $(BLDSHARED) Modules/signalmodule.o -o Modules/signalmodule$(SO) +Modules/arraymodule.o: $(srcdir)/Modules/arraymodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/arraymodule.c -o Modules/arraymodule.o +Modules/arraymodule$(SO): Modules/arraymodule.o; $(BLDSHARED) Modules/arraymodule.o -o Modules/arraymodule$(SO) +Modules/cmathmodule.o: $(srcdir)/Modules/cmathmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/cmathmodule.c -o Modules/cmathmodule.o +Modules/cmathmodule$(SO): Modules/cmathmodule.o; $(BLDSHARED) Modules/cmathmodule.o -o Modules/cmathmodule$(SO) +Modules/mathmodule.o: $(srcdir)/Modules/mathmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/mathmodule.c -o Modules/mathmodule.o +Modules/_math.o: $(srcdir)/Modules/_math.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/_math.c -o Modules/_math.o +Modules/math$(SO): Modules/mathmodule.o Modules/_math.o; $(BLDSHARED) Modules/mathmodule.o Modules/_math.o -o Modules/math$(SO) +Modules/_struct.o: $(srcdir)/Modules/_struct.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/_struct.c -o Modules/_struct.o +Modules/_struct$(SO): Modules/_struct.o; $(BLDSHARED) Modules/_struct.o -o Modules/_struct$(SO) +Modules/timemodule.o: $(srcdir)/Modules/timemodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/timemodule.c -o Modules/timemodule.o +Modules/timemodule$(SO): Modules/timemodule.o; $(BLDSHARED) Modules/timemodule.o -o Modules/timemodule$(SO) +Modules/operator.o: $(srcdir)/Modules/operator.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/operator.c -o Modules/operator.o +Modules/operator$(SO): Modules/operator.o; $(BLDSHARED) Modules/operator.o -o Modules/operator$(SO) +Modules/_randommodule.o: $(srcdir)/Modules/_randommodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/_randommodule.c -o Modules/_randommodule.o +Modules/_randommodule$(SO): Modules/_randommodule.o; $(BLDSHARED) Modules/_randommodule.o -o Modules/_randommodule$(SO) +Modules/_collectionsmodule.o: $(srcdir)/Modules/_collectionsmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/_collectionsmodule.c -o Modules/_collectionsmodule.o +Modules/_collectionsmodule$(SO): Modules/_collectionsmodule.o; $(BLDSHARED) Modules/_collectionsmodule.o -o Modules/_collectionsmodule$(SO) +Modules/_heapqmodule.o: $(srcdir)/Modules/_heapqmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/_heapqmodule.c -o Modules/_heapqmodule.o +Modules/_heapqmodule$(SO): Modules/_heapqmodule.o; $(BLDSHARED) Modules/_heapqmodule.o -o Modules/_heapqmodule$(SO) +Modules/itertoolsmodule.o: $(srcdir)/Modules/itertoolsmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/itertoolsmodule.c -o Modules/itertoolsmodule.o +Modules/itertoolsmodule$(SO): Modules/itertoolsmodule.o; $(BLDSHARED) Modules/itertoolsmodule.o -o Modules/itertoolsmodule$(SO) +Modules/stropmodule.o: $(srcdir)/Modules/stropmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/stropmodule.c -o Modules/stropmodule.o +Modules/stropmodule$(SO): Modules/stropmodule.o; $(BLDSHARED) Modules/stropmodule.o -o Modules/stropmodule$(SO) +Modules/_functoolsmodule.o: $(srcdir)/Modules/_functoolsmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/_functoolsmodule.c -o Modules/_functoolsmodule.o +Modules/_functoolsmodule$(SO): Modules/_functoolsmodule.o; $(BLDSHARED) Modules/_functoolsmodule.o -o Modules/_functoolsmodule$(SO) +Modules/_bisectmodule.o: $(srcdir)/Modules/_bisectmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/_bisectmodule.c -o Modules/_bisectmodule.o +Modules/_bisectmodule$(SO): Modules/_bisectmodule.o; $(BLDSHARED) Modules/_bisectmodule.o -o Modules/_bisectmodule$(SO) +Modules/unicodedata.o: $(srcdir)/Modules/unicodedata.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/unicodedata.c -o Modules/unicodedata.o +Modules/unicodedata$(SO): Modules/unicodedata.o; $(BLDSHARED) Modules/unicodedata.o -o Modules/unicodedata$(SO) +Modules/_localemodule.o: $(srcdir)/Modules/_localemodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/_localemodule.c -o Modules/_localemodule.o +Modules/_localemodule$(SO): Modules/_localemodule.o; $(BLDSHARED) Modules/_localemodule.o -o Modules/_localemodule$(SO) +Modules/bufferedio.o: $(srcdir)/Modules/_io/bufferedio.c; $(CC) $(PY_CORE_CFLAGS) -I$(srcdir)/Modules/_io -c $(srcdir)/Modules/_io/bufferedio.c -o Modules/bufferedio.o +Modules/bytesio.o: $(srcdir)/Modules/_io/bytesio.c; $(CC) $(PY_CORE_CFLAGS) -I$(srcdir)/Modules/_io -c $(srcdir)/Modules/_io/bytesio.c -o Modules/bytesio.o +Modules/fileio.o: $(srcdir)/Modules/_io/fileio.c; $(CC) $(PY_CORE_CFLAGS) -I$(srcdir)/Modules/_io -c $(srcdir)/Modules/_io/fileio.c -o Modules/fileio.o +Modules/iobase.o: $(srcdir)/Modules/_io/iobase.c; $(CC) $(PY_CORE_CFLAGS) -I$(srcdir)/Modules/_io -c $(srcdir)/Modules/_io/iobase.c -o Modules/iobase.o +Modules/_iomodule.o: $(srcdir)/Modules/_io/_iomodule.c; $(CC) $(PY_CORE_CFLAGS) -I$(srcdir)/Modules/_io -c $(srcdir)/Modules/_io/_iomodule.c -o Modules/_iomodule.o +Modules/stringio.o: $(srcdir)/Modules/_io/stringio.c; $(CC) $(PY_CORE_CFLAGS) -I$(srcdir)/Modules/_io -c $(srcdir)/Modules/_io/stringio.c -o Modules/stringio.o +Modules/textio.o: $(srcdir)/Modules/_io/textio.c; $(CC) $(PY_CORE_CFLAGS) -I$(srcdir)/Modules/_io -c $(srcdir)/Modules/_io/textio.c -o Modules/textio.o +Modules/_iomodule$(SO): Modules/bufferedio.o Modules/bytesio.o Modules/fileio.o Modules/iobase.o Modules/_iomodule.o Modules/stringio.o Modules/textio.o; $(BLDSHARED) Modules/bufferedio.o Modules/bytesio.o Modules/fileio.o Modules/iobase.o Modules/_iomodule.o Modules/stringio.o Modules/textio.o -o Modules/_iomodule$(SO) +Modules/fcntlmodule.o: $(srcdir)/Modules/fcntlmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/fcntlmodule.c -o Modules/fcntlmodule.o +Modules/fcntlmodule$(SO): Modules/fcntlmodule.o; $(BLDSHARED) Modules/fcntlmodule.o -o Modules/fcntlmodule$(SO) +Modules/spwdmodule.o: $(srcdir)/Modules/spwdmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/spwdmodule.c -o Modules/spwdmodule.o +Modules/spwdmodule$(SO): Modules/spwdmodule.o; $(BLDSHARED) Modules/spwdmodule.o -o Modules/spwdmodule$(SO) +Modules/grpmodule.o: $(srcdir)/Modules/grpmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/grpmodule.c -o Modules/grpmodule.o +Modules/grpmodule$(SO): Modules/grpmodule.o; $(BLDSHARED) Modules/grpmodule.o -o Modules/grpmodule$(SO) +Modules/selectmodule.o: $(srcdir)/Modules/selectmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/selectmodule.c -o Modules/selectmodule.o +Modules/selectmodule$(SO): Modules/selectmodule.o; $(BLDSHARED) Modules/selectmodule.o -o Modules/selectmodule$(SO) +Modules/socketmodule.o: $(srcdir)/Modules/socketmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/socketmodule.c -o Modules/socketmodule.o +Modules/timemodule.o: $(srcdir)/Modules/timemodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/timemodule.c -o Modules/timemodule.o +Modules/_socketmodule$(SO): Modules/socketmodule.o Modules/timemodule.o; $(BLDSHARED) Modules/socketmodule.o Modules/timemodule.o -o Modules/_socketmodule$(SO) +Modules/md5module.o: $(srcdir)/Modules/md5module.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/md5module.c -o Modules/md5module.o +Modules/md5.o: $(srcdir)/Modules/md5.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/md5.c -o Modules/md5.o +Modules/_md5module$(SO): Modules/md5module.o Modules/md5.o; $(BLDSHARED) Modules/md5module.o Modules/md5.o -o Modules/_md5module$(SO) +Modules/shamodule.o: $(srcdir)/Modules/shamodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/shamodule.c -o Modules/shamodule.o +Modules/_shamodule$(SO): Modules/shamodule.o; $(BLDSHARED) Modules/shamodule.o -o Modules/_shamodule$(SO) +Modules/sha256module.o: $(srcdir)/Modules/sha256module.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/sha256module.c -o Modules/sha256module.o +Modules/_sha256module$(SO): Modules/sha256module.o; $(BLDSHARED) Modules/sha256module.o -o Modules/_sha256module$(SO) +Modules/sha512module.o: $(srcdir)/Modules/sha512module.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/sha512module.c -o Modules/sha512module.o +Modules/_sha512module$(SO): Modules/sha512module.o; $(BLDSHARED) Modules/sha512module.o -o Modules/_sha512module$(SO) +Modules/syslogmodule.o: $(srcdir)/Modules/syslogmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/syslogmodule.c -o Modules/syslogmodule.o +Modules/syslogmodule$(SO): Modules/syslogmodule.o; $(BLDSHARED) Modules/syslogmodule.o -o Modules/syslogmodule$(SO) +Modules/binascii.o: $(srcdir)/Modules/binascii.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/binascii.c -o Modules/binascii.o +Modules/binascii$(SO): Modules/binascii.o; $(BLDSHARED) Modules/binascii.o -o Modules/binascii$(SO) +Modules/cStringIO.o: $(srcdir)/Modules/cStringIO.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/cStringIO.c -o Modules/cStringIO.o +Modules/cStringIO$(SO): Modules/cStringIO.o; $(BLDSHARED) Modules/cStringIO.o -o Modules/cStringIO$(SO) +Modules/cPickle.o: $(srcdir)/Modules/cPickle.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/cPickle.c -o Modules/cPickle.o +Modules/cPickle$(SO): Modules/cPickle.o; $(BLDSHARED) Modules/cPickle.o -o Modules/cPickle$(SO) +Modules/zlibmodule.o: $(srcdir)/Modules/zlibmodule.c; $(CC) $(PY_CORE_CFLAGS) -I$(prefix)/include -c $(srcdir)/Modules/zlibmodule.c -o Modules/zlibmodule.o +Modules/zlibmodule$(SO): Modules/zlibmodule.o; $(BLDSHARED) Modules/zlibmodule.o -L$(exec_prefix)/lib -lz -o Modules/zlibmodule$(SO) +Modules/posixmodule.o: $(srcdir)/Modules/posixmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/posixmodule.c -o Modules/posixmodule.o +Modules/posixmodule$(SO): Modules/posixmodule.o; $(BLDSHARED) Modules/posixmodule.o -o Modules/posixmodule$(SO) +Modules/errnomodule.o: $(srcdir)/Modules/errnomodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/errnomodule.c -o Modules/errnomodule.o +Modules/errnomodule$(SO): Modules/errnomodule.o; $(BLDSHARED) Modules/errnomodule.o -o Modules/errnomodule$(SO) +Modules/pwdmodule.o: $(srcdir)/Modules/pwdmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/pwdmodule.c -o Modules/pwdmodule.o +Modules/pwdmodule$(SO): Modules/pwdmodule.o; $(BLDSHARED) Modules/pwdmodule.o -o Modules/pwdmodule$(SO) +Modules/_sre.o: $(srcdir)/Modules/_sre.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/_sre.c -o Modules/_sre.o +Modules/_sre$(SO): Modules/_sre.o; $(BLDSHARED) Modules/_sre.o -o Modules/_sre$(SO) +Modules/_codecsmodule.o: $(srcdir)/Modules/_codecsmodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/_codecsmodule.c -o Modules/_codecsmodule.o +Modules/_codecsmodule$(SO): Modules/_codecsmodule.o; $(BLDSHARED) Modules/_codecsmodule.o -o Modules/_codecsmodule$(SO) +Modules/_weakref.o: $(srcdir)/Modules/_weakref.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/_weakref.c -o Modules/_weakref.o +Modules/_weakref$(SO): Modules/_weakref.o; $(BLDSHARED) Modules/_weakref.o -o Modules/_weakref$(SO) +Modules/zipimport.o: $(srcdir)/Modules/zipimport.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/zipimport.c -o Modules/zipimport.o +Modules/zipimport$(SO): Modules/zipimport.o; $(BLDSHARED) Modules/zipimport.o -o Modules/zipimport$(SO) +Modules/symtablemodule.o: $(srcdir)/Modules/symtablemodule.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/symtablemodule.c -o Modules/symtablemodule.o +Modules/_symtablemodule$(SO): Modules/symtablemodule.o; $(BLDSHARED) Modules/symtablemodule.o -o Modules/_symtablemodule$(SO) +Modules/xxsubtype.o: $(srcdir)/Modules/xxsubtype.c; $(CC) $(PY_CORE_CFLAGS) -c $(srcdir)/Modules/xxsubtype.c -o Modules/xxsubtype.o +Modules/xxsubtype$(SO): Modules/xxsubtype.o; $(BLDSHARED) Modules/xxsubtype.o -o Modules/xxsubtype$(SO) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/__init__.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..ea30561d839798e1ef284fb70adc009fda12db16 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/__init__.py @@ -0,0 +1 @@ +#empty diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/__main__.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/__main__.py new file mode 100644 index 0000000000000000000000000000000000000000..80688baf27abfcaf99ea680787f17212747db5f6 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/__main__.py @@ -0,0 +1,4 @@ +import sys +from .main import main + +sys.exit(main("lib2to3.fixes")) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/btm_matcher.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/btm_matcher.py new file mode 100644 index 0000000000000000000000000000000000000000..736ba2b9d83a3da5d20e0d03bf64c84b7f6137d5 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/btm_matcher.py @@ -0,0 +1,168 @@ +"""A bottom-up tree matching algorithm implementation meant to speed +up 2to3's matching process. After the tree patterns are reduced to +their rarest linear path, a linear Aho-Corasick automaton is +created. The linear automaton traverses the linear paths from the +leaves to the root of the AST and returns a set of nodes for further +matching. This reduces significantly the number of candidate nodes.""" + +__author__ = "George Boutsioukis " + +import logging +import itertools +from collections import defaultdict + +from . import pytree +from .btm_utils import reduce_tree + +class BMNode(object): + """Class for a node of the Aho-Corasick automaton used in matching""" + count = itertools.count() + def __init__(self): + self.transition_table = {} + self.fixers = [] + self.id = next(BMNode.count) + self.content = '' + +class BottomMatcher(object): + """The main matcher class. After instantiating the patterns should + be added using the add_fixer method""" + + def __init__(self): + self.match = set() + self.root = BMNode() + self.nodes = [self.root] + self.fixers = [] + self.logger = logging.getLogger("RefactoringTool") + + def add_fixer(self, fixer): + """Reduces a fixer's pattern tree to a linear path and adds it + to the matcher(a common Aho-Corasick automaton). The fixer is + appended on the matching states and called when they are + reached""" + self.fixers.append(fixer) + tree = reduce_tree(fixer.pattern_tree) + linear = tree.get_linear_subpattern() + match_nodes = self.add(linear, start=self.root) + for match_node in match_nodes: + match_node.fixers.append(fixer) + + def add(self, pattern, start): + "Recursively adds a linear pattern to the AC automaton" + #print("adding pattern", pattern, "to", start) + if not pattern: + #print("empty pattern") + return [start] + if isinstance(pattern[0], tuple): + #alternatives + #print("alternatives") + match_nodes = [] + for alternative in pattern[0]: + #add all alternatives, and add the rest of the pattern + #to each end node + end_nodes = self.add(alternative, start=start) + for end in end_nodes: + match_nodes.extend(self.add(pattern[1:], end)) + return match_nodes + else: + #single token + #not last + if pattern[0] not in start.transition_table: + #transition did not exist, create new + next_node = BMNode() + start.transition_table[pattern[0]] = next_node + else: + #transition exists already, follow + next_node = start.transition_table[pattern[0]] + + if pattern[1:]: + end_nodes = self.add(pattern[1:], start=next_node) + else: + end_nodes = [next_node] + return end_nodes + + def run(self, leaves): + """The main interface with the bottom matcher. The tree is + traversed from the bottom using the constructed + automaton. Nodes are only checked once as the tree is + retraversed. When the automaton fails, we give it one more + shot(in case the above tree matches as a whole with the + rejected leaf), then we break for the next leaf. There is the + special case of multiple arguments(see code comments) where we + recheck the nodes + + Args: + The leaves of the AST tree to be matched + + Returns: + A dictionary of node matches with fixers as the keys + """ + current_ac_node = self.root + results = defaultdict(list) + for leaf in leaves: + current_ast_node = leaf + while current_ast_node: + current_ast_node.was_checked = True + for child in current_ast_node.children: + # multiple statements, recheck + if isinstance(child, pytree.Leaf) and child.value == u";": + current_ast_node.was_checked = False + break + if current_ast_node.type == 1: + #name + node_token = current_ast_node.value + else: + node_token = current_ast_node.type + + if node_token in current_ac_node.transition_table: + #token matches + current_ac_node = current_ac_node.transition_table[node_token] + for fixer in current_ac_node.fixers: + if not fixer in results: + results[fixer] = [] + results[fixer].append(current_ast_node) + + else: + #matching failed, reset automaton + current_ac_node = self.root + if (current_ast_node.parent is not None + and current_ast_node.parent.was_checked): + #the rest of the tree upwards has been checked, next leaf + break + + #recheck the rejected node once from the root + if node_token in current_ac_node.transition_table: + #token matches + current_ac_node = current_ac_node.transition_table[node_token] + for fixer in current_ac_node.fixers: + if not fixer in results.keys(): + results[fixer] = [] + results[fixer].append(current_ast_node) + + current_ast_node = current_ast_node.parent + return results + + def print_ac(self): + "Prints a graphviz diagram of the BM automaton(for debugging)" + print("digraph g{") + def print_node(node): + for subnode_key in node.transition_table.keys(): + subnode = node.transition_table[subnode_key] + print("%d -> %d [label=%s] //%s" % + (node.id, subnode.id, type_repr(subnode_key), str(subnode.fixers))) + if subnode_key == 1: + print(subnode.content) + print_node(subnode) + print_node(self.root) + print("}") + +# taken from pytree.py for debugging; only used by print_ac +_type_reprs = {} +def type_repr(type_num): + global _type_reprs + if not _type_reprs: + from .pygram import python_symbols + # printing tokens is possible but not as useful + # from .pgen2 import token // token.__dict__.items(): + for name, val in python_symbols.__dict__.items(): + if type(val) == int: _type_reprs[val] = name + return _type_reprs.setdefault(type_num, type_num) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/btm_utils.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/btm_utils.py new file mode 100644 index 0000000000000000000000000000000000000000..2276dc9e966de7b075ab6e910dc1d86f4d033a04 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/btm_utils.py @@ -0,0 +1,283 @@ +"Utility functions used by the btm_matcher module" + +from . import pytree +from .pgen2 import grammar, token +from .pygram import pattern_symbols, python_symbols + +syms = pattern_symbols +pysyms = python_symbols +tokens = grammar.opmap +token_labels = token + +TYPE_ANY = -1 +TYPE_ALTERNATIVES = -2 +TYPE_GROUP = -3 + +class MinNode(object): + """This class serves as an intermediate representation of the + pattern tree during the conversion to sets of leaf-to-root + subpatterns""" + + def __init__(self, type=None, name=None): + self.type = type + self.name = name + self.children = [] + self.leaf = False + self.parent = None + self.alternatives = [] + self.group = [] + + def __repr__(self): + return str(self.type) + ' ' + str(self.name) + + def leaf_to_root(self): + """Internal method. Returns a characteristic path of the + pattern tree. This method must be run for all leaves until the + linear subpatterns are merged into a single""" + node = self + subp = [] + while node: + if node.type == TYPE_ALTERNATIVES: + node.alternatives.append(subp) + if len(node.alternatives) == len(node.children): + #last alternative + subp = [tuple(node.alternatives)] + node.alternatives = [] + node = node.parent + continue + else: + node = node.parent + subp = None + break + + if node.type == TYPE_GROUP: + node.group.append(subp) + #probably should check the number of leaves + if len(node.group) == len(node.children): + subp = get_characteristic_subpattern(node.group) + node.group = [] + node = node.parent + continue + else: + node = node.parent + subp = None + break + + if node.type == token_labels.NAME and node.name: + #in case of type=name, use the name instead + subp.append(node.name) + else: + subp.append(node.type) + + node = node.parent + return subp + + def get_linear_subpattern(self): + """Drives the leaf_to_root method. The reason that + leaf_to_root must be run multiple times is because we need to + reject 'group' matches; for example the alternative form + (a | b c) creates a group [b c] that needs to be matched. Since + matching multiple linear patterns overcomes the automaton's + capabilities, leaf_to_root merges each group into a single + choice based on 'characteristic'ity, + + i.e. (a|b c) -> (a|b) if b more characteristic than c + + Returns: The most 'characteristic'(as defined by + get_characteristic_subpattern) path for the compiled pattern + tree. + """ + + for l in self.leaves(): + subp = l.leaf_to_root() + if subp: + return subp + + def leaves(self): + "Generator that returns the leaves of the tree" + for child in self.children: + for x in child.leaves(): + yield x + if not self.children: + yield self + +def reduce_tree(node, parent=None): + """ + Internal function. Reduces a compiled pattern tree to an + intermediate representation suitable for feeding the + automaton. This also trims off any optional pattern elements(like + [a], a*). + """ + + new_node = None + #switch on the node type + if node.type == syms.Matcher: + #skip + node = node.children[0] + + if node.type == syms.Alternatives : + #2 cases + if len(node.children) <= 2: + #just a single 'Alternative', skip this node + new_node = reduce_tree(node.children[0], parent) + else: + #real alternatives + new_node = MinNode(type=TYPE_ALTERNATIVES) + #skip odd children('|' tokens) + for child in node.children: + if node.children.index(child)%2: + continue + reduced = reduce_tree(child, new_node) + if reduced is not None: + new_node.children.append(reduced) + elif node.type == syms.Alternative: + if len(node.children) > 1: + + new_node = MinNode(type=TYPE_GROUP) + for child in node.children: + reduced = reduce_tree(child, new_node) + if reduced: + new_node.children.append(reduced) + if not new_node.children: + # delete the group if all of the children were reduced to None + new_node = None + + else: + new_node = reduce_tree(node.children[0], parent) + + elif node.type == syms.Unit: + if (isinstance(node.children[0], pytree.Leaf) and + node.children[0].value == '('): + #skip parentheses + return reduce_tree(node.children[1], parent) + if ((isinstance(node.children[0], pytree.Leaf) and + node.children[0].value == '[') + or + (len(node.children)>1 and + hasattr(node.children[1], "value") and + node.children[1].value == '[')): + #skip whole unit if its optional + return None + + leaf = True + details_node = None + alternatives_node = None + has_repeater = False + repeater_node = None + has_variable_name = False + + for child in node.children: + if child.type == syms.Details: + leaf = False + details_node = child + elif child.type == syms.Repeater: + has_repeater = True + repeater_node = child + elif child.type == syms.Alternatives: + alternatives_node = child + if hasattr(child, 'value') and child.value == '=': # variable name + has_variable_name = True + + #skip variable name + if has_variable_name: + #skip variable name, '=' + name_leaf = node.children[2] + if hasattr(name_leaf, 'value') and name_leaf.value == '(': + # skip parenthesis + name_leaf = node.children[3] + else: + name_leaf = node.children[0] + + #set node type + if name_leaf.type == token_labels.NAME: + #(python) non-name or wildcard + if name_leaf.value == 'any': + new_node = MinNode(type=TYPE_ANY) + else: + if hasattr(token_labels, name_leaf.value): + new_node = MinNode(type=getattr(token_labels, name_leaf.value)) + else: + new_node = MinNode(type=getattr(pysyms, name_leaf.value)) + + elif name_leaf.type == token_labels.STRING: + #(python) name or character; remove the apostrophes from + #the string value + name = name_leaf.value.strip("'") + if name in tokens: + new_node = MinNode(type=tokens[name]) + else: + new_node = MinNode(type=token_labels.NAME, name=name) + elif name_leaf.type == syms.Alternatives: + new_node = reduce_tree(alternatives_node, parent) + + #handle repeaters + if has_repeater: + if repeater_node.children[0].value == '*': + #reduce to None + new_node = None + elif repeater_node.children[0].value == '+': + #reduce to a single occurence i.e. do nothing + pass + else: + #TODO: handle {min, max} repeaters + raise NotImplementedError + pass + + #add children + if details_node and new_node is not None: + for child in details_node.children[1:-1]: + #skip '<', '>' markers + reduced = reduce_tree(child, new_node) + if reduced is not None: + new_node.children.append(reduced) + if new_node: + new_node.parent = parent + return new_node + + +def get_characteristic_subpattern(subpatterns): + """Picks the most characteristic from a list of linear patterns + Current order used is: + names > common_names > common_chars + """ + if not isinstance(subpatterns, list): + return subpatterns + if len(subpatterns)==1: + return subpatterns[0] + + # first pick out the ones containing variable names + subpatterns_with_names = [] + subpatterns_with_common_names = [] + common_names = ['in', 'for', 'if' , 'not', 'None'] + subpatterns_with_common_chars = [] + common_chars = "[]().,:" + for subpattern in subpatterns: + if any(rec_test(subpattern, lambda x: type(x) is str)): + if any(rec_test(subpattern, + lambda x: isinstance(x, str) and x in common_chars)): + subpatterns_with_common_chars.append(subpattern) + elif any(rec_test(subpattern, + lambda x: isinstance(x, str) and x in common_names)): + subpatterns_with_common_names.append(subpattern) + + else: + subpatterns_with_names.append(subpattern) + + if subpatterns_with_names: + subpatterns = subpatterns_with_names + elif subpatterns_with_common_names: + subpatterns = subpatterns_with_common_names + elif subpatterns_with_common_chars: + subpatterns = subpatterns_with_common_chars + # of the remaining subpatterns pick out the longest one + return max(subpatterns, key=len) + +def rec_test(sequence, test_func): + """Tests test_func on all items of sequence and items of included + sub-iterables""" + for x in sequence: + if isinstance(x, (list, tuple)): + for y in rec_test(x, test_func): + yield y + else: + yield test_func(x) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixer_base.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixer_base.py new file mode 100644 index 0000000000000000000000000000000000000000..f6421ba3f74fddb5a1ca137a27392e4bf0e5e381 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixer_base.py @@ -0,0 +1,189 @@ +# Copyright 2006 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Base class for fixers (optional, but recommended).""" + +# Python imports +import logging +import itertools + +# Local imports +from .patcomp import PatternCompiler +from . import pygram +from .fixer_util import does_tree_import + +class BaseFix(object): + + """Optional base class for fixers. + + The subclass name must be FixFooBar where FooBar is the result of + removing underscores and capitalizing the words of the fix name. + For example, the class name for a fixer named 'has_key' should be + FixHasKey. + """ + + PATTERN = None # Most subclasses should override with a string literal + pattern = None # Compiled pattern, set by compile_pattern() + pattern_tree = None # Tree representation of the pattern + options = None # Options object passed to initializer + filename = None # The filename (set by set_filename) + logger = None # A logger (set by set_filename) + numbers = itertools.count(1) # For new_name() + used_names = set() # A set of all used NAMEs + order = "post" # Does the fixer prefer pre- or post-order traversal + explicit = False # Is this ignored by refactor.py -f all? + run_order = 5 # Fixers will be sorted by run order before execution + # Lower numbers will be run first. + _accept_type = None # [Advanced and not public] This tells RefactoringTool + # which node type to accept when there's not a pattern. + + keep_line_order = False # For the bottom matcher: match with the + # original line order + BM_compatible = False # Compatibility with the bottom matching + # module; every fixer should set this + # manually + + # Shortcut for access to Python grammar symbols + syms = pygram.python_symbols + + def __init__(self, options, log): + """Initializer. Subclass may override. + + Args: + options: an dict containing the options passed to RefactoringTool + that could be used to customize the fixer through the command line. + log: a list to append warnings and other messages to. + """ + self.options = options + self.log = log + self.compile_pattern() + + def compile_pattern(self): + """Compiles self.PATTERN into self.pattern. + + Subclass may override if it doesn't want to use + self.{pattern,PATTERN} in .match(). + """ + if self.PATTERN is not None: + PC = PatternCompiler() + self.pattern, self.pattern_tree = PC.compile_pattern(self.PATTERN, + with_tree=True) + + def set_filename(self, filename): + """Set the filename, and a logger derived from it. + + The main refactoring tool should call this. + """ + self.filename = filename + self.logger = logging.getLogger(filename) + + def match(self, node): + """Returns match for a given parse tree node. + + Should return a true or false object (not necessarily a bool). + It may return a non-empty dict of matching sub-nodes as + returned by a matching pattern. + + Subclass may override. + """ + results = {"node": node} + return self.pattern.match(node, results) and results + + def transform(self, node, results): + """Returns the transformation for a given parse tree node. + + Args: + node: the root of the parse tree that matched the fixer. + results: a dict mapping symbolic names to part of the match. + + Returns: + None, or a node that is a modified copy of the + argument node. The node argument may also be modified in-place to + effect the same change. + + Subclass *must* override. + """ + raise NotImplementedError() + + def new_name(self, template=u"xxx_todo_changeme"): + """Return a string suitable for use as an identifier + + The new name is guaranteed not to conflict with other identifiers. + """ + name = template + while name in self.used_names: + name = template + unicode(self.numbers.next()) + self.used_names.add(name) + return name + + def log_message(self, message): + if self.first_log: + self.first_log = False + self.log.append("### In file %s ###" % self.filename) + self.log.append(message) + + def cannot_convert(self, node, reason=None): + """Warn the user that a given chunk of code is not valid Python 3, + but that it cannot be converted automatically. + + First argument is the top-level node for the code in question. + Optional second argument is why it can't be converted. + """ + lineno = node.get_lineno() + for_output = node.clone() + for_output.prefix = u"" + msg = "Line %d: could not convert: %s" + self.log_message(msg % (lineno, for_output)) + if reason: + self.log_message(reason) + + def warning(self, node, reason): + """Used for warning the user about possible uncertainty in the + translation. + + First argument is the top-level node for the code in question. + Optional second argument is why it can't be converted. + """ + lineno = node.get_lineno() + self.log_message("Line %d: %s" % (lineno, reason)) + + def start_tree(self, tree, filename): + """Some fixers need to maintain tree-wide state. + This method is called once, at the start of tree fix-up. + + tree - the root node of the tree to be processed. + filename - the name of the file the tree came from. + """ + self.used_names = tree.used_names + self.set_filename(filename) + self.numbers = itertools.count(1) + self.first_log = True + + def finish_tree(self, tree, filename): + """Some fixers need to maintain tree-wide state. + This method is called once, at the conclusion of tree fix-up. + + tree - the root node of the tree to be processed. + filename - the name of the file the tree came from. + """ + pass + + +class ConditionalFix(BaseFix): + """ Base class for fixers which not execute if an import is found. """ + + # This is the name of the import which, if found, will cause the test to be skipped + skip_on = None + + def start_tree(self, *args): + super(ConditionalFix, self).start_tree(*args) + self._should_skip = None + + def should_skip(self, node): + if self._should_skip is not None: + return self._should_skip + pkg = self.skip_on.split(".") + name = pkg[-1] + pkg = ".".join(pkg[:-1]) + self._should_skip = does_tree_import(pkg, name, node) + return self._should_skip diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixer_util.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixer_util.py new file mode 100644 index 0000000000000000000000000000000000000000..78fdf26dce4cafdd4b1aefe9b99f676e5108ed8e --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixer_util.py @@ -0,0 +1,432 @@ +"""Utility functions, node construction macros, etc.""" +# Author: Collin Winter + +from itertools import islice + +# Local imports +from .pgen2 import token +from .pytree import Leaf, Node +from .pygram import python_symbols as syms +from . import patcomp + + +########################################################### +### Common node-construction "macros" +########################################################### + +def KeywordArg(keyword, value): + return Node(syms.argument, + [keyword, Leaf(token.EQUAL, u"="), value]) + +def LParen(): + return Leaf(token.LPAR, u"(") + +def RParen(): + return Leaf(token.RPAR, u")") + +def Assign(target, source): + """Build an assignment statement""" + if not isinstance(target, list): + target = [target] + if not isinstance(source, list): + source.prefix = u" " + source = [source] + + return Node(syms.atom, + target + [Leaf(token.EQUAL, u"=", prefix=u" ")] + source) + +def Name(name, prefix=None): + """Return a NAME leaf""" + return Leaf(token.NAME, name, prefix=prefix) + +def Attr(obj, attr): + """A node tuple for obj.attr""" + return [obj, Node(syms.trailer, [Dot(), attr])] + +def Comma(): + """A comma leaf""" + return Leaf(token.COMMA, u",") + +def Dot(): + """A period (.) leaf""" + return Leaf(token.DOT, u".") + +def ArgList(args, lparen=LParen(), rparen=RParen()): + """A parenthesised argument list, used by Call()""" + node = Node(syms.trailer, [lparen.clone(), rparen.clone()]) + if args: + node.insert_child(1, Node(syms.arglist, args)) + return node + +def Call(func_name, args=None, prefix=None): + """A function call""" + node = Node(syms.power, [func_name, ArgList(args)]) + if prefix is not None: + node.prefix = prefix + return node + +def Newline(): + """A newline literal""" + return Leaf(token.NEWLINE, u"\n") + +def BlankLine(): + """A blank line""" + return Leaf(token.NEWLINE, u"") + +def Number(n, prefix=None): + return Leaf(token.NUMBER, n, prefix=prefix) + +def Subscript(index_node): + """A numeric or string subscript""" + return Node(syms.trailer, [Leaf(token.LBRACE, u"["), + index_node, + Leaf(token.RBRACE, u"]")]) + +def String(string, prefix=None): + """A string leaf""" + return Leaf(token.STRING, string, prefix=prefix) + +def ListComp(xp, fp, it, test=None): + """A list comprehension of the form [xp for fp in it if test]. + + If test is None, the "if test" part is omitted. + """ + xp.prefix = u"" + fp.prefix = u" " + it.prefix = u" " + for_leaf = Leaf(token.NAME, u"for") + for_leaf.prefix = u" " + in_leaf = Leaf(token.NAME, u"in") + in_leaf.prefix = u" " + inner_args = [for_leaf, fp, in_leaf, it] + if test: + test.prefix = u" " + if_leaf = Leaf(token.NAME, u"if") + if_leaf.prefix = u" " + inner_args.append(Node(syms.comp_if, [if_leaf, test])) + inner = Node(syms.listmaker, [xp, Node(syms.comp_for, inner_args)]) + return Node(syms.atom, + [Leaf(token.LBRACE, u"["), + inner, + Leaf(token.RBRACE, u"]")]) + +def FromImport(package_name, name_leafs): + """ Return an import statement in the form: + from package import name_leafs""" + # XXX: May not handle dotted imports properly (eg, package_name='foo.bar') + #assert package_name == '.' or '.' not in package_name, "FromImport has "\ + # "not been tested with dotted package names -- use at your own "\ + # "peril!" + + for leaf in name_leafs: + # Pull the leaves out of their old tree + leaf.remove() + + children = [Leaf(token.NAME, u"from"), + Leaf(token.NAME, package_name, prefix=u" "), + Leaf(token.NAME, u"import", prefix=u" "), + Node(syms.import_as_names, name_leafs)] + imp = Node(syms.import_from, children) + return imp + + +########################################################### +### Determine whether a node represents a given literal +########################################################### + +def is_tuple(node): + """Does the node represent a tuple literal?""" + if isinstance(node, Node) and node.children == [LParen(), RParen()]: + return True + return (isinstance(node, Node) + and len(node.children) == 3 + and isinstance(node.children[0], Leaf) + and isinstance(node.children[1], Node) + and isinstance(node.children[2], Leaf) + and node.children[0].value == u"(" + and node.children[2].value == u")") + +def is_list(node): + """Does the node represent a list literal?""" + return (isinstance(node, Node) + and len(node.children) > 1 + and isinstance(node.children[0], Leaf) + and isinstance(node.children[-1], Leaf) + and node.children[0].value == u"[" + and node.children[-1].value == u"]") + + +########################################################### +### Misc +########################################################### + +def parenthesize(node): + return Node(syms.atom, [LParen(), node, RParen()]) + + +consuming_calls = set(["sorted", "list", "set", "any", "all", "tuple", "sum", + "min", "max", "enumerate"]) + +def attr_chain(obj, attr): + """Follow an attribute chain. + + If you have a chain of objects where a.foo -> b, b.foo-> c, etc, + use this to iterate over all objects in the chain. Iteration is + terminated by getattr(x, attr) is None. + + Args: + obj: the starting object + attr: the name of the chaining attribute + + Yields: + Each successive object in the chain. + """ + next = getattr(obj, attr) + while next: + yield next + next = getattr(next, attr) + +p0 = """for_stmt< 'for' any 'in' node=any ':' any* > + | comp_for< 'for' any 'in' node=any any* > + """ +p1 = """ +power< + ( 'iter' | 'list' | 'tuple' | 'sorted' | 'set' | 'sum' | + 'any' | 'all' | 'enumerate' | (any* trailer< '.' 'join' >) ) + trailer< '(' node=any ')' > + any* +> +""" +p2 = """ +power< + ( 'sorted' | 'enumerate' ) + trailer< '(' arglist ')' > + any* +> +""" +pats_built = False +def in_special_context(node): + """ Returns true if node is in an environment where all that is required + of it is being iterable (ie, it doesn't matter if it returns a list + or an iterator). + See test_map_nochange in test_fixers.py for some examples and tests. + """ + global p0, p1, p2, pats_built + if not pats_built: + p0 = patcomp.compile_pattern(p0) + p1 = patcomp.compile_pattern(p1) + p2 = patcomp.compile_pattern(p2) + pats_built = True + patterns = [p0, p1, p2] + for pattern, parent in zip(patterns, attr_chain(node, "parent")): + results = {} + if pattern.match(parent, results) and results["node"] is node: + return True + return False + +def is_probably_builtin(node): + """ + Check that something isn't an attribute or function name etc. + """ + prev = node.prev_sibling + if prev is not None and prev.type == token.DOT: + # Attribute lookup. + return False + parent = node.parent + if parent.type in (syms.funcdef, syms.classdef): + return False + if parent.type == syms.expr_stmt and parent.children[0] is node: + # Assignment. + return False + if parent.type == syms.parameters or \ + (parent.type == syms.typedargslist and ( + (prev is not None and prev.type == token.COMMA) or + parent.children[0] is node + )): + # The name of an argument. + return False + return True + +def find_indentation(node): + """Find the indentation of *node*.""" + while node is not None: + if node.type == syms.suite and len(node.children) > 2: + indent = node.children[1] + if indent.type == token.INDENT: + return indent.value + node = node.parent + return u"" + +########################################################### +### The following functions are to find bindings in a suite +########################################################### + +def make_suite(node): + if node.type == syms.suite: + return node + node = node.clone() + parent, node.parent = node.parent, None + suite = Node(syms.suite, [node]) + suite.parent = parent + return suite + +def find_root(node): + """Find the top level namespace.""" + # Scamper up to the top level namespace + while node.type != syms.file_input: + node = node.parent + if not node: + raise ValueError("root found before file_input node was found.") + return node + +def does_tree_import(package, name, node): + """ Returns true if name is imported from package at the + top level of the tree which node belongs to. + To cover the case of an import like 'import foo', use + None for the package and 'foo' for the name. """ + binding = find_binding(name, find_root(node), package) + return bool(binding) + +def is_import(node): + """Returns true if the node is an import statement.""" + return node.type in (syms.import_name, syms.import_from) + +def touch_import(package, name, node): + """ Works like `does_tree_import` but adds an import statement + if it was not imported. """ + def is_import_stmt(node): + return (node.type == syms.simple_stmt and node.children and + is_import(node.children[0])) + + root = find_root(node) + + if does_tree_import(package, name, root): + return + + # figure out where to insert the new import. First try to find + # the first import and then skip to the last one. + insert_pos = offset = 0 + for idx, node in enumerate(root.children): + if not is_import_stmt(node): + continue + for offset, node2 in enumerate(root.children[idx:]): + if not is_import_stmt(node2): + break + insert_pos = idx + offset + break + + # if there are no imports where we can insert, find the docstring. + # if that also fails, we stick to the beginning of the file + if insert_pos == 0: + for idx, node in enumerate(root.children): + if (node.type == syms.simple_stmt and node.children and + node.children[0].type == token.STRING): + insert_pos = idx + 1 + break + + if package is None: + import_ = Node(syms.import_name, [ + Leaf(token.NAME, u"import"), + Leaf(token.NAME, name, prefix=u" ") + ]) + else: + import_ = FromImport(package, [Leaf(token.NAME, name, prefix=u" ")]) + + children = [import_, Newline()] + root.insert_child(insert_pos, Node(syms.simple_stmt, children)) + + +_def_syms = set([syms.classdef, syms.funcdef]) +def find_binding(name, node, package=None): + """ Returns the node which binds variable name, otherwise None. + If optional argument package is supplied, only imports will + be returned. + See test cases for examples.""" + for child in node.children: + ret = None + if child.type == syms.for_stmt: + if _find(name, child.children[1]): + return child + n = find_binding(name, make_suite(child.children[-1]), package) + if n: ret = n + elif child.type in (syms.if_stmt, syms.while_stmt): + n = find_binding(name, make_suite(child.children[-1]), package) + if n: ret = n + elif child.type == syms.try_stmt: + n = find_binding(name, make_suite(child.children[2]), package) + if n: + ret = n + else: + for i, kid in enumerate(child.children[3:]): + if kid.type == token.COLON and kid.value == ":": + # i+3 is the colon, i+4 is the suite + n = find_binding(name, make_suite(child.children[i+4]), package) + if n: ret = n + elif child.type in _def_syms and child.children[1].value == name: + ret = child + elif _is_import_binding(child, name, package): + ret = child + elif child.type == syms.simple_stmt: + ret = find_binding(name, child, package) + elif child.type == syms.expr_stmt: + if _find(name, child.children[0]): + ret = child + + if ret: + if not package: + return ret + if is_import(ret): + return ret + return None + +_block_syms = set([syms.funcdef, syms.classdef, syms.trailer]) +def _find(name, node): + nodes = [node] + while nodes: + node = nodes.pop() + if node.type > 256 and node.type not in _block_syms: + nodes.extend(node.children) + elif node.type == token.NAME and node.value == name: + return node + return None + +def _is_import_binding(node, name, package=None): + """ Will reuturn node if node will import name, or node + will import * from package. None is returned otherwise. + See test cases for examples. """ + + if node.type == syms.import_name and not package: + imp = node.children[1] + if imp.type == syms.dotted_as_names: + for child in imp.children: + if child.type == syms.dotted_as_name: + if child.children[2].value == name: + return node + elif child.type == token.NAME and child.value == name: + return node + elif imp.type == syms.dotted_as_name: + last = imp.children[-1] + if last.type == token.NAME and last.value == name: + return node + elif imp.type == token.NAME and imp.value == name: + return node + elif node.type == syms.import_from: + # unicode(...) is used to make life easier here, because + # from a.b import parses to ['import', ['a', '.', 'b'], ...] + if package and unicode(node.children[1]).strip() != package: + return None + n = node.children[3] + if package and _find(u"as", n): + # See test_from_import_as for explanation + return None + elif n.type == syms.import_as_names and _find(name, n): + return node + elif n.type == syms.import_as_name: + child = n.children[2] + if child.type == token.NAME and child.value == name: + return node + elif n.type == token.NAME and n.value == name: + return node + elif package and n.type == token.STAR: + return node + return None diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/__init__.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..b93054b3ecf3a5af96f4772e7208e7a18b5dd4a4 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/__init__.py @@ -0,0 +1 @@ +# Dummy file to make this directory a package. diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_apply.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_apply.py new file mode 100644 index 0000000000000000000000000000000000000000..a7dc3a046d8f5e392e679c83989c7f924edc59ed --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_apply.py @@ -0,0 +1,59 @@ +# Copyright 2006 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer for apply(). + +This converts apply(func, v, k) into (func)(*v, **k).""" + +# Local imports +from .. import pytree +from ..pgen2 import token +from .. import fixer_base +from ..fixer_util import Call, Comma, parenthesize + +class FixApply(fixer_base.BaseFix): + BM_compatible = True + + PATTERN = """ + power< 'apply' + trailer< + '(' + arglist< + (not argument + ')' + > + > + """ + + def transform(self, node, results): + syms = self.syms + assert results + func = results["func"] + args = results["args"] + kwds = results.get("kwds") + prefix = node.prefix + func = func.clone() + if (func.type not in (token.NAME, syms.atom) and + (func.type != syms.power or + func.children[-2].type == token.DOUBLESTAR)): + # Need to parenthesize + func = parenthesize(func) + func.prefix = "" + args = args.clone() + args.prefix = "" + if kwds is not None: + kwds = kwds.clone() + kwds.prefix = "" + l_newargs = [pytree.Leaf(token.STAR, u"*"), args] + if kwds is not None: + l_newargs.extend([Comma(), + pytree.Leaf(token.DOUBLESTAR, u"**"), + kwds]) + l_newargs[-2].prefix = u" " # that's the ** token + # XXX Sometimes we could be cleverer, e.g. apply(f, (x, y) + t) + # can be translated into f(x, y, *t) instead of f(*(x, y) + t) + #new = pytree.Node(syms.power, (func, ArgList(l_newargs))) + return Call(func, l_newargs, prefix=prefix) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_basestring.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_basestring.py new file mode 100644 index 0000000000000000000000000000000000000000..a3c9a436492e9c0ec495b7217ee02da91b0b82ed --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_basestring.py @@ -0,0 +1,14 @@ +"""Fixer for basestring -> str.""" +# Author: Christian Heimes + +# Local imports +from .. import fixer_base +from ..fixer_util import Name + +class FixBasestring(fixer_base.BaseFix): + BM_compatible = True + + PATTERN = "'basestring'" + + def transform(self, node, results): + return Name(u"str", prefix=node.prefix) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_buffer.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_buffer.py new file mode 100644 index 0000000000000000000000000000000000000000..c6b092802480f22b57395a86e3f6c7ebf5da5c00 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_buffer.py @@ -0,0 +1,22 @@ +# Copyright 2007 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer that changes buffer(...) into memoryview(...).""" + +# Local imports +from .. import fixer_base +from ..fixer_util import Name + + +class FixBuffer(fixer_base.BaseFix): + BM_compatible = True + + explicit = True # The user must ask for this fixer + + PATTERN = """ + power< name='buffer' trailer< '(' [any] ')' > any* > + """ + + def transform(self, node, results): + name = results["name"] + name.replace(Name(u"memoryview", prefix=name.prefix)) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_callable.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_callable.py new file mode 100644 index 0000000000000000000000000000000000000000..df33d614ba1b6ca4bac88b692f83bd7a7e2b1439 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_callable.py @@ -0,0 +1,37 @@ +# Copyright 2007 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer for callable(). + +This converts callable(obj) into isinstance(obj, collections.Callable), adding a +collections import if needed.""" + +# Local imports +from lib2to3 import fixer_base +from lib2to3.fixer_util import Call, Name, String, Attr, touch_import + +class FixCallable(fixer_base.BaseFix): + BM_compatible = True + + order = "pre" + + # Ignore callable(*args) or use of keywords. + # Either could be a hint that the builtin callable() is not being used. + PATTERN = """ + power< 'callable' + trailer< lpar='(' + ( not(arglist | argument) any ','> ) + rpar=')' > + after=any* + > + """ + + def transform(self, node, results): + func = results['func'] + + touch_import(None, u'collections', node=node) + + args = [func.clone(), String(u', ')] + args.extend(Attr(Name(u'collections'), Name(u'Callable'))) + return Call(Name(u'isinstance'), args, prefix=node.prefix) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_dict.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_dict.py new file mode 100644 index 0000000000000000000000000000000000000000..f681e4d71324bd3d1a848e22ef9460bd20b6486e --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_dict.py @@ -0,0 +1,107 @@ +# Copyright 2007 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer for dict methods. + +d.keys() -> list(d.keys()) +d.items() -> list(d.items()) +d.values() -> list(d.values()) + +d.iterkeys() -> iter(d.keys()) +d.iteritems() -> iter(d.items()) +d.itervalues() -> iter(d.values()) + +d.viewkeys() -> d.keys() +d.viewitems() -> d.items() +d.viewvalues() -> d.values() + +Except in certain very specific contexts: the iter() can be dropped +when the context is list(), sorted(), iter() or for...in; the list() +can be dropped when the context is list() or sorted() (but not iter() +or for...in!). Special contexts that apply to both: list(), sorted(), tuple() +set(), any(), all(), sum(). + +Note: iter(d.keys()) could be written as iter(d) but since the +original d.iterkeys() was also redundant we don't fix this. And there +are (rare) contexts where it makes a difference (e.g. when passing it +as an argument to a function that introspects the argument). +""" + +# Local imports +from .. import pytree +from .. import patcomp +from ..pgen2 import token +from .. import fixer_base +from ..fixer_util import Name, Call, LParen, RParen, ArgList, Dot +from .. import fixer_util + + +iter_exempt = fixer_util.consuming_calls | set(["iter"]) + + +class FixDict(fixer_base.BaseFix): + BM_compatible = True + + PATTERN = """ + power< head=any+ + trailer< '.' method=('keys'|'items'|'values'| + 'iterkeys'|'iteritems'|'itervalues'| + 'viewkeys'|'viewitems'|'viewvalues') > + parens=trailer< '(' ')' > + tail=any* + > + """ + + def transform(self, node, results): + head = results["head"] + method = results["method"][0] # Extract node for method name + tail = results["tail"] + syms = self.syms + method_name = method.value + isiter = method_name.startswith(u"iter") + isview = method_name.startswith(u"view") + if isiter or isview: + method_name = method_name[4:] + assert method_name in (u"keys", u"items", u"values"), repr(method) + head = [n.clone() for n in head] + tail = [n.clone() for n in tail] + special = not tail and self.in_special_context(node, isiter) + args = head + [pytree.Node(syms.trailer, + [Dot(), + Name(method_name, + prefix=method.prefix)]), + results["parens"].clone()] + new = pytree.Node(syms.power, args) + if not (special or isview): + new.prefix = u"" + new = Call(Name(u"iter" if isiter else u"list"), [new]) + if tail: + new = pytree.Node(syms.power, [new] + tail) + new.prefix = node.prefix + return new + + P1 = "power< func=NAME trailer< '(' node=any ')' > any* >" + p1 = patcomp.compile_pattern(P1) + + P2 = """for_stmt< 'for' any 'in' node=any ':' any* > + | comp_for< 'for' any 'in' node=any any* > + """ + p2 = patcomp.compile_pattern(P2) + + def in_special_context(self, node, isiter): + if node.parent is None: + return False + results = {} + if (node.parent.parent is not None and + self.p1.match(node.parent.parent, results) and + results["node"] is node): + if isiter: + # iter(d.iterkeys()) -> iter(d.keys()), etc. + return results["func"].value in iter_exempt + else: + # list(d.keys()) -> list(d.keys()), etc. + return results["func"].value in fixer_util.consuming_calls + if not isiter: + return False + # for ... in d.iterkeys() -> for ... in d.keys(), etc. + return self.p2.match(node.parent, results) and results["node"] is node diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_except.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_except.py new file mode 100644 index 0000000000000000000000000000000000000000..e324718f64905b5e0aa242610787242ce6dea0c1 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_except.py @@ -0,0 +1,93 @@ +"""Fixer for except statements with named exceptions. + +The following cases will be converted: + +- "except E, T:" where T is a name: + + except E as T: + +- "except E, T:" where T is not a name, tuple or list: + + except E as t: + T = t + + This is done because the target of an "except" clause must be a + name. + +- "except E, T:" where T is a tuple or list literal: + + except E as t: + T = t.args +""" +# Author: Collin Winter + +# Local imports +from .. import pytree +from ..pgen2 import token +from .. import fixer_base +from ..fixer_util import Assign, Attr, Name, is_tuple, is_list, syms + +def find_excepts(nodes): + for i, n in enumerate(nodes): + if n.type == syms.except_clause: + if n.children[0].value == u'except': + yield (n, nodes[i+2]) + +class FixExcept(fixer_base.BaseFix): + BM_compatible = True + + PATTERN = """ + try_stmt< 'try' ':' (simple_stmt | suite) + cleanup=(except_clause ':' (simple_stmt | suite))+ + tail=(['except' ':' (simple_stmt | suite)] + ['else' ':' (simple_stmt | suite)] + ['finally' ':' (simple_stmt | suite)]) > + """ + + def transform(self, node, results): + syms = self.syms + + tail = [n.clone() for n in results["tail"]] + + try_cleanup = [ch.clone() for ch in results["cleanup"]] + for except_clause, e_suite in find_excepts(try_cleanup): + if len(except_clause.children) == 4: + (E, comma, N) = except_clause.children[1:4] + comma.replace(Name(u"as", prefix=u" ")) + + if N.type != token.NAME: + # Generate a new N for the except clause + new_N = Name(self.new_name(), prefix=u" ") + target = N.clone() + target.prefix = u"" + N.replace(new_N) + new_N = new_N.clone() + + # Insert "old_N = new_N" as the first statement in + # the except body. This loop skips leading whitespace + # and indents + #TODO(cwinter) suite-cleanup + suite_stmts = e_suite.children + for i, stmt in enumerate(suite_stmts): + if isinstance(stmt, pytree.Node): + break + + # The assignment is different if old_N is a tuple or list + # In that case, the assignment is old_N = new_N.args + if is_tuple(N) or is_list(N): + assign = Assign(target, Attr(new_N, Name(u'args'))) + else: + assign = Assign(target, new_N) + + #TODO(cwinter) stopgap until children becomes a smart list + for child in reversed(suite_stmts[:i]): + e_suite.insert_child(0, child) + e_suite.insert_child(i, assign) + elif N.prefix == u"": + # No space after a comma is legal; no space after "as", + # not so much. + N.prefix = u" " + + #TODO(cwinter) fix this when children becomes a smart list + children = [c.clone() for c in node.children[:3]] + try_cleanup + tail + return pytree.Node(node.type, children) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_exec.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_exec.py new file mode 100644 index 0000000000000000000000000000000000000000..50e185445453bdfe3db1abf31834607ac9d71f2f --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_exec.py @@ -0,0 +1,40 @@ +# Copyright 2006 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer for exec. + +This converts usages of the exec statement into calls to a built-in +exec() function. + +exec code in ns1, ns2 -> exec(code, ns1, ns2) +""" + +# Local imports +from .. import pytree +from .. import fixer_base +from ..fixer_util import Comma, Name, Call + + +class FixExec(fixer_base.BaseFix): + BM_compatible = True + + PATTERN = """ + exec_stmt< 'exec' a=any 'in' b=any [',' c=any] > + | + exec_stmt< 'exec' (not atom<'(' [any] ')'>) a=any > + """ + + def transform(self, node, results): + assert results + syms = self.syms + a = results["a"] + b = results.get("b") + c = results.get("c") + args = [a.clone()] + args[0].prefix = "" + if b is not None: + args.extend([Comma(), b.clone()]) + if c is not None: + args.extend([Comma(), c.clone()]) + + return Call(Name(u"exec"), args, prefix=node.prefix) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_execfile.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_execfile.py new file mode 100644 index 0000000000000000000000000000000000000000..2f29d3b281a901bd038da2c401d59fdcf4124e22 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_execfile.py @@ -0,0 +1,52 @@ +# Copyright 2006 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer for execfile. + +This converts usages of the execfile function into calls to the built-in +exec() function. +""" + +from .. import fixer_base +from ..fixer_util import (Comma, Name, Call, LParen, RParen, Dot, Node, + ArgList, String, syms) + + +class FixExecfile(fixer_base.BaseFix): + BM_compatible = True + + PATTERN = """ + power< 'execfile' trailer< '(' arglist< filename=any [',' globals=any [',' locals=any ] ] > ')' > > + | + power< 'execfile' trailer< '(' filename=any ')' > > + """ + + def transform(self, node, results): + assert results + filename = results["filename"] + globals = results.get("globals") + locals = results.get("locals") + + # Copy over the prefix from the right parentheses end of the execfile + # call. + execfile_paren = node.children[-1].children[-1].clone() + # Construct open().read(). + open_args = ArgList([filename.clone()], rparen=execfile_paren) + open_call = Node(syms.power, [Name(u"open"), open_args]) + read = [Node(syms.trailer, [Dot(), Name(u'read')]), + Node(syms.trailer, [LParen(), RParen()])] + open_expr = [open_call] + read + # Wrap the open call in a compile call. This is so the filename will be + # preserved in the execed code. + filename_arg = filename.clone() + filename_arg.prefix = u" " + exec_str = String(u"'exec'", u" ") + compile_args = open_expr + [Comma(), filename_arg, Comma(), exec_str] + compile_call = Call(Name(u"compile"), compile_args, u"") + # Finally, replace the execfile call with an exec call. + args = [compile_call] + if globals is not None: + args.extend([Comma(), globals.clone()]) + if locals is not None: + args.extend([Comma(), locals.clone()]) + return Call(Name(u"exec"), args, prefix=node.prefix) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_exitfunc.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_exitfunc.py new file mode 100644 index 0000000000000000000000000000000000000000..89fb3db53367a97fd5614a04571cbcbd57ff3c5a --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_exitfunc.py @@ -0,0 +1,72 @@ +""" +Convert use of sys.exitfunc to use the atexit module. +""" + +# Author: Benjamin Peterson + +from lib2to3 import pytree, fixer_base +from lib2to3.fixer_util import Name, Attr, Call, Comma, Newline, syms + + +class FixExitfunc(fixer_base.BaseFix): + keep_line_order = True + BM_compatible = True + + PATTERN = """ + ( + sys_import=import_name<'import' + ('sys' + | + dotted_as_names< (any ',')* 'sys' (',' any)* > + ) + > + | + expr_stmt< + power< 'sys' trailer< '.' 'exitfunc' > > + '=' func=any > + ) + """ + + def __init__(self, *args): + super(FixExitfunc, self).__init__(*args) + + def start_tree(self, tree, filename): + super(FixExitfunc, self).start_tree(tree, filename) + self.sys_import = None + + def transform(self, node, results): + # First, find a the sys import. We'll just hope it's global scope. + if "sys_import" in results: + if self.sys_import is None: + self.sys_import = results["sys_import"] + return + + func = results["func"].clone() + func.prefix = u"" + register = pytree.Node(syms.power, + Attr(Name(u"atexit"), Name(u"register")) + ) + call = Call(register, [func], node.prefix) + node.replace(call) + + if self.sys_import is None: + # That's interesting. + self.warning(node, "Can't find sys import; Please add an atexit " + "import at the top of your file.") + return + + # Now add an atexit import after the sys import. + names = self.sys_import.children[1] + if names.type == syms.dotted_as_names: + names.append_child(Comma()) + names.append_child(Name(u"atexit", u" ")) + else: + containing_stmt = self.sys_import.parent + position = containing_stmt.children.index(self.sys_import) + stmt_container = containing_stmt.parent + new_import = pytree.Node(syms.import_name, + [Name(u"import"), Name(u"atexit", u" ")] + ) + new = pytree.Node(syms.simple_stmt, [new_import]) + containing_stmt.insert_child(position + 1, Newline()) + containing_stmt.insert_child(position + 2, new) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_filter.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_filter.py new file mode 100644 index 0000000000000000000000000000000000000000..18ee2ffc0627113d4d54a46d02294b30bd8421eb --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_filter.py @@ -0,0 +1,76 @@ +# Copyright 2007 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer that changes filter(F, X) into list(filter(F, X)). + +We avoid the transformation if the filter() call is directly contained +in iter(<>), list(<>), tuple(<>), sorted(<>), ...join(<>), or +for V in <>:. + +NOTE: This is still not correct if the original code was depending on +filter(F, X) to return a string if X is a string and a tuple if X is a +tuple. That would require type inference, which we don't do. Let +Python 2.6 figure it out. +""" + +# Local imports +from ..pgen2 import token +from .. import fixer_base +from ..fixer_util import Name, Call, ListComp, in_special_context + +class FixFilter(fixer_base.ConditionalFix): + BM_compatible = True + + PATTERN = """ + filter_lambda=power< + 'filter' + trailer< + '(' + arglist< + lambdef< 'lambda' + (fp=NAME | vfpdef< '(' fp=NAME ')'> ) ':' xp=any + > + ',' + it=any + > + ')' + > + > + | + power< + 'filter' + trailer< '(' arglist< none='None' ',' seq=any > ')' > + > + | + power< + 'filter' + args=trailer< '(' [any] ')' > + > + """ + + skip_on = "future_builtins.filter" + + def transform(self, node, results): + if self.should_skip(node): + return + + if "filter_lambda" in results: + new = ListComp(results.get("fp").clone(), + results.get("fp").clone(), + results.get("it").clone(), + results.get("xp").clone()) + + elif "none" in results: + new = ListComp(Name(u"_f"), + Name(u"_f"), + results["seq"].clone(), + Name(u"_f")) + + else: + if in_special_context(node): + return None + new = node.clone() + new.prefix = u"" + new = Call(Name(u"list"), [new]) + new.prefix = node.prefix + return new diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_funcattrs.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_funcattrs.py new file mode 100644 index 0000000000000000000000000000000000000000..9e45c028574f3d37ea6ee0a61e5a1afc3380a8bc --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_funcattrs.py @@ -0,0 +1,21 @@ +"""Fix function attribute names (f.func_x -> f.__x__).""" +# Author: Collin Winter + +# Local imports +from .. import fixer_base +from ..fixer_util import Name + + +class FixFuncattrs(fixer_base.BaseFix): + BM_compatible = True + + PATTERN = """ + power< any+ trailer< '.' attr=('func_closure' | 'func_doc' | 'func_globals' + | 'func_name' | 'func_defaults' | 'func_code' + | 'func_dict') > any* > + """ + + def transform(self, node, results): + attr = results["attr"][0] + attr.replace(Name((u"__%s__" % attr.value[5:]), + prefix=attr.prefix)) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_future.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_future.py new file mode 100644 index 0000000000000000000000000000000000000000..fbcb86af0791338e4edebd2f68bd49cd7a9160c2 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_future.py @@ -0,0 +1,22 @@ +"""Remove __future__ imports + +from __future__ import foo is replaced with an empty line. +""" +# Author: Christian Heimes + +# Local imports +from .. import fixer_base +from ..fixer_util import BlankLine + +class FixFuture(fixer_base.BaseFix): + BM_compatible = True + + PATTERN = """import_from< 'from' module_name="__future__" 'import' any >""" + + # This should be run last -- some things check for the import + run_order = 10 + + def transform(self, node, results): + new = BlankLine() + new.prefix = node.prefix + return new diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_getcwdu.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_getcwdu.py new file mode 100644 index 0000000000000000000000000000000000000000..82233c8993b35e2e6f0915731f80e0cf5341fc7d --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_getcwdu.py @@ -0,0 +1,19 @@ +""" +Fixer that changes os.getcwdu() to os.getcwd(). +""" +# Author: Victor Stinner + +# Local imports +from .. import fixer_base +from ..fixer_util import Name + +class FixGetcwdu(fixer_base.BaseFix): + BM_compatible = True + + PATTERN = """ + power< 'os' trailer< dot='.' name='getcwdu' > any* > + """ + + def transform(self, node, results): + name = results["name"] + name.replace(Name(u"getcwd", prefix=name.prefix)) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_has_key.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_has_key.py new file mode 100644 index 0000000000000000000000000000000000000000..bead4cb51cde860bd4803eeeccc1122a87a30d6d --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_has_key.py @@ -0,0 +1,110 @@ +# Copyright 2006 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer for has_key(). + +Calls to .has_key() methods are expressed in terms of the 'in' +operator: + + d.has_key(k) -> k in d + +CAVEATS: +1) While the primary target of this fixer is dict.has_key(), the + fixer will change any has_key() method call, regardless of its + class. + +2) Cases like this will not be converted: + + m = d.has_key + if m(k): + ... + + Only *calls* to has_key() are converted. While it is possible to + convert the above to something like + + m = d.__contains__ + if m(k): + ... + + this is currently not done. +""" + +# Local imports +from .. import pytree +from ..pgen2 import token +from .. import fixer_base +from ..fixer_util import Name, parenthesize + + +class FixHasKey(fixer_base.BaseFix): + BM_compatible = True + + PATTERN = """ + anchor=power< + before=any+ + trailer< '.' 'has_key' > + trailer< + '(' + ( not(arglist | argument) arg=any ','> + ) + ')' + > + after=any* + > + | + negation=not_test< + 'not' + anchor=power< + before=any+ + trailer< '.' 'has_key' > + trailer< + '(' + ( not(arglist | argument) arg=any ','> + ) + ')' + > + > + > + """ + + def transform(self, node, results): + assert results + syms = self.syms + if (node.parent.type == syms.not_test and + self.pattern.match(node.parent)): + # Don't transform a node matching the first alternative of the + # pattern when its parent matches the second alternative + return None + negation = results.get("negation") + anchor = results["anchor"] + prefix = node.prefix + before = [n.clone() for n in results["before"]] + arg = results["arg"].clone() + after = results.get("after") + if after: + after = [n.clone() for n in after] + if arg.type in (syms.comparison, syms.not_test, syms.and_test, + syms.or_test, syms.test, syms.lambdef, syms.argument): + arg = parenthesize(arg) + if len(before) == 1: + before = before[0] + else: + before = pytree.Node(syms.power, before) + before.prefix = u" " + n_op = Name(u"in", prefix=u" ") + if negation: + n_not = Name(u"not", prefix=u" ") + n_op = pytree.Node(syms.comp_op, (n_not, n_op)) + new = pytree.Node(syms.comparison, (arg, n_op, before)) + if after: + new = parenthesize(new) + new = pytree.Node(syms.power, (new,) + tuple(after)) + if node.parent.type in (syms.comparison, syms.expr, syms.xor_expr, + syms.and_expr, syms.shift_expr, + syms.arith_expr, syms.term, + syms.factor, syms.power): + new = parenthesize(new) + new.prefix = prefix + return new diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_idioms.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_idioms.py new file mode 100644 index 0000000000000000000000000000000000000000..37b6eefa513473507ff586611604cdab3bb34bcf --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_idioms.py @@ -0,0 +1,152 @@ +"""Adjust some old Python 2 idioms to their modern counterparts. + +* Change some type comparisons to isinstance() calls: + type(x) == T -> isinstance(x, T) + type(x) is T -> isinstance(x, T) + type(x) != T -> not isinstance(x, T) + type(x) is not T -> not isinstance(x, T) + +* Change "while 1:" into "while True:". + +* Change both + + v = list(EXPR) + v.sort() + foo(v) + +and the more general + + v = EXPR + v.sort() + foo(v) + +into + + v = sorted(EXPR) + foo(v) +""" +# Author: Jacques Frechet, Collin Winter + +# Local imports +from .. import fixer_base +from ..fixer_util import Call, Comma, Name, Node, BlankLine, syms + +CMP = "(n='!=' | '==' | 'is' | n=comp_op< 'is' 'not' >)" +TYPE = "power< 'type' trailer< '(' x=any ')' > >" + +class FixIdioms(fixer_base.BaseFix): + explicit = True # The user must ask for this fixer + + PATTERN = r""" + isinstance=comparison< %s %s T=any > + | + isinstance=comparison< T=any %s %s > + | + while_stmt< 'while' while='1' ':' any+ > + | + sorted=any< + any* + simple_stmt< + expr_stmt< id1=any '=' + power< list='list' trailer< '(' (not arglist) any ')' > > + > + '\n' + > + sort= + simple_stmt< + power< id2=any + trailer< '.' 'sort' > trailer< '(' ')' > + > + '\n' + > + next=any* + > + | + sorted=any< + any* + simple_stmt< expr_stmt< id1=any '=' expr=any > '\n' > + sort= + simple_stmt< + power< id2=any + trailer< '.' 'sort' > trailer< '(' ')' > + > + '\n' + > + next=any* + > + """ % (TYPE, CMP, CMP, TYPE) + + def match(self, node): + r = super(FixIdioms, self).match(node) + # If we've matched one of the sort/sorted subpatterns above, we + # want to reject matches where the initial assignment and the + # subsequent .sort() call involve different identifiers. + if r and "sorted" in r: + if r["id1"] == r["id2"]: + return r + return None + return r + + def transform(self, node, results): + if "isinstance" in results: + return self.transform_isinstance(node, results) + elif "while" in results: + return self.transform_while(node, results) + elif "sorted" in results: + return self.transform_sort(node, results) + else: + raise RuntimeError("Invalid match") + + def transform_isinstance(self, node, results): + x = results["x"].clone() # The thing inside of type() + T = results["T"].clone() # The type being compared against + x.prefix = u"" + T.prefix = u" " + test = Call(Name(u"isinstance"), [x, Comma(), T]) + if "n" in results: + test.prefix = u" " + test = Node(syms.not_test, [Name(u"not"), test]) + test.prefix = node.prefix + return test + + def transform_while(self, node, results): + one = results["while"] + one.replace(Name(u"True", prefix=one.prefix)) + + def transform_sort(self, node, results): + sort_stmt = results["sort"] + next_stmt = results["next"] + list_call = results.get("list") + simple_expr = results.get("expr") + + if list_call: + list_call.replace(Name(u"sorted", prefix=list_call.prefix)) + elif simple_expr: + new = simple_expr.clone() + new.prefix = u"" + simple_expr.replace(Call(Name(u"sorted"), [new], + prefix=simple_expr.prefix)) + else: + raise RuntimeError("should not have reached here") + sort_stmt.remove() + + btwn = sort_stmt.prefix + # Keep any prefix lines between the sort_stmt and the list_call and + # shove them right after the sorted() call. + if u"\n" in btwn: + if next_stmt: + # The new prefix should be everything from the sort_stmt's + # prefix up to the last newline, then the old prefix after a new + # line. + prefix_lines = (btwn.rpartition(u"\n")[0], next_stmt[0].prefix) + next_stmt[0].prefix = u"\n".join(prefix_lines) + else: + assert list_call.parent + assert list_call.next_sibling is None + # Put a blank line after list_call and set its prefix. + end_line = BlankLine() + list_call.parent.append_child(end_line) + assert list_call.next_sibling is end_line + # The new prefix should be everything up to the first new line + # of sort_stmt's prefix. + end_line.prefix = btwn.rpartition(u"\n")[0] diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_import.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_import.py new file mode 100644 index 0000000000000000000000000000000000000000..88e9d10334f694df7182b19c3ce9995dca48e0e4 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_import.py @@ -0,0 +1,99 @@ +"""Fixer for import statements. +If spam is being imported from the local directory, this import: + from spam import eggs +Becomes: + from .spam import eggs + +And this import: + import spam +Becomes: + from . import spam +""" + +# Local imports +from .. import fixer_base +from os.path import dirname, join, exists, sep +from ..fixer_util import FromImport, syms, token + + +def traverse_imports(names): + """ + Walks over all the names imported in a dotted_as_names node. + """ + pending = [names] + while pending: + node = pending.pop() + if node.type == token.NAME: + yield node.value + elif node.type == syms.dotted_name: + yield "".join([ch.value for ch in node.children]) + elif node.type == syms.dotted_as_name: + pending.append(node.children[0]) + elif node.type == syms.dotted_as_names: + pending.extend(node.children[::-2]) + else: + raise AssertionError("unknown node type") + + +class FixImport(fixer_base.BaseFix): + BM_compatible = True + + PATTERN = """ + import_from< 'from' imp=any 'import' ['('] any [')'] > + | + import_name< 'import' imp=any > + """ + + def start_tree(self, tree, name): + super(FixImport, self).start_tree(tree, name) + self.skip = "absolute_import" in tree.future_features + + def transform(self, node, results): + if self.skip: + return + imp = results['imp'] + + if node.type == syms.import_from: + # Some imps are top-level (eg: 'import ham') + # some are first level (eg: 'import ham.eggs') + # some are third level (eg: 'import ham.eggs as spam') + # Hence, the loop + while not hasattr(imp, 'value'): + imp = imp.children[0] + if self.probably_a_local_import(imp.value): + imp.value = u"." + imp.value + imp.changed() + else: + have_local = False + have_absolute = False + for mod_name in traverse_imports(imp): + if self.probably_a_local_import(mod_name): + have_local = True + else: + have_absolute = True + if have_absolute: + if have_local: + # We won't handle both sibling and absolute imports in the + # same statement at the moment. + self.warning(node, "absolute and local imports together") + return + + new = FromImport(u".", [imp]) + new.prefix = node.prefix + return new + + def probably_a_local_import(self, imp_name): + if imp_name.startswith(u"."): + # Relative imports are certainly not local imports. + return False + imp_name = imp_name.split(u".", 1)[0] + base_path = dirname(self.filename) + base_path = join(base_path, imp_name) + # If there is no __init__.py next to the file its not in a package + # so can't be a relative import. + if not exists(join(dirname(base_path), "__init__.py")): + return False + for ext in [".py", sep, ".pyc", ".so", ".sl", ".pyd"]: + if exists(base_path + ext): + return True + return False diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_imports.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_imports.py new file mode 100644 index 0000000000000000000000000000000000000000..93c9e6787b164b75045ff321a5df2dba536d6e89 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_imports.py @@ -0,0 +1,145 @@ +"""Fix incompatible imports and module references.""" +# Authors: Collin Winter, Nick Edds + +# Local imports +from .. import fixer_base +from ..fixer_util import Name, attr_chain + +MAPPING = {'StringIO': 'io', + 'cStringIO': 'io', + 'cPickle': 'pickle', + '__builtin__' : 'builtins', + 'copy_reg': 'copyreg', + 'Queue': 'queue', + 'SocketServer': 'socketserver', + 'ConfigParser': 'configparser', + 'repr': 'reprlib', + 'FileDialog': 'tkinter.filedialog', + 'tkFileDialog': 'tkinter.filedialog', + 'SimpleDialog': 'tkinter.simpledialog', + 'tkSimpleDialog': 'tkinter.simpledialog', + 'tkColorChooser': 'tkinter.colorchooser', + 'tkCommonDialog': 'tkinter.commondialog', + 'Dialog': 'tkinter.dialog', + 'Tkdnd': 'tkinter.dnd', + 'tkFont': 'tkinter.font', + 'tkMessageBox': 'tkinter.messagebox', + 'ScrolledText': 'tkinter.scrolledtext', + 'Tkconstants': 'tkinter.constants', + 'Tix': 'tkinter.tix', + 'ttk': 'tkinter.ttk', + 'Tkinter': 'tkinter', + 'markupbase': '_markupbase', + '_winreg': 'winreg', + 'thread': '_thread', + 'dummy_thread': '_dummy_thread', + # anydbm and whichdb are handled by fix_imports2 + 'dbhash': 'dbm.bsd', + 'dumbdbm': 'dbm.dumb', + 'dbm': 'dbm.ndbm', + 'gdbm': 'dbm.gnu', + 'xmlrpclib': 'xmlrpc.client', + 'DocXMLRPCServer': 'xmlrpc.server', + 'SimpleXMLRPCServer': 'xmlrpc.server', + 'httplib': 'http.client', + 'htmlentitydefs' : 'html.entities', + 'HTMLParser' : 'html.parser', + 'Cookie': 'http.cookies', + 'cookielib': 'http.cookiejar', + 'BaseHTTPServer': 'http.server', + 'SimpleHTTPServer': 'http.server', + 'CGIHTTPServer': 'http.server', + #'test.test_support': 'test.support', + 'commands': 'subprocess', + 'UserString' : 'collections', + 'UserList' : 'collections', + 'urlparse' : 'urllib.parse', + 'robotparser' : 'urllib.robotparser', +} + + +def alternates(members): + return "(" + "|".join(map(repr, members)) + ")" + + +def build_pattern(mapping=MAPPING): + mod_list = ' | '.join(["module_name='%s'" % key for key in mapping]) + bare_names = alternates(mapping.keys()) + + yield """name_import=import_name< 'import' ((%s) | + multiple_imports=dotted_as_names< any* (%s) any* >) > + """ % (mod_list, mod_list) + yield """import_from< 'from' (%s) 'import' ['('] + ( any | import_as_name< any 'as' any > | + import_as_names< any* >) [')'] > + """ % mod_list + yield """import_name< 'import' (dotted_as_name< (%s) 'as' any > | + multiple_imports=dotted_as_names< + any* dotted_as_name< (%s) 'as' any > any* >) > + """ % (mod_list, mod_list) + + # Find usages of module members in code e.g. thread.foo(bar) + yield "power< bare_with_attr=(%s) trailer<'.' any > any* >" % bare_names + + +class FixImports(fixer_base.BaseFix): + + BM_compatible = True + keep_line_order = True + # This is overridden in fix_imports2. + mapping = MAPPING + + # We want to run this fixer late, so fix_import doesn't try to make stdlib + # renames into relative imports. + run_order = 6 + + def build_pattern(self): + return "|".join(build_pattern(self.mapping)) + + def compile_pattern(self): + # We override this, so MAPPING can be pragmatically altered and the + # changes will be reflected in PATTERN. + self.PATTERN = self.build_pattern() + super(FixImports, self).compile_pattern() + + # Don't match the node if it's within another match. + def match(self, node): + match = super(FixImports, self).match + results = match(node) + if results: + # Module usage could be in the trailer of an attribute lookup, so we + # might have nested matches when "bare_with_attr" is present. + if "bare_with_attr" not in results and \ + any(match(obj) for obj in attr_chain(node, "parent")): + return False + return results + return False + + def start_tree(self, tree, filename): + super(FixImports, self).start_tree(tree, filename) + self.replace = {} + + def transform(self, node, results): + import_mod = results.get("module_name") + if import_mod: + mod_name = import_mod.value + new_name = unicode(self.mapping[mod_name]) + import_mod.replace(Name(new_name, prefix=import_mod.prefix)) + if "name_import" in results: + # If it's not a "from x import x, y" or "import x as y" import, + # marked its usage to be replaced. + self.replace[mod_name] = new_name + if "multiple_imports" in results: + # This is a nasty hack to fix multiple imports on a line (e.g., + # "import StringIO, urlparse"). The problem is that I can't + # figure out an easy way to make a pattern recognize the keys of + # MAPPING randomly sprinkled in an import statement. + results = self.match(node) + if results: + self.transform(node, results) + else: + # Replace usage of the module. + bare_name = results["bare_with_attr"][0] + new_name = self.replace.get(bare_name.value) + if new_name: + bare_name.replace(Name(new_name, prefix=bare_name.prefix)) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_imports2.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_imports2.py new file mode 100644 index 0000000000000000000000000000000000000000..9a33c67b1dc1940b2e271fad30b73f8e06b24e33 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_imports2.py @@ -0,0 +1,16 @@ +"""Fix incompatible imports and module references that must be fixed after +fix_imports.""" +from . import fix_imports + + +MAPPING = { + 'whichdb': 'dbm', + 'anydbm': 'dbm', + } + + +class FixImports2(fix_imports.FixImports): + + run_order = 7 + + mapping = MAPPING diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_input.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_input.py new file mode 100644 index 0000000000000000000000000000000000000000..fbf4c72f5c9d8bb3f05da8b25d5bb3fe59d113bf --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_input.py @@ -0,0 +1,26 @@ +"""Fixer that changes input(...) into eval(input(...)).""" +# Author: Andre Roberge + +# Local imports +from .. import fixer_base +from ..fixer_util import Call, Name +from .. import patcomp + + +context = patcomp.compile_pattern("power< 'eval' trailer< '(' any ')' > >") + + +class FixInput(fixer_base.BaseFix): + BM_compatible = True + PATTERN = """ + power< 'input' args=trailer< '(' [any] ')' > > + """ + + def transform(self, node, results): + # If we're already wrapped in a eval() call, we're done. + if context.match(node.parent.parent): + return + + new = node.clone() + new.prefix = u"" + return Call(Name(u"eval"), [new], prefix=node.prefix) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_intern.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_intern.py new file mode 100644 index 0000000000000000000000000000000000000000..e7bb5052b4b5d9571da6b4b40941ddd27288a488 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_intern.py @@ -0,0 +1,46 @@ +# Copyright 2006 Georg Brandl. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer for intern(). + +intern(s) -> sys.intern(s)""" + +# Local imports +from .. import pytree +from .. import fixer_base +from ..fixer_util import Name, Attr, touch_import + + +class FixIntern(fixer_base.BaseFix): + BM_compatible = True + order = "pre" + + PATTERN = """ + power< 'intern' + trailer< lpar='(' + ( not(arglist | argument) any ','> ) + rpar=')' > + after=any* + > + """ + + def transform(self, node, results): + syms = self.syms + obj = results["obj"].clone() + if obj.type == syms.arglist: + newarglist = obj.clone() + else: + newarglist = pytree.Node(syms.arglist, [obj.clone()]) + after = results["after"] + if after: + after = [n.clone() for n in after] + new = pytree.Node(syms.power, + Attr(Name(u"sys"), Name(u"intern")) + + [pytree.Node(syms.trailer, + [results["lpar"].clone(), + newarglist, + results["rpar"].clone()])] + after) + new.prefix = node.prefix + touch_import(None, u'sys', node) + return new diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_isinstance.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_isinstance.py new file mode 100644 index 0000000000000000000000000000000000000000..4b04c8fd0c665a423e482f40de898fdcaa4ee305 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_isinstance.py @@ -0,0 +1,52 @@ +# Copyright 2008 Armin Ronacher. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer that cleans up a tuple argument to isinstance after the tokens +in it were fixed. This is mainly used to remove double occurrences of +tokens as a leftover of the long -> int / unicode -> str conversion. + +eg. isinstance(x, (int, long)) -> isinstance(x, (int, int)) + -> isinstance(x, int) +""" + +from .. import fixer_base +from ..fixer_util import token + + +class FixIsinstance(fixer_base.BaseFix): + BM_compatible = True + PATTERN = """ + power< + 'isinstance' + trailer< '(' arglist< any ',' atom< '(' + args=testlist_gexp< any+ > + ')' > > ')' > + > + """ + + run_order = 6 + + def transform(self, node, results): + names_inserted = set() + testlist = results["args"] + args = testlist.children + new_args = [] + iterator = enumerate(args) + for idx, arg in iterator: + if arg.type == token.NAME and arg.value in names_inserted: + if idx < len(args) - 1 and args[idx + 1].type == token.COMMA: + iterator.next() + continue + else: + new_args.append(arg) + if arg.type == token.NAME: + names_inserted.add(arg.value) + if new_args and new_args[-1].type == token.COMMA: + del new_args[-1] + if len(new_args) == 1: + atom = testlist.parent + new_args[0].prefix = atom.prefix + atom.replace(new_args[0]) + else: + args[:] = new_args + node.changed() diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_itertools.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_itertools.py new file mode 100644 index 0000000000000000000000000000000000000000..067641b8f86f5f6b1a1c4b0a7742fc0f5ea861e1 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_itertools.py @@ -0,0 +1,43 @@ +""" Fixer for itertools.(imap|ifilter|izip) --> (map|filter|zip) and + itertools.ifilterfalse --> itertools.filterfalse (bugs 2360-2363) + + imports from itertools are fixed in fix_itertools_import.py + + If itertools is imported as something else (ie: import itertools as it; + it.izip(spam, eggs)) method calls will not get fixed. + """ + +# Local imports +from .. import fixer_base +from ..fixer_util import Name + +class FixItertools(fixer_base.BaseFix): + BM_compatible = True + it_funcs = "('imap'|'ifilter'|'izip'|'izip_longest'|'ifilterfalse')" + PATTERN = """ + power< it='itertools' + trailer< + dot='.' func=%(it_funcs)s > trailer< '(' [any] ')' > > + | + power< func=%(it_funcs)s trailer< '(' [any] ')' > > + """ %(locals()) + + # Needs to be run after fix_(map|zip|filter) + run_order = 6 + + def transform(self, node, results): + prefix = None + func = results['func'][0] + if ('it' in results and + func.value not in (u'ifilterfalse', u'izip_longest')): + dot, it = (results['dot'], results['it']) + # Remove the 'itertools' + prefix = it.prefix + it.remove() + # Replace the node which contains ('.', 'function') with the + # function (to be consistent with the second part of the pattern) + dot.remove() + func.parent.replace(func) + + prefix = prefix or func.prefix + func.replace(Name(func.value[1:], prefix=prefix)) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_itertools_imports.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_itertools_imports.py new file mode 100644 index 0000000000000000000000000000000000000000..28610cfcb95cf202732bc9ea5c1799deb29b381d --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_itertools_imports.py @@ -0,0 +1,57 @@ +""" Fixer for imports of itertools.(imap|ifilter|izip|ifilterfalse) """ + +# Local imports +from lib2to3 import fixer_base +from lib2to3.fixer_util import BlankLine, syms, token + + +class FixItertoolsImports(fixer_base.BaseFix): + BM_compatible = True + PATTERN = """ + import_from< 'from' 'itertools' 'import' imports=any > + """ %(locals()) + + def transform(self, node, results): + imports = results['imports'] + if imports.type == syms.import_as_name or not imports.children: + children = [imports] + else: + children = imports.children + for child in children[::2]: + if child.type == token.NAME: + member = child.value + name_node = child + elif child.type == token.STAR: + # Just leave the import as is. + return + else: + assert child.type == syms.import_as_name + name_node = child.children[0] + member_name = name_node.value + if member_name in (u'imap', u'izip', u'ifilter'): + child.value = None + child.remove() + elif member_name in (u'ifilterfalse', u'izip_longest'): + node.changed() + name_node.value = (u'filterfalse' if member_name[1] == u'f' + else u'zip_longest') + + # Make sure the import statement is still sane + children = imports.children[:] or [imports] + remove_comma = True + for child in children: + if remove_comma and child.type == token.COMMA: + child.remove() + else: + remove_comma ^= True + + while children and children[-1].type == token.COMMA: + children.pop().remove() + + # If there are no imports left, just get rid of the entire statement + if (not (imports.children or getattr(imports, 'value', None)) or + imports.parent is None): + p = node.prefix + node = BlankLine() + node.prefix = p + return node diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_long.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_long.py new file mode 100644 index 0000000000000000000000000000000000000000..5dddde0d08d7e98b2f5b3856874bbd612939e79b --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_long.py @@ -0,0 +1,19 @@ +# Copyright 2006 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer that turns 'long' into 'int' everywhere. +""" + +# Local imports +from lib2to3 import fixer_base +from lib2to3.fixer_util import is_probably_builtin + + +class FixLong(fixer_base.BaseFix): + BM_compatible = True + PATTERN = "'long'" + + def transform(self, node, results): + if is_probably_builtin(node): + node.value = u"int" + node.changed() diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_map.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_map.py new file mode 100644 index 0000000000000000000000000000000000000000..7a7d0dbc66c0b75416643bb0404ab5777303ca3a --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_map.py @@ -0,0 +1,91 @@ +# Copyright 2007 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer that changes map(F, ...) into list(map(F, ...)) unless there +exists a 'from future_builtins import map' statement in the top-level +namespace. + +As a special case, map(None, X) is changed into list(X). (This is +necessary because the semantics are changed in this case -- the new +map(None, X) is equivalent to [(x,) for x in X].) + +We avoid the transformation (except for the special case mentioned +above) if the map() call is directly contained in iter(<>), list(<>), +tuple(<>), sorted(<>), ...join(<>), or for V in <>:. + +NOTE: This is still not correct if the original code was depending on +map(F, X, Y, ...) to go on until the longest argument is exhausted, +substituting None for missing values -- like zip(), it now stops as +soon as the shortest argument is exhausted. +""" + +# Local imports +from ..pgen2 import token +from .. import fixer_base +from ..fixer_util import Name, Call, ListComp, in_special_context +from ..pygram import python_symbols as syms + +class FixMap(fixer_base.ConditionalFix): + BM_compatible = True + + PATTERN = """ + map_none=power< + 'map' + trailer< '(' arglist< 'None' ',' arg=any [','] > ')' > + > + | + map_lambda=power< + 'map' + trailer< + '(' + arglist< + lambdef< 'lambda' + (fp=NAME | vfpdef< '(' fp=NAME ')'> ) ':' xp=any + > + ',' + it=any + > + ')' + > + > + | + power< + 'map' trailer< '(' [arglist=any] ')' > + > + """ + + skip_on = 'future_builtins.map' + + def transform(self, node, results): + if self.should_skip(node): + return + + if node.parent.type == syms.simple_stmt: + self.warning(node, "You should use a for loop here") + new = node.clone() + new.prefix = u"" + new = Call(Name(u"list"), [new]) + elif "map_lambda" in results: + new = ListComp(results["xp"].clone(), + results["fp"].clone(), + results["it"].clone()) + else: + if "map_none" in results: + new = results["arg"].clone() + else: + if "arglist" in results: + args = results["arglist"] + if args.type == syms.arglist and \ + args.children[0].type == token.NAME and \ + args.children[0].value == "None": + self.warning(node, "cannot convert map(None, ...) " + "with multiple arguments because map() " + "now truncates to the shortest sequence") + return + if in_special_context(node): + return None + new = node.clone() + new.prefix = u"" + new = Call(Name(u"list"), [new]) + new.prefix = node.prefix + return new diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_metaclass.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_metaclass.py new file mode 100644 index 0000000000000000000000000000000000000000..4f5593c5feb0d6c7a455649473d679cf3c3e3bc6 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_metaclass.py @@ -0,0 +1,228 @@ +"""Fixer for __metaclass__ = X -> (metaclass=X) methods. + + The various forms of classef (inherits nothing, inherits once, inherints + many) don't parse the same in the CST so we look at ALL classes for + a __metaclass__ and if we find one normalize the inherits to all be + an arglist. + + For one-liner classes ('class X: pass') there is no indent/dedent so + we normalize those into having a suite. + + Moving the __metaclass__ into the classdef can also cause the class + body to be empty so there is some special casing for that as well. + + This fixer also tries very hard to keep original indenting and spacing + in all those corner cases. + +""" +# Author: Jack Diederich + +# Local imports +from .. import fixer_base +from ..pygram import token +from ..fixer_util import Name, syms, Node, Leaf + + +def has_metaclass(parent): + """ we have to check the cls_node without changing it. + There are two possiblities: + 1) clsdef => suite => simple_stmt => expr_stmt => Leaf('__meta') + 2) clsdef => simple_stmt => expr_stmt => Leaf('__meta') + """ + for node in parent.children: + if node.type == syms.suite: + return has_metaclass(node) + elif node.type == syms.simple_stmt and node.children: + expr_node = node.children[0] + if expr_node.type == syms.expr_stmt and expr_node.children: + left_side = expr_node.children[0] + if isinstance(left_side, Leaf) and \ + left_side.value == '__metaclass__': + return True + return False + + +def fixup_parse_tree(cls_node): + """ one-line classes don't get a suite in the parse tree so we add + one to normalize the tree + """ + for node in cls_node.children: + if node.type == syms.suite: + # already in the preferred format, do nothing + return + + # !%@#! oneliners have no suite node, we have to fake one up + for i, node in enumerate(cls_node.children): + if node.type == token.COLON: + break + else: + raise ValueError("No class suite and no ':'!") + + # move everything into a suite node + suite = Node(syms.suite, []) + while cls_node.children[i+1:]: + move_node = cls_node.children[i+1] + suite.append_child(move_node.clone()) + move_node.remove() + cls_node.append_child(suite) + node = suite + + +def fixup_simple_stmt(parent, i, stmt_node): + """ if there is a semi-colon all the parts count as part of the same + simple_stmt. We just want the __metaclass__ part so we move + everything after the semi-colon into its own simple_stmt node + """ + for semi_ind, node in enumerate(stmt_node.children): + if node.type == token.SEMI: # *sigh* + break + else: + return + + node.remove() # kill the semicolon + new_expr = Node(syms.expr_stmt, []) + new_stmt = Node(syms.simple_stmt, [new_expr]) + while stmt_node.children[semi_ind:]: + move_node = stmt_node.children[semi_ind] + new_expr.append_child(move_node.clone()) + move_node.remove() + parent.insert_child(i, new_stmt) + new_leaf1 = new_stmt.children[0].children[0] + old_leaf1 = stmt_node.children[0].children[0] + new_leaf1.prefix = old_leaf1.prefix + + +def remove_trailing_newline(node): + if node.children and node.children[-1].type == token.NEWLINE: + node.children[-1].remove() + + +def find_metas(cls_node): + # find the suite node (Mmm, sweet nodes) + for node in cls_node.children: + if node.type == syms.suite: + break + else: + raise ValueError("No class suite!") + + # look for simple_stmt[ expr_stmt[ Leaf('__metaclass__') ] ] + for i, simple_node in list(enumerate(node.children)): + if simple_node.type == syms.simple_stmt and simple_node.children: + expr_node = simple_node.children[0] + if expr_node.type == syms.expr_stmt and expr_node.children: + # Check if the expr_node is a simple assignment. + left_node = expr_node.children[0] + if isinstance(left_node, Leaf) and \ + left_node.value == u'__metaclass__': + # We found a assignment to __metaclass__. + fixup_simple_stmt(node, i, simple_node) + remove_trailing_newline(simple_node) + yield (node, i, simple_node) + + +def fixup_indent(suite): + """ If an INDENT is followed by a thing with a prefix then nuke the prefix + Otherwise we get in trouble when removing __metaclass__ at suite start + """ + kids = suite.children[::-1] + # find the first indent + while kids: + node = kids.pop() + if node.type == token.INDENT: + break + + # find the first Leaf + while kids: + node = kids.pop() + if isinstance(node, Leaf) and node.type != token.DEDENT: + if node.prefix: + node.prefix = u'' + return + else: + kids.extend(node.children[::-1]) + + +class FixMetaclass(fixer_base.BaseFix): + BM_compatible = True + + PATTERN = """ + classdef + """ + + def transform(self, node, results): + if not has_metaclass(node): + return + + fixup_parse_tree(node) + + # find metaclasses, keep the last one + last_metaclass = None + for suite, i, stmt in find_metas(node): + last_metaclass = stmt + stmt.remove() + + text_type = node.children[0].type # always Leaf(nnn, 'class') + + # figure out what kind of classdef we have + if len(node.children) == 7: + # Node(classdef, ['class', 'name', '(', arglist, ')', ':', suite]) + # 0 1 2 3 4 5 6 + if node.children[3].type == syms.arglist: + arglist = node.children[3] + # Node(classdef, ['class', 'name', '(', 'Parent', ')', ':', suite]) + else: + parent = node.children[3].clone() + arglist = Node(syms.arglist, [parent]) + node.set_child(3, arglist) + elif len(node.children) == 6: + # Node(classdef, ['class', 'name', '(', ')', ':', suite]) + # 0 1 2 3 4 5 + arglist = Node(syms.arglist, []) + node.insert_child(3, arglist) + elif len(node.children) == 4: + # Node(classdef, ['class', 'name', ':', suite]) + # 0 1 2 3 + arglist = Node(syms.arglist, []) + node.insert_child(2, Leaf(token.RPAR, u')')) + node.insert_child(2, arglist) + node.insert_child(2, Leaf(token.LPAR, u'(')) + else: + raise ValueError("Unexpected class definition") + + # now stick the metaclass in the arglist + meta_txt = last_metaclass.children[0].children[0] + meta_txt.value = 'metaclass' + orig_meta_prefix = meta_txt.prefix + + if arglist.children: + arglist.append_child(Leaf(token.COMMA, u',')) + meta_txt.prefix = u' ' + else: + meta_txt.prefix = u'' + + # compact the expression "metaclass = Meta" -> "metaclass=Meta" + expr_stmt = last_metaclass.children[0] + assert expr_stmt.type == syms.expr_stmt + expr_stmt.children[1].prefix = u'' + expr_stmt.children[2].prefix = u'' + + arglist.append_child(last_metaclass) + + fixup_indent(suite) + + # check for empty suite + if not suite.children: + # one-liner that was just __metaclass_ + suite.remove() + pass_leaf = Leaf(text_type, u'pass') + pass_leaf.prefix = orig_meta_prefix + node.append_child(pass_leaf) + node.append_child(Leaf(token.NEWLINE, u'\n')) + + elif len(suite.children) > 1 and \ + (suite.children[-2].type == token.INDENT and + suite.children[-1].type == token.DEDENT): + # there was only one line in the class body and it was __metaclass__ + pass_leaf = Leaf(text_type, u'pass') + suite.insert_child(-1, pass_leaf) + suite.insert_child(-1, Leaf(token.NEWLINE, u'\n')) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_methodattrs.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_methodattrs.py new file mode 100644 index 0000000000000000000000000000000000000000..f3c1ecfec15393526e1cbbb6bb2ba590a87dac33 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_methodattrs.py @@ -0,0 +1,24 @@ +"""Fix bound method attributes (method.im_? -> method.__?__). +""" +# Author: Christian Heimes + +# Local imports +from .. import fixer_base +from ..fixer_util import Name + +MAP = { + "im_func" : "__func__", + "im_self" : "__self__", + "im_class" : "__self__.__class__" + } + +class FixMethodattrs(fixer_base.BaseFix): + BM_compatible = True + PATTERN = """ + power< any+ trailer< '.' attr=('im_func' | 'im_self' | 'im_class') > any* > + """ + + def transform(self, node, results): + attr = results["attr"][0] + new = unicode(MAP[attr.value]) + attr.replace(Name(new, prefix=attr.prefix)) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_ne.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_ne.py new file mode 100644 index 0000000000000000000000000000000000000000..7025980b48e5b3568151801af3396a18fc2859c7 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_ne.py @@ -0,0 +1,23 @@ +# Copyright 2006 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer that turns <> into !=.""" + +# Local imports +from .. import pytree +from ..pgen2 import token +from .. import fixer_base + + +class FixNe(fixer_base.BaseFix): + # This is so simple that we don't need the pattern compiler. + + _accept_type = token.NOTEQUAL + + def match(self, node): + # Override + return node.value == u"<>" + + def transform(self, node, results): + new = pytree.Leaf(token.NOTEQUAL, u"!=", prefix=node.prefix) + return new diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_next.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_next.py new file mode 100644 index 0000000000000000000000000000000000000000..f021a9bd70a4f2802f488ec4e92977a08990af68 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_next.py @@ -0,0 +1,103 @@ +"""Fixer for it.next() -> next(it), per PEP 3114.""" +# Author: Collin Winter + +# Things that currently aren't covered: +# - listcomp "next" names aren't warned +# - "with" statement targets aren't checked + +# Local imports +from ..pgen2 import token +from ..pygram import python_symbols as syms +from .. import fixer_base +from ..fixer_util import Name, Call, find_binding + +bind_warning = "Calls to builtin next() possibly shadowed by global binding" + + +class FixNext(fixer_base.BaseFix): + BM_compatible = True + PATTERN = """ + power< base=any+ trailer< '.' attr='next' > trailer< '(' ')' > > + | + power< head=any+ trailer< '.' attr='next' > not trailer< '(' ')' > > + | + classdef< 'class' any+ ':' + suite< any* + funcdef< 'def' + name='next' + parameters< '(' NAME ')' > any+ > + any* > > + | + global=global_stmt< 'global' any* 'next' any* > + """ + + order = "pre" # Pre-order tree traversal + + def start_tree(self, tree, filename): + super(FixNext, self).start_tree(tree, filename) + + n = find_binding(u'next', tree) + if n: + self.warning(n, bind_warning) + self.shadowed_next = True + else: + self.shadowed_next = False + + def transform(self, node, results): + assert results + + base = results.get("base") + attr = results.get("attr") + name = results.get("name") + + if base: + if self.shadowed_next: + attr.replace(Name(u"__next__", prefix=attr.prefix)) + else: + base = [n.clone() for n in base] + base[0].prefix = u"" + node.replace(Call(Name(u"next", prefix=node.prefix), base)) + elif name: + n = Name(u"__next__", prefix=name.prefix) + name.replace(n) + elif attr: + # We don't do this transformation if we're assigning to "x.next". + # Unfortunately, it doesn't seem possible to do this in PATTERN, + # so it's being done here. + if is_assign_target(node): + head = results["head"] + if "".join([str(n) for n in head]).strip() == u'__builtin__': + self.warning(node, bind_warning) + return + attr.replace(Name(u"__next__")) + elif "global" in results: + self.warning(node, bind_warning) + self.shadowed_next = True + + +### The following functions help test if node is part of an assignment +### target. + +def is_assign_target(node): + assign = find_assign(node) + if assign is None: + return False + + for child in assign.children: + if child.type == token.EQUAL: + return False + elif is_subtree(child, node): + return True + return False + +def find_assign(node): + if node.type == syms.expr_stmt: + return node + if node.type == syms.simple_stmt or node.parent is None: + return None + return find_assign(node.parent) + +def is_subtree(root, node): + if root == node: + return True + return any(is_subtree(c, node) for c in root.children) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_nonzero.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_nonzero.py new file mode 100644 index 0000000000000000000000000000000000000000..ba83478f818ad46c08fb08f7cc8c83b838d1bfe1 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_nonzero.py @@ -0,0 +1,21 @@ +"""Fixer for __nonzero__ -> __bool__ methods.""" +# Author: Collin Winter + +# Local imports +from .. import fixer_base +from ..fixer_util import Name, syms + +class FixNonzero(fixer_base.BaseFix): + BM_compatible = True + PATTERN = """ + classdef< 'class' any+ ':' + suite< any* + funcdef< 'def' name='__nonzero__' + parameters< '(' NAME ')' > any+ > + any* > > + """ + + def transform(self, node, results): + name = results["name"] + new = Name(u"__bool__", prefix=name.prefix) + name.replace(new) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_numliterals.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_numliterals.py new file mode 100644 index 0000000000000000000000000000000000000000..b0c23f8041adcad5e44baee968e818a640efab76 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_numliterals.py @@ -0,0 +1,28 @@ +"""Fixer that turns 1L into 1, 0755 into 0o755. +""" +# Copyright 2007 Georg Brandl. +# Licensed to PSF under a Contributor Agreement. + +# Local imports +from ..pgen2 import token +from .. import fixer_base +from ..fixer_util import Number + + +class FixNumliterals(fixer_base.BaseFix): + # This is so simple that we don't need the pattern compiler. + + _accept_type = token.NUMBER + + def match(self, node): + # Override + return (node.value.startswith(u"0") or node.value[-1] in u"Ll") + + def transform(self, node, results): + val = node.value + if val[-1] in u'Ll': + val = val[:-1] + elif val.startswith(u'0') and val.isdigit() and len(set(val)) > 1: + val = u"0o" + val[1:] + + return Number(val, prefix=node.prefix) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_operator.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_operator.py new file mode 100644 index 0000000000000000000000000000000000000000..7bf2c0dd22c644301a799f2a60cdbaac7a8ea1f9 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_operator.py @@ -0,0 +1,96 @@ +"""Fixer for operator functions. + +operator.isCallable(obj) -> hasattr(obj, '__call__') +operator.sequenceIncludes(obj) -> operator.contains(obj) +operator.isSequenceType(obj) -> isinstance(obj, collections.Sequence) +operator.isMappingType(obj) -> isinstance(obj, collections.Mapping) +operator.isNumberType(obj) -> isinstance(obj, numbers.Number) +operator.repeat(obj, n) -> operator.mul(obj, n) +operator.irepeat(obj, n) -> operator.imul(obj, n) +""" + +# Local imports +from lib2to3 import fixer_base +from lib2to3.fixer_util import Call, Name, String, touch_import + + +def invocation(s): + def dec(f): + f.invocation = s + return f + return dec + + +class FixOperator(fixer_base.BaseFix): + BM_compatible = True + order = "pre" + + methods = """ + method=('isCallable'|'sequenceIncludes' + |'isSequenceType'|'isMappingType'|'isNumberType' + |'repeat'|'irepeat') + """ + obj = "'(' obj=any ')'" + PATTERN = """ + power< module='operator' + trailer< '.' %(methods)s > trailer< %(obj)s > > + | + power< %(methods)s trailer< %(obj)s > > + """ % dict(methods=methods, obj=obj) + + def transform(self, node, results): + method = self._check_method(node, results) + if method is not None: + return method(node, results) + + @invocation("operator.contains(%s)") + def _sequenceIncludes(self, node, results): + return self._handle_rename(node, results, u"contains") + + @invocation("hasattr(%s, '__call__')") + def _isCallable(self, node, results): + obj = results["obj"] + args = [obj.clone(), String(u", "), String(u"'__call__'")] + return Call(Name(u"hasattr"), args, prefix=node.prefix) + + @invocation("operator.mul(%s)") + def _repeat(self, node, results): + return self._handle_rename(node, results, u"mul") + + @invocation("operator.imul(%s)") + def _irepeat(self, node, results): + return self._handle_rename(node, results, u"imul") + + @invocation("isinstance(%s, collections.Sequence)") + def _isSequenceType(self, node, results): + return self._handle_type2abc(node, results, u"collections", u"Sequence") + + @invocation("isinstance(%s, collections.Mapping)") + def _isMappingType(self, node, results): + return self._handle_type2abc(node, results, u"collections", u"Mapping") + + @invocation("isinstance(%s, numbers.Number)") + def _isNumberType(self, node, results): + return self._handle_type2abc(node, results, u"numbers", u"Number") + + def _handle_rename(self, node, results, name): + method = results["method"][0] + method.value = name + method.changed() + + def _handle_type2abc(self, node, results, module, abc): + touch_import(None, module, node) + obj = results["obj"] + args = [obj.clone(), String(u", " + u".".join([module, abc]))] + return Call(Name(u"isinstance"), args, prefix=node.prefix) + + def _check_method(self, node, results): + method = getattr(self, "_" + results["method"][0].value.encode("ascii")) + if callable(method): + if "module" in results: + return method + else: + sub = (unicode(results["obj"]),) + invocation_str = unicode(method.invocation) % sub + self.warning(node, u"You should use '%s' here." % invocation_str) + return None diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_paren.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_paren.py new file mode 100644 index 0000000000000000000000000000000000000000..8650cd9078af4dcff243f9958248532f67096d0e --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_paren.py @@ -0,0 +1,44 @@ +"""Fixer that addes parentheses where they are required + +This converts ``[x for x in 1, 2]`` to ``[x for x in (1, 2)]``.""" + +# By Taek Joo Kim and Benjamin Peterson + +# Local imports +from .. import fixer_base +from ..fixer_util import LParen, RParen + +# XXX This doesn't support nested for loops like [x for x in 1, 2 for x in 1, 2] +class FixParen(fixer_base.BaseFix): + BM_compatible = True + + PATTERN = """ + atom< ('[' | '(') + (listmaker< any + comp_for< + 'for' NAME 'in' + target=testlist_safe< any (',' any)+ [','] + > + [any] + > + > + | + testlist_gexp< any + comp_for< + 'for' NAME 'in' + target=testlist_safe< any (',' any)+ [','] + > + [any] + > + >) + (']' | ')') > + """ + + def transform(self, node, results): + target = results["target"] + + lparen = LParen() + lparen.prefix = target.prefix + target.prefix = u"" # Make it hug the parentheses + target.insert_child(0, lparen) + target.append_child(RParen()) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_print.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_print.py new file mode 100644 index 0000000000000000000000000000000000000000..98786b3ecdc5ec7a6d6025a66d6134cd374808f2 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_print.py @@ -0,0 +1,87 @@ +# Copyright 2006 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer for print. + +Change: + 'print' into 'print()' + 'print ...' into 'print(...)' + 'print ... ,' into 'print(..., end=" ")' + 'print >>x, ...' into 'print(..., file=x)' + +No changes are applied if print_function is imported from __future__ + +""" + +# Local imports +from .. import patcomp +from .. import pytree +from ..pgen2 import token +from .. import fixer_base +from ..fixer_util import Name, Call, Comma, String, is_tuple + + +parend_expr = patcomp.compile_pattern( + """atom< '(' [atom|STRING|NAME] ')' >""" + ) + + +class FixPrint(fixer_base.BaseFix): + + BM_compatible = True + + PATTERN = """ + simple_stmt< any* bare='print' any* > | print_stmt + """ + + def transform(self, node, results): + assert results + + bare_print = results.get("bare") + + if bare_print: + # Special-case print all by itself + bare_print.replace(Call(Name(u"print"), [], + prefix=bare_print.prefix)) + return + assert node.children[0] == Name(u"print") + args = node.children[1:] + if len(args) == 1 and parend_expr.match(args[0]): + # We don't want to keep sticking parens around an + # already-parenthesised expression. + return + + sep = end = file = None + if args and args[-1] == Comma(): + args = args[:-1] + end = " " + if args and args[0] == pytree.Leaf(token.RIGHTSHIFT, u">>"): + assert len(args) >= 2 + file = args[1].clone() + args = args[3:] # Strip a possible comma after the file expression + # Now synthesize a print(args, sep=..., end=..., file=...) node. + l_args = [arg.clone() for arg in args] + if l_args: + l_args[0].prefix = u"" + if sep is not None or end is not None or file is not None: + if sep is not None: + self.add_kwarg(l_args, u"sep", String(repr(sep))) + if end is not None: + self.add_kwarg(l_args, u"end", String(repr(end))) + if file is not None: + self.add_kwarg(l_args, u"file", file) + n_stmt = Call(Name(u"print"), l_args) + n_stmt.prefix = node.prefix + return n_stmt + + def add_kwarg(self, l_nodes, s_kwd, n_expr): + # XXX All this prefix-setting may lose comments (though rarely) + n_expr.prefix = u"" + n_argument = pytree.Node(self.syms.argument, + (Name(s_kwd), + pytree.Leaf(token.EQUAL, u"="), + n_expr)) + if l_nodes: + l_nodes.append(Comma()) + n_argument.prefix = u" " + l_nodes.append(n_argument) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_raise.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_raise.py new file mode 100644 index 0000000000000000000000000000000000000000..b958ba0129de71e89d583d311a1a1d0cec7e384b --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_raise.py @@ -0,0 +1,90 @@ +"""Fixer for 'raise E, V, T' + +raise -> raise +raise E -> raise E +raise E, V -> raise E(V) +raise E, V, T -> raise E(V).with_traceback(T) +raise E, None, T -> raise E.with_traceback(T) + +raise (((E, E'), E''), E'''), V -> raise E(V) +raise "foo", V, T -> warns about string exceptions + + +CAVEATS: +1) "raise E, V" will be incorrectly translated if V is an exception + instance. The correct Python 3 idiom is + + raise E from V + + but since we can't detect instance-hood by syntax alone and since + any client code would have to be changed as well, we don't automate + this. +""" +# Author: Collin Winter + +# Local imports +from .. import pytree +from ..pgen2 import token +from .. import fixer_base +from ..fixer_util import Name, Call, Attr, ArgList, is_tuple + +class FixRaise(fixer_base.BaseFix): + + BM_compatible = True + PATTERN = """ + raise_stmt< 'raise' exc=any [',' val=any [',' tb=any]] > + """ + + def transform(self, node, results): + syms = self.syms + + exc = results["exc"].clone() + if exc.type == token.STRING: + msg = "Python 3 does not support string exceptions" + self.cannot_convert(node, msg) + return + + # Python 2 supports + # raise ((((E1, E2), E3), E4), E5), V + # as a synonym for + # raise E1, V + # Since Python 3 will not support this, we recurse down any tuple + # literals, always taking the first element. + if is_tuple(exc): + while is_tuple(exc): + # exc.children[1:-1] is the unparenthesized tuple + # exc.children[1].children[0] is the first element of the tuple + exc = exc.children[1].children[0].clone() + exc.prefix = u" " + + if "val" not in results: + # One-argument raise + new = pytree.Node(syms.raise_stmt, [Name(u"raise"), exc]) + new.prefix = node.prefix + return new + + val = results["val"].clone() + if is_tuple(val): + args = [c.clone() for c in val.children[1:-1]] + else: + val.prefix = u"" + args = [val] + + if "tb" in results: + tb = results["tb"].clone() + tb.prefix = u"" + + e = exc + # If there's a traceback and None is passed as the value, then don't + # add a call, since the user probably just wants to add a + # traceback. See issue #9661. + if val.type != token.NAME or val.value != u"None": + e = Call(exc, args) + with_tb = Attr(e, Name(u'with_traceback')) + [ArgList([tb])] + new = pytree.Node(syms.simple_stmt, [Name(u"raise")] + with_tb) + new.prefix = node.prefix + return new + else: + return pytree.Node(syms.raise_stmt, + [Name(u"raise"), Call(exc, args)], + prefix=node.prefix) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_raw_input.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_raw_input.py new file mode 100644 index 0000000000000000000000000000000000000000..3a73b81864e2fb3240d5e33dc4776ba49f8fd7c9 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_raw_input.py @@ -0,0 +1,17 @@ +"""Fixer that changes raw_input(...) into input(...).""" +# Author: Andre Roberge + +# Local imports +from .. import fixer_base +from ..fixer_util import Name + +class FixRawInput(fixer_base.BaseFix): + + BM_compatible = True + PATTERN = """ + power< name='raw_input' trailer< '(' [any] ')' > any* > + """ + + def transform(self, node, results): + name = results["name"] + name.replace(Name(u"input", prefix=name.prefix)) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_reduce.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_reduce.py new file mode 100644 index 0000000000000000000000000000000000000000..6bd785c1cd909c905d69856630e57899ae7f4cd8 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_reduce.py @@ -0,0 +1,35 @@ +# Copyright 2008 Armin Ronacher. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer for reduce(). + +Makes sure reduce() is imported from the functools module if reduce is +used in that module. +""" + +from lib2to3 import fixer_base +from lib2to3.fixer_util import touch_import + + + +class FixReduce(fixer_base.BaseFix): + + BM_compatible = True + order = "pre" + + PATTERN = """ + power< 'reduce' + trailer< '(' + arglist< ( + (not(argument) any ',' + not(argument + > + """ + + def transform(self, node, results): + touch_import(u'functools', u'reduce', node) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_renames.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_renames.py new file mode 100644 index 0000000000000000000000000000000000000000..4bcce8c4ebdd6e3cb8bffee1e38ef2c3e992b0a9 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_renames.py @@ -0,0 +1,70 @@ +"""Fix incompatible renames + +Fixes: + * sys.maxint -> sys.maxsize +""" +# Author: Christian Heimes +# based on Collin Winter's fix_import + +# Local imports +from .. import fixer_base +from ..fixer_util import Name, attr_chain + +MAPPING = {"sys": {"maxint" : "maxsize"}, + } +LOOKUP = {} + +def alternates(members): + return "(" + "|".join(map(repr, members)) + ")" + + +def build_pattern(): + #bare = set() + for module, replace in MAPPING.items(): + for old_attr, new_attr in replace.items(): + LOOKUP[(module, old_attr)] = new_attr + #bare.add(module) + #bare.add(old_attr) + #yield """ + # import_name< 'import' (module=%r + # | dotted_as_names< any* module=%r any* >) > + # """ % (module, module) + yield """ + import_from< 'from' module_name=%r 'import' + ( attr_name=%r | import_as_name< attr_name=%r 'as' any >) > + """ % (module, old_attr, old_attr) + yield """ + power< module_name=%r trailer< '.' attr_name=%r > any* > + """ % (module, old_attr) + #yield """bare_name=%s""" % alternates(bare) + + +class FixRenames(fixer_base.BaseFix): + BM_compatible = True + PATTERN = "|".join(build_pattern()) + + order = "pre" # Pre-order tree traversal + + # Don't match the node if it's within another match + def match(self, node): + match = super(FixRenames, self).match + results = match(node) + if results: + if any(match(obj) for obj in attr_chain(node, "parent")): + return False + return results + return False + + #def start_tree(self, tree, filename): + # super(FixRenames, self).start_tree(tree, filename) + # self.replace = {} + + def transform(self, node, results): + mod_name = results.get("module_name") + attr_name = results.get("attr_name") + #bare_name = results.get("bare_name") + #import_mod = results.get("module") + + if mod_name and attr_name: + new_attr = unicode(LOOKUP[(mod_name.value, attr_name.value)]) + attr_name.replace(Name(new_attr, prefix=attr_name.prefix)) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_repr.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_repr.py new file mode 100644 index 0000000000000000000000000000000000000000..f34365647f0b1cdb0db3ef4b1bae38ea9396749e --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_repr.py @@ -0,0 +1,23 @@ +# Copyright 2006 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer that transforms `xyzzy` into repr(xyzzy).""" + +# Local imports +from .. import fixer_base +from ..fixer_util import Call, Name, parenthesize + + +class FixRepr(fixer_base.BaseFix): + + BM_compatible = True + PATTERN = """ + atom < '`' expr=any '`' > + """ + + def transform(self, node, results): + expr = results["expr"].clone() + + if expr.type == self.syms.testlist1: + expr = parenthesize(expr) + return Call(Name(u"repr"), [expr], prefix=node.prefix) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_set_literal.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_set_literal.py new file mode 100644 index 0000000000000000000000000000000000000000..d3d38ec4e0ab6623130b6ead0f4de67d4a1a2331 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_set_literal.py @@ -0,0 +1,53 @@ +""" +Optional fixer to transform set() calls to set literals. +""" + +# Author: Benjamin Peterson + +from lib2to3 import fixer_base, pytree +from lib2to3.fixer_util import token, syms + + + +class FixSetLiteral(fixer_base.BaseFix): + + BM_compatible = True + explicit = True + + PATTERN = """power< 'set' trailer< '(' + (atom=atom< '[' (items=listmaker< any ((',' any)* [',']) > + | + single=any) ']' > + | + atom< '(' items=testlist_gexp< any ((',' any)* [',']) > ')' > + ) + ')' > > + """ + + def transform(self, node, results): + single = results.get("single") + if single: + # Make a fake listmaker + fake = pytree.Node(syms.listmaker, [single.clone()]) + single.replace(fake) + items = fake + else: + items = results["items"] + + # Build the contents of the literal + literal = [pytree.Leaf(token.LBRACE, u"{")] + literal.extend(n.clone() for n in items.children) + literal.append(pytree.Leaf(token.RBRACE, u"}")) + # Set the prefix of the right brace to that of the ')' or ']' + literal[-1].prefix = items.next_sibling.prefix + maker = pytree.Node(syms.dictsetmaker, literal) + maker.prefix = node.prefix + + # If the original was a one tuple, we need to remove the extra comma. + if len(maker.children) == 4: + n = maker.children[2] + n.remove() + maker.children[-1].prefix = n.prefix + + # Finally, replace the set call with our shiny new literal. + return maker diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_standarderror.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_standarderror.py new file mode 100644 index 0000000000000000000000000000000000000000..6cad51116d0361b98b913c317c19e447cb959574 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_standarderror.py @@ -0,0 +1,18 @@ +# Copyright 2007 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer for StandardError -> Exception.""" + +# Local imports +from .. import fixer_base +from ..fixer_util import Name + + +class FixStandarderror(fixer_base.BaseFix): + BM_compatible = True + PATTERN = """ + 'StandardError' + """ + + def transform(self, node, results): + return Name(u"Exception", prefix=node.prefix) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_sys_exc.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_sys_exc.py new file mode 100644 index 0000000000000000000000000000000000000000..2ecca2b53543cc2666cf3e213bd6db50081b62dc --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_sys_exc.py @@ -0,0 +1,30 @@ +"""Fixer for sys.exc_{type, value, traceback} + +sys.exc_type -> sys.exc_info()[0] +sys.exc_value -> sys.exc_info()[1] +sys.exc_traceback -> sys.exc_info()[2] +""" + +# By Jeff Balogh and Benjamin Peterson + +# Local imports +from .. import fixer_base +from ..fixer_util import Attr, Call, Name, Number, Subscript, Node, syms + +class FixSysExc(fixer_base.BaseFix): + # This order matches the ordering of sys.exc_info(). + exc_info = [u"exc_type", u"exc_value", u"exc_traceback"] + BM_compatible = True + PATTERN = """ + power< 'sys' trailer< dot='.' attribute=(%s) > > + """ % '|'.join("'%s'" % e for e in exc_info) + + def transform(self, node, results): + sys_attr = results["attribute"][0] + index = Number(self.exc_info.index(sys_attr.value)) + + call = Call(Name(u"exc_info"), prefix=sys_attr.prefix) + attr = Attr(Name(u"sys"), call) + attr[1].children[0].prefix = results["dot"].prefix + attr.append(Subscript(index)) + return Node(syms.power, attr, prefix=node.prefix) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_throw.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_throw.py new file mode 100644 index 0000000000000000000000000000000000000000..1468d89a450671d9c48ed70fee0a45d2663ce4ef --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_throw.py @@ -0,0 +1,56 @@ +"""Fixer for generator.throw(E, V, T). + +g.throw(E) -> g.throw(E) +g.throw(E, V) -> g.throw(E(V)) +g.throw(E, V, T) -> g.throw(E(V).with_traceback(T)) + +g.throw("foo"[, V[, T]]) will warn about string exceptions.""" +# Author: Collin Winter + +# Local imports +from .. import pytree +from ..pgen2 import token +from .. import fixer_base +from ..fixer_util import Name, Call, ArgList, Attr, is_tuple + +class FixThrow(fixer_base.BaseFix): + BM_compatible = True + PATTERN = """ + power< any trailer< '.' 'throw' > + trailer< '(' args=arglist< exc=any ',' val=any [',' tb=any] > ')' > + > + | + power< any trailer< '.' 'throw' > trailer< '(' exc=any ')' > > + """ + + def transform(self, node, results): + syms = self.syms + + exc = results["exc"].clone() + if exc.type is token.STRING: + self.cannot_convert(node, "Python 3 does not support string exceptions") + return + + # Leave "g.throw(E)" alone + val = results.get(u"val") + if val is None: + return + + val = val.clone() + if is_tuple(val): + args = [c.clone() for c in val.children[1:-1]] + else: + val.prefix = u"" + args = [val] + + throw_args = results["args"] + + if "tb" in results: + tb = results["tb"].clone() + tb.prefix = u"" + + e = Call(exc, args) + with_tb = Attr(e, Name(u'with_traceback')) + [ArgList([tb])] + throw_args.replace(pytree.Node(syms.power, with_tb)) + else: + throw_args.replace(Call(exc, args)) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_tuple_params.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_tuple_params.py new file mode 100644 index 0000000000000000000000000000000000000000..6361717dc54d7987dfd8cf8484ca4cc1a66fe9ed --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_tuple_params.py @@ -0,0 +1,175 @@ +"""Fixer for function definitions with tuple parameters. + +def func(((a, b), c), d): + ... + + -> + +def func(x, d): + ((a, b), c) = x + ... + +It will also support lambdas: + + lambda (x, y): x + y -> lambda t: t[0] + t[1] + + # The parens are a syntax error in Python 3 + lambda (x): x + y -> lambda x: x + y +""" +# Author: Collin Winter + +# Local imports +from .. import pytree +from ..pgen2 import token +from .. import fixer_base +from ..fixer_util import Assign, Name, Newline, Number, Subscript, syms + +def is_docstring(stmt): + return isinstance(stmt, pytree.Node) and \ + stmt.children[0].type == token.STRING + +class FixTupleParams(fixer_base.BaseFix): + run_order = 4 #use a lower order since lambda is part of other + #patterns + BM_compatible = True + + PATTERN = """ + funcdef< 'def' any parameters< '(' args=any ')' > + ['->' any] ':' suite=any+ > + | + lambda= + lambdef< 'lambda' args=vfpdef< '(' inner=any ')' > + ':' body=any + > + """ + + def transform(self, node, results): + if "lambda" in results: + return self.transform_lambda(node, results) + + new_lines = [] + suite = results["suite"] + args = results["args"] + # This crap is so "def foo(...): x = 5; y = 7" is handled correctly. + # TODO(cwinter): suite-cleanup + if suite[0].children[1].type == token.INDENT: + start = 2 + indent = suite[0].children[1].value + end = Newline() + else: + start = 0 + indent = u"; " + end = pytree.Leaf(token.INDENT, u"") + + # We need access to self for new_name(), and making this a method + # doesn't feel right. Closing over self and new_lines makes the + # code below cleaner. + def handle_tuple(tuple_arg, add_prefix=False): + n = Name(self.new_name()) + arg = tuple_arg.clone() + arg.prefix = u"" + stmt = Assign(arg, n.clone()) + if add_prefix: + n.prefix = u" " + tuple_arg.replace(n) + new_lines.append(pytree.Node(syms.simple_stmt, + [stmt, end.clone()])) + + if args.type == syms.tfpdef: + handle_tuple(args) + elif args.type == syms.typedargslist: + for i, arg in enumerate(args.children): + if arg.type == syms.tfpdef: + # Without add_prefix, the emitted code is correct, + # just ugly. + handle_tuple(arg, add_prefix=(i > 0)) + + if not new_lines: + return + + # This isn't strictly necessary, but it plays nicely with other fixers. + # TODO(cwinter) get rid of this when children becomes a smart list + for line in new_lines: + line.parent = suite[0] + + # TODO(cwinter) suite-cleanup + after = start + if start == 0: + new_lines[0].prefix = u" " + elif is_docstring(suite[0].children[start]): + new_lines[0].prefix = indent + after = start + 1 + + for line in new_lines: + line.parent = suite[0] + suite[0].children[after:after] = new_lines + for i in range(after+1, after+len(new_lines)+1): + suite[0].children[i].prefix = indent + suite[0].changed() + + def transform_lambda(self, node, results): + args = results["args"] + body = results["body"] + inner = simplify_args(results["inner"]) + + # Replace lambda ((((x)))): x with lambda x: x + if inner.type == token.NAME: + inner = inner.clone() + inner.prefix = u" " + args.replace(inner) + return + + params = find_params(args) + to_index = map_to_index(params) + tup_name = self.new_name(tuple_name(params)) + + new_param = Name(tup_name, prefix=u" ") + args.replace(new_param.clone()) + for n in body.post_order(): + if n.type == token.NAME and n.value in to_index: + subscripts = [c.clone() for c in to_index[n.value]] + new = pytree.Node(syms.power, + [new_param.clone()] + subscripts) + new.prefix = n.prefix + n.replace(new) + + +### Helper functions for transform_lambda() + +def simplify_args(node): + if node.type in (syms.vfplist, token.NAME): + return node + elif node.type == syms.vfpdef: + # These look like vfpdef< '(' x ')' > where x is NAME + # or another vfpdef instance (leading to recursion). + while node.type == syms.vfpdef: + node = node.children[1] + return node + raise RuntimeError("Received unexpected node %s" % node) + +def find_params(node): + if node.type == syms.vfpdef: + return find_params(node.children[1]) + elif node.type == token.NAME: + return node.value + return [find_params(c) for c in node.children if c.type != token.COMMA] + +def map_to_index(param_list, prefix=[], d=None): + if d is None: + d = {} + for i, obj in enumerate(param_list): + trailer = [Subscript(Number(unicode(i)))] + if isinstance(obj, list): + map_to_index(obj, trailer, d=d) + else: + d[obj] = prefix + trailer + return d + +def tuple_name(param_list): + l = [] + for obj in param_list: + if isinstance(obj, list): + l.append(tuple_name(obj)) + else: + l.append(obj) + return u"_".join(l) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_types.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_types.py new file mode 100644 index 0000000000000000000000000000000000000000..fc9d4959276a716970d020dab580cb613e0f6217 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_types.py @@ -0,0 +1,62 @@ +# Copyright 2007 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer for removing uses of the types module. + +These work for only the known names in the types module. The forms above +can include types. or not. ie, It is assumed the module is imported either as: + + import types + from types import ... # either * or specific types + +The import statements are not modified. + +There should be another fixer that handles at least the following constants: + + type([]) -> list + type(()) -> tuple + type('') -> str + +""" + +# Local imports +from ..pgen2 import token +from .. import fixer_base +from ..fixer_util import Name + +_TYPE_MAPPING = { + 'BooleanType' : 'bool', + 'BufferType' : 'memoryview', + 'ClassType' : 'type', + 'ComplexType' : 'complex', + 'DictType': 'dict', + 'DictionaryType' : 'dict', + 'EllipsisType' : 'type(Ellipsis)', + #'FileType' : 'io.IOBase', + 'FloatType': 'float', + 'IntType': 'int', + 'ListType': 'list', + 'LongType': 'int', + 'ObjectType' : 'object', + 'NoneType': 'type(None)', + 'NotImplementedType' : 'type(NotImplemented)', + 'SliceType' : 'slice', + 'StringType': 'bytes', # XXX ? + 'StringTypes' : 'str', # XXX ? + 'TupleType': 'tuple', + 'TypeType' : 'type', + 'UnicodeType': 'str', + 'XRangeType' : 'range', + } + +_pats = ["power< 'types' trailer< '.' name='%s' > >" % t for t in _TYPE_MAPPING] + +class FixTypes(fixer_base.BaseFix): + BM_compatible = True + PATTERN = '|'.join(_pats) + + def transform(self, node, results): + new_value = unicode(_TYPE_MAPPING.get(results["name"].value)) + if new_value: + return Name(new_value, prefix=node.prefix) + return None diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_unicode.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_unicode.py new file mode 100644 index 0000000000000000000000000000000000000000..2d776f61051e6f9236d308a088494d8b8c17acc9 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_unicode.py @@ -0,0 +1,42 @@ +r"""Fixer for unicode. + +* Changes unicode to str and unichr to chr. + +* If "...\u..." is not unicode literal change it into "...\\u...". + +* Change u"..." into "...". + +""" + +from ..pgen2 import token +from .. import fixer_base + +_mapping = {u"unichr" : u"chr", u"unicode" : u"str"} + +class FixUnicode(fixer_base.BaseFix): + BM_compatible = True + PATTERN = "STRING | 'unicode' | 'unichr'" + + def start_tree(self, tree, filename): + super(FixUnicode, self).start_tree(tree, filename) + self.unicode_literals = 'unicode_literals' in tree.future_features + + def transform(self, node, results): + if node.type == token.NAME: + new = node.clone() + new.value = _mapping[node.value] + return new + elif node.type == token.STRING: + val = node.value + if not self.unicode_literals and val[0] in u'\'"' and u'\\' in val: + val = ur'\\'.join([ + v.replace(u'\\u', ur'\\u').replace(u'\\U', ur'\\U') + for v in val.split(ur'\\') + ]) + if val[0] in u'uU': + val = val[1:] + if val == node.value: + return node + new = node.clone() + new.value = val + return new diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_urllib.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_urllib.py new file mode 100644 index 0000000000000000000000000000000000000000..34e1b2702ba0776283c1fafd8932842bda982ec1 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_urllib.py @@ -0,0 +1,197 @@ +"""Fix changes imports of urllib which are now incompatible. + This is rather similar to fix_imports, but because of the more + complex nature of the fixing for urllib, it has its own fixer. +""" +# Author: Nick Edds + +# Local imports +from lib2to3.fixes.fix_imports import alternates, FixImports +from lib2to3 import fixer_base +from lib2to3.fixer_util import (Name, Comma, FromImport, Newline, + find_indentation, Node, syms) + +MAPPING = {"urllib": [ + ("urllib.request", + ["URLopener", "FancyURLopener", "urlretrieve", + "_urlopener", "urlopen", "urlcleanup", + "pathname2url", "url2pathname"]), + ("urllib.parse", + ["quote", "quote_plus", "unquote", "unquote_plus", + "urlencode", "splitattr", "splithost", "splitnport", + "splitpasswd", "splitport", "splitquery", "splittag", + "splittype", "splituser", "splitvalue", ]), + ("urllib.error", + ["ContentTooShortError"])], + "urllib2" : [ + ("urllib.request", + ["urlopen", "install_opener", "build_opener", + "Request", "OpenerDirector", "BaseHandler", + "HTTPDefaultErrorHandler", "HTTPRedirectHandler", + "HTTPCookieProcessor", "ProxyHandler", + "HTTPPasswordMgr", + "HTTPPasswordMgrWithDefaultRealm", + "AbstractBasicAuthHandler", + "HTTPBasicAuthHandler", "ProxyBasicAuthHandler", + "AbstractDigestAuthHandler", + "HTTPDigestAuthHandler", "ProxyDigestAuthHandler", + "HTTPHandler", "HTTPSHandler", "FileHandler", + "FTPHandler", "CacheFTPHandler", + "UnknownHandler"]), + ("urllib.error", + ["URLError", "HTTPError"]), + ] +} + +# Duplicate the url parsing functions for urllib2. +MAPPING["urllib2"].append(MAPPING["urllib"][1]) + + +def build_pattern(): + bare = set() + for old_module, changes in MAPPING.items(): + for change in changes: + new_module, members = change + members = alternates(members) + yield """import_name< 'import' (module=%r + | dotted_as_names< any* module=%r any* >) > + """ % (old_module, old_module) + yield """import_from< 'from' mod_member=%r 'import' + ( member=%s | import_as_name< member=%s 'as' any > | + import_as_names< members=any* >) > + """ % (old_module, members, members) + yield """import_from< 'from' module_star=%r 'import' star='*' > + """ % old_module + yield """import_name< 'import' + dotted_as_name< module_as=%r 'as' any > > + """ % old_module + # bare_with_attr has a special significance for FixImports.match(). + yield """power< bare_with_attr=%r trailer< '.' member=%s > any* > + """ % (old_module, members) + + +class FixUrllib(FixImports): + + def build_pattern(self): + return "|".join(build_pattern()) + + def transform_import(self, node, results): + """Transform for the basic import case. Replaces the old + import name with a comma separated list of its + replacements. + """ + import_mod = results.get("module") + pref = import_mod.prefix + + names = [] + + # create a Node list of the replacement modules + for name in MAPPING[import_mod.value][:-1]: + names.extend([Name(name[0], prefix=pref), Comma()]) + names.append(Name(MAPPING[import_mod.value][-1][0], prefix=pref)) + import_mod.replace(names) + + def transform_member(self, node, results): + """Transform for imports of specific module elements. Replaces + the module to be imported from with the appropriate new + module. + """ + mod_member = results.get("mod_member") + pref = mod_member.prefix + member = results.get("member") + + # Simple case with only a single member being imported + if member: + # this may be a list of length one, or just a node + if isinstance(member, list): + member = member[0] + new_name = None + for change in MAPPING[mod_member.value]: + if member.value in change[1]: + new_name = change[0] + break + if new_name: + mod_member.replace(Name(new_name, prefix=pref)) + else: + self.cannot_convert(node, "This is an invalid module element") + + # Multiple members being imported + else: + # a dictionary for replacements, order matters + modules = [] + mod_dict = {} + members = results["members"] + for member in members: + # we only care about the actual members + if member.type == syms.import_as_name: + as_name = member.children[2].value + member_name = member.children[0].value + else: + member_name = member.value + as_name = None + if member_name != u",": + for change in MAPPING[mod_member.value]: + if member_name in change[1]: + if change[0] not in mod_dict: + modules.append(change[0]) + mod_dict.setdefault(change[0], []).append(member) + + new_nodes = [] + indentation = find_indentation(node) + first = True + def handle_name(name, prefix): + if name.type == syms.import_as_name: + kids = [Name(name.children[0].value, prefix=prefix), + name.children[1].clone(), + name.children[2].clone()] + return [Node(syms.import_as_name, kids)] + return [Name(name.value, prefix=prefix)] + for module in modules: + elts = mod_dict[module] + names = [] + for elt in elts[:-1]: + names.extend(handle_name(elt, pref)) + names.append(Comma()) + names.extend(handle_name(elts[-1], pref)) + new = FromImport(module, names) + if not first or node.parent.prefix.endswith(indentation): + new.prefix = indentation + new_nodes.append(new) + first = False + if new_nodes: + nodes = [] + for new_node in new_nodes[:-1]: + nodes.extend([new_node, Newline()]) + nodes.append(new_nodes[-1]) + node.replace(nodes) + else: + self.cannot_convert(node, "All module elements are invalid") + + def transform_dot(self, node, results): + """Transform for calls to module members in code.""" + module_dot = results.get("bare_with_attr") + member = results.get("member") + new_name = None + if isinstance(member, list): + member = member[0] + for change in MAPPING[module_dot.value]: + if member.value in change[1]: + new_name = change[0] + break + if new_name: + module_dot.replace(Name(new_name, + prefix=module_dot.prefix)) + else: + self.cannot_convert(node, "This is an invalid module element") + + def transform(self, node, results): + if results.get("module"): + self.transform_import(node, results) + elif results.get("mod_member"): + self.transform_member(node, results) + elif results.get("bare_with_attr"): + self.transform_dot(node, results) + # Renaming and star imports are not supported for these modules. + elif results.get("module_star"): + self.cannot_convert(node, "Cannot handle star imports.") + elif results.get("module_as"): + self.cannot_convert(node, "This module is now multiple modules") diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_ws_comma.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_ws_comma.py new file mode 100644 index 0000000000000000000000000000000000000000..37ff6244a937e278ef78a1980c10644afbd36dd2 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_ws_comma.py @@ -0,0 +1,39 @@ +"""Fixer that changes 'a ,b' into 'a, b'. + +This also changes '{a :b}' into '{a: b}', but does not touch other +uses of colons. It does not touch other uses of whitespace. + +""" + +from .. import pytree +from ..pgen2 import token +from .. import fixer_base + +class FixWsComma(fixer_base.BaseFix): + + explicit = True # The user must ask for this fixers + + PATTERN = """ + any<(not(',') any)+ ',' ((not(',') any)+ ',')* [not(',') any]> + """ + + COMMA = pytree.Leaf(token.COMMA, u",") + COLON = pytree.Leaf(token.COLON, u":") + SEPS = (COMMA, COLON) + + def transform(self, node, results): + new = node.clone() + comma = False + for child in new.children: + if child in self.SEPS: + prefix = child.prefix + if prefix.isspace() and u"\n" not in prefix: + child.prefix = u"" + comma = True + else: + if comma: + prefix = child.prefix + if not prefix: + child.prefix = u" " + comma = False + return new diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_xrange.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_xrange.py new file mode 100644 index 0000000000000000000000000000000000000000..f1436724b454427407914fc129d915309c791971 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_xrange.py @@ -0,0 +1,73 @@ +# Copyright 2007 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Fixer that changes xrange(...) into range(...).""" + +# Local imports +from .. import fixer_base +from ..fixer_util import Name, Call, consuming_calls +from .. import patcomp + + +class FixXrange(fixer_base.BaseFix): + BM_compatible = True + PATTERN = """ + power< + (name='range'|name='xrange') trailer< '(' args=any ')' > + rest=any* > + """ + + def start_tree(self, tree, filename): + super(FixXrange, self).start_tree(tree, filename) + self.transformed_xranges = set() + + def finish_tree(self, tree, filename): + self.transformed_xranges = None + + def transform(self, node, results): + name = results["name"] + if name.value == u"xrange": + return self.transform_xrange(node, results) + elif name.value == u"range": + return self.transform_range(node, results) + else: + raise ValueError(repr(name)) + + def transform_xrange(self, node, results): + name = results["name"] + name.replace(Name(u"range", prefix=name.prefix)) + # This prevents the new range call from being wrapped in a list later. + self.transformed_xranges.add(id(node)) + + def transform_range(self, node, results): + if (id(node) not in self.transformed_xranges and + not self.in_special_context(node)): + range_call = Call(Name(u"range"), [results["args"].clone()]) + # Encase the range call in list(). + list_call = Call(Name(u"list"), [range_call], + prefix=node.prefix) + # Put things that were after the range() call after the list call. + for n in results["rest"]: + list_call.append_child(n) + return list_call + + P1 = "power< func=NAME trailer< '(' node=any ')' > any* >" + p1 = patcomp.compile_pattern(P1) + + P2 = """for_stmt< 'for' any 'in' node=any ':' any* > + | comp_for< 'for' any 'in' node=any any* > + | comparison< any 'in' node=any any*> + """ + p2 = patcomp.compile_pattern(P2) + + def in_special_context(self, node): + if node.parent is None: + return False + results = {} + if (node.parent.parent is not None and + self.p1.match(node.parent.parent, results) and + results["node"] is node): + # list(d.keys()) -> list(d.keys()), etc. + return results["func"].value in consuming_calls + # for ... in d.iterkeys() -> for ... in d.keys(), etc. + return self.p2.match(node.parent, results) and results["node"] is node diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_xreadlines.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_xreadlines.py new file mode 100644 index 0000000000000000000000000000000000000000..f50b9a27558fafad0f9bc69ae8c0f7f9d119a3e5 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_xreadlines.py @@ -0,0 +1,25 @@ +"""Fix "for x in f.xreadlines()" -> "for x in f". + +This fixer will also convert g(f.xreadlines) into g(f.__iter__).""" +# Author: Collin Winter + +# Local imports +from .. import fixer_base +from ..fixer_util import Name + + +class FixXreadlines(fixer_base.BaseFix): + BM_compatible = True + PATTERN = """ + power< call=any+ trailer< '.' 'xreadlines' > trailer< '(' ')' > > + | + power< any+ trailer< '.' no_call='xreadlines' > > + """ + + def transform(self, node, results): + no_call = results.get("no_call") + + if no_call: + no_call.replace(Name(u"__iter__", prefix=no_call.prefix)) + else: + node.replace([x.clone() for x in results["call"]]) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_zip.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_zip.py new file mode 100644 index 0000000000000000000000000000000000000000..c5d7b66d6739f8edd996e19e388ad6406772ccc0 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/fixes/fix_zip.py @@ -0,0 +1,35 @@ +""" +Fixer that changes zip(seq0, seq1, ...) into list(zip(seq0, seq1, ...) +unless there exists a 'from future_builtins import zip' statement in the +top-level namespace. + +We avoid the transformation if the zip() call is directly contained in +iter(<>), list(<>), tuple(<>), sorted(<>), ...join(<>), or for V in <>:. +""" + +# Local imports +from .. import fixer_base +from ..fixer_util import Name, Call, in_special_context + +class FixZip(fixer_base.ConditionalFix): + + BM_compatible = True + PATTERN = """ + power< 'zip' args=trailer< '(' [any] ')' > + > + """ + + skip_on = "future_builtins.zip" + + def transform(self, node, results): + if self.should_skip(node): + return + + if in_special_context(node): + return None + + new = node.clone() + new.prefix = u"" + new = Call(Name(u"list"), [new]) + new.prefix = node.prefix + return new diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/main.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/main.py new file mode 100644 index 0000000000000000000000000000000000000000..ad0625e52730f54578fb0160eb8c38700c7ec1c6 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/main.py @@ -0,0 +1,269 @@ +""" +Main program for 2to3. +""" + +from __future__ import with_statement + +import sys +import os +import difflib +import logging +import shutil +import optparse + +from . import refactor + + +def diff_texts(a, b, filename): + """Return a unified diff of two strings.""" + a = a.splitlines() + b = b.splitlines() + return difflib.unified_diff(a, b, filename, filename, + "(original)", "(refactored)", + lineterm="") + + +class StdoutRefactoringTool(refactor.MultiprocessRefactoringTool): + """ + A refactoring tool that can avoid overwriting its input files. + Prints output to stdout. + + Output files can optionally be written to a different directory and or + have an extra file suffix appended to their name for use in situations + where you do not want to replace the input files. + """ + + def __init__(self, fixers, options, explicit, nobackups, show_diffs, + input_base_dir='', output_dir='', append_suffix=''): + """ + Args: + fixers: A list of fixers to import. + options: A dict with RefactoringTool configuration. + explicit: A list of fixers to run even if they are explicit. + nobackups: If true no backup '.bak' files will be created for those + files that are being refactored. + show_diffs: Should diffs of the refactoring be printed to stdout? + input_base_dir: The base directory for all input files. This class + will strip this path prefix off of filenames before substituting + it with output_dir. Only meaningful if output_dir is supplied. + All files processed by refactor() must start with this path. + output_dir: If supplied, all converted files will be written into + this directory tree instead of input_base_dir. + append_suffix: If supplied, all files output by this tool will have + this appended to their filename. Useful for changing .py to + .py3 for example by passing append_suffix='3'. + """ + self.nobackups = nobackups + self.show_diffs = show_diffs + if input_base_dir and not input_base_dir.endswith(os.sep): + input_base_dir += os.sep + self._input_base_dir = input_base_dir + self._output_dir = output_dir + self._append_suffix = append_suffix + super(StdoutRefactoringTool, self).__init__(fixers, options, explicit) + + def log_error(self, msg, *args, **kwargs): + self.errors.append((msg, args, kwargs)) + self.logger.error(msg, *args, **kwargs) + + def write_file(self, new_text, filename, old_text, encoding): + orig_filename = filename + if self._output_dir: + if filename.startswith(self._input_base_dir): + filename = os.path.join(self._output_dir, + filename[len(self._input_base_dir):]) + else: + raise ValueError('filename %s does not start with the ' + 'input_base_dir %s' % ( + filename, self._input_base_dir)) + if self._append_suffix: + filename += self._append_suffix + if orig_filename != filename: + output_dir = os.path.dirname(filename) + if not os.path.isdir(output_dir): + os.makedirs(output_dir) + self.log_message('Writing converted %s to %s.', orig_filename, + filename) + if not self.nobackups: + # Make backup + backup = filename + ".bak" + if os.path.lexists(backup): + try: + os.remove(backup) + except os.error, err: + self.log_message("Can't remove backup %s", backup) + try: + os.rename(filename, backup) + except os.error, err: + self.log_message("Can't rename %s to %s", filename, backup) + # Actually write the new file + write = super(StdoutRefactoringTool, self).write_file + write(new_text, filename, old_text, encoding) + if not self.nobackups: + shutil.copymode(backup, filename) + if orig_filename != filename: + # Preserve the file mode in the new output directory. + shutil.copymode(orig_filename, filename) + + def print_output(self, old, new, filename, equal): + if equal: + self.log_message("No changes to %s", filename) + else: + self.log_message("Refactored %s", filename) + if self.show_diffs: + diff_lines = diff_texts(old, new, filename) + try: + if self.output_lock is not None: + with self.output_lock: + for line in diff_lines: + print line + sys.stdout.flush() + else: + for line in diff_lines: + print line + except UnicodeEncodeError: + warn("couldn't encode %s's diff for your terminal" % + (filename,)) + return + + +def warn(msg): + print >> sys.stderr, "WARNING: %s" % (msg,) + + +def main(fixer_pkg, args=None): + """Main program. + + Args: + fixer_pkg: the name of a package where the fixers are located. + args: optional; a list of command line arguments. If omitted, + sys.argv[1:] is used. + + Returns a suggested exit status (0, 1, 2). + """ + # Set up option parser + parser = optparse.OptionParser(usage="2to3 [options] file|dir ...") + parser.add_option("-d", "--doctests_only", action="store_true", + help="Fix up doctests only") + parser.add_option("-f", "--fix", action="append", default=[], + help="Each FIX specifies a transformation; default: all") + parser.add_option("-j", "--processes", action="store", default=1, + type="int", help="Run 2to3 concurrently") + parser.add_option("-x", "--nofix", action="append", default=[], + help="Prevent a transformation from being run") + parser.add_option("-l", "--list-fixes", action="store_true", + help="List available transformations") + parser.add_option("-p", "--print-function", action="store_true", + help="Modify the grammar so that print() is a function") + parser.add_option("-v", "--verbose", action="store_true", + help="More verbose logging") + parser.add_option("--no-diffs", action="store_true", + help="Don't show diffs of the refactoring") + parser.add_option("-w", "--write", action="store_true", + help="Write back modified files") + parser.add_option("-n", "--nobackups", action="store_true", default=False, + help="Don't write backups for modified files") + parser.add_option("-o", "--output-dir", action="store", type="str", + default="", help="Put output files in this directory " + "instead of overwriting the input files. Requires -n.") + parser.add_option("-W", "--write-unchanged-files", action="store_true", + help="Also write files even if no changes were required" + " (useful with --output-dir); implies -w.") + parser.add_option("--add-suffix", action="store", type="str", default="", + help="Append this string to all output filenames." + " Requires -n if non-empty. " + "ex: --add-suffix='3' will generate .py3 files.") + + # Parse command line arguments + refactor_stdin = False + flags = {} + options, args = parser.parse_args(args) + if options.write_unchanged_files: + flags["write_unchanged_files"] = True + if not options.write: + warn("--write-unchanged-files/-W implies -w.") + options.write = True + # If we allowed these, the original files would be renamed to backup names + # but not replaced. + if options.output_dir and not options.nobackups: + parser.error("Can't use --output-dir/-o without -n.") + if options.add_suffix and not options.nobackups: + parser.error("Can't use --add-suffix without -n.") + + if not options.write and options.no_diffs: + warn("not writing files and not printing diffs; that's not very useful") + if not options.write and options.nobackups: + parser.error("Can't use -n without -w") + if options.list_fixes: + print "Available transformations for the -f/--fix option:" + for fixname in refactor.get_all_fix_names(fixer_pkg): + print fixname + if not args: + return 0 + if not args: + print >> sys.stderr, "At least one file or directory argument required." + print >> sys.stderr, "Use --help to show usage." + return 2 + if "-" in args: + refactor_stdin = True + if options.write: + print >> sys.stderr, "Can't write to stdin." + return 2 + if options.print_function: + flags["print_function"] = True + + # Set up logging handler + level = logging.DEBUG if options.verbose else logging.INFO + logging.basicConfig(format='%(name)s: %(message)s', level=level) + logger = logging.getLogger('lib2to3.main') + + # Initialize the refactoring tool + avail_fixes = set(refactor.get_fixers_from_package(fixer_pkg)) + unwanted_fixes = set(fixer_pkg + ".fix_" + fix for fix in options.nofix) + explicit = set() + if options.fix: + all_present = False + for fix in options.fix: + if fix == "all": + all_present = True + else: + explicit.add(fixer_pkg + ".fix_" + fix) + requested = avail_fixes.union(explicit) if all_present else explicit + else: + requested = avail_fixes.union(explicit) + fixer_names = requested.difference(unwanted_fixes) + input_base_dir = os.path.commonprefix(args) + if (input_base_dir and not input_base_dir.endswith(os.sep) + and not os.path.isdir(input_base_dir)): + # One or more similar names were passed, their directory is the base. + # os.path.commonprefix() is ignorant of path elements, this corrects + # for that weird API. + input_base_dir = os.path.dirname(input_base_dir) + if options.output_dir: + input_base_dir = input_base_dir.rstrip(os.sep) + logger.info('Output in %r will mirror the input directory %r layout.', + options.output_dir, input_base_dir) + rt = StdoutRefactoringTool( + sorted(fixer_names), flags, sorted(explicit), + options.nobackups, not options.no_diffs, + input_base_dir=input_base_dir, + output_dir=options.output_dir, + append_suffix=options.add_suffix) + + # Refactor all files and directories passed as arguments + if not rt.errors: + if refactor_stdin: + rt.refactor_stdin() + else: + try: + rt.refactor(args, options.write, options.doctests_only, + options.processes) + except refactor.MultiprocessingUnsupported: + assert options.processes > 1 + print >> sys.stderr, "Sorry, -j isn't " \ + "supported on this platform." + return 1 + rt.summarize() + + # Return error status (0 if rt.errors is zero) + return int(bool(rt.errors)) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/patcomp.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/patcomp.py new file mode 100644 index 0000000000000000000000000000000000000000..093e5f9f8df058bbad01a774d9c6f11cfeeb8c0e --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/patcomp.py @@ -0,0 +1,205 @@ +# Copyright 2006 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Pattern compiler. + +The grammer is taken from PatternGrammar.txt. + +The compiler compiles a pattern to a pytree.*Pattern instance. +""" + +__author__ = "Guido van Rossum " + +# Python imports +import os +import StringIO + +# Fairly local imports +from .pgen2 import driver, literals, token, tokenize, parse, grammar + +# Really local imports +from . import pytree +from . import pygram + +# The pattern grammar file +_PATTERN_GRAMMAR_FILE = os.path.join(os.path.dirname(__file__), + "PatternGrammar.txt") + + +class PatternSyntaxError(Exception): + pass + + +def tokenize_wrapper(input): + """Tokenizes a string suppressing significant whitespace.""" + skip = set((token.NEWLINE, token.INDENT, token.DEDENT)) + tokens = tokenize.generate_tokens(StringIO.StringIO(input).readline) + for quintuple in tokens: + type, value, start, end, line_text = quintuple + if type not in skip: + yield quintuple + + +class PatternCompiler(object): + + def __init__(self, grammar_file=_PATTERN_GRAMMAR_FILE): + """Initializer. + + Takes an optional alternative filename for the pattern grammar. + """ + self.grammar = driver.load_grammar(grammar_file) + self.syms = pygram.Symbols(self.grammar) + self.pygrammar = pygram.python_grammar + self.pysyms = pygram.python_symbols + self.driver = driver.Driver(self.grammar, convert=pattern_convert) + + def compile_pattern(self, input, debug=False, with_tree=False): + """Compiles a pattern string to a nested pytree.*Pattern object.""" + tokens = tokenize_wrapper(input) + try: + root = self.driver.parse_tokens(tokens, debug=debug) + except parse.ParseError as e: + raise PatternSyntaxError(str(e)) + if with_tree: + return self.compile_node(root), root + else: + return self.compile_node(root) + + def compile_node(self, node): + """Compiles a node, recursively. + + This is one big switch on the node type. + """ + # XXX Optimize certain Wildcard-containing-Wildcard patterns + # that can be merged + if node.type == self.syms.Matcher: + node = node.children[0] # Avoid unneeded recursion + + if node.type == self.syms.Alternatives: + # Skip the odd children since they are just '|' tokens + alts = [self.compile_node(ch) for ch in node.children[::2]] + if len(alts) == 1: + return alts[0] + p = pytree.WildcardPattern([[a] for a in alts], min=1, max=1) + return p.optimize() + + if node.type == self.syms.Alternative: + units = [self.compile_node(ch) for ch in node.children] + if len(units) == 1: + return units[0] + p = pytree.WildcardPattern([units], min=1, max=1) + return p.optimize() + + if node.type == self.syms.NegatedUnit: + pattern = self.compile_basic(node.children[1:]) + p = pytree.NegatedPattern(pattern) + return p.optimize() + + assert node.type == self.syms.Unit + + name = None + nodes = node.children + if len(nodes) >= 3 and nodes[1].type == token.EQUAL: + name = nodes[0].value + nodes = nodes[2:] + repeat = None + if len(nodes) >= 2 and nodes[-1].type == self.syms.Repeater: + repeat = nodes[-1] + nodes = nodes[:-1] + + # Now we've reduced it to: STRING | NAME [Details] | (...) | [...] + pattern = self.compile_basic(nodes, repeat) + + if repeat is not None: + assert repeat.type == self.syms.Repeater + children = repeat.children + child = children[0] + if child.type == token.STAR: + min = 0 + max = pytree.HUGE + elif child.type == token.PLUS: + min = 1 + max = pytree.HUGE + elif child.type == token.LBRACE: + assert children[-1].type == token.RBRACE + assert len(children) in (3, 5) + min = max = self.get_int(children[1]) + if len(children) == 5: + max = self.get_int(children[3]) + else: + assert False + if min != 1 or max != 1: + pattern = pattern.optimize() + pattern = pytree.WildcardPattern([[pattern]], min=min, max=max) + + if name is not None: + pattern.name = name + return pattern.optimize() + + def compile_basic(self, nodes, repeat=None): + # Compile STRING | NAME [Details] | (...) | [...] + assert len(nodes) >= 1 + node = nodes[0] + if node.type == token.STRING: + value = unicode(literals.evalString(node.value)) + return pytree.LeafPattern(_type_of_literal(value), value) + elif node.type == token.NAME: + value = node.value + if value.isupper(): + if value not in TOKEN_MAP: + raise PatternSyntaxError("Invalid token: %r" % value) + if nodes[1:]: + raise PatternSyntaxError("Can't have details for token") + return pytree.LeafPattern(TOKEN_MAP[value]) + else: + if value == "any": + type = None + elif not value.startswith("_"): + type = getattr(self.pysyms, value, None) + if type is None: + raise PatternSyntaxError("Invalid symbol: %r" % value) + if nodes[1:]: # Details present + content = [self.compile_node(nodes[1].children[1])] + else: + content = None + return pytree.NodePattern(type, content) + elif node.value == "(": + return self.compile_node(nodes[1]) + elif node.value == "[": + assert repeat is None + subpattern = self.compile_node(nodes[1]) + return pytree.WildcardPattern([[subpattern]], min=0, max=1) + assert False, node + + def get_int(self, node): + assert node.type == token.NUMBER + return int(node.value) + + +# Map named tokens to the type value for a LeafPattern +TOKEN_MAP = {"NAME": token.NAME, + "STRING": token.STRING, + "NUMBER": token.NUMBER, + "TOKEN": None} + + +def _type_of_literal(value): + if value[0].isalpha(): + return token.NAME + elif value in grammar.opmap: + return grammar.opmap[value] + else: + return None + + +def pattern_convert(grammar, raw_node_info): + """Converts raw node information to a Node or Leaf instance.""" + type, value, context, children = raw_node_info + if children or type in grammar.number2symbol: + return pytree.Node(type, children, context=context) + else: + return pytree.Leaf(type, value, context=context) + + +def compile_pattern(pattern): + return PatternCompiler().compile_pattern(pattern) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/__init__.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..af390484528d87bfb78377b228b47480d2284ea5 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/__init__.py @@ -0,0 +1,4 @@ +# Copyright 2004-2005 Elemental Security, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""The pgen2 package.""" diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/conv.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/conv.py new file mode 100644 index 0000000000000000000000000000000000000000..28fbb0b95f011112a07a10007ec5aa6ba84e9e29 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/conv.py @@ -0,0 +1,257 @@ +# Copyright 2004-2005 Elemental Security, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Convert graminit.[ch] spit out by pgen to Python code. + +Pgen is the Python parser generator. It is useful to quickly create a +parser from a grammar file in Python's grammar notation. But I don't +want my parsers to be written in C (yet), so I'm translating the +parsing tables to Python data structures and writing a Python parse +engine. + +Note that the token numbers are constants determined by the standard +Python tokenizer. The standard token module defines these numbers and +their names (the names are not used much). The token numbers are +hardcoded into the Python tokenizer and into pgen. A Python +implementation of the Python tokenizer is also available, in the +standard tokenize module. + +On the other hand, symbol numbers (representing the grammar's +non-terminals) are assigned by pgen based on the actual grammar +input. + +Note: this module is pretty much obsolete; the pgen module generates +equivalent grammar tables directly from the Grammar.txt input file +without having to invoke the Python pgen C program. + +""" + +# Python imports +import re + +# Local imports +from pgen2 import grammar, token + + +class Converter(grammar.Grammar): + """Grammar subclass that reads classic pgen output files. + + The run() method reads the tables as produced by the pgen parser + generator, typically contained in two C files, graminit.h and + graminit.c. The other methods are for internal use only. + + See the base class for more documentation. + + """ + + def run(self, graminit_h, graminit_c): + """Load the grammar tables from the text files written by pgen.""" + self.parse_graminit_h(graminit_h) + self.parse_graminit_c(graminit_c) + self.finish_off() + + def parse_graminit_h(self, filename): + """Parse the .h file written by pgen. (Internal) + + This file is a sequence of #define statements defining the + nonterminals of the grammar as numbers. We build two tables + mapping the numbers to names and back. + + """ + try: + f = open(filename) + except IOError, err: + print "Can't open %s: %s" % (filename, err) + return False + self.symbol2number = {} + self.number2symbol = {} + lineno = 0 + for line in f: + lineno += 1 + mo = re.match(r"^#define\s+(\w+)\s+(\d+)$", line) + if not mo and line.strip(): + print "%s(%s): can't parse %s" % (filename, lineno, + line.strip()) + else: + symbol, number = mo.groups() + number = int(number) + assert symbol not in self.symbol2number + assert number not in self.number2symbol + self.symbol2number[symbol] = number + self.number2symbol[number] = symbol + return True + + def parse_graminit_c(self, filename): + """Parse the .c file written by pgen. (Internal) + + The file looks as follows. The first two lines are always this: + + #include "pgenheaders.h" + #include "grammar.h" + + After that come four blocks: + + 1) one or more state definitions + 2) a table defining dfas + 3) a table defining labels + 4) a struct defining the grammar + + A state definition has the following form: + - one or more arc arrays, each of the form: + static arc arcs__[] = { + {, }, + ... + }; + - followed by a state array, of the form: + static state states_[] = { + {, arcs__}, + ... + }; + + """ + try: + f = open(filename) + except IOError, err: + print "Can't open %s: %s" % (filename, err) + return False + # The code below essentially uses f's iterator-ness! + lineno = 0 + + # Expect the two #include lines + lineno, line = lineno+1, f.next() + assert line == '#include "pgenheaders.h"\n', (lineno, line) + lineno, line = lineno+1, f.next() + assert line == '#include "grammar.h"\n', (lineno, line) + + # Parse the state definitions + lineno, line = lineno+1, f.next() + allarcs = {} + states = [] + while line.startswith("static arc "): + while line.startswith("static arc "): + mo = re.match(r"static arc arcs_(\d+)_(\d+)\[(\d+)\] = {$", + line) + assert mo, (lineno, line) + n, m, k = map(int, mo.groups()) + arcs = [] + for _ in range(k): + lineno, line = lineno+1, f.next() + mo = re.match(r"\s+{(\d+), (\d+)},$", line) + assert mo, (lineno, line) + i, j = map(int, mo.groups()) + arcs.append((i, j)) + lineno, line = lineno+1, f.next() + assert line == "};\n", (lineno, line) + allarcs[(n, m)] = arcs + lineno, line = lineno+1, f.next() + mo = re.match(r"static state states_(\d+)\[(\d+)\] = {$", line) + assert mo, (lineno, line) + s, t = map(int, mo.groups()) + assert s == len(states), (lineno, line) + state = [] + for _ in range(t): + lineno, line = lineno+1, f.next() + mo = re.match(r"\s+{(\d+), arcs_(\d+)_(\d+)},$", line) + assert mo, (lineno, line) + k, n, m = map(int, mo.groups()) + arcs = allarcs[n, m] + assert k == len(arcs), (lineno, line) + state.append(arcs) + states.append(state) + lineno, line = lineno+1, f.next() + assert line == "};\n", (lineno, line) + lineno, line = lineno+1, f.next() + self.states = states + + # Parse the dfas + dfas = {} + mo = re.match(r"static dfa dfas\[(\d+)\] = {$", line) + assert mo, (lineno, line) + ndfas = int(mo.group(1)) + for i in range(ndfas): + lineno, line = lineno+1, f.next() + mo = re.match(r'\s+{(\d+), "(\w+)", (\d+), (\d+), states_(\d+),$', + line) + assert mo, (lineno, line) + symbol = mo.group(2) + number, x, y, z = map(int, mo.group(1, 3, 4, 5)) + assert self.symbol2number[symbol] == number, (lineno, line) + assert self.number2symbol[number] == symbol, (lineno, line) + assert x == 0, (lineno, line) + state = states[z] + assert y == len(state), (lineno, line) + lineno, line = lineno+1, f.next() + mo = re.match(r'\s+("(?:\\\d\d\d)*")},$', line) + assert mo, (lineno, line) + first = {} + rawbitset = eval(mo.group(1)) + for i, c in enumerate(rawbitset): + byte = ord(c) + for j in range(8): + if byte & (1<= os.path.getmtime(b) + + +def main(*args): + """Main program, when run as a script: produce grammar pickle files. + + Calls load_grammar for each argument, a path to a grammar text file. + """ + if not args: + args = sys.argv[1:] + logging.basicConfig(level=logging.INFO, stream=sys.stdout, + format='%(message)s') + for gt in args: + load_grammar(gt, save=True, force=True) + return True + +if __name__ == "__main__": + sys.exit(int(not main())) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/grammar.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/grammar.py new file mode 100644 index 0000000000000000000000000000000000000000..1aa5c4327803883c4a27f23eb6b64657856f9b64 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/grammar.py @@ -0,0 +1,184 @@ +# Copyright 2004-2005 Elemental Security, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""This module defines the data structures used to represent a grammar. + +These are a bit arcane because they are derived from the data +structures used by Python's 'pgen' parser generator. + +There's also a table here mapping operators to their names in the +token module; the Python tokenize module reports all operators as the +fallback token code OP, but the parser needs the actual token code. + +""" + +# Python imports +import pickle + +# Local imports +from . import token, tokenize + + +class Grammar(object): + """Pgen parsing tables conversion class. + + Once initialized, this class supplies the grammar tables for the + parsing engine implemented by parse.py. The parsing engine + accesses the instance variables directly. The class here does not + provide initialization of the tables; several subclasses exist to + do this (see the conv and pgen modules). + + The load() method reads the tables from a pickle file, which is + much faster than the other ways offered by subclasses. The pickle + file is written by calling dump() (after loading the grammar + tables using a subclass). The report() method prints a readable + representation of the tables to stdout, for debugging. + + The instance variables are as follows: + + symbol2number -- a dict mapping symbol names to numbers. Symbol + numbers are always 256 or higher, to distinguish + them from token numbers, which are between 0 and + 255 (inclusive). + + number2symbol -- a dict mapping numbers to symbol names; + these two are each other's inverse. + + states -- a list of DFAs, where each DFA is a list of + states, each state is a list of arcs, and each + arc is a (i, j) pair where i is a label and j is + a state number. The DFA number is the index into + this list. (This name is slightly confusing.) + Final states are represented by a special arc of + the form (0, j) where j is its own state number. + + dfas -- a dict mapping symbol numbers to (DFA, first) + pairs, where DFA is an item from the states list + above, and first is a set of tokens that can + begin this grammar rule (represented by a dict + whose values are always 1). + + labels -- a list of (x, y) pairs where x is either a token + number or a symbol number, and y is either None + or a string; the strings are keywords. The label + number is the index in this list; label numbers + are used to mark state transitions (arcs) in the + DFAs. + + start -- the number of the grammar's start symbol. + + keywords -- a dict mapping keyword strings to arc labels. + + tokens -- a dict mapping token numbers to arc labels. + + """ + + def __init__(self): + self.symbol2number = {} + self.number2symbol = {} + self.states = [] + self.dfas = {} + self.labels = [(0, "EMPTY")] + self.keywords = {} + self.tokens = {} + self.symbol2label = {} + self.start = 256 + + def dump(self, filename): + """Dump the grammar tables to a pickle file.""" + f = open(filename, "wb") + pickle.dump(self.__dict__, f, 2) + f.close() + + def load(self, filename): + """Load the grammar tables from a pickle file.""" + f = open(filename, "rb") + d = pickle.load(f) + f.close() + self.__dict__.update(d) + + def copy(self): + """ + Copy the grammar. + """ + new = self.__class__() + for dict_attr in ("symbol2number", "number2symbol", "dfas", "keywords", + "tokens", "symbol2label"): + setattr(new, dict_attr, getattr(self, dict_attr).copy()) + new.labels = self.labels[:] + new.states = self.states[:] + new.start = self.start + return new + + def report(self): + """Dump the grammar tables to standard output, for debugging.""" + from pprint import pprint + print "s2n" + pprint(self.symbol2number) + print "n2s" + pprint(self.number2symbol) + print "states" + pprint(self.states) + print "dfas" + pprint(self.dfas) + print "labels" + pprint(self.labels) + print "start", self.start + + +# Map from operator to number (since tokenize doesn't do this) + +opmap_raw = """ +( LPAR +) RPAR +[ LSQB +] RSQB +: COLON +, COMMA +; SEMI ++ PLUS +- MINUS +* STAR +/ SLASH +| VBAR +& AMPER +< LESS +> GREATER += EQUAL +. DOT +% PERCENT +` BACKQUOTE +{ LBRACE +} RBRACE +@ AT +== EQEQUAL +!= NOTEQUAL +<> NOTEQUAL +<= LESSEQUAL +>= GREATEREQUAL +~ TILDE +^ CIRCUMFLEX +<< LEFTSHIFT +>> RIGHTSHIFT +** DOUBLESTAR ++= PLUSEQUAL +-= MINEQUAL +*= STAREQUAL +/= SLASHEQUAL +%= PERCENTEQUAL +&= AMPEREQUAL +|= VBAREQUAL +^= CIRCUMFLEXEQUAL +<<= LEFTSHIFTEQUAL +>>= RIGHTSHIFTEQUAL +**= DOUBLESTAREQUAL +// DOUBLESLASH +//= DOUBLESLASHEQUAL +-> RARROW +""" + +opmap = {} +for line in opmap_raw.splitlines(): + if line: + op, name = line.split() + opmap[op] = getattr(token, name) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/literals.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/literals.py new file mode 100644 index 0000000000000000000000000000000000000000..0b3948a54eadc6d5a46fe39e676118b89160106e --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/literals.py @@ -0,0 +1,60 @@ +# Copyright 2004-2005 Elemental Security, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Safely evaluate Python string literals without using eval().""" + +import re + +simple_escapes = {"a": "\a", + "b": "\b", + "f": "\f", + "n": "\n", + "r": "\r", + "t": "\t", + "v": "\v", + "'": "'", + '"': '"', + "\\": "\\"} + +def escape(m): + all, tail = m.group(0, 1) + assert all.startswith("\\") + esc = simple_escapes.get(tail) + if esc is not None: + return esc + if tail.startswith("x"): + hexes = tail[1:] + if len(hexes) < 2: + raise ValueError("invalid hex string escape ('\\%s')" % tail) + try: + i = int(hexes, 16) + except ValueError: + raise ValueError("invalid hex string escape ('\\%s')" % tail) + else: + try: + i = int(tail, 8) + except ValueError: + raise ValueError("invalid octal string escape ('\\%s')" % tail) + return chr(i) + +def evalString(s): + assert s.startswith("'") or s.startswith('"'), repr(s[:1]) + q = s[0] + if s[:3] == q*3: + q = q*3 + assert s.endswith(q), repr(s[-len(q):]) + assert len(s) >= 2*len(q) + s = s[len(q):-len(q)] + return re.sub(r"\\(\'|\"|\\|[abfnrtv]|x.{0,2}|[0-7]{1,3})", escape, s) + +def test(): + for i in range(256): + c = chr(i) + s = repr(c) + e = evalString(s) + if e != c: + print i, c, s, e + + +if __name__ == "__main__": + test() diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/parse.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/parse.py new file mode 100644 index 0000000000000000000000000000000000000000..6bebdbba7e52d6bb10c39104cef4ba21922b436e --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/parse.py @@ -0,0 +1,201 @@ +# Copyright 2004-2005 Elemental Security, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Parser engine for the grammar tables generated by pgen. + +The grammar table must be loaded first. + +See Parser/parser.c in the Python distribution for additional info on +how this parsing engine works. + +""" + +# Local imports +from . import token + +class ParseError(Exception): + """Exception to signal the parser is stuck.""" + + def __init__(self, msg, type, value, context): + Exception.__init__(self, "%s: type=%r, value=%r, context=%r" % + (msg, type, value, context)) + self.msg = msg + self.type = type + self.value = value + self.context = context + +class Parser(object): + """Parser engine. + + The proper usage sequence is: + + p = Parser(grammar, [converter]) # create instance + p.setup([start]) # prepare for parsing + : + if p.addtoken(...): # parse a token; may raise ParseError + break + root = p.rootnode # root of abstract syntax tree + + A Parser instance may be reused by calling setup() repeatedly. + + A Parser instance contains state pertaining to the current token + sequence, and should not be used concurrently by different threads + to parse separate token sequences. + + See driver.py for how to get input tokens by tokenizing a file or + string. + + Parsing is complete when addtoken() returns True; the root of the + abstract syntax tree can then be retrieved from the rootnode + instance variable. When a syntax error occurs, addtoken() raises + the ParseError exception. There is no error recovery; the parser + cannot be used after a syntax error was reported (but it can be + reinitialized by calling setup()). + + """ + + def __init__(self, grammar, convert=None): + """Constructor. + + The grammar argument is a grammar.Grammar instance; see the + grammar module for more information. + + The parser is not ready yet for parsing; you must call the + setup() method to get it started. + + The optional convert argument is a function mapping concrete + syntax tree nodes to abstract syntax tree nodes. If not + given, no conversion is done and the syntax tree produced is + the concrete syntax tree. If given, it must be a function of + two arguments, the first being the grammar (a grammar.Grammar + instance), and the second being the concrete syntax tree node + to be converted. The syntax tree is converted from the bottom + up. + + A concrete syntax tree node is a (type, value, context, nodes) + tuple, where type is the node type (a token or symbol number), + value is None for symbols and a string for tokens, context is + None or an opaque value used for error reporting (typically a + (lineno, offset) pair), and nodes is a list of children for + symbols, and None for tokens. + + An abstract syntax tree node may be anything; this is entirely + up to the converter function. + + """ + self.grammar = grammar + self.convert = convert or (lambda grammar, node: node) + + def setup(self, start=None): + """Prepare for parsing. + + This *must* be called before starting to parse. + + The optional argument is an alternative start symbol; it + defaults to the grammar's start symbol. + + You can use a Parser instance to parse any number of programs; + each time you call setup() the parser is reset to an initial + state determined by the (implicit or explicit) start symbol. + + """ + if start is None: + start = self.grammar.start + # Each stack entry is a tuple: (dfa, state, node). + # A node is a tuple: (type, value, context, children), + # where children is a list of nodes or None, and context may be None. + newnode = (start, None, None, []) + stackentry = (self.grammar.dfas[start], 0, newnode) + self.stack = [stackentry] + self.rootnode = None + self.used_names = set() # Aliased to self.rootnode.used_names in pop() + + def addtoken(self, type, value, context): + """Add a token; return True iff this is the end of the program.""" + # Map from token to label + ilabel = self.classify(type, value, context) + # Loop until the token is shifted; may raise exceptions + while True: + dfa, state, node = self.stack[-1] + states, first = dfa + arcs = states[state] + # Look for a state with this label + for i, newstate in arcs: + t, v = self.grammar.labels[i] + if ilabel == i: + # Look it up in the list of labels + assert t < 256 + # Shift a token; we're done with it + self.shift(type, value, newstate, context) + # Pop while we are in an accept-only state + state = newstate + while states[state] == [(0, state)]: + self.pop() + if not self.stack: + # Done parsing! + return True + dfa, state, node = self.stack[-1] + states, first = dfa + # Done with this token + return False + elif t >= 256: + # See if it's a symbol and if we're in its first set + itsdfa = self.grammar.dfas[t] + itsstates, itsfirst = itsdfa + if ilabel in itsfirst: + # Push a symbol + self.push(t, self.grammar.dfas[t], newstate, context) + break # To continue the outer while loop + else: + if (0, state) in arcs: + # An accepting state, pop it and try something else + self.pop() + if not self.stack: + # Done parsing, but another token is input + raise ParseError("too much input", + type, value, context) + else: + # No success finding a transition + raise ParseError("bad input", type, value, context) + + def classify(self, type, value, context): + """Turn a token into a label. (Internal)""" + if type == token.NAME: + # Keep a listing of all used names + self.used_names.add(value) + # Check for reserved words + ilabel = self.grammar.keywords.get(value) + if ilabel is not None: + return ilabel + ilabel = self.grammar.tokens.get(type) + if ilabel is None: + raise ParseError("bad token", type, value, context) + return ilabel + + def shift(self, type, value, newstate, context): + """Shift a token. (Internal)""" + dfa, state, node = self.stack[-1] + newnode = (type, value, context, None) + newnode = self.convert(self.grammar, newnode) + if newnode is not None: + node[-1].append(newnode) + self.stack[-1] = (dfa, newstate, node) + + def push(self, type, newdfa, newstate, context): + """Push a nonterminal. (Internal)""" + dfa, state, node = self.stack[-1] + newnode = (type, None, context, []) + self.stack[-1] = (dfa, newstate, node) + self.stack.append((newdfa, 0, newnode)) + + def pop(self): + """Pop a nonterminal. (Internal)""" + popdfa, popstate, popnode = self.stack.pop() + newnode = self.convert(self.grammar, popnode) + if newnode is not None: + if self.stack: + dfa, state, node = self.stack[-1] + node[-1].append(newnode) + else: + self.rootnode = newnode + self.rootnode.used_names = self.used_names diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/pgen.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/pgen.py new file mode 100644 index 0000000000000000000000000000000000000000..63084a4cd5be37f707bcd47615f18704b515a6c2 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/pgen.py @@ -0,0 +1,386 @@ +# Copyright 2004-2005 Elemental Security, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +# Pgen imports +from . import grammar, token, tokenize + +class PgenGrammar(grammar.Grammar): + pass + +class ParserGenerator(object): + + def __init__(self, filename, stream=None): + close_stream = None + if stream is None: + stream = open(filename) + close_stream = stream.close + self.filename = filename + self.stream = stream + self.generator = tokenize.generate_tokens(stream.readline) + self.gettoken() # Initialize lookahead + self.dfas, self.startsymbol = self.parse() + if close_stream is not None: + close_stream() + self.first = {} # map from symbol name to set of tokens + self.addfirstsets() + + def make_grammar(self): + c = PgenGrammar() + names = self.dfas.keys() + names.sort() + names.remove(self.startsymbol) + names.insert(0, self.startsymbol) + for name in names: + i = 256 + len(c.symbol2number) + c.symbol2number[name] = i + c.number2symbol[i] = name + for name in names: + dfa = self.dfas[name] + states = [] + for state in dfa: + arcs = [] + for label, next in state.arcs.iteritems(): + arcs.append((self.make_label(c, label), dfa.index(next))) + if state.isfinal: + arcs.append((0, dfa.index(state))) + states.append(arcs) + c.states.append(states) + c.dfas[c.symbol2number[name]] = (states, self.make_first(c, name)) + c.start = c.symbol2number[self.startsymbol] + return c + + def make_first(self, c, name): + rawfirst = self.first[name] + first = {} + for label in rawfirst: + ilabel = self.make_label(c, label) + ##assert ilabel not in first # XXX failed on <> ... != + first[ilabel] = 1 + return first + + def make_label(self, c, label): + # XXX Maybe this should be a method on a subclass of converter? + ilabel = len(c.labels) + if label[0].isalpha(): + # Either a symbol name or a named token + if label in c.symbol2number: + # A symbol name (a non-terminal) + if label in c.symbol2label: + return c.symbol2label[label] + else: + c.labels.append((c.symbol2number[label], None)) + c.symbol2label[label] = ilabel + return ilabel + else: + # A named token (NAME, NUMBER, STRING) + itoken = getattr(token, label, None) + assert isinstance(itoken, int), label + assert itoken in token.tok_name, label + if itoken in c.tokens: + return c.tokens[itoken] + else: + c.labels.append((itoken, None)) + c.tokens[itoken] = ilabel + return ilabel + else: + # Either a keyword or an operator + assert label[0] in ('"', "'"), label + value = eval(label) + if value[0].isalpha(): + # A keyword + if value in c.keywords: + return c.keywords[value] + else: + c.labels.append((token.NAME, value)) + c.keywords[value] = ilabel + return ilabel + else: + # An operator (any non-numeric token) + itoken = grammar.opmap[value] # Fails if unknown token + if itoken in c.tokens: + return c.tokens[itoken] + else: + c.labels.append((itoken, None)) + c.tokens[itoken] = ilabel + return ilabel + + def addfirstsets(self): + names = self.dfas.keys() + names.sort() + for name in names: + if name not in self.first: + self.calcfirst(name) + #print name, self.first[name].keys() + + def calcfirst(self, name): + dfa = self.dfas[name] + self.first[name] = None # dummy to detect left recursion + state = dfa[0] + totalset = {} + overlapcheck = {} + for label, next in state.arcs.iteritems(): + if label in self.dfas: + if label in self.first: + fset = self.first[label] + if fset is None: + raise ValueError("recursion for rule %r" % name) + else: + self.calcfirst(label) + fset = self.first[label] + totalset.update(fset) + overlapcheck[label] = fset + else: + totalset[label] = 1 + overlapcheck[label] = {label: 1} + inverse = {} + for label, itsfirst in overlapcheck.iteritems(): + for symbol in itsfirst: + if symbol in inverse: + raise ValueError("rule %s is ambiguous; %s is in the" + " first sets of %s as well as %s" % + (name, symbol, label, inverse[symbol])) + inverse[symbol] = label + self.first[name] = totalset + + def parse(self): + dfas = {} + startsymbol = None + # MSTART: (NEWLINE | RULE)* ENDMARKER + while self.type != token.ENDMARKER: + while self.type == token.NEWLINE: + self.gettoken() + # RULE: NAME ':' RHS NEWLINE + name = self.expect(token.NAME) + self.expect(token.OP, ":") + a, z = self.parse_rhs() + self.expect(token.NEWLINE) + #self.dump_nfa(name, a, z) + dfa = self.make_dfa(a, z) + #self.dump_dfa(name, dfa) + oldlen = len(dfa) + self.simplify_dfa(dfa) + newlen = len(dfa) + dfas[name] = dfa + #print name, oldlen, newlen + if startsymbol is None: + startsymbol = name + return dfas, startsymbol + + def make_dfa(self, start, finish): + # To turn an NFA into a DFA, we define the states of the DFA + # to correspond to *sets* of states of the NFA. Then do some + # state reduction. Let's represent sets as dicts with 1 for + # values. + assert isinstance(start, NFAState) + assert isinstance(finish, NFAState) + def closure(state): + base = {} + addclosure(state, base) + return base + def addclosure(state, base): + assert isinstance(state, NFAState) + if state in base: + return + base[state] = 1 + for label, next in state.arcs: + if label is None: + addclosure(next, base) + states = [DFAState(closure(start), finish)] + for state in states: # NB states grows while we're iterating + arcs = {} + for nfastate in state.nfaset: + for label, next in nfastate.arcs: + if label is not None: + addclosure(next, arcs.setdefault(label, {})) + for label, nfaset in arcs.iteritems(): + for st in states: + if st.nfaset == nfaset: + break + else: + st = DFAState(nfaset, finish) + states.append(st) + state.addarc(st, label) + return states # List of DFAState instances; first one is start + + def dump_nfa(self, name, start, finish): + print "Dump of NFA for", name + todo = [start] + for i, state in enumerate(todo): + print " State", i, state is finish and "(final)" or "" + for label, next in state.arcs: + if next in todo: + j = todo.index(next) + else: + j = len(todo) + todo.append(next) + if label is None: + print " -> %d" % j + else: + print " %s -> %d" % (label, j) + + def dump_dfa(self, name, dfa): + print "Dump of DFA for", name + for i, state in enumerate(dfa): + print " State", i, state.isfinal and "(final)" or "" + for label, next in state.arcs.iteritems(): + print " %s -> %d" % (label, dfa.index(next)) + + def simplify_dfa(self, dfa): + # This is not theoretically optimal, but works well enough. + # Algorithm: repeatedly look for two states that have the same + # set of arcs (same labels pointing to the same nodes) and + # unify them, until things stop changing. + + # dfa is a list of DFAState instances + changes = True + while changes: + changes = False + for i, state_i in enumerate(dfa): + for j in range(i+1, len(dfa)): + state_j = dfa[j] + if state_i == state_j: + #print " unify", i, j + del dfa[j] + for state in dfa: + state.unifystate(state_j, state_i) + changes = True + break + + def parse_rhs(self): + # RHS: ALT ('|' ALT)* + a, z = self.parse_alt() + if self.value != "|": + return a, z + else: + aa = NFAState() + zz = NFAState() + aa.addarc(a) + z.addarc(zz) + while self.value == "|": + self.gettoken() + a, z = self.parse_alt() + aa.addarc(a) + z.addarc(zz) + return aa, zz + + def parse_alt(self): + # ALT: ITEM+ + a, b = self.parse_item() + while (self.value in ("(", "[") or + self.type in (token.NAME, token.STRING)): + c, d = self.parse_item() + b.addarc(c) + b = d + return a, b + + def parse_item(self): + # ITEM: '[' RHS ']' | ATOM ['+' | '*'] + if self.value == "[": + self.gettoken() + a, z = self.parse_rhs() + self.expect(token.OP, "]") + a.addarc(z) + return a, z + else: + a, z = self.parse_atom() + value = self.value + if value not in ("+", "*"): + return a, z + self.gettoken() + z.addarc(a) + if value == "+": + return a, z + else: + return a, a + + def parse_atom(self): + # ATOM: '(' RHS ')' | NAME | STRING + if self.value == "(": + self.gettoken() + a, z = self.parse_rhs() + self.expect(token.OP, ")") + return a, z + elif self.type in (token.NAME, token.STRING): + a = NFAState() + z = NFAState() + a.addarc(z, self.value) + self.gettoken() + return a, z + else: + self.raise_error("expected (...) or NAME or STRING, got %s/%s", + self.type, self.value) + + def expect(self, type, value=None): + if self.type != type or (value is not None and self.value != value): + self.raise_error("expected %s/%s, got %s/%s", + type, value, self.type, self.value) + value = self.value + self.gettoken() + return value + + def gettoken(self): + tup = self.generator.next() + while tup[0] in (tokenize.COMMENT, tokenize.NL): + tup = self.generator.next() + self.type, self.value, self.begin, self.end, self.line = tup + #print token.tok_name[self.type], repr(self.value) + + def raise_error(self, msg, *args): + if args: + try: + msg = msg % args + except: + msg = " ".join([msg] + map(str, args)) + raise SyntaxError(msg, (self.filename, self.end[0], + self.end[1], self.line)) + +class NFAState(object): + + def __init__(self): + self.arcs = [] # list of (label, NFAState) pairs + + def addarc(self, next, label=None): + assert label is None or isinstance(label, str) + assert isinstance(next, NFAState) + self.arcs.append((label, next)) + +class DFAState(object): + + def __init__(self, nfaset, final): + assert isinstance(nfaset, dict) + assert isinstance(iter(nfaset).next(), NFAState) + assert isinstance(final, NFAState) + self.nfaset = nfaset + self.isfinal = final in nfaset + self.arcs = {} # map from label to DFAState + + def addarc(self, next, label): + assert isinstance(label, str) + assert label not in self.arcs + assert isinstance(next, DFAState) + self.arcs[label] = next + + def unifystate(self, old, new): + for label, next in self.arcs.iteritems(): + if next is old: + self.arcs[label] = new + + def __eq__(self, other): + # Equality test -- ignore the nfaset instance variable + assert isinstance(other, DFAState) + if self.isfinal != other.isfinal: + return False + # Can't just return self.arcs == other.arcs, because that + # would invoke this method recursively, with cycles... + if len(self.arcs) != len(other.arcs): + return False + for label, next in self.arcs.iteritems(): + if next is not other.arcs.get(label): + return False + return True + + __hash__ = None # For Py3 compatibility. + +def generate_grammar(filename="Grammar.txt"): + p = ParserGenerator(filename) + return p.make_grammar() diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/token.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/token.py new file mode 100644 index 0000000000000000000000000000000000000000..dc3c01632c6fa4408587389c30e88a9ab6be4645 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/token.py @@ -0,0 +1,82 @@ +#! /usr/bin/python2.7 + +"""Token constants (from "token.h").""" + +# Taken from Python (r53757) and modified to include some tokens +# originally monkeypatched in by pgen2.tokenize + +#--start constants-- +ENDMARKER = 0 +NAME = 1 +NUMBER = 2 +STRING = 3 +NEWLINE = 4 +INDENT = 5 +DEDENT = 6 +LPAR = 7 +RPAR = 8 +LSQB = 9 +RSQB = 10 +COLON = 11 +COMMA = 12 +SEMI = 13 +PLUS = 14 +MINUS = 15 +STAR = 16 +SLASH = 17 +VBAR = 18 +AMPER = 19 +LESS = 20 +GREATER = 21 +EQUAL = 22 +DOT = 23 +PERCENT = 24 +BACKQUOTE = 25 +LBRACE = 26 +RBRACE = 27 +EQEQUAL = 28 +NOTEQUAL = 29 +LESSEQUAL = 30 +GREATEREQUAL = 31 +TILDE = 32 +CIRCUMFLEX = 33 +LEFTSHIFT = 34 +RIGHTSHIFT = 35 +DOUBLESTAR = 36 +PLUSEQUAL = 37 +MINEQUAL = 38 +STAREQUAL = 39 +SLASHEQUAL = 40 +PERCENTEQUAL = 41 +AMPEREQUAL = 42 +VBAREQUAL = 43 +CIRCUMFLEXEQUAL = 44 +LEFTSHIFTEQUAL = 45 +RIGHTSHIFTEQUAL = 46 +DOUBLESTAREQUAL = 47 +DOUBLESLASH = 48 +DOUBLESLASHEQUAL = 49 +AT = 50 +OP = 51 +COMMENT = 52 +NL = 53 +RARROW = 54 +ERRORTOKEN = 55 +N_TOKENS = 56 +NT_OFFSET = 256 +#--end constants-- + +tok_name = {} +for _name, _value in globals().items(): + if type(_value) is type(0): + tok_name[_value] = _name + + +def ISTERMINAL(x): + return x < NT_OFFSET + +def ISNONTERMINAL(x): + return x >= NT_OFFSET + +def ISEOF(x): + return x == ENDMARKER diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/tokenize.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/tokenize.py new file mode 100644 index 0000000000000000000000000000000000000000..a2ba96d78e3ce8b5dbf836595b270ac8e32c1842 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pgen2/tokenize.py @@ -0,0 +1,499 @@ +# Copyright (c) 2001, 2002, 2003, 2004, 2005, 2006 Python Software Foundation. +# All rights reserved. + +"""Tokenization help for Python programs. + +generate_tokens(readline) is a generator that breaks a stream of +text into Python tokens. It accepts a readline-like method which is called +repeatedly to get the next line of input (or "" for EOF). It generates +5-tuples with these members: + + the token type (see token.py) + the token (a string) + the starting (row, column) indices of the token (a 2-tuple of ints) + the ending (row, column) indices of the token (a 2-tuple of ints) + the original line (string) + +It is designed to match the working of the Python tokenizer exactly, except +that it produces COMMENT tokens for comments and gives type OP for all +operators + +Older entry points + tokenize_loop(readline, tokeneater) + tokenize(readline, tokeneater=printtoken) +are the same, except instead of generating tokens, tokeneater is a callback +function to which the 5 fields described above are passed as 5 arguments, +each time a new token is found.""" + +__author__ = 'Ka-Ping Yee ' +__credits__ = \ + 'GvR, ESR, Tim Peters, Thomas Wouters, Fred Drake, Skip Montanaro' + +import string, re +from codecs import BOM_UTF8, lookup +from lib2to3.pgen2.token import * + +from . import token +__all__ = [x for x in dir(token) if x[0] != '_'] + ["tokenize", + "generate_tokens", "untokenize"] +del token + +try: + bytes +except NameError: + # Support bytes type in Python <= 2.5, so 2to3 turns itself into + # valid Python 3 code. + bytes = str + +def group(*choices): return '(' + '|'.join(choices) + ')' +def any(*choices): return group(*choices) + '*' +def maybe(*choices): return group(*choices) + '?' + +Whitespace = r'[ \f\t]*' +Comment = r'#[^\r\n]*' +Ignore = Whitespace + any(r'\\\r?\n' + Whitespace) + maybe(Comment) +Name = r'[a-zA-Z_]\w*' + +Binnumber = r'0[bB][01]*' +Hexnumber = r'0[xX][\da-fA-F]*[lL]?' +Octnumber = r'0[oO]?[0-7]*[lL]?' +Decnumber = r'[1-9]\d*[lL]?' +Intnumber = group(Binnumber, Hexnumber, Octnumber, Decnumber) +Exponent = r'[eE][-+]?\d+' +Pointfloat = group(r'\d+\.\d*', r'\.\d+') + maybe(Exponent) +Expfloat = r'\d+' + Exponent +Floatnumber = group(Pointfloat, Expfloat) +Imagnumber = group(r'\d+[jJ]', Floatnumber + r'[jJ]') +Number = group(Imagnumber, Floatnumber, Intnumber) + +# Tail end of ' string. +Single = r"[^'\\]*(?:\\.[^'\\]*)*'" +# Tail end of " string. +Double = r'[^"\\]*(?:\\.[^"\\]*)*"' +# Tail end of ''' string. +Single3 = r"[^'\\]*(?:(?:\\.|'(?!''))[^'\\]*)*'''" +# Tail end of """ string. +Double3 = r'[^"\\]*(?:(?:\\.|"(?!""))[^"\\]*)*"""' +Triple = group("[ubUB]?[rR]?'''", '[ubUB]?[rR]?"""') +# Single-line ' or " string. +String = group(r"[uU]?[rR]?'[^\n'\\]*(?:\\.[^\n'\\]*)*'", + r'[uU]?[rR]?"[^\n"\\]*(?:\\.[^\n"\\]*)*"') + +# Because of leftmost-then-longest match semantics, be sure to put the +# longest operators first (e.g., if = came before ==, == would get +# recognized as two instances of =). +Operator = group(r"\*\*=?", r">>=?", r"<<=?", r"<>", r"!=", + r"//=?", r"->", + r"[+\-*/%&|^=<>]=?", + r"~") + +Bracket = '[][(){}]' +Special = group(r'\r?\n', r'[:;.,`@]') +Funny = group(Operator, Bracket, Special) + +PlainToken = group(Number, Funny, String, Name) +Token = Ignore + PlainToken + +# First (or only) line of ' or " string. +ContStr = group(r"[uUbB]?[rR]?'[^\n'\\]*(?:\\.[^\n'\\]*)*" + + group("'", r'\\\r?\n'), + r'[uUbB]?[rR]?"[^\n"\\]*(?:\\.[^\n"\\]*)*' + + group('"', r'\\\r?\n')) +PseudoExtras = group(r'\\\r?\n', Comment, Triple) +PseudoToken = Whitespace + group(PseudoExtras, Number, Funny, ContStr, Name) + +tokenprog, pseudoprog, single3prog, double3prog = map( + re.compile, (Token, PseudoToken, Single3, Double3)) +endprogs = {"'": re.compile(Single), '"': re.compile(Double), + "'''": single3prog, '"""': double3prog, + "r'''": single3prog, 'r"""': double3prog, + "u'''": single3prog, 'u"""': double3prog, + "b'''": single3prog, 'b"""': double3prog, + "ur'''": single3prog, 'ur"""': double3prog, + "br'''": single3prog, 'br"""': double3prog, + "R'''": single3prog, 'R"""': double3prog, + "U'''": single3prog, 'U"""': double3prog, + "B'''": single3prog, 'B"""': double3prog, + "uR'''": single3prog, 'uR"""': double3prog, + "Ur'''": single3prog, 'Ur"""': double3prog, + "UR'''": single3prog, 'UR"""': double3prog, + "bR'''": single3prog, 'bR"""': double3prog, + "Br'''": single3prog, 'Br"""': double3prog, + "BR'''": single3prog, 'BR"""': double3prog, + 'r': None, 'R': None, + 'u': None, 'U': None, + 'b': None, 'B': None} + +triple_quoted = {} +for t in ("'''", '"""', + "r'''", 'r"""', "R'''", 'R"""', + "u'''", 'u"""', "U'''", 'U"""', + "b'''", 'b"""', "B'''", 'B"""', + "ur'''", 'ur"""', "Ur'''", 'Ur"""', + "uR'''", 'uR"""', "UR'''", 'UR"""', + "br'''", 'br"""', "Br'''", 'Br"""', + "bR'''", 'bR"""', "BR'''", 'BR"""',): + triple_quoted[t] = t +single_quoted = {} +for t in ("'", '"', + "r'", 'r"', "R'", 'R"', + "u'", 'u"', "U'", 'U"', + "b'", 'b"', "B'", 'B"', + "ur'", 'ur"', "Ur'", 'Ur"', + "uR'", 'uR"', "UR'", 'UR"', + "br'", 'br"', "Br'", 'Br"', + "bR'", 'bR"', "BR'", 'BR"', ): + single_quoted[t] = t + +tabsize = 8 + +class TokenError(Exception): pass + +class StopTokenizing(Exception): pass + +def printtoken(type, token, start, end, line): # for testing + (srow, scol) = start + (erow, ecol) = end + print "%d,%d-%d,%d:\t%s\t%s" % \ + (srow, scol, erow, ecol, tok_name[type], repr(token)) + +def tokenize(readline, tokeneater=printtoken): + """ + The tokenize() function accepts two parameters: one representing the + input stream, and one providing an output mechanism for tokenize(). + + The first parameter, readline, must be a callable object which provides + the same interface as the readline() method of built-in file objects. + Each call to the function should return one line of input as a string. + + The second parameter, tokeneater, must also be a callable object. It is + called once for each token, with five arguments, corresponding to the + tuples generated by generate_tokens(). + """ + try: + tokenize_loop(readline, tokeneater) + except StopTokenizing: + pass + +# backwards compatible interface +def tokenize_loop(readline, tokeneater): + for token_info in generate_tokens(readline): + tokeneater(*token_info) + +class Untokenizer: + + def __init__(self): + self.tokens = [] + self.prev_row = 1 + self.prev_col = 0 + + def add_whitespace(self, start): + row, col = start + assert row <= self.prev_row + col_offset = col - self.prev_col + if col_offset: + self.tokens.append(" " * col_offset) + + def untokenize(self, iterable): + for t in iterable: + if len(t) == 2: + self.compat(t, iterable) + break + tok_type, token, start, end, line = t + self.add_whitespace(start) + self.tokens.append(token) + self.prev_row, self.prev_col = end + if tok_type in (NEWLINE, NL): + self.prev_row += 1 + self.prev_col = 0 + return "".join(self.tokens) + + def compat(self, token, iterable): + startline = False + indents = [] + toks_append = self.tokens.append + toknum, tokval = token + if toknum in (NAME, NUMBER): + tokval += ' ' + if toknum in (NEWLINE, NL): + startline = True + for tok in iterable: + toknum, tokval = tok[:2] + + if toknum in (NAME, NUMBER): + tokval += ' ' + + if toknum == INDENT: + indents.append(tokval) + continue + elif toknum == DEDENT: + indents.pop() + continue + elif toknum in (NEWLINE, NL): + startline = True + elif startline and indents: + toks_append(indents[-1]) + startline = False + toks_append(tokval) + +cookie_re = re.compile(r'^[ \t\f]*#.*coding[:=][ \t]*([-\w.]+)') + +def _get_normal_name(orig_enc): + """Imitates get_normal_name in tokenizer.c.""" + # Only care about the first 12 characters. + enc = orig_enc[:12].lower().replace("_", "-") + if enc == "utf-8" or enc.startswith("utf-8-"): + return "utf-8" + if enc in ("latin-1", "iso-8859-1", "iso-latin-1") or \ + enc.startswith(("latin-1-", "iso-8859-1-", "iso-latin-1-")): + return "iso-8859-1" + return orig_enc + +def detect_encoding(readline): + """ + The detect_encoding() function is used to detect the encoding that should + be used to decode a Python source file. It requires one argument, readline, + in the same way as the tokenize() generator. + + It will call readline a maximum of twice, and return the encoding used + (as a string) and a list of any lines (left as bytes) it has read + in. + + It detects the encoding from the presence of a utf-8 bom or an encoding + cookie as specified in pep-0263. If both a bom and a cookie are present, but + disagree, a SyntaxError will be raised. If the encoding cookie is an invalid + charset, raise a SyntaxError. Note that if a utf-8 bom is found, + 'utf-8-sig' is returned. + + If no encoding is specified, then the default of 'utf-8' will be returned. + """ + bom_found = False + encoding = None + default = 'utf-8' + def read_or_stop(): + try: + return readline() + except StopIteration: + return bytes() + + def find_cookie(line): + try: + line_string = line.decode('ascii') + except UnicodeDecodeError: + return None + match = cookie_re.match(line_string) + if not match: + return None + encoding = _get_normal_name(match.group(1)) + try: + codec = lookup(encoding) + except LookupError: + # This behaviour mimics the Python interpreter + raise SyntaxError("unknown encoding: " + encoding) + + if bom_found: + if codec.name != 'utf-8': + # This behaviour mimics the Python interpreter + raise SyntaxError('encoding problem: utf-8') + encoding += '-sig' + return encoding + + first = read_or_stop() + if first.startswith(BOM_UTF8): + bom_found = True + first = first[3:] + default = 'utf-8-sig' + if not first: + return default, [] + + encoding = find_cookie(first) + if encoding: + return encoding, [first] + + second = read_or_stop() + if not second: + return default, [first] + + encoding = find_cookie(second) + if encoding: + return encoding, [first, second] + + return default, [first, second] + +def untokenize(iterable): + """Transform tokens back into Python source code. + + Each element returned by the iterable must be a token sequence + with at least two elements, a token number and token value. If + only two tokens are passed, the resulting output is poor. + + Round-trip invariant for full input: + Untokenized source will match input source exactly + + Round-trip invariant for limited intput: + # Output text will tokenize the back to the input + t1 = [tok[:2] for tok in generate_tokens(f.readline)] + newcode = untokenize(t1) + readline = iter(newcode.splitlines(1)).next + t2 = [tok[:2] for tokin generate_tokens(readline)] + assert t1 == t2 + """ + ut = Untokenizer() + return ut.untokenize(iterable) + +def generate_tokens(readline): + """ + The generate_tokens() generator requires one argument, readline, which + must be a callable object which provides the same interface as the + readline() method of built-in file objects. Each call to the function + should return one line of input as a string. Alternately, readline + can be a callable function terminating with StopIteration: + readline = open(myfile).next # Example of alternate readline + + The generator produces 5-tuples with these members: the token type; the + token string; a 2-tuple (srow, scol) of ints specifying the row and + column where the token begins in the source; a 2-tuple (erow, ecol) of + ints specifying the row and column where the token ends in the source; + and the line on which the token was found. The line passed is the + logical line; continuation lines are included. + """ + lnum = parenlev = continued = 0 + namechars, numchars = string.ascii_letters + '_', '0123456789' + contstr, needcont = '', 0 + contline = None + indents = [0] + + while 1: # loop over lines in stream + try: + line = readline() + except StopIteration: + line = '' + lnum = lnum + 1 + pos, max = 0, len(line) + + if contstr: # continued string + if not line: + raise TokenError, ("EOF in multi-line string", strstart) + endmatch = endprog.match(line) + if endmatch: + pos = end = endmatch.end(0) + yield (STRING, contstr + line[:end], + strstart, (lnum, end), contline + line) + contstr, needcont = '', 0 + contline = None + elif needcont and line[-2:] != '\\\n' and line[-3:] != '\\\r\n': + yield (ERRORTOKEN, contstr + line, + strstart, (lnum, len(line)), contline) + contstr = '' + contline = None + continue + else: + contstr = contstr + line + contline = contline + line + continue + + elif parenlev == 0 and not continued: # new statement + if not line: break + column = 0 + while pos < max: # measure leading whitespace + if line[pos] == ' ': column = column + 1 + elif line[pos] == '\t': column = (column//tabsize + 1)*tabsize + elif line[pos] == '\f': column = 0 + else: break + pos = pos + 1 + if pos == max: break + + if line[pos] in '#\r\n': # skip comments or blank lines + if line[pos] == '#': + comment_token = line[pos:].rstrip('\r\n') + nl_pos = pos + len(comment_token) + yield (COMMENT, comment_token, + (lnum, pos), (lnum, pos + len(comment_token)), line) + yield (NL, line[nl_pos:], + (lnum, nl_pos), (lnum, len(line)), line) + else: + yield ((NL, COMMENT)[line[pos] == '#'], line[pos:], + (lnum, pos), (lnum, len(line)), line) + continue + + if column > indents[-1]: # count indents or dedents + indents.append(column) + yield (INDENT, line[:pos], (lnum, 0), (lnum, pos), line) + while column < indents[-1]: + if column not in indents: + raise IndentationError( + "unindent does not match any outer indentation level", + ("", lnum, pos, line)) + indents = indents[:-1] + yield (DEDENT, '', (lnum, pos), (lnum, pos), line) + + else: # continued statement + if not line: + raise TokenError, ("EOF in multi-line statement", (lnum, 0)) + continued = 0 + + while pos < max: + pseudomatch = pseudoprog.match(line, pos) + if pseudomatch: # scan for tokens + start, end = pseudomatch.span(1) + spos, epos, pos = (lnum, start), (lnum, end), end + token, initial = line[start:end], line[start] + + if initial in numchars or \ + (initial == '.' and token != '.'): # ordinary number + yield (NUMBER, token, spos, epos, line) + elif initial in '\r\n': + newline = NEWLINE + if parenlev > 0: + newline = NL + yield (newline, token, spos, epos, line) + elif initial == '#': + assert not token.endswith("\n") + yield (COMMENT, token, spos, epos, line) + elif token in triple_quoted: + endprog = endprogs[token] + endmatch = endprog.match(line, pos) + if endmatch: # all on one line + pos = endmatch.end(0) + token = line[start:pos] + yield (STRING, token, spos, (lnum, pos), line) + else: + strstart = (lnum, start) # multiple lines + contstr = line[start:] + contline = line + break + elif initial in single_quoted or \ + token[:2] in single_quoted or \ + token[:3] in single_quoted: + if token[-1] == '\n': # continued string + strstart = (lnum, start) + endprog = (endprogs[initial] or endprogs[token[1]] or + endprogs[token[2]]) + contstr, needcont = line[start:], 1 + contline = line + break + else: # ordinary string + yield (STRING, token, spos, epos, line) + elif initial in namechars: # ordinary name + yield (NAME, token, spos, epos, line) + elif initial == '\\': # continued stmt + # This yield is new; needed for better idempotency: + yield (NL, token, spos, (lnum, pos), line) + continued = 1 + else: + if initial in '([{': parenlev = parenlev + 1 + elif initial in ')]}': parenlev = parenlev - 1 + yield (OP, token, spos, epos, line) + else: + yield (ERRORTOKEN, line[pos], + (lnum, pos), (lnum, pos+1), line) + pos = pos + 1 + + for indent in indents[1:]: # pop remaining indent levels + yield (DEDENT, '', (lnum, 0), (lnum, 0), '') + yield (ENDMARKER, '', (lnum, 0), (lnum, 0), '') + +if __name__ == '__main__': # testing + import sys + if len(sys.argv) > 1: tokenize(open(sys.argv[1]).readline) + else: tokenize(sys.stdin.readline) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pygram.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pygram.py new file mode 100644 index 0000000000000000000000000000000000000000..621ff24c95471b967333f27c1055b8fd6ff2a4ba --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pygram.py @@ -0,0 +1,40 @@ +# Copyright 2006 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Export the Python grammar and symbols.""" + +# Python imports +import os + +# Local imports +from .pgen2 import token +from .pgen2 import driver +from . import pytree + +# The grammar file +_GRAMMAR_FILE = os.path.join(os.path.dirname(__file__), "Grammar.txt") +_PATTERN_GRAMMAR_FILE = os.path.join(os.path.dirname(__file__), + "PatternGrammar.txt") + + +class Symbols(object): + + def __init__(self, grammar): + """Initializer. + + Creates an attribute for each grammar symbol (nonterminal), + whose value is the symbol's type (an int >= 256). + """ + for name, symbol in grammar.symbol2number.iteritems(): + setattr(self, name, symbol) + + +python_grammar = driver.load_grammar(_GRAMMAR_FILE) + +python_symbols = Symbols(python_grammar) + +python_grammar_no_print_statement = python_grammar.copy() +del python_grammar_no_print_statement.keywords["print"] + +pattern_grammar = driver.load_grammar(_PATTERN_GRAMMAR_FILE) +pattern_symbols = Symbols(pattern_grammar) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pytree.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pytree.py new file mode 100644 index 0000000000000000000000000000000000000000..179caca51f29b4797574ed30665a79b42393f58a --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/pytree.py @@ -0,0 +1,887 @@ +# Copyright 2006 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +""" +Python parse tree definitions. + +This is a very concrete parse tree; we need to keep every token and +even the comments and whitespace between tokens. + +There's also a pattern matching implementation here. +""" + +__author__ = "Guido van Rossum " + +import sys +import warnings +from StringIO import StringIO + +HUGE = 0x7FFFFFFF # maximum repeat count, default max + +_type_reprs = {} +def type_repr(type_num): + global _type_reprs + if not _type_reprs: + from .pygram import python_symbols + # printing tokens is possible but not as useful + # from .pgen2 import token // token.__dict__.items(): + for name, val in python_symbols.__dict__.items(): + if type(val) == int: _type_reprs[val] = name + return _type_reprs.setdefault(type_num, type_num) + +class Base(object): + + """ + Abstract base class for Node and Leaf. + + This provides some default functionality and boilerplate using the + template pattern. + + A node may be a subnode of at most one parent. + """ + + # Default values for instance variables + type = None # int: token number (< 256) or symbol number (>= 256) + parent = None # Parent node pointer, or None + children = () # Tuple of subnodes + was_changed = False + was_checked = False + + def __new__(cls, *args, **kwds): + """Constructor that prevents Base from being instantiated.""" + assert cls is not Base, "Cannot instantiate Base" + return object.__new__(cls) + + def __eq__(self, other): + """ + Compare two nodes for equality. + + This calls the method _eq(). + """ + if self.__class__ is not other.__class__: + return NotImplemented + return self._eq(other) + + __hash__ = None # For Py3 compatibility. + + def __ne__(self, other): + """ + Compare two nodes for inequality. + + This calls the method _eq(). + """ + if self.__class__ is not other.__class__: + return NotImplemented + return not self._eq(other) + + def _eq(self, other): + """ + Compare two nodes for equality. + + This is called by __eq__ and __ne__. It is only called if the two nodes + have the same type. This must be implemented by the concrete subclass. + Nodes should be considered equal if they have the same structure, + ignoring the prefix string and other context information. + """ + raise NotImplementedError + + def clone(self): + """ + Return a cloned (deep) copy of self. + + This must be implemented by the concrete subclass. + """ + raise NotImplementedError + + def post_order(self): + """ + Return a post-order iterator for the tree. + + This must be implemented by the concrete subclass. + """ + raise NotImplementedError + + def pre_order(self): + """ + Return a pre-order iterator for the tree. + + This must be implemented by the concrete subclass. + """ + raise NotImplementedError + + def set_prefix(self, prefix): + """ + Set the prefix for the node (see Leaf class). + + DEPRECATED; use the prefix property directly. + """ + warnings.warn("set_prefix() is deprecated; use the prefix property", + DeprecationWarning, stacklevel=2) + self.prefix = prefix + + def get_prefix(self): + """ + Return the prefix for the node (see Leaf class). + + DEPRECATED; use the prefix property directly. + """ + warnings.warn("get_prefix() is deprecated; use the prefix property", + DeprecationWarning, stacklevel=2) + return self.prefix + + def replace(self, new): + """Replace this node with a new one in the parent.""" + assert self.parent is not None, str(self) + assert new is not None + if not isinstance(new, list): + new = [new] + l_children = [] + found = False + for ch in self.parent.children: + if ch is self: + assert not found, (self.parent.children, self, new) + if new is not None: + l_children.extend(new) + found = True + else: + l_children.append(ch) + assert found, (self.children, self, new) + self.parent.changed() + self.parent.children = l_children + for x in new: + x.parent = self.parent + self.parent = None + + def get_lineno(self): + """Return the line number which generated the invocant node.""" + node = self + while not isinstance(node, Leaf): + if not node.children: + return + node = node.children[0] + return node.lineno + + def changed(self): + if self.parent: + self.parent.changed() + self.was_changed = True + + def remove(self): + """ + Remove the node from the tree. Returns the position of the node in its + parent's children before it was removed. + """ + if self.parent: + for i, node in enumerate(self.parent.children): + if node is self: + self.parent.changed() + del self.parent.children[i] + self.parent = None + return i + + @property + def next_sibling(self): + """ + The node immediately following the invocant in their parent's children + list. If the invocant does not have a next sibling, it is None + """ + if self.parent is None: + return None + + # Can't use index(); we need to test by identity + for i, child in enumerate(self.parent.children): + if child is self: + try: + return self.parent.children[i+1] + except IndexError: + return None + + @property + def prev_sibling(self): + """ + The node immediately preceding the invocant in their parent's children + list. If the invocant does not have a previous sibling, it is None. + """ + if self.parent is None: + return None + + # Can't use index(); we need to test by identity + for i, child in enumerate(self.parent.children): + if child is self: + if i == 0: + return None + return self.parent.children[i-1] + + def leaves(self): + for child in self.children: + for x in child.leaves(): + yield x + + def depth(self): + if self.parent is None: + return 0 + return 1 + self.parent.depth() + + def get_suffix(self): + """ + Return the string immediately following the invocant node. This is + effectively equivalent to node.next_sibling.prefix + """ + next_sib = self.next_sibling + if next_sib is None: + return u"" + return next_sib.prefix + + if sys.version_info < (3, 0): + def __str__(self): + return unicode(self).encode("ascii") + +class Node(Base): + + """Concrete implementation for interior nodes.""" + + def __init__(self,type, children, + context=None, + prefix=None, + fixers_applied=None): + """ + Initializer. + + Takes a type constant (a symbol number >= 256), a sequence of + child nodes, and an optional context keyword argument. + + As a side effect, the parent pointers of the children are updated. + """ + assert type >= 256, type + self.type = type + self.children = list(children) + for ch in self.children: + assert ch.parent is None, repr(ch) + ch.parent = self + if prefix is not None: + self.prefix = prefix + if fixers_applied: + self.fixers_applied = fixers_applied[:] + else: + self.fixers_applied = None + + def __repr__(self): + """Return a canonical string representation.""" + return "%s(%s, %r)" % (self.__class__.__name__, + type_repr(self.type), + self.children) + + def __unicode__(self): + """ + Return a pretty string representation. + + This reproduces the input source exactly. + """ + return u"".join(map(unicode, self.children)) + + if sys.version_info > (3, 0): + __str__ = __unicode__ + + def _eq(self, other): + """Compare two nodes for equality.""" + return (self.type, self.children) == (other.type, other.children) + + def clone(self): + """Return a cloned (deep) copy of self.""" + return Node(self.type, [ch.clone() for ch in self.children], + fixers_applied=self.fixers_applied) + + def post_order(self): + """Return a post-order iterator for the tree.""" + for child in self.children: + for node in child.post_order(): + yield node + yield self + + def pre_order(self): + """Return a pre-order iterator for the tree.""" + yield self + for child in self.children: + for node in child.pre_order(): + yield node + + def _prefix_getter(self): + """ + The whitespace and comments preceding this node in the input. + """ + if not self.children: + return "" + return self.children[0].prefix + + def _prefix_setter(self, prefix): + if self.children: + self.children[0].prefix = prefix + + prefix = property(_prefix_getter, _prefix_setter) + + def set_child(self, i, child): + """ + Equivalent to 'node.children[i] = child'. This method also sets the + child's parent attribute appropriately. + """ + child.parent = self + self.children[i].parent = None + self.children[i] = child + self.changed() + + def insert_child(self, i, child): + """ + Equivalent to 'node.children.insert(i, child)'. This method also sets + the child's parent attribute appropriately. + """ + child.parent = self + self.children.insert(i, child) + self.changed() + + def append_child(self, child): + """ + Equivalent to 'node.children.append(child)'. This method also sets the + child's parent attribute appropriately. + """ + child.parent = self + self.children.append(child) + self.changed() + + +class Leaf(Base): + + """Concrete implementation for leaf nodes.""" + + # Default values for instance variables + _prefix = "" # Whitespace and comments preceding this token in the input + lineno = 0 # Line where this token starts in the input + column = 0 # Column where this token tarts in the input + + def __init__(self, type, value, + context=None, + prefix=None, + fixers_applied=[]): + """ + Initializer. + + Takes a type constant (a token number < 256), a string value, and an + optional context keyword argument. + """ + assert 0 <= type < 256, type + if context is not None: + self._prefix, (self.lineno, self.column) = context + self.type = type + self.value = value + if prefix is not None: + self._prefix = prefix + self.fixers_applied = fixers_applied[:] + + def __repr__(self): + """Return a canonical string representation.""" + return "%s(%r, %r)" % (self.__class__.__name__, + self.type, + self.value) + + def __unicode__(self): + """ + Return a pretty string representation. + + This reproduces the input source exactly. + """ + return self.prefix + unicode(self.value) + + if sys.version_info > (3, 0): + __str__ = __unicode__ + + def _eq(self, other): + """Compare two nodes for equality.""" + return (self.type, self.value) == (other.type, other.value) + + def clone(self): + """Return a cloned (deep) copy of self.""" + return Leaf(self.type, self.value, + (self.prefix, (self.lineno, self.column)), + fixers_applied=self.fixers_applied) + + def leaves(self): + yield self + + def post_order(self): + """Return a post-order iterator for the tree.""" + yield self + + def pre_order(self): + """Return a pre-order iterator for the tree.""" + yield self + + def _prefix_getter(self): + """ + The whitespace and comments preceding this token in the input. + """ + return self._prefix + + def _prefix_setter(self, prefix): + self.changed() + self._prefix = prefix + + prefix = property(_prefix_getter, _prefix_setter) + +def convert(gr, raw_node): + """ + Convert raw node information to a Node or Leaf instance. + + This is passed to the parser driver which calls it whenever a reduction of a + grammar rule produces a new complete node, so that the tree is build + strictly bottom-up. + """ + type, value, context, children = raw_node + if children or type in gr.number2symbol: + # If there's exactly one child, return that child instead of + # creating a new node. + if len(children) == 1: + return children[0] + return Node(type, children, context=context) + else: + return Leaf(type, value, context=context) + + +class BasePattern(object): + + """ + A pattern is a tree matching pattern. + + It looks for a specific node type (token or symbol), and + optionally for a specific content. + + This is an abstract base class. There are three concrete + subclasses: + + - LeafPattern matches a single leaf node; + - NodePattern matches a single node (usually non-leaf); + - WildcardPattern matches a sequence of nodes of variable length. + """ + + # Defaults for instance variables + type = None # Node type (token if < 256, symbol if >= 256) + content = None # Optional content matching pattern + name = None # Optional name used to store match in results dict + + def __new__(cls, *args, **kwds): + """Constructor that prevents BasePattern from being instantiated.""" + assert cls is not BasePattern, "Cannot instantiate BasePattern" + return object.__new__(cls) + + def __repr__(self): + args = [type_repr(self.type), self.content, self.name] + while args and args[-1] is None: + del args[-1] + return "%s(%s)" % (self.__class__.__name__, ", ".join(map(repr, args))) + + def optimize(self): + """ + A subclass can define this as a hook for optimizations. + + Returns either self or another node with the same effect. + """ + return self + + def match(self, node, results=None): + """ + Does this pattern exactly match a node? + + Returns True if it matches, False if not. + + If results is not None, it must be a dict which will be + updated with the nodes matching named subpatterns. + + Default implementation for non-wildcard patterns. + """ + if self.type is not None and node.type != self.type: + return False + if self.content is not None: + r = None + if results is not None: + r = {} + if not self._submatch(node, r): + return False + if r: + results.update(r) + if results is not None and self.name: + results[self.name] = node + return True + + def match_seq(self, nodes, results=None): + """ + Does this pattern exactly match a sequence of nodes? + + Default implementation for non-wildcard patterns. + """ + if len(nodes) != 1: + return False + return self.match(nodes[0], results) + + def generate_matches(self, nodes): + """ + Generator yielding all matches for this pattern. + + Default implementation for non-wildcard patterns. + """ + r = {} + if nodes and self.match(nodes[0], r): + yield 1, r + + +class LeafPattern(BasePattern): + + def __init__(self, type=None, content=None, name=None): + """ + Initializer. Takes optional type, content, and name. + + The type, if given must be a token type (< 256). If not given, + this matches any *leaf* node; the content may still be required. + + The content, if given, must be a string. + + If a name is given, the matching node is stored in the results + dict under that key. + """ + if type is not None: + assert 0 <= type < 256, type + if content is not None: + assert isinstance(content, basestring), repr(content) + self.type = type + self.content = content + self.name = name + + def match(self, node, results=None): + """Override match() to insist on a leaf node.""" + if not isinstance(node, Leaf): + return False + return BasePattern.match(self, node, results) + + def _submatch(self, node, results=None): + """ + Match the pattern's content to the node's children. + + This assumes the node type matches and self.content is not None. + + Returns True if it matches, False if not. + + If results is not None, it must be a dict which will be + updated with the nodes matching named subpatterns. + + When returning False, the results dict may still be updated. + """ + return self.content == node.value + + +class NodePattern(BasePattern): + + wildcards = False + + def __init__(self, type=None, content=None, name=None): + """ + Initializer. Takes optional type, content, and name. + + The type, if given, must be a symbol type (>= 256). If the + type is None this matches *any* single node (leaf or not), + except if content is not None, in which it only matches + non-leaf nodes that also match the content pattern. + + The content, if not None, must be a sequence of Patterns that + must match the node's children exactly. If the content is + given, the type must not be None. + + If a name is given, the matching node is stored in the results + dict under that key. + """ + if type is not None: + assert type >= 256, type + if content is not None: + assert not isinstance(content, basestring), repr(content) + content = list(content) + for i, item in enumerate(content): + assert isinstance(item, BasePattern), (i, item) + if isinstance(item, WildcardPattern): + self.wildcards = True + self.type = type + self.content = content + self.name = name + + def _submatch(self, node, results=None): + """ + Match the pattern's content to the node's children. + + This assumes the node type matches and self.content is not None. + + Returns True if it matches, False if not. + + If results is not None, it must be a dict which will be + updated with the nodes matching named subpatterns. + + When returning False, the results dict may still be updated. + """ + if self.wildcards: + for c, r in generate_matches(self.content, node.children): + if c == len(node.children): + if results is not None: + results.update(r) + return True + return False + if len(self.content) != len(node.children): + return False + for subpattern, child in zip(self.content, node.children): + if not subpattern.match(child, results): + return False + return True + + +class WildcardPattern(BasePattern): + + """ + A wildcard pattern can match zero or more nodes. + + This has all the flexibility needed to implement patterns like: + + .* .+ .? .{m,n} + (a b c | d e | f) + (...)* (...)+ (...)? (...){m,n} + + except it always uses non-greedy matching. + """ + + def __init__(self, content=None, min=0, max=HUGE, name=None): + """ + Initializer. + + Args: + content: optional sequence of subsequences of patterns; + if absent, matches one node; + if present, each subsequence is an alternative [*] + min: optional minimum number of times to match, default 0 + max: optional maximum number of times to match, default HUGE + name: optional name assigned to this match + + [*] Thus, if content is [[a, b, c], [d, e], [f, g, h]] this is + equivalent to (a b c | d e | f g h); if content is None, + this is equivalent to '.' in regular expression terms. + The min and max parameters work as follows: + min=0, max=maxint: .* + min=1, max=maxint: .+ + min=0, max=1: .? + min=1, max=1: . + If content is not None, replace the dot with the parenthesized + list of alternatives, e.g. (a b c | d e | f g h)* + """ + assert 0 <= min <= max <= HUGE, (min, max) + if content is not None: + content = tuple(map(tuple, content)) # Protect against alterations + # Check sanity of alternatives + assert len(content), repr(content) # Can't have zero alternatives + for alt in content: + assert len(alt), repr(alt) # Can have empty alternatives + self.content = content + self.min = min + self.max = max + self.name = name + + def optimize(self): + """Optimize certain stacked wildcard patterns.""" + subpattern = None + if (self.content is not None and + len(self.content) == 1 and len(self.content[0]) == 1): + subpattern = self.content[0][0] + if self.min == 1 and self.max == 1: + if self.content is None: + return NodePattern(name=self.name) + if subpattern is not None and self.name == subpattern.name: + return subpattern.optimize() + if (self.min <= 1 and isinstance(subpattern, WildcardPattern) and + subpattern.min <= 1 and self.name == subpattern.name): + return WildcardPattern(subpattern.content, + self.min*subpattern.min, + self.max*subpattern.max, + subpattern.name) + return self + + def match(self, node, results=None): + """Does this pattern exactly match a node?""" + return self.match_seq([node], results) + + def match_seq(self, nodes, results=None): + """Does this pattern exactly match a sequence of nodes?""" + for c, r in self.generate_matches(nodes): + if c == len(nodes): + if results is not None: + results.update(r) + if self.name: + results[self.name] = list(nodes) + return True + return False + + def generate_matches(self, nodes): + """ + Generator yielding matches for a sequence of nodes. + + Args: + nodes: sequence of nodes + + Yields: + (count, results) tuples where: + count: the match comprises nodes[:count]; + results: dict containing named submatches. + """ + if self.content is None: + # Shortcut for special case (see __init__.__doc__) + for count in xrange(self.min, 1 + min(len(nodes), self.max)): + r = {} + if self.name: + r[self.name] = nodes[:count] + yield count, r + elif self.name == "bare_name": + yield self._bare_name_matches(nodes) + else: + # The reason for this is that hitting the recursion limit usually + # results in some ugly messages about how RuntimeErrors are being + # ignored. We don't do this on non-CPython implementation because + # they don't have this problem. + if hasattr(sys, "getrefcount"): + save_stderr = sys.stderr + sys.stderr = StringIO() + try: + for count, r in self._recursive_matches(nodes, 0): + if self.name: + r[self.name] = nodes[:count] + yield count, r + except RuntimeError: + # We fall back to the iterative pattern matching scheme if the recursive + # scheme hits the recursion limit. + for count, r in self._iterative_matches(nodes): + if self.name: + r[self.name] = nodes[:count] + yield count, r + finally: + if hasattr(sys, "getrefcount"): + sys.stderr = save_stderr + + def _iterative_matches(self, nodes): + """Helper to iteratively yield the matches.""" + nodelen = len(nodes) + if 0 >= self.min: + yield 0, {} + + results = [] + # generate matches that use just one alt from self.content + for alt in self.content: + for c, r in generate_matches(alt, nodes): + yield c, r + results.append((c, r)) + + # for each match, iterate down the nodes + while results: + new_results = [] + for c0, r0 in results: + # stop if the entire set of nodes has been matched + if c0 < nodelen and c0 <= self.max: + for alt in self.content: + for c1, r1 in generate_matches(alt, nodes[c0:]): + if c1 > 0: + r = {} + r.update(r0) + r.update(r1) + yield c0 + c1, r + new_results.append((c0 + c1, r)) + results = new_results + + def _bare_name_matches(self, nodes): + """Special optimized matcher for bare_name.""" + count = 0 + r = {} + done = False + max = len(nodes) + while not done and count < max: + done = True + for leaf in self.content: + if leaf[0].match(nodes[count], r): + count += 1 + done = False + break + r[self.name] = nodes[:count] + return count, r + + def _recursive_matches(self, nodes, count): + """Helper to recursively yield the matches.""" + assert self.content is not None + if count >= self.min: + yield 0, {} + if count < self.max: + for alt in self.content: + for c0, r0 in generate_matches(alt, nodes): + for c1, r1 in self._recursive_matches(nodes[c0:], count+1): + r = {} + r.update(r0) + r.update(r1) + yield c0 + c1, r + + +class NegatedPattern(BasePattern): + + def __init__(self, content=None): + """ + Initializer. + + The argument is either a pattern or None. If it is None, this + only matches an empty sequence (effectively '$' in regex + lingo). If it is not None, this matches whenever the argument + pattern doesn't have any matches. + """ + if content is not None: + assert isinstance(content, BasePattern), repr(content) + self.content = content + + def match(self, node): + # We never match a node in its entirety + return False + + def match_seq(self, nodes): + # We only match an empty sequence of nodes in its entirety + return len(nodes) == 0 + + def generate_matches(self, nodes): + if self.content is None: + # Return a match if there is an empty sequence + if len(nodes) == 0: + yield 0, {} + else: + # Return a match if the argument pattern has no matches + for c, r in self.content.generate_matches(nodes): + return + yield 0, {} + + +def generate_matches(patterns, nodes): + """ + Generator yielding matches for a sequence of patterns and nodes. + + Args: + patterns: a sequence of patterns + nodes: a sequence of nodes + + Yields: + (count, results) tuples where: + count: the entire sequence of patterns matches nodes[:count]; + results: dict containing named submatches. + """ + if not patterns: + yield 0, {} + else: + p, rest = patterns[0], patterns[1:] + for c0, r0 in p.generate_matches(nodes): + if not rest: + yield c0, r0 + else: + for c1, r1 in generate_matches(rest, nodes[c0:]): + r = {} + r.update(r0) + r.update(r1) + yield c0 + c1, r diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/refactor.py b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/refactor.py new file mode 100644 index 0000000000000000000000000000000000000000..a4c168df9e0dd435a9e2cc9980ed219aa00f3a2a --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/lib2to3/refactor.py @@ -0,0 +1,747 @@ +# Copyright 2006 Google, Inc. All Rights Reserved. +# Licensed to PSF under a Contributor Agreement. + +"""Refactoring framework. + +Used as a main program, this can refactor any number of files and/or +recursively descend down directories. Imported as a module, this +provides infrastructure to write your own refactoring tool. +""" + +from __future__ import with_statement + +__author__ = "Guido van Rossum " + + +# Python imports +import os +import sys +import logging +import operator +import collections +import StringIO +from itertools import chain + +# Local imports +from .pgen2 import driver, tokenize, token +from .fixer_util import find_root +from . import pytree, pygram +from . import btm_utils as bu +from . import btm_matcher as bm + + +def get_all_fix_names(fixer_pkg, remove_prefix=True): + """Return a sorted list of all available fix names in the given package.""" + pkg = __import__(fixer_pkg, [], [], ["*"]) + fixer_dir = os.path.dirname(pkg.__file__) + fix_names = [] + for name in sorted(os.listdir(fixer_dir)): + if name.startswith("fix_") and name.endswith(".py"): + if remove_prefix: + name = name[4:] + fix_names.append(name[:-3]) + return fix_names + + +class _EveryNode(Exception): + pass + + +def _get_head_types(pat): + """ Accepts a pytree Pattern Node and returns a set + of the pattern types which will match first. """ + + if isinstance(pat, (pytree.NodePattern, pytree.LeafPattern)): + # NodePatters must either have no type and no content + # or a type and content -- so they don't get any farther + # Always return leafs + if pat.type is None: + raise _EveryNode + return set([pat.type]) + + if isinstance(pat, pytree.NegatedPattern): + if pat.content: + return _get_head_types(pat.content) + raise _EveryNode # Negated Patterns don't have a type + + if isinstance(pat, pytree.WildcardPattern): + # Recurse on each node in content + r = set() + for p in pat.content: + for x in p: + r.update(_get_head_types(x)) + return r + + raise Exception("Oh no! I don't understand pattern %s" %(pat)) + + +def _get_headnode_dict(fixer_list): + """ Accepts a list of fixers and returns a dictionary + of head node type --> fixer list. """ + head_nodes = collections.defaultdict(list) + every = [] + for fixer in fixer_list: + if fixer.pattern: + try: + heads = _get_head_types(fixer.pattern) + except _EveryNode: + every.append(fixer) + else: + for node_type in heads: + head_nodes[node_type].append(fixer) + else: + if fixer._accept_type is not None: + head_nodes[fixer._accept_type].append(fixer) + else: + every.append(fixer) + for node_type in chain(pygram.python_grammar.symbol2number.itervalues(), + pygram.python_grammar.tokens): + head_nodes[node_type].extend(every) + return dict(head_nodes) + + +def get_fixers_from_package(pkg_name): + """ + Return the fully qualified names for fixers in the package pkg_name. + """ + return [pkg_name + "." + fix_name + for fix_name in get_all_fix_names(pkg_name, False)] + +def _identity(obj): + return obj + +if sys.version_info < (3, 0): + import codecs + _open_with_encoding = codecs.open + # codecs.open doesn't translate newlines sadly. + def _from_system_newlines(input): + return input.replace(u"\r\n", u"\n") + def _to_system_newlines(input): + if os.linesep != "\n": + return input.replace(u"\n", os.linesep) + else: + return input +else: + _open_with_encoding = open + _from_system_newlines = _identity + _to_system_newlines = _identity + + +def _detect_future_features(source): + have_docstring = False + gen = tokenize.generate_tokens(StringIO.StringIO(source).readline) + def advance(): + tok = gen.next() + return tok[0], tok[1] + ignore = frozenset((token.NEWLINE, tokenize.NL, token.COMMENT)) + features = set() + try: + while True: + tp, value = advance() + if tp in ignore: + continue + elif tp == token.STRING: + if have_docstring: + break + have_docstring = True + elif tp == token.NAME and value == u"from": + tp, value = advance() + if tp != token.NAME or value != u"__future__": + break + tp, value = advance() + if tp != token.NAME or value != u"import": + break + tp, value = advance() + if tp == token.OP and value == u"(": + tp, value = advance() + while tp == token.NAME: + features.add(value) + tp, value = advance() + if tp != token.OP or value != u",": + break + tp, value = advance() + else: + break + except StopIteration: + pass + return frozenset(features) + + +class FixerError(Exception): + """A fixer could not be loaded.""" + + +class RefactoringTool(object): + + _default_options = {"print_function" : False, + "write_unchanged_files" : False} + + CLASS_PREFIX = "Fix" # The prefix for fixer classes + FILE_PREFIX = "fix_" # The prefix for modules with a fixer within + + def __init__(self, fixer_names, options=None, explicit=None): + """Initializer. + + Args: + fixer_names: a list of fixers to import + options: an dict with configuration. + explicit: a list of fixers to run even if they are explicit. + """ + self.fixers = fixer_names + self.explicit = explicit or [] + self.options = self._default_options.copy() + if options is not None: + self.options.update(options) + if self.options["print_function"]: + self.grammar = pygram.python_grammar_no_print_statement + else: + self.grammar = pygram.python_grammar + # When this is True, the refactor*() methods will call write_file() for + # files processed even if they were not changed during refactoring. If + # and only if the refactor method's write parameter was True. + self.write_unchanged_files = self.options.get("write_unchanged_files") + self.errors = [] + self.logger = logging.getLogger("RefactoringTool") + self.fixer_log = [] + self.wrote = False + self.driver = driver.Driver(self.grammar, + convert=pytree.convert, + logger=self.logger) + self.pre_order, self.post_order = self.get_fixers() + + + self.files = [] # List of files that were or should be modified + + self.BM = bm.BottomMatcher() + self.bmi_pre_order = [] # Bottom Matcher incompatible fixers + self.bmi_post_order = [] + + for fixer in chain(self.post_order, self.pre_order): + if fixer.BM_compatible: + self.BM.add_fixer(fixer) + # remove fixers that will be handled by the bottom-up + # matcher + elif fixer in self.pre_order: + self.bmi_pre_order.append(fixer) + elif fixer in self.post_order: + self.bmi_post_order.append(fixer) + + self.bmi_pre_order_heads = _get_headnode_dict(self.bmi_pre_order) + self.bmi_post_order_heads = _get_headnode_dict(self.bmi_post_order) + + + + def get_fixers(self): + """Inspects the options to load the requested patterns and handlers. + + Returns: + (pre_order, post_order), where pre_order is the list of fixers that + want a pre-order AST traversal, and post_order is the list that want + post-order traversal. + """ + pre_order_fixers = [] + post_order_fixers = [] + for fix_mod_path in self.fixers: + mod = __import__(fix_mod_path, {}, {}, ["*"]) + fix_name = fix_mod_path.rsplit(".", 1)[-1] + if fix_name.startswith(self.FILE_PREFIX): + fix_name = fix_name[len(self.FILE_PREFIX):] + parts = fix_name.split("_") + class_name = self.CLASS_PREFIX + "".join([p.title() for p in parts]) + try: + fix_class = getattr(mod, class_name) + except AttributeError: + raise FixerError("Can't find %s.%s" % (fix_name, class_name)) + fixer = fix_class(self.options, self.fixer_log) + if fixer.explicit and self.explicit is not True and \ + fix_mod_path not in self.explicit: + self.log_message("Skipping implicit fixer: %s", fix_name) + continue + + self.log_debug("Adding transformation: %s", fix_name) + if fixer.order == "pre": + pre_order_fixers.append(fixer) + elif fixer.order == "post": + post_order_fixers.append(fixer) + else: + raise FixerError("Illegal fixer order: %r" % fixer.order) + + key_func = operator.attrgetter("run_order") + pre_order_fixers.sort(key=key_func) + post_order_fixers.sort(key=key_func) + return (pre_order_fixers, post_order_fixers) + + def log_error(self, msg, *args, **kwds): + """Called when an error occurs.""" + raise + + def log_message(self, msg, *args): + """Hook to log a message.""" + if args: + msg = msg % args + self.logger.info(msg) + + def log_debug(self, msg, *args): + if args: + msg = msg % args + self.logger.debug(msg) + + def print_output(self, old_text, new_text, filename, equal): + """Called with the old version, new version, and filename of a + refactored file.""" + pass + + def refactor(self, items, write=False, doctests_only=False): + """Refactor a list of files and directories.""" + + for dir_or_file in items: + if os.path.isdir(dir_or_file): + self.refactor_dir(dir_or_file, write, doctests_only) + else: + self.refactor_file(dir_or_file, write, doctests_only) + + def refactor_dir(self, dir_name, write=False, doctests_only=False): + """Descends down a directory and refactor every Python file found. + + Python files are assumed to have a .py extension. + + Files and subdirectories starting with '.' are skipped. + """ + py_ext = os.extsep + "py" + for dirpath, dirnames, filenames in os.walk(dir_name): + self.log_debug("Descending into %s", dirpath) + dirnames.sort() + filenames.sort() + for name in filenames: + if (not name.startswith(".") and + os.path.splitext(name)[1] == py_ext): + fullname = os.path.join(dirpath, name) + self.refactor_file(fullname, write, doctests_only) + # Modify dirnames in-place to remove subdirs with leading dots + dirnames[:] = [dn for dn in dirnames if not dn.startswith(".")] + + def _read_python_source(self, filename): + """ + Do our best to decode a Python source file correctly. + """ + try: + f = open(filename, "rb") + except IOError as err: + self.log_error("Can't open %s: %s", filename, err) + return None, None + try: + encoding = tokenize.detect_encoding(f.readline)[0] + finally: + f.close() + with _open_with_encoding(filename, "r", encoding=encoding) as f: + return _from_system_newlines(f.read()), encoding + + def refactor_file(self, filename, write=False, doctests_only=False): + """Refactors a file.""" + input, encoding = self._read_python_source(filename) + if input is None: + # Reading the file failed. + return + input += u"\n" # Silence certain parse errors + if doctests_only: + self.log_debug("Refactoring doctests in %s", filename) + output = self.refactor_docstring(input, filename) + if self.write_unchanged_files or output != input: + self.processed_file(output, filename, input, write, encoding) + else: + self.log_debug("No doctest changes in %s", filename) + else: + tree = self.refactor_string(input, filename) + if self.write_unchanged_files or (tree and tree.was_changed): + # The [:-1] is to take off the \n we added earlier + self.processed_file(unicode(tree)[:-1], filename, + write=write, encoding=encoding) + else: + self.log_debug("No changes in %s", filename) + + def refactor_string(self, data, name): + """Refactor a given input string. + + Args: + data: a string holding the code to be refactored. + name: a human-readable name for use in error/log messages. + + Returns: + An AST corresponding to the refactored input stream; None if + there were errors during the parse. + """ + features = _detect_future_features(data) + if "print_function" in features: + self.driver.grammar = pygram.python_grammar_no_print_statement + try: + tree = self.driver.parse_string(data) + except Exception as err: + self.log_error("Can't parse %s: %s: %s", + name, err.__class__.__name__, err) + return + finally: + self.driver.grammar = self.grammar + tree.future_features = features + self.log_debug("Refactoring %s", name) + self.refactor_tree(tree, name) + return tree + + def refactor_stdin(self, doctests_only=False): + input = sys.stdin.read() + if doctests_only: + self.log_debug("Refactoring doctests in stdin") + output = self.refactor_docstring(input, "") + if self.write_unchanged_files or output != input: + self.processed_file(output, "", input) + else: + self.log_debug("No doctest changes in stdin") + else: + tree = self.refactor_string(input, "") + if self.write_unchanged_files or (tree and tree.was_changed): + self.processed_file(unicode(tree), "", input) + else: + self.log_debug("No changes in stdin") + + def refactor_tree(self, tree, name): + """Refactors a parse tree (modifying the tree in place). + + For compatible patterns the bottom matcher module is + used. Otherwise the tree is traversed node-to-node for + matches. + + Args: + tree: a pytree.Node instance representing the root of the tree + to be refactored. + name: a human-readable name for this tree. + + Returns: + True if the tree was modified, False otherwise. + """ + + for fixer in chain(self.pre_order, self.post_order): + fixer.start_tree(tree, name) + + #use traditional matching for the incompatible fixers + self.traverse_by(self.bmi_pre_order_heads, tree.pre_order()) + self.traverse_by(self.bmi_post_order_heads, tree.post_order()) + + # obtain a set of candidate nodes + match_set = self.BM.run(tree.leaves()) + + while any(match_set.values()): + for fixer in self.BM.fixers: + if fixer in match_set and match_set[fixer]: + #sort by depth; apply fixers from bottom(of the AST) to top + match_set[fixer].sort(key=pytree.Base.depth, reverse=True) + + if fixer.keep_line_order: + #some fixers(eg fix_imports) must be applied + #with the original file's line order + match_set[fixer].sort(key=pytree.Base.get_lineno) + + for node in list(match_set[fixer]): + if node in match_set[fixer]: + match_set[fixer].remove(node) + + try: + find_root(node) + except ValueError: + # this node has been cut off from a + # previous transformation ; skip + continue + + if node.fixers_applied and fixer in node.fixers_applied: + # do not apply the same fixer again + continue + + results = fixer.match(node) + + if results: + new = fixer.transform(node, results) + if new is not None: + node.replace(new) + #new.fixers_applied.append(fixer) + for node in new.post_order(): + # do not apply the fixer again to + # this or any subnode + if not node.fixers_applied: + node.fixers_applied = [] + node.fixers_applied.append(fixer) + + # update the original match set for + # the added code + new_matches = self.BM.run(new.leaves()) + for fxr in new_matches: + if not fxr in match_set: + match_set[fxr]=[] + + match_set[fxr].extend(new_matches[fxr]) + + for fixer in chain(self.pre_order, self.post_order): + fixer.finish_tree(tree, name) + return tree.was_changed + + def traverse_by(self, fixers, traversal): + """Traverse an AST, applying a set of fixers to each node. + + This is a helper method for refactor_tree(). + + Args: + fixers: a list of fixer instances. + traversal: a generator that yields AST nodes. + + Returns: + None + """ + if not fixers: + return + for node in traversal: + for fixer in fixers[node.type]: + results = fixer.match(node) + if results: + new = fixer.transform(node, results) + if new is not None: + node.replace(new) + node = new + + def processed_file(self, new_text, filename, old_text=None, write=False, + encoding=None): + """ + Called when a file has been refactored and there may be changes. + """ + self.files.append(filename) + if old_text is None: + old_text = self._read_python_source(filename)[0] + if old_text is None: + return + equal = old_text == new_text + self.print_output(old_text, new_text, filename, equal) + if equal: + self.log_debug("No changes to %s", filename) + if not self.write_unchanged_files: + return + if write: + self.write_file(new_text, filename, old_text, encoding) + else: + self.log_debug("Not writing changes to %s", filename) + + def write_file(self, new_text, filename, old_text, encoding=None): + """Writes a string to a file. + + It first shows a unified diff between the old text and the new text, and + then rewrites the file; the latter is only done if the write option is + set. + """ + try: + f = _open_with_encoding(filename, "w", encoding=encoding) + except os.error as err: + self.log_error("Can't create %s: %s", filename, err) + return + try: + f.write(_to_system_newlines(new_text)) + except os.error as err: + self.log_error("Can't write %s: %s", filename, err) + finally: + f.close() + self.log_debug("Wrote changes to %s", filename) + self.wrote = True + + PS1 = ">>> " + PS2 = "... " + + def refactor_docstring(self, input, filename): + """Refactors a docstring, looking for doctests. + + This returns a modified version of the input string. It looks + for doctests, which start with a ">>>" prompt, and may be + continued with "..." prompts, as long as the "..." is indented + the same as the ">>>". + + (Unfortunately we can't use the doctest module's parser, + since, like most parsers, it is not geared towards preserving + the original source.) + """ + result = [] + block = None + block_lineno = None + indent = None + lineno = 0 + for line in input.splitlines(True): + lineno += 1 + if line.lstrip().startswith(self.PS1): + if block is not None: + result.extend(self.refactor_doctest(block, block_lineno, + indent, filename)) + block_lineno = lineno + block = [line] + i = line.find(self.PS1) + indent = line[:i] + elif (indent is not None and + (line.startswith(indent + self.PS2) or + line == indent + self.PS2.rstrip() + u"\n")): + block.append(line) + else: + if block is not None: + result.extend(self.refactor_doctest(block, block_lineno, + indent, filename)) + block = None + indent = None + result.append(line) + if block is not None: + result.extend(self.refactor_doctest(block, block_lineno, + indent, filename)) + return u"".join(result) + + def refactor_doctest(self, block, lineno, indent, filename): + """Refactors one doctest. + + A doctest is given as a block of lines, the first of which starts + with ">>>" (possibly indented), while the remaining lines start + with "..." (identically indented). + + """ + try: + tree = self.parse_block(block, lineno, indent) + except Exception as err: + if self.logger.isEnabledFor(logging.DEBUG): + for line in block: + self.log_debug("Source: %s", line.rstrip(u"\n")) + self.log_error("Can't parse docstring in %s line %s: %s: %s", + filename, lineno, err.__class__.__name__, err) + return block + if self.refactor_tree(tree, filename): + new = unicode(tree).splitlines(True) + # Undo the adjustment of the line numbers in wrap_toks() below. + clipped, new = new[:lineno-1], new[lineno-1:] + assert clipped == [u"\n"] * (lineno-1), clipped + if not new[-1].endswith(u"\n"): + new[-1] += u"\n" + block = [indent + self.PS1 + new.pop(0)] + if new: + block += [indent + self.PS2 + line for line in new] + return block + + def summarize(self): + if self.wrote: + were = "were" + else: + were = "need to be" + if not self.files: + self.log_message("No files %s modified.", were) + else: + self.log_message("Files that %s modified:", were) + for file in self.files: + self.log_message(file) + if self.fixer_log: + self.log_message("Warnings/messages while refactoring:") + for message in self.fixer_log: + self.log_message(message) + if self.errors: + if len(self.errors) == 1: + self.log_message("There was 1 error:") + else: + self.log_message("There were %d errors:", len(self.errors)) + for msg, args, kwds in self.errors: + self.log_message(msg, *args, **kwds) + + def parse_block(self, block, lineno, indent): + """Parses a block into a tree. + + This is necessary to get correct line number / offset information + in the parser diagnostics and embedded into the parse tree. + """ + tree = self.driver.parse_tokens(self.wrap_toks(block, lineno, indent)) + tree.future_features = frozenset() + return tree + + def wrap_toks(self, block, lineno, indent): + """Wraps a tokenize stream to systematically modify start/end.""" + tokens = tokenize.generate_tokens(self.gen_lines(block, indent).next) + for type, value, (line0, col0), (line1, col1), line_text in tokens: + line0 += lineno - 1 + line1 += lineno - 1 + # Don't bother updating the columns; this is too complicated + # since line_text would also have to be updated and it would + # still break for tokens spanning lines. Let the user guess + # that the column numbers for doctests are relative to the + # end of the prompt string (PS1 or PS2). + yield type, value, (line0, col0), (line1, col1), line_text + + + def gen_lines(self, block, indent): + """Generates lines as expected by tokenize from a list of lines. + + This strips the first len(indent + self.PS1) characters off each line. + """ + prefix1 = indent + self.PS1 + prefix2 = indent + self.PS2 + prefix = prefix1 + for line in block: + if line.startswith(prefix): + yield line[len(prefix):] + elif line == prefix.rstrip() + u"\n": + yield u"\n" + else: + raise AssertionError("line=%r, prefix=%r" % (line, prefix)) + prefix = prefix2 + while True: + yield "" + + +class MultiprocessingUnsupported(Exception): + pass + + +class MultiprocessRefactoringTool(RefactoringTool): + + def __init__(self, *args, **kwargs): + super(MultiprocessRefactoringTool, self).__init__(*args, **kwargs) + self.queue = None + self.output_lock = None + + def refactor(self, items, write=False, doctests_only=False, + num_processes=1): + if num_processes == 1: + return super(MultiprocessRefactoringTool, self).refactor( + items, write, doctests_only) + try: + import multiprocessing + except ImportError: + raise MultiprocessingUnsupported + if self.queue is not None: + raise RuntimeError("already doing multiple processes") + self.queue = multiprocessing.JoinableQueue() + self.output_lock = multiprocessing.Lock() + processes = [multiprocessing.Process(target=self._child) + for i in xrange(num_processes)] + try: + for p in processes: + p.start() + super(MultiprocessRefactoringTool, self).refactor(items, write, + doctests_only) + finally: + self.queue.join() + for i in xrange(num_processes): + self.queue.put(None) + for p in processes: + if p.is_alive(): + p.join() + self.queue = None + + def _child(self): + task = self.queue.get() + while task is not None: + args, kwargs = task + try: + super(MultiprocessRefactoringTool, self).refactor_file( + *args, **kwargs) + finally: + self.queue.task_done() + task = self.queue.get() + + def refactor_file(self, *args, **kwargs): + if self.queue is not None: + self.queue.put((args, kwargs)) + else: + return super(MultiprocessRefactoringTool, self).refactor_file( + *args, **kwargs) diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libbz2.so.1.0 b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libbz2.so.1.0 new file mode 100644 index 0000000000000000000000000000000000000000..1a6f8e6e9ea3e5ee7b4e2357767005f4fc2a9436 Binary files /dev/null and b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libbz2.so.1.0 differ diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libcrypto.so.1.0.0 b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libcrypto.so.1.0.0 new file mode 100644 index 0000000000000000000000000000000000000000..a5b84767e1318a95338d1e923eb4c8de5dc1fe28 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libcrypto.so.1.0.0 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:31b08edf7d1b54414211b41dd6945a1b5497b0c7e7c283bae4164760407870ea +size 1934624 diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libexpat.so.1 b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libexpat.so.1 new file mode 100644 index 0000000000000000000000000000000000000000..c7c90c49f72a867ee94f041acfa9bac83e7eeab9 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libexpat.so.1 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1819c5d011b73c4df4938a9cc4c7e482d5e13660f5e23c82a498c350237bf0fc +size 170064 diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libffi.so.6 b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libffi.so.6 new file mode 100644 index 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0000000000000000000000000000000000000000..1623d15e965b3d8a56d4d19ddc975315c36df02e --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libstdc++.so.6 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:76a2cc4186259ffa520aab2e4654a3e06a5dca4563064aa07f9cf56a3cf99b30 +size 979056 diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libtinfo.so.5 b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libtinfo.so.5 new file mode 100644 index 0000000000000000000000000000000000000000..686eb653a3168f1e0213fae85ff5d1afbe67a212 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libtinfo.so.5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d554851f0dba84714c1caeb6c30a53577b39d4e9db84c9d03a0b9e9aeb5536e3 +size 167096 diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libz.so.1 b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libz.so.1 new file mode 100644 index 0000000000000000000000000000000000000000..210fc00b2cd19406728f60071c2798e932785391 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/libz.so.1 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fdc51ecadc5c697090b340b56edce25e46798e784140c196608625226c07bf44 +size 100728 diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/pdb2pka/TITRATION.DAT b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/pdb2pka/TITRATION.DAT new file mode 100644 index 0000000000000000000000000000000000000000..e186d8b5d087f69fd3ae85fa4e7e15c9fd69193f --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/pdb2pka/TITRATION.DAT @@ -0,0 +1,105 @@ +// +// Definition file for titratable residues +// +// Jens Erik Nielsen, University College Dublin 2004 +// +// --------------------------------------------------- +// +// This file decides which residues are titratable and which aren't +// All transitions that will be calculated, must be included in this file +// +// If a particular residue type has more than one transition, then these other transitions +// must be stated explicitly. +// +// The format for a single transition is the following: +// * # Start of record, name of this transition +// Residue: # The residue type that this transition is associated with +// # Simply the residue name or NTR, CTR, PNTR (proline Nterm) +// Grouptype: # Acid or Base +// Transition: -> # Indicate the identifier of the states as +// # given in HYDROGENS.DAT. If one of the states +// # is 0 hyds, then give the state no. for that state +// # is 0. Several state nums are separated with commas. +// Model pKa: +// # If more transitions are needed then these are simply stated below the first two +// [Transition: start: end: +// [Model pKa: ] +// END # Record ends +// END OF FILE # File ends +// Model pKa adjusted for four neutral states (cis/trans energy difference accounted for) +* ASP +Residue: ASP +Grouptype: Acid +//Transition: 1,2,3,4 -> 0 +Transition: ASH1c,ASH1t,ASH2c,ASH2t -> ASP +Model_pKa: 3.9 +END + +// *Carboxylic_Acid +// Residue: UNKNOWN +// Grouptype: Acid +// Transition: 1 -> 0 +// Model_pKa: 0.0 +// END +// Model pKa adjust for four neutral states (cis/trans energy difference accounted for) +* GLU +Residue: GLU +Grouptype: Acid +//Transition: 1,2,3,4 -> 0 +Transition: GLH1c,GLH1t,GLH2c,GLH2t -> GLU +Model_pKa: 4.1 +END + +* ARG +Residue: ARG +Grouptype: Base +//Transition: 1+2+3+4 -> 1+2+3+4+5 +Transition: ARG0 -> ARG +Model_pKa: 13.0 +END + +* LYS +Residue: LYS +Grouptype: Base +//Transition: 1 -> 0 +Transition: LYS -> LYS0 +Model_pKa: 10.4 +END + +* TYR +Residue: TYR +Grouptype: Acid +//Transition: 1 -> 0 +Transition: TYR -> TYR- +Model_pKa: 9.6 +END + +// Model pKa adjusted for two neutral states +* HIS +Residue: HIS +Grouptype: Base +//Transition: 1,2->1+2 +Transition: HSD,HSE->HSP +Model_pKa: 6.6 +END + +// Model pKa adjusted for two neutral states +* NTR +Residue: All +Grouptype: Base +//Transition: 1,2->1+2 +Transition: H3,H2 -> H3+H2 +Model_pKa: 8.3 +END + +// Model pKa adjusted for four neutral states +* CTR +Residue: All +Grouptype: Acid +//Transition: 1,2,3,4 -> 0 +Transition: CTR01c,CTR01t,CTR02c,CTR02t -> CTR- +Model_pKa: 3.2 +END + +END OF FILE + diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/pdb2pqr b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/pdb2pqr new file mode 100644 index 0000000000000000000000000000000000000000..118bc5abdb1f4442a3af85e34a90a1d7069aa409 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/pdb2pqr @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cb52bca28814dfa0d56cbf41024903c5151d6feacd0cdd5e9d617467c3678999 +size 3949335 diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/propka30/Source/ions.list b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/propka30/Source/ions.list new file mode 100644 index 0000000000000000000000000000000000000000..4fe78a6a9198eaf13a8c3acbc7f63f002dbcb85f --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/propka30/Source/ions.list @@ -0,0 +1,19 @@ +# List of ions (PDB file residue/atom names) and their charges used in PropKa +# +MG 2 #Magnesium Ion +CA 2 #Calcium Ion +ZN 2 #Zinc Ion +NA 1 #Sodium Ion +CL -1 #Chloride Ion +MN 2 #Manganese (ii) Ion +K 1 #Potassium Ion +CD 2 #Cadmium Ion +FE 3 #Fe (iii) Ion +SR 2 #Strontium Ion +CU 2 #Copper (ii) Ion +IOD -1 #Iodide Ion +HG 2 #Mercury (ii) Ion +BR -1 #Bromide Ion +CO 2 #Cobalt (ii) Ion +NI 2 #Nickel (ii) Ion +FE2 2 #Fe (ii) Ion diff --git a/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/propka30/Source/protein_bonds.dat b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/propka30/Source/protein_bonds.dat new file mode 100644 index 0000000000000000000000000000000000000000..c2bf3bc8d342378fd0b9ae0e8faa277793e8ad86 --- /dev/null +++ b/model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/propka30/Source/protein_bonds.dat @@ -0,0 +1,568 @@ +(dp0 +S'CYS' +p1 +(dp2 +S'CB' +p3 +(lp4 +S'CA' +p5 +aS'SG' +p6 +asg5 +(lp7 +g3 +asg6 +(lp8 +g3 +aS'SG' +p9 +assS'GLN' +p10 +(dp11 +S'CB' +p12 +(lp13 +S'CA' +p14 +aS'CG' +p15 +asg14 +(lp16 +g12 +asg15 +(lp17 +g12 +aS'CD' +p18 +asg18 +(lp19 +g15 +aS'OE1' +p20 +aS'NE2' +p21 +asg21 +(lp22 +g18 +asg20 +(lp23 +g18 +assS'HIS' +p24 +(dp25 +S'CD2' +p26 +(lp27 +S'CG' +p28 +aS'NE2' +p29 +asS'CB' +p30 +(lp31 +S'CA' +p32 +ag28 +asg32 +(lp33 +g30 +asg28 +(lp34 +g30 +aS'ND1' +p35 +ag26 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+aS'OG1' +p105 +aS'CG2' +p106 +asg104 +(lp107 +g102 +asg106 +(lp108 +g102 +asg105 +(lp109 +g102 +assS'PHE' +p110 +(dp111 +S'CD2' +p112 +(lp113 +S'CG' +p114 +aS'CE2' +p115 +asS'CB' +p116 +(lp117 +S'CA' +p118 +ag114 +asg118 +(lp119 +g116 +asg114 +(lp120 +g116 +aS'CD1' +p121 +ag112 +asS'CZ' +p122 +(lp123 +S'CE1' +p124 +ag115 +asg121 +(lp125 +g114 +ag124 +asg124 +(lp126 +g121 +ag122 +asg115 +(lp127 +g112 +ag122 +assS'ALA' +p128 +(dp129 +S'CB' +p130 +(lp131 +S'CA' +p132 +asg132 +(lp133 +g130 +assS'MET' +p134 +(dp135 +S'CB' +p136 +(lp137 +S'CA' +p138 +aS'CG' +p139 +asg138 +(lp140 +g136 +asg139 +(lp141 +g136 +aS'SD' +p142 +asS'CE' +p143 +(lp144 +g142 +asg142 +(lp145 +g139 +ag143 +assS'ASP' +p146 +(dp147 +S'CB' +p148 +(lp149 +S'CA' +p150 +aS'CG' +p151 +asg150 +(lp152 +g148 +asg151 +(lp153 +g148 +aS'OD1' +p154 +aS'OD2' +p155 +asg155 +(lp156 +g151 +asg154 +(lp157 +g151 +assS'LEU' +p158 +(dp159 +S'CB' +p160 +(lp161 +S'CA' +p162 +aS'CG' +p163 +asg162 +(lp164 +g160 +asg163 +(lp165 +g160 +aS'CD1' 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12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 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19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 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21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 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19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 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11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 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+1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 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15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ diff --git a/model/data/Screen_sample_dirs/test_samples/1a0q/1a0q_ligand_for_Screen_multi_GPUS.sdf b/model/data/Screen_sample_dirs/test_samples/1a0q/1a0q_ligand_for_Screen_multi_GPUS.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5f1e39e173a525ebc01a4dd3ea271e194fd3b184 --- /dev/null +++ b/model/data/Screen_sample_dirs/test_samples/1a0q/1a0q_ligand_for_Screen_multi_GPUS.sdf @@ -0,0 +1,41600 @@ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 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15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 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19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 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12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 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11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 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12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 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19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 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19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 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21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 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19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 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11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 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0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ 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19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 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12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 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11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 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12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 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19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 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19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 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21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 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19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 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11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 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0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ 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19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 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12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 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11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 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12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 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19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 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19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 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21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 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19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 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11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 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0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ 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0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 1 0 0 0 0 0 0 0 0 0 + 1 23 1 0 + 1 22 1 0 + 1 2 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 22 12 1 0 + 12 19 2 0 + 12 14 1 0 + 14 13 1 0 + 13 15 1 0 + 15 20 2 0 + 15 21 1 0 + 23 16 2 0 + 23 17 1 1 + 23 18 1 0 + 18 11 1 0 + 11 10 1 0 + 11 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 +M END +$$$$ +1a0q_ligand + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 0 0 0 0 0 0 + -0.0000 -5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 -7.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5000 -7.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0000 -5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 5 14 1 0 + 14 15 2 0 + 14 16 1 6 + 14 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 18 1 0 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 2 27 1 0 + 2 28 1 0 + 3 29 1 0 + 3 30 1 0 + 4 31 1 0 + 4 32 1 0 + 5 33 1 1 + 6 34 1 0 + 9 35 1 0 + 9 36 1 0 + 10 37 1 0 + 10 38 1 0 + 19 39 1 0 + 20 40 1 0 + 21 41 1 0 + 22 42 1 0 + 23 43 1 0 +M CHG 2 13 -1 16 -1 +M END +$$$$ +1a0q_ligand_mol_idx_98_tautomers_0 + RDKit 2D + + 43 43 0 0 0 0 0 0 0 0999 V2000 + 2.0490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7990 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5490 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2990 0.7500 0.0000 C 0 0 0 0 0 0 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0 0 0 0 + 3.3481 5.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 5.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0981 4.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2500 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8481 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4837 0.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4970 1.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7990 -1.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5309 1.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6962 -1.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1962 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9952 -0.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4952 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0000 -5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 -7.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5000 -7.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0000 -5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 5 14 1 0 + 14 15 2 0 + 14 16 1 6 + 14 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 18 1 0 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 2 27 1 0 + 2 28 1 0 + 3 29 1 0 + 3 30 1 0 + 4 31 1 0 + 4 32 1 0 + 5 33 1 1 + 6 34 1 0 + 9 35 1 0 + 9 36 1 0 + 10 37 1 0 + 10 38 1 0 + 19 39 1 0 + 20 40 1 0 + 21 41 1 0 + 22 42 1 0 + 23 43 1 0 +M CHG 2 13 -1 16 -1 +M END +$$$$ +1a0q_ligand_mol_idx_99_tautomers_0 + RDKit 2D + + 43 43 0 0 0 0 0 0 0 0999 V2000 + 2.0490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7990 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5490 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3481 0.2010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6471 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6471 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9462 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2452 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5442 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5442 3.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8433 0.9510 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7500 -1.2990 0.0000 P 0 0 0 0 0 5 0 0 0 0 0 0 + 2.4510 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2702 -0.6624 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7500 3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3481 5.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 5.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0981 4.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2500 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8481 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4837 0.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4970 1.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7990 -1.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5309 1.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6962 -1.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1962 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9952 -0.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4952 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0000 -5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 -7.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5000 -7.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0000 -5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 5 14 1 0 + 14 15 2 0 + 14 16 1 6 + 14 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 18 1 0 + 1 24 1 0 + 1 25 1 0 + 1 26 1 0 + 2 27 1 0 + 2 28 1 0 + 3 29 1 0 + 3 30 1 0 + 4 31 1 0 + 4 32 1 0 + 5 33 1 1 + 6 34 1 0 + 9 35 1 0 + 9 36 1 0 + 10 37 1 0 + 10 38 1 0 + 19 39 1 0 + 20 40 1 0 + 21 41 1 0 + 22 42 1 0 + 23 43 1 0 +M CHG 2 13 -1 16 -1 +M END +$$$$ diff --git a/model/data/Screen_sample_dirs/test_samples/1a0q/1a0q_protein_processed.pdb b/model/data/Screen_sample_dirs/test_samples/1a0q/1a0q_protein_processed.pdb new file mode 100644 index 0000000000000000000000000000000000000000..50ec14ac490a588ed7dc87d494a9e05e1e13fe09 --- /dev/null +++ b/model/data/Screen_sample_dirs/test_samples/1a0q/1a0q_protein_processed.pdb @@ -0,0 +1,6285 @@ +REMARK Selection 'chain L or chain H' +ATOM 1 N ILE L 2 27.234 12.955 59.573 1.00 0.00 N +ATOM 2 CA ILE L 2 26.259 11.993 59.062 1.00 0.00 C +ATOM 3 C ILE L 2 26.060 12.005 57.544 1.00 0.00 C +ATOM 4 O ILE L 2 25.651 12.995 56.933 1.00 0.00 O +ATOM 5 CB ILE L 2 24.841 12.193 59.715 1.00 0.00 C +ATOM 6 CG1 ILE L 2 24.902 12.121 61.236 1.00 0.00 C +ATOM 7 CG2 ILE L 2 23.911 11.073 59.220 1.00 0.00 C +ATOM 8 CD1 ILE L 2 23.545 12.113 61.966 1.00 0.00 C +ATOM 9 HA ILE L 2 26.651 11.140 59.306 1.00 0.00 H +ATOM 10 HB ILE L 2 24.514 13.070 59.461 1.00 0.00 H +ATOM 11 HG12 ILE L 2 25.388 11.319 61.485 1.00 0.00 H +ATOM 12 HG13 ILE L 2 25.418 12.877 61.558 1.00 0.00 H +ATOM 13 HG21 ILE L 2 23.032 11.184 59.615 1.00 0.00 H +ATOM 14 HG22 ILE L 2 23.838 11.116 58.254 1.00 0.00 H +ATOM 15 HG23 ILE L 2 24.275 10.212 59.479 1.00 0.00 H +ATOM 16 HD11 ILE L 2 23.693 12.066 62.924 1.00 0.00 H +ATOM 17 HD12 ILE L 2 23.059 12.925 61.754 1.00 0.00 H +ATOM 18 HD13 ILE L 2 23.028 11.343 61.681 1.00 0.00 H +ATOM 19 N GLU L 3 26.356 10.834 56.971 1.00 0.00 N +ATOM 20 CA GLU L 3 26.153 10.534 55.561 1.00 0.00 C +ATOM 21 C GLU L 3 24.822 9.815 55.333 1.00 0.00 C +ATOM 22 O GLU L 3 24.380 9.039 56.183 1.00 0.00 O +ATOM 23 CB GLU L 3 27.273 9.637 55.043 1.00 0.00 C +ATOM 24 CG GLU L 3 28.642 10.264 54.767 1.00 0.00 C +ATOM 25 CD GLU L 3 29.343 10.908 55.964 1.00 0.00 C +ATOM 26 OE1 GLU L 3 29.816 10.186 56.849 1.00 0.00 O +ATOM 27 OE2 GLU L 3 29.416 12.140 55.998 1.00 0.00 O +ATOM 28 H GLU L 3 26.691 10.175 57.411 1.00 0.00 H +ATOM 29 HA GLU L 3 26.149 11.379 55.085 1.00 0.00 H +ATOM 30 HB2 GLU L 3 27.400 8.922 55.686 1.00 0.00 H +ATOM 31 HB3 GLU L 3 26.965 9.226 54.220 1.00 0.00 H +ATOM 32 HG2 GLU L 3 29.224 9.578 54.406 1.00 0.00 H +ATOM 33 HG3 GLU L 3 28.535 10.938 54.077 1.00 0.00 H +ATOM 34 N LEU L 4 24.141 10.076 54.206 1.00 0.00 N +ATOM 35 CA LEU L 4 22.930 9.343 53.850 1.00 0.00 C +ATOM 36 C LEU L 4 23.070 8.776 52.448 1.00 0.00 C +ATOM 37 O LEU L 4 23.296 9.529 51.505 1.00 0.00 O +ATOM 38 CB LEU L 4 21.699 10.244 53.887 1.00 0.00 C +ATOM 39 CG LEU L 4 21.071 10.682 55.213 1.00 0.00 C +ATOM 40 CD1 LEU L 4 19.678 11.177 54.902 1.00 0.00 C +ATOM 41 CD2 LEU L 4 20.870 9.547 56.180 1.00 0.00 C +ATOM 42 H LEU L 4 24.371 10.678 53.636 1.00 0.00 H +ATOM 43 HA LEU L 4 22.816 8.631 54.499 1.00 0.00 H +ATOM 44 HB2 LEU L 4 21.926 11.052 53.401 1.00 0.00 H +ATOM 45 HB3 LEU L 4 21.005 9.794 53.381 1.00 0.00 H +ATOM 46 HG LEU L 4 21.666 11.339 55.608 1.00 0.00 H +ATOM 47 HD11 LEU L 4 19.246 11.465 55.722 1.00 0.00 H +ATOM 48 HD12 LEU L 4 19.730 11.924 54.285 1.00 0.00 H +ATOM 49 HD13 LEU L 4 19.162 10.461 54.499 1.00 0.00 H +ATOM 50 HD21 LEU L 4 20.471 9.885 56.997 1.00 0.00 H +ATOM 51 HD22 LEU L 4 20.283 8.884 55.784 1.00 0.00 H +ATOM 52 HD23 LEU L 4 21.726 9.139 56.383 1.00 0.00 H +ATOM 53 N THR L 5 22.950 7.450 52.286 1.00 0.00 N +ATOM 54 CA THR L 5 23.134 6.780 50.996 1.00 0.00 C +ATOM 55 C THR L 5 21.809 6.424 50.310 1.00 0.00 C +ATOM 56 O THR L 5 21.113 5.499 50.739 1.00 0.00 O +ATOM 57 CB THR L 5 23.968 5.478 51.193 1.00 0.00 C +ATOM 58 OG1 THR L 5 25.081 5.798 52.016 1.00 0.00 O +ATOM 59 CG2 THR L 5 24.486 4.909 49.878 1.00 0.00 C +ATOM 60 H THR L 5 22.758 6.913 52.930 1.00 0.00 H +ATOM 61 HA THR L 5 23.601 7.407 50.421 1.00 0.00 H +ATOM 62 HB THR L 5 23.393 4.807 51.594 1.00 0.00 H +ATOM 63 HG1 THR L 5 25.583 5.128 52.082 1.00 0.00 H +ATOM 64 HG21 THR L 5 24.997 4.103 50.053 1.00 0.00 H +ATOM 65 HG22 THR L 5 23.737 4.698 49.299 1.00 0.00 H +ATOM 66 HG23 THR L 5 25.055 5.564 49.444 1.00 0.00 H +ATOM 67 N GLN L 6 21.445 7.133 49.227 1.00 0.00 N +ATOM 68 CA GLN L 6 20.199 6.852 48.510 1.00 0.00 C +ATOM 69 C GLN L 6 20.353 5.991 47.247 1.00 0.00 C +ATOM 70 O GLN L 6 21.298 6.138 46.463 1.00 0.00 O +ATOM 71 CB GLN L 6 19.531 8.184 48.148 1.00 0.00 C +ATOM 72 CG GLN L 6 18.124 8.090 47.560 1.00 0.00 C +ATOM 73 CD GLN L 6 17.345 9.395 47.569 1.00 0.00 C +ATOM 74 OE1 GLN L 6 17.766 10.398 48.139 1.00 0.00 O +ATOM 75 NE2 GLN L 6 16.183 9.461 46.924 1.00 0.00 N +ATOM 76 H GLN L 6 21.908 7.778 48.897 1.00 0.00 H +ATOM 77 HA GLN L 6 19.653 6.322 49.112 1.00 0.00 H +ATOM 78 HB2 GLN L 6 19.493 8.734 48.946 1.00 0.00 H +ATOM 79 HB3 GLN L 6 20.098 8.647 47.512 1.00 0.00 H +ATOM 80 HG2 GLN L 6 18.189 7.772 46.646 1.00 0.00 H +ATOM 81 HG3 GLN L 6 17.623 7.424 48.057 1.00 0.00 H +ATOM 82 HE21 GLN L 6 15.875 8.767 46.520 1.00 0.00 H +ATOM 83 HE22 GLN L 6 15.740 10.198 46.911 1.00 0.00 H +ATOM 84 N SER L 7 19.375 5.087 47.079 1.00 0.00 N +ATOM 85 CA SER L 7 19.284 4.155 45.963 1.00 0.00 C +ATOM 86 C SER L 7 17.816 3.952 45.559 1.00 0.00 C +ATOM 87 O SER L 7 16.958 3.960 46.431 1.00 0.00 O +ATOM 88 CB SER L 7 19.890 2.814 46.365 1.00 0.00 C +ATOM 89 OG SER L 7 19.893 1.904 45.270 1.00 0.00 O +ATOM 90 H SER L 7 18.726 5.004 47.637 1.00 0.00 H +ATOM 91 HA SER L 7 19.772 4.521 45.209 1.00 0.00 H +ATOM 92 HB2 SER L 7 20.797 2.947 46.681 1.00 0.00 H +ATOM 93 HB3 SER L 7 19.386 2.436 47.102 1.00 0.00 H +ATOM 94 HG SER L 7 20.684 1.686 45.089 1.00 0.00 H +ATOM 95 N PRO L 8 17.428 3.800 44.282 1.00 0.00 N +ATOM 96 CA PRO L 8 18.280 4.022 43.124 1.00 0.00 C +ATOM 97 C PRO L 8 18.515 5.500 42.836 1.00 0.00 C +ATOM 98 O PRO L 8 17.837 6.388 43.340 1.00 0.00 O +ATOM 99 CB PRO L 8 17.550 3.291 42.013 1.00 0.00 C +ATOM 100 CG PRO L 8 16.108 3.609 42.350 1.00 0.00 C +ATOM 101 CD PRO L 8 16.096 3.361 43.863 1.00 0.00 C +ATOM 102 HA PRO L 8 19.183 3.690 43.248 1.00 0.00 H +ATOM 103 HB2 PRO L 8 17.801 3.616 41.134 1.00 0.00 H +ATOM 104 HB3 PRO L 8 17.727 2.337 42.024 1.00 0.00 H +ATOM 105 HG2 PRO L 8 15.872 4.523 42.127 1.00 0.00 H +ATOM 106 HG3 PRO L 8 15.486 3.033 41.879 1.00 0.00 H +ATOM 107 HD2 PRO L 8 15.396 3.868 44.304 1.00 0.00 H +ATOM 108 HD3 PRO L 8 15.944 2.426 44.072 1.00 0.00 H +ATOM 109 N SER L 9 19.547 5.744 42.052 1.00 0.00 N +ATOM 110 CA SER L 9 19.881 7.060 41.544 1.00 0.00 C +ATOM 111 C SER L 9 18.826 7.615 40.586 1.00 0.00 C +ATOM 112 O SER L 9 18.608 8.816 40.489 1.00 0.00 O +ATOM 113 CB SER L 9 21.243 6.910 40.874 1.00 0.00 C +ATOM 114 OG SER L 9 21.572 7.983 40.007 1.00 0.00 O +ATOM 115 H SER L 9 20.090 5.130 41.792 1.00 0.00 H +ATOM 116 HA SER L 9 19.909 7.708 42.265 1.00 0.00 H +ATOM 117 HB2 SER L 9 21.926 6.837 41.559 1.00 0.00 H +ATOM 118 HB3 SER L 9 21.257 6.081 40.370 1.00 0.00 H +ATOM 119 HG SER L 9 22.329 7.848 39.669 1.00 0.00 H +ATOM 120 N SER L 10 18.192 6.716 39.839 1.00 0.00 N +ATOM 121 CA SER L 10 17.155 7.028 38.868 1.00 0.00 C +ATOM 122 C SER L 10 16.340 5.767 38.623 1.00 0.00 C +ATOM 123 O SER L 10 16.828 4.640 38.715 1.00 0.00 O +ATOM 124 CB SER L 10 17.756 7.498 37.536 1.00 0.00 C +ATOM 125 OG SER L 10 18.568 6.499 36.930 1.00 0.00 O +ATOM 126 H SER L 10 18.363 5.875 39.888 1.00 0.00 H +ATOM 127 HA SER L 10 16.603 7.744 39.219 1.00 0.00 H +ATOM 128 HB2 SER L 10 17.040 7.743 36.929 1.00 0.00 H +ATOM 129 HB3 SER L 10 18.286 8.296 37.686 1.00 0.00 H +ATOM 130 HG SER L 10 18.645 5.846 37.452 1.00 0.00 H +ATOM 131 N LEU L 11 15.077 5.970 38.262 1.00 0.00 N +ATOM 132 CA LEU L 11 14.137 4.877 38.088 1.00 0.00 C +ATOM 133 C LEU L 11 13.085 5.193 37.037 1.00 0.00 C +ATOM 134 O LEU L 11 12.788 6.346 36.754 1.00 0.00 O +ATOM 135 CB LEU L 11 13.555 4.634 39.483 1.00 0.00 C +ATOM 136 CG LEU L 11 12.386 3.738 39.870 1.00 0.00 C +ATOM 137 CD1 LEU L 11 12.350 2.426 39.121 1.00 0.00 C +ATOM 138 CD2 LEU L 11 12.551 3.460 41.345 1.00 0.00 C +ATOM 139 H LEU L 11 14.743 6.748 38.112 1.00 0.00 H +ATOM 140 HA LEU L 11 14.562 4.074 37.748 1.00 0.00 H +ATOM 141 HB2 LEU L 11 14.301 4.320 40.017 1.00 0.00 H +ATOM 142 HB3 LEU L 11 13.319 5.514 39.815 1.00 0.00 H +ATOM 143 HG LEU L 11 11.556 4.189 39.649 1.00 0.00 H +ATOM 144 HD11 LEU L 11 11.585 1.907 39.414 1.00 0.00 H +ATOM 145 HD12 LEU L 11 12.278 2.598 38.169 1.00 0.00 H +ATOM 146 HD13 LEU L 11 13.164 1.930 39.298 1.00 0.00 H +ATOM 147 HD21 LEU L 11 11.829 2.889 41.650 1.00 0.00 H +ATOM 148 HD22 LEU L 11 13.400 3.016 41.498 1.00 0.00 H +ATOM 149 HD23 LEU L 11 12.531 4.296 41.836 1.00 0.00 H +ATOM 150 N SER L 12 12.555 4.132 36.432 1.00 0.00 N +ATOM 151 CA SER L 12 11.487 4.198 35.450 1.00 0.00 C +ATOM 152 C SER L 12 10.442 3.168 35.856 1.00 0.00 C +ATOM 153 O SER L 12 10.704 1.964 35.880 1.00 0.00 O +ATOM 154 CB SER L 12 12.019 3.868 34.067 1.00 0.00 C +ATOM 155 OG SER L 12 10.954 3.728 33.140 1.00 0.00 O +ATOM 156 H SER L 12 12.819 3.329 36.590 1.00 0.00 H +ATOM 157 HA SER L 12 11.108 5.090 35.420 1.00 0.00 H +ATOM 158 HB2 SER L 12 12.621 4.569 33.771 1.00 0.00 H +ATOM 159 HB3 SER L 12 12.534 3.047 34.101 1.00 0.00 H +ATOM 160 HG SER L 12 10.335 4.260 33.341 1.00 0.00 H +ATOM 161 N ALA L 13 9.238 3.640 36.181 1.00 0.00 N +ATOM 162 CA ALA L 13 8.183 2.759 36.652 1.00 0.00 C +ATOM 163 C ALA L 13 6.891 2.951 35.886 1.00 0.00 C +ATOM 164 O ALA L 13 6.594 4.051 35.426 1.00 0.00 O +ATOM 165 CB ALA L 13 7.906 3.025 38.122 1.00 0.00 C +ATOM 166 H ALA L 13 9.016 4.470 36.134 1.00 0.00 H +ATOM 167 HA ALA L 13 8.493 1.850 36.514 1.00 0.00 H +ATOM 168 HB1 ALA L 13 7.201 2.434 38.431 1.00 0.00 H +ATOM 169 HB2 ALA L 13 8.712 2.864 38.638 1.00 0.00 H +ATOM 170 HB3 ALA L 13 7.628 3.947 38.237 1.00 0.00 H +ATOM 171 N SER L 14 6.112 1.877 35.746 1.00 0.00 N +ATOM 172 CA SER L 14 4.830 1.915 35.062 1.00 0.00 C +ATOM 173 C SER L 14 3.812 2.883 35.633 1.00 0.00 C +ATOM 174 O SER L 14 3.900 3.337 36.776 1.00 0.00 O +ATOM 175 CB SER L 14 4.219 0.541 35.079 1.00 0.00 C +ATOM 176 OG SER L 14 5.063 -0.371 34.401 1.00 0.00 O +ATOM 177 H SER L 14 6.320 1.100 36.051 1.00 0.00 H +ATOM 178 HA SER L 14 5.034 2.229 34.167 1.00 0.00 H +ATOM 179 HB2 SER L 14 4.084 0.250 35.994 1.00 0.00 H +ATOM 180 HB3 SER L 14 3.346 0.561 34.656 1.00 0.00 H +ATOM 181 HG SER L 14 4.717 -1.136 34.415 1.00 0.00 H +ATOM 182 N LEU L 15 2.832 3.203 34.791 1.00 0.00 N +ATOM 183 CA LEU L 15 1.702 4.010 35.201 1.00 0.00 C +ATOM 184 C LEU L 15 0.810 3.085 36.033 1.00 0.00 C +ATOM 185 O LEU L 15 0.505 1.967 35.602 1.00 0.00 O +ATOM 186 CB LEU L 15 0.995 4.502 33.945 1.00 0.00 C +ATOM 187 CG LEU L 15 -0.250 5.357 34.088 1.00 0.00 C +ATOM 188 CD1 LEU L 15 0.121 6.666 34.750 1.00 0.00 C +ATOM 189 CD2 LEU L 15 -0.860 5.615 32.722 1.00 0.00 C +ATOM 190 H LEU L 15 2.809 2.956 33.968 1.00 0.00 H +ATOM 191 HA LEU L 15 1.949 4.788 35.725 1.00 0.00 H +ATOM 192 HB2 LEU L 15 1.639 5.008 33.426 1.00 0.00 H +ATOM 193 HB3 LEU L 15 0.756 3.723 33.419 1.00 0.00 H +ATOM 194 HG LEU L 15 -0.903 4.893 34.635 1.00 0.00 H +ATOM 195 HD11 LEU L 15 -0.672 7.217 34.844 1.00 0.00 H +ATOM 196 HD12 LEU L 15 0.498 6.490 35.626 1.00 0.00 H +ATOM 197 HD13 LEU L 15 0.775 7.131 34.205 1.00 0.00 H +ATOM 198 HD21 LEU L 15 -1.655 6.162 32.821 1.00 0.00 H +ATOM 199 HD22 LEU L 15 -0.217 6.078 32.162 1.00 0.00 H +ATOM 200 HD23 LEU L 15 -1.098 4.770 32.309 1.00 0.00 H +ATOM 201 N GLY L 16 0.430 3.497 37.250 1.00 0.00 N +ATOM 202 CA GLY L 16 -0.406 2.675 38.116 1.00 0.00 C +ATOM 203 C GLY L 16 0.388 1.620 38.889 1.00 0.00 C +ATOM 204 O GLY L 16 -0.189 0.759 39.563 1.00 0.00 O +ATOM 205 H GLY L 16 0.651 4.256 37.589 1.00 0.00 H +ATOM 206 HA2 GLY L 16 -0.872 3.247 38.746 1.00 0.00 H +ATOM 207 HA3 GLY L 16 -1.083 2.234 37.579 1.00 0.00 H +ATOM 208 N GLY L 17 1.726 1.711 38.811 1.00 0.00 N +ATOM 209 CA GLY L 17 2.625 0.763 39.448 1.00 0.00 C +ATOM 210 C GLY L 17 3.269 1.308 40.706 1.00 0.00 C +ATOM 211 O GLY L 17 2.898 2.357 41.224 1.00 0.00 O +ATOM 212 H GLY L 17 2.131 2.335 38.380 1.00 0.00 H +ATOM 213 HA2 GLY L 17 2.133 -0.044 39.666 1.00 0.00 H +ATOM 214 HA3 GLY L 17 3.319 0.511 38.819 1.00 0.00 H +ATOM 215 N LYS L 18 4.281 0.593 41.188 1.00 0.00 N +ATOM 216 CA LYS L 18 4.958 0.961 42.418 1.00 0.00 C +ATOM 217 C LYS L 18 6.461 1.222 42.244 1.00 0.00 C +ATOM 218 O LYS L 18 7.109 0.852 41.260 1.00 0.00 O +ATOM 219 CB LYS L 18 4.703 -0.160 43.439 1.00 0.00 C +ATOM 220 CG LYS L 18 5.002 0.181 44.904 1.00 0.00 C +ATOM 221 CD LYS L 18 4.754 -1.010 45.813 1.00 0.00 C +ATOM 222 CE LYS L 18 5.082 -0.667 47.255 1.00 0.00 C +ATOM 223 NZ LYS L 18 4.841 -1.834 48.077 1.00 0.00 N +ATOM 224 H LYS L 18 4.591 -0.115 40.811 1.00 0.00 H +ATOM 225 HA LYS L 18 4.597 1.807 42.727 1.00 0.00 H +ATOM 226 HB2 LYS L 18 3.773 -0.429 43.372 1.00 0.00 H +ATOM 227 HB3 LYS L 18 5.239 -0.929 43.189 1.00 0.00 H +ATOM 228 HG2 LYS L 18 5.925 0.468 44.989 1.00 0.00 H +ATOM 229 HG3 LYS L 18 4.446 0.925 45.184 1.00 0.00 H +ATOM 230 HD2 LYS L 18 3.827 -1.286 45.745 1.00 0.00 H +ATOM 231 HD3 LYS L 18 5.296 -1.761 45.524 1.00 0.00 H +ATOM 232 HE2 LYS L 18 6.008 -0.387 47.332 1.00 0.00 H +ATOM 233 HE3 LYS L 18 4.535 0.075 47.557 1.00 0.00 H +ATOM 234 HZ1 LYS L 18 4.645 -1.578 48.906 1.00 0.00 H +ATOM 235 HZ2 LYS L 18 4.160 -2.298 47.741 1.00 0.00 H +ATOM 236 HZ3 LYS L 18 5.570 -2.344 48.089 1.00 0.00 H +ATOM 237 N VAL L 19 6.991 1.906 43.262 1.00 0.00 N +ATOM 238 CA VAL L 19 8.376 2.337 43.354 1.00 0.00 C +ATOM 239 C VAL L 19 8.831 2.362 44.812 1.00 0.00 C +ATOM 240 O VAL L 19 8.093 2.784 45.698 1.00 0.00 O +ATOM 241 CB VAL L 19 8.495 3.751 42.655 1.00 0.00 C +ATOM 242 CG1 VAL L 19 7.333 4.643 43.028 1.00 0.00 C +ATOM 243 CG2 VAL L 19 9.713 4.515 43.136 1.00 0.00 C +ATOM 244 H VAL L 19 6.526 2.139 43.947 1.00 0.00 H +ATOM 245 HA VAL L 19 8.964 1.715 42.898 1.00 0.00 H +ATOM 246 HB VAL L 19 8.533 3.562 41.704 1.00 0.00 H +ATOM 247 HG11 VAL L 19 7.430 5.502 42.587 1.00 0.00 H +ATOM 248 HG12 VAL L 19 6.503 4.228 42.747 1.00 0.00 H +ATOM 249 HG13 VAL L 19 7.320 4.773 43.989 1.00 0.00 H +ATOM 250 HG21 VAL L 19 9.754 5.374 42.688 1.00 0.00 H +ATOM 251 HG22 VAL L 19 9.651 4.653 44.094 1.00 0.00 H +ATOM 252 HG23 VAL L 19 10.514 4.007 42.934 1.00 0.00 H +ATOM 253 N THR L 20 10.041 1.868 45.082 1.00 0.00 N +ATOM 254 CA THR L 20 10.608 1.937 46.414 1.00 0.00 C +ATOM 255 C THR L 20 12.026 2.503 46.332 1.00 0.00 C +ATOM 256 O THR L 20 12.891 2.059 45.567 1.00 0.00 O +ATOM 257 CB THR L 20 10.641 0.548 47.075 1.00 0.00 C +ATOM 258 OG1 THR L 20 9.333 -0.005 46.978 1.00 0.00 O +ATOM 259 CG2 THR L 20 11.038 0.623 48.552 1.00 0.00 C +ATOM 260 H THR L 20 10.546 1.488 44.499 1.00 0.00 H +ATOM 261 HA THR L 20 10.051 2.517 46.957 1.00 0.00 H +ATOM 262 HB THR L 20 11.302 0.001 46.622 1.00 0.00 H +ATOM 263 HG1 THR L 20 8.787 0.600 46.774 1.00 0.00 H +ATOM 264 HG21 THR L 20 11.047 -0.270 48.931 1.00 0.00 H +ATOM 265 HG22 THR L 20 11.921 1.016 48.630 1.00 0.00 H +ATOM 266 HG23 THR L 20 10.397 1.171 49.032 1.00 0.00 H +ATOM 267 N ILE L 21 12.212 3.563 47.123 1.00 0.00 N +ATOM 268 CA ILE L 21 13.481 4.256 47.260 1.00 0.00 C +ATOM 269 C ILE L 21 14.000 3.992 48.670 1.00 0.00 C +ATOM 270 O ILE L 21 13.263 4.036 49.655 1.00 0.00 O +ATOM 271 CB ILE L 21 13.275 5.784 47.018 1.00 0.00 C +ATOM 272 CG1 ILE L 21 12.789 6.052 45.593 1.00 0.00 C +ATOM 273 CG2 ILE L 21 14.596 6.513 47.246 1.00 0.00 C +ATOM 274 CD1 ILE L 21 12.207 7.459 45.356 1.00 0.00 C +ATOM 275 H ILE L 21 11.584 3.902 47.604 1.00 0.00 H +ATOM 276 HA ILE L 21 14.124 3.938 46.607 1.00 0.00 H +ATOM 277 HB ILE L 21 12.603 6.106 47.638 1.00 0.00 H +ATOM 278 HG12 ILE L 21 13.530 5.916 44.982 1.00 0.00 H +ATOM 279 HG13 ILE L 21 12.112 5.395 45.368 1.00 0.00 H +ATOM 280 HG21 ILE L 21 14.471 7.463 47.096 1.00 0.00 H +ATOM 281 HG22 ILE L 21 14.894 6.366 48.157 1.00 0.00 H +ATOM 282 HG23 ILE L 21 15.264 6.174 46.629 1.00 0.00 H +ATOM 283 HD11 ILE L 21 11.925 7.541 44.431 1.00 0.00 H +ATOM 284 HD12 ILE L 21 11.444 7.596 45.939 1.00 0.00 H +ATOM 285 HD13 ILE L 21 12.885 8.126 45.548 1.00 0.00 H +ATOM 286 N THR L 22 15.295 3.689 48.755 1.00 0.00 N +ATOM 287 CA THR L 22 15.940 3.463 50.031 1.00 0.00 C +ATOM 288 C THR L 22 16.979 4.520 50.386 1.00 0.00 C +ATOM 289 O THR L 22 17.615 5.132 49.531 1.00 0.00 O +ATOM 290 CB THR L 22 16.616 2.057 50.052 1.00 0.00 C +ATOM 291 OG1 THR L 22 17.612 2.012 49.041 1.00 0.00 O +ATOM 292 CG2 THR L 22 15.602 0.953 49.841 1.00 0.00 C +ATOM 293 H THR L 22 15.816 3.611 48.075 1.00 0.00 H +ATOM 294 HA THR L 22 15.237 3.517 50.698 1.00 0.00 H +ATOM 295 HB THR L 22 17.020 1.916 50.922 1.00 0.00 H +ATOM 296 HG1 THR L 22 17.466 2.617 48.476 1.00 0.00 H +ATOM 297 HG21 THR L 22 16.051 0.093 49.859 1.00 0.00 H +ATOM 298 HG22 THR L 22 14.937 0.985 50.546 1.00 0.00 H +ATOM 299 HG23 THR L 22 15.167 1.072 48.982 1.00 0.00 H +ATOM 300 N CYS L 23 17.073 4.785 51.690 1.00 0.00 N +ATOM 301 CA CYS L 23 18.138 5.590 52.269 1.00 0.00 C +ATOM 302 C CYS L 23 18.727 4.846 53.460 1.00 0.00 C +ATOM 303 O CYS L 23 18.033 4.202 54.248 1.00 0.00 O +ATOM 304 CB CYS L 23 17.628 6.947 52.733 1.00 0.00 C +ATOM 305 SG CYS L 23 17.740 8.101 51.349 1.00 0.00 S +ATOM 306 H CYS L 23 16.508 4.495 52.269 1.00 0.00 H +ATOM 307 HA CYS L 23 18.811 5.739 51.587 1.00 0.00 H +ATOM 308 HB2 CYS L 23 16.711 6.876 53.040 1.00 0.00 H +ATOM 309 HB3 CYS L 23 18.154 7.267 53.483 1.00 0.00 H +ATOM 310 N LYS L 24 20.053 4.919 53.528 1.00 0.00 N +ATOM 311 CA LYS L 24 20.837 4.275 54.561 1.00 0.00 C +ATOM 312 C LYS L 24 21.740 5.310 55.223 1.00 0.00 C +ATOM 313 O LYS L 24 22.719 5.805 54.657 1.00 0.00 O +ATOM 314 CB LYS L 24 21.668 3.157 53.929 1.00 0.00 C +ATOM 315 CG LYS L 24 22.816 2.564 54.762 1.00 0.00 C +ATOM 316 CD LYS L 24 22.418 1.424 55.677 1.00 0.00 C +ATOM 317 CE LYS L 24 23.041 0.149 55.140 1.00 0.00 C +ATOM 318 NZ LYS L 24 22.606 -1.004 55.905 1.00 0.00 N +ATOM 319 H LYS L 24 20.528 5.356 52.959 1.00 0.00 H +ATOM 320 HA LYS L 24 20.257 3.891 55.237 1.00 0.00 H +ATOM 321 HB2 LYS L 24 21.066 2.434 53.693 1.00 0.00 H +ATOM 322 HB3 LYS L 24 22.043 3.495 53.101 1.00 0.00 H +ATOM 323 HG2 LYS L 24 23.508 2.251 54.158 1.00 0.00 H +ATOM 324 HG3 LYS L 24 23.207 3.271 55.299 1.00 0.00 H +ATOM 325 HD2 LYS L 24 22.722 1.594 56.582 1.00 0.00 H +ATOM 326 HD3 LYS L 24 21.452 1.340 55.713 1.00 0.00 H +ATOM 327 HE2 LYS L 24 22.798 0.034 54.208 1.00 0.00 H +ATOM 328 HE3 LYS L 24 24.008 0.218 55.174 1.00 0.00 H +ATOM 329 HZ1 LYS L 24 23.306 -1.370 56.315 1.00 0.00 H +ATOM 330 HZ2 LYS L 24 22.007 -0.749 56.512 1.00 0.00 H +ATOM 331 HZ3 LYS L 24 22.238 -1.602 55.358 1.00 0.00 H +ATOM 332 N ALA L 25 21.365 5.638 56.457 1.00 0.00 N +ATOM 333 CA ALA L 25 22.138 6.535 57.295 1.00 0.00 C +ATOM 334 C ALA L 25 23.428 5.891 57.780 1.00 0.00 C +ATOM 335 O ALA L 25 23.501 4.672 57.927 1.00 0.00 O +ATOM 336 CB ALA L 25 21.336 6.934 58.515 1.00 0.00 C +ATOM 337 H ALA L 25 20.649 5.342 56.830 1.00 0.00 H +ATOM 338 HA ALA L 25 22.352 7.309 56.751 1.00 0.00 H +ATOM 339 HB1 ALA L 25 21.863 7.533 59.067 1.00 0.00 H +ATOM 340 HB2 ALA L 25 20.523 7.383 58.235 1.00 0.00 H +ATOM 341 HB3 ALA L 25 21.107 6.142 59.026 1.00 0.00 H +ATOM 342 N SER L 26 24.454 6.708 58.026 1.00 0.00 N +ATOM 343 CA SER L 26 25.727 6.220 58.542 1.00 0.00 C +ATOM 344 C SER L 26 25.714 5.848 60.035 1.00 0.00 C +ATOM 345 O SER L 26 26.526 5.041 60.491 1.00 0.00 O +ATOM 346 CB SER L 26 26.790 7.289 58.256 1.00 0.00 C +ATOM 347 OG SER L 26 26.331 8.569 58.659 1.00 0.00 O +ATOM 348 H SER L 26 24.428 7.558 57.898 1.00 0.00 H +ATOM 349 HA SER L 26 25.927 5.386 58.088 1.00 0.00 H +ATOM 350 HB2 SER L 26 27.610 7.071 58.726 1.00 0.00 H +ATOM 351 HB3 SER L 26 27.000 7.298 57.309 1.00 0.00 H +ATOM 352 HG SER L 26 26.878 8.905 59.201 1.00 0.00 H +ATOM 353 N GLN L 27 24.773 6.434 60.793 1.00 0.00 N +ATOM 354 CA GLN L 27 24.594 6.224 62.234 1.00 0.00 C +ATOM 355 C GLN L 27 23.103 6.031 62.535 1.00 0.00 C +ATOM 356 O GLN L 27 22.297 6.258 61.626 1.00 0.00 O +ATOM 357 CB GLN L 27 25.098 7.447 63.003 1.00 0.00 C +ATOM 358 CG GLN L 27 26.582 7.752 62.830 1.00 0.00 C +ATOM 359 CD GLN L 27 26.984 9.147 63.274 1.00 0.00 C +ATOM 360 OE1 GLN L 27 26.360 9.763 64.137 1.00 0.00 O +ATOM 361 NE2 GLN L 27 28.048 9.684 62.684 1.00 0.00 N +ATOM 362 H GLN L 27 24.201 6.986 60.465 1.00 0.00 H +ATOM 363 HA GLN L 27 25.095 5.439 62.506 1.00 0.00 H +ATOM 364 HB2 GLN L 27 24.588 8.222 62.721 1.00 0.00 H +ATOM 365 HB3 GLN L 27 24.917 7.316 63.947 1.00 0.00 H +ATOM 366 HG2 GLN L 27 27.097 7.102 63.333 1.00 0.00 H +ATOM 367 HG3 GLN L 27 26.819 7.640 61.896 1.00 0.00 H +ATOM 368 HE21 GLN L 27 28.475 9.242 62.082 1.00 0.00 H +ATOM 369 HE22 GLN L 27 28.309 10.473 62.904 1.00 0.00 H +ATOM 370 N ASP L 28 22.654 5.610 63.740 1.00 0.00 N +ATOM 371 CA ASP L 28 21.218 5.556 64.042 1.00 0.00 C +ATOM 372 C ASP L 28 20.762 7.012 64.041 1.00 0.00 C +ATOM 373 O ASP L 28 21.398 7.891 64.635 1.00 0.00 O +ATOM 374 CB ASP L 28 20.926 4.921 65.437 1.00 0.00 C +ATOM 375 CG ASP L 28 19.454 4.724 65.873 1.00 0.00 C +ATOM 376 OD1 ASP L 28 18.537 4.968 65.094 1.00 0.00 O +ATOM 377 OD2 ASP L 28 19.201 4.331 67.018 1.00 0.00 O +ATOM 378 H ASP L 28 23.165 5.356 64.384 1.00 0.00 H +ATOM 379 HA ASP L 28 20.754 5.005 63.393 1.00 0.00 H +ATOM 380 HB2 ASP L 28 21.358 4.053 65.461 1.00 0.00 H +ATOM 381 HB3 ASP L 28 21.360 5.472 66.107 1.00 0.00 H +ATOM 382 N ILE L 29 19.728 7.279 63.238 1.00 0.00 N +ATOM 383 CA ILE L 29 19.170 8.621 63.179 1.00 0.00 C +ATOM 384 C ILE L 29 17.795 8.681 63.838 1.00 0.00 C +ATOM 385 O ILE L 29 17.066 9.660 63.687 1.00 0.00 O +ATOM 386 CB ILE L 29 19.049 9.162 61.709 1.00 0.00 C +ATOM 387 CG1 ILE L 29 18.300 8.209 60.808 1.00 0.00 C +ATOM 388 CG2 ILE L 29 20.450 9.428 61.183 1.00 0.00 C +ATOM 389 CD1 ILE L 29 17.712 8.932 59.587 1.00 0.00 C +ATOM 390 H ILE L 29 19.344 6.703 62.728 1.00 0.00 H +ATOM 391 HA ILE L 29 19.792 9.185 63.664 1.00 0.00 H +ATOM 392 HB ILE L 29 18.533 9.983 61.716 1.00 0.00 H +ATOM 393 HG12 ILE L 29 18.898 7.505 60.512 1.00 0.00 H +ATOM 394 HG13 ILE L 29 17.586 7.783 61.308 1.00 0.00 H +ATOM 395 HG21 ILE L 29 20.396 9.763 60.274 1.00 0.00 H +ATOM 396 HG22 ILE L 29 20.887 10.087 61.745 1.00 0.00 H +ATOM 397 HG23 ILE L 29 20.962 8.604 61.193 1.00 0.00 H +ATOM 398 HD11 ILE L 29 17.239 8.294 59.030 1.00 0.00 H +ATOM 399 HD12 ILE L 29 17.097 9.621 59.884 1.00 0.00 H +ATOM 400 HD13 ILE L 29 18.429 9.338 59.075 1.00 0.00 H +ATOM 401 N LYS L 30 17.419 7.601 64.546 1.00 0.00 N +ATOM 402 CA LYS L 30 16.234 7.514 65.406 1.00 0.00 C +ATOM 403 C LYS L 30 14.896 7.954 64.825 1.00 0.00 C +ATOM 404 O LYS L 30 14.104 8.655 65.461 1.00 0.00 O +ATOM 405 CB LYS L 30 16.480 8.317 66.705 1.00 0.00 C +ATOM 406 CG LYS L 30 17.381 7.736 67.781 1.00 0.00 C +ATOM 407 CD LYS L 30 18.850 7.959 67.516 1.00 0.00 C +ATOM 408 CE LYS L 30 19.628 7.617 68.778 1.00 0.00 C +ATOM 409 NZ LYS L 30 20.791 6.818 68.449 1.00 0.00 N +ATOM 410 H LYS L 30 17.871 6.870 64.534 1.00 0.00 H +ATOM 411 HA LYS L 30 16.136 6.559 65.547 1.00 0.00 H +ATOM 412 HB2 LYS L 30 16.848 9.177 66.450 1.00 0.00 H +ATOM 413 HB3 LYS L 30 15.615 8.487 67.110 1.00 0.00 H +ATOM 414 HG2 LYS L 30 17.150 8.132 68.636 1.00 0.00 H +ATOM 415 HG3 LYS L 30 17.213 6.783 67.855 1.00 0.00 H +ATOM 416 HD2 LYS L 30 19.147 7.405 66.777 1.00 0.00 H +ATOM 417 HD3 LYS L 30 19.010 8.881 67.261 1.00 0.00 H +ATOM 418 HE2 LYS L 30 19.904 8.432 69.227 1.00 0.00 H +ATOM 419 HE3 LYS L 30 19.058 7.132 69.395 1.00 0.00 H +ATOM 420 HZ1 LYS L 30 21.300 6.721 69.173 1.00 0.00 H +ATOM 421 HZ2 LYS L 30 20.530 6.017 68.162 1.00 0.00 H +ATOM 422 HZ3 LYS L 30 21.259 7.224 67.810 1.00 0.00 H +ATOM 423 N LYS L 31 14.666 7.524 63.579 1.00 0.00 N +ATOM 424 CA LYS L 31 13.480 7.825 62.777 1.00 0.00 C +ATOM 425 C LYS L 31 13.302 9.275 62.351 1.00 0.00 C +ATOM 426 O LYS L 31 12.273 9.631 61.777 1.00 0.00 O +ATOM 427 CB LYS L 31 12.194 7.373 63.505 1.00 0.00 C +ATOM 428 CG LYS L 31 12.092 5.866 63.662 1.00 0.00 C +ATOM 429 CD LYS L 31 10.681 5.508 64.043 1.00 0.00 C +ATOM 430 CE LYS L 31 10.545 4.000 64.092 1.00 0.00 C +ATOM 431 NZ LYS L 31 9.143 3.628 64.119 1.00 0.00 N +ATOM 432 H LYS L 31 15.227 7.024 63.161 1.00 0.00 H +ATOM 433 HA LYS L 31 13.633 7.323 61.961 1.00 0.00 H +ATOM 434 HB2 LYS L 31 12.164 7.786 64.382 1.00 0.00 H +ATOM 435 HB3 LYS L 31 11.422 7.694 63.014 1.00 0.00 H +ATOM 436 HG2 LYS L 31 12.337 5.425 62.833 1.00 0.00 H +ATOM 437 HG3 LYS L 31 12.711 5.557 64.342 1.00 0.00 H +ATOM 438 HD2 LYS L 31 10.460 5.892 64.906 1.00 0.00 H +ATOM 439 HD3 LYS L 31 10.057 5.879 63.400 1.00 0.00 H +ATOM 440 HE2 LYS L 31 10.978 3.604 63.320 1.00 0.00 H +ATOM 441 HE3 LYS L 31 10.995 3.653 64.878 1.00 0.00 H +ATOM 442 HZ1 LYS L 31 9.054 2.786 63.846 1.00 0.00 H +ATOM 443 HZ2 LYS L 31 8.831 3.705 64.949 1.00 0.00 H +ATOM 444 HZ3 LYS L 31 8.683 4.165 63.579 1.00 0.00 H +ATOM 445 N TYR L 32 14.312 10.130 62.578 1.00 0.00 N +ATOM 446 CA TYR L 32 14.247 11.523 62.165 1.00 0.00 C +ATOM 447 C TYR L 32 14.707 11.699 60.715 1.00 0.00 C +ATOM 448 O TYR L 32 15.768 12.240 60.379 1.00 0.00 O +ATOM 449 CB TYR L 32 15.104 12.396 63.109 1.00 0.00 C +ATOM 450 CG TYR L 32 14.485 12.598 64.489 1.00 0.00 C +ATOM 451 CD1 TYR L 32 14.719 11.657 65.495 1.00 0.00 C +ATOM 452 CD2 TYR L 32 13.642 13.690 64.742 1.00 0.00 C +ATOM 453 CE1 TYR L 32 14.126 11.804 66.750 1.00 0.00 C +ATOM 454 CE2 TYR L 32 13.045 13.845 66.000 1.00 0.00 C +ATOM 455 CZ TYR L 32 13.284 12.890 66.995 1.00 0.00 C +ATOM 456 OH TYR L 32 12.685 13.001 68.238 1.00 0.00 O +ATOM 457 H TYR L 32 15.044 9.912 62.973 1.00 0.00 H +ATOM 458 HA TYR L 32 13.322 11.809 62.218 1.00 0.00 H +ATOM 459 HB2 TYR L 32 15.977 11.986 63.212 1.00 0.00 H +ATOM 460 HB3 TYR L 32 15.244 13.263 62.696 1.00 0.00 H +ATOM 461 HD1 TYR L 32 15.273 10.929 65.328 1.00 0.00 H +ATOM 462 HD2 TYR L 32 13.479 14.314 64.072 1.00 0.00 H +ATOM 463 HE1 TYR L 32 14.291 11.181 67.420 1.00 0.00 H +ATOM 464 HE2 TYR L 32 12.495 14.575 66.172 1.00 0.00 H +ATOM 465 HH TYR L 32 12.830 12.303 68.683 1.00 0.00 H +ATOM 466 N ILE L 33 13.829 11.200 59.842 1.00 0.00 N +ATOM 467 CA ILE L 33 14.019 11.296 58.410 1.00 0.00 C +ATOM 468 C ILE L 33 12.763 11.801 57.694 1.00 0.00 C +ATOM 469 O ILE L 33 11.622 11.552 58.083 1.00 0.00 O +ATOM 470 CB ILE L 33 14.457 9.910 57.890 1.00 0.00 C +ATOM 471 CG1 ILE L 33 15.042 10.089 56.487 1.00 0.00 C +ATOM 472 CG2 ILE L 33 13.289 8.925 57.914 1.00 0.00 C +ATOM 473 CD1 ILE L 33 15.466 8.787 55.795 1.00 0.00 C +ATOM 474 H ILE L 33 13.106 10.796 60.073 1.00 0.00 H +ATOM 475 HA ILE L 33 14.708 11.951 58.219 1.00 0.00 H +ATOM 476 HB ILE L 33 15.138 9.531 58.467 1.00 0.00 H +ATOM 477 HG12 ILE L 33 14.385 10.537 55.931 1.00 0.00 H +ATOM 478 HG13 ILE L 33 15.812 10.676 56.544 1.00 0.00 H +ATOM 479 HG21 ILE L 33 13.586 8.063 57.584 1.00 0.00 H +ATOM 480 HG22 ILE L 33 12.965 8.829 58.823 1.00 0.00 H +ATOM 481 HG23 ILE L 33 12.573 9.258 57.350 1.00 0.00 H +ATOM 482 HD11 ILE L 33 15.824 8.989 54.916 1.00 0.00 H +ATOM 483 HD12 ILE L 33 16.146 8.344 56.327 1.00 0.00 H +ATOM 484 HD13 ILE L 33 14.697 8.203 55.704 1.00 0.00 H +ATOM 485 N GLY L 34 13.032 12.558 56.631 1.00 0.00 N +ATOM 486 CA GLY L 34 12.020 13.164 55.791 1.00 0.00 C +ATOM 487 C GLY L 34 12.242 12.853 54.311 1.00 0.00 C +ATOM 488 O GLY L 34 13.341 12.504 53.875 1.00 0.00 O +ATOM 489 H GLY L 34 13.835 12.734 56.377 1.00 0.00 H +ATOM 490 HA2 GLY L 34 11.144 12.845 56.060 1.00 0.00 H +ATOM 491 HA3 GLY L 34 12.024 14.125 55.923 1.00 0.00 H +ATOM 492 N TRP L 35 11.166 12.983 53.529 1.00 0.00 N +ATOM 493 CA TRP L 35 11.168 12.698 52.105 1.00 0.00 C +ATOM 494 C TRP L 35 10.498 13.842 51.367 1.00 0.00 C +ATOM 495 O TRP L 35 9.392 14.283 51.676 1.00 0.00 O +ATOM 496 CB TRP L 35 10.425 11.398 51.824 1.00 0.00 C +ATOM 497 CG TRP L 35 11.118 10.156 52.394 1.00 0.00 C +ATOM 498 CD1 TRP L 35 10.799 9.698 53.649 1.00 0.00 C +ATOM 499 CD2 TRP L 35 12.083 9.385 51.779 1.00 0.00 C +ATOM 500 NE1 TRP L 35 11.550 8.648 53.836 1.00 0.00 N +ATOM 501 CE2 TRP L 35 12.325 8.415 52.765 1.00 0.00 C +ATOM 502 CE3 TRP L 35 12.782 9.336 50.562 1.00 0.00 C +ATOM 503 CZ2 TRP L 35 13.258 7.392 52.554 1.00 0.00 C +ATOM 504 CZ3 TRP L 35 13.713 8.310 50.349 1.00 0.00 C +ATOM 505 CH2 TRP L 35 13.952 7.347 51.338 1.00 0.00 C +ATOM 506 H TRP L 35 10.402 13.245 53.825 1.00 0.00 H +ATOM 507 HA TRP L 35 12.084 12.603 51.800 1.00 0.00 H +ATOM 508 HB2 TRP L 35 9.531 11.459 52.196 1.00 0.00 H +ATOM 509 HB3 TRP L 35 10.327 11.292 50.865 1.00 0.00 H +ATOM 510 HD1 TRP L 35 10.179 10.060 54.240 1.00 0.00 H +ATOM 511 HE1 TRP L 35 11.549 8.169 54.550 1.00 0.00 H +ATOM 512 HE3 TRP L 35 12.629 9.977 49.905 1.00 0.00 H +ATOM 513 HZ2 TRP L 35 13.414 6.753 53.211 1.00 0.00 H +ATOM 514 HZ3 TRP L 35 14.176 8.268 49.544 1.00 0.00 H +ATOM 515 HH2 TRP L 35 14.575 6.674 51.186 1.00 0.00 H +ATOM 516 N TYR L 36 11.256 14.344 50.394 1.00 0.00 N +ATOM 517 CA TYR L 36 10.893 15.469 49.549 1.00 0.00 C +ATOM 518 C TYR L 36 10.715 15.118 48.075 1.00 0.00 C +ATOM 519 O TYR L 36 11.365 14.235 47.514 1.00 0.00 O +ATOM 520 CB TYR L 36 11.957 16.560 49.629 1.00 0.00 C +ATOM 521 CG TYR L 36 11.952 17.427 50.882 1.00 0.00 C +ATOM 522 CD1 TYR L 36 12.630 17.038 52.046 1.00 0.00 C +ATOM 523 CD2 TYR L 36 11.280 18.650 50.839 1.00 0.00 C +ATOM 524 CE1 TYR L 36 12.636 17.880 53.159 1.00 0.00 C +ATOM 525 CE2 TYR L 36 11.289 19.492 51.950 1.00 0.00 C +ATOM 526 CZ TYR L 36 11.965 19.101 53.103 1.00 0.00 C +ATOM 527 OH TYR L 36 11.960 19.942 54.195 1.00 0.00 O +ATOM 528 H TYR L 36 12.030 14.021 50.203 1.00 0.00 H +ATOM 529 HA TYR L 36 10.036 15.768 49.892 1.00 0.00 H +ATOM 530 HB2 TYR L 36 12.828 16.140 49.554 1.00 0.00 H +ATOM 531 HB3 TYR L 36 11.855 17.140 48.858 1.00 0.00 H +ATOM 532 HD1 TYR L 36 13.074 16.222 52.076 1.00 0.00 H +ATOM 533 HD2 TYR L 36 10.826 18.903 50.068 1.00 0.00 H +ATOM 534 HE1 TYR L 36 13.085 17.628 53.934 1.00 0.00 H +ATOM 535 HE2 TYR L 36 10.846 20.309 51.921 1.00 0.00 H +ATOM 536 HH TYR L 36 11.232 20.359 54.224 1.00 0.00 H +ATOM 537 N GLN L 37 9.811 15.871 47.453 1.00 0.00 N +ATOM 538 CA GLN L 37 9.516 15.766 46.043 1.00 0.00 C +ATOM 539 C GLN L 37 9.981 17.061 45.383 1.00 0.00 C +ATOM 540 O GLN L 37 9.491 18.152 45.688 1.00 0.00 O +ATOM 541 CB GLN L 37 8.024 15.581 45.875 1.00 0.00 C +ATOM 542 CG GLN L 37 7.577 15.467 44.434 1.00 0.00 C +ATOM 543 CD GLN L 37 6.089 15.214 44.310 1.00 0.00 C +ATOM 544 OE1 GLN L 37 5.631 14.154 43.874 1.00 0.00 O +ATOM 545 NE2 GLN L 37 5.317 16.220 44.695 1.00 0.00 N +ATOM 546 H GLN L 37 9.344 16.470 47.857 1.00 0.00 H +ATOM 547 HA GLN L 37 9.967 15.011 45.634 1.00 0.00 H +ATOM 548 HB2 GLN L 37 7.750 14.783 46.353 1.00 0.00 H +ATOM 549 HB3 GLN L 37 7.566 16.330 46.288 1.00 0.00 H +ATOM 550 HG2 GLN L 37 7.804 16.283 43.962 1.00 0.00 H +ATOM 551 HG3 GLN L 37 8.062 14.746 44.003 1.00 0.00 H +ATOM 552 HE21 GLN L 37 5.672 16.944 44.994 1.00 0.00 H +ATOM 553 HE22 GLN L 37 4.461 16.149 44.646 1.00 0.00 H +ATOM 554 N HIS L 38 10.935 16.962 44.457 1.00 0.00 N +ATOM 555 CA HIS L 38 11.434 18.146 43.780 1.00 0.00 C +ATOM 556 C HIS L 38 11.078 18.121 42.295 1.00 0.00 C +ATOM 557 O HIS L 38 11.654 17.385 41.491 1.00 0.00 O +ATOM 558 CB HIS L 38 12.946 18.203 43.991 1.00 0.00 C +ATOM 559 CG HIS L 38 13.605 19.542 43.701 1.00 0.00 C +ATOM 560 ND1 HIS L 38 14.906 19.739 43.560 1.00 0.00 N +ATOM 561 CD2 HIS L 38 12.980 20.757 43.544 1.00 0.00 C +ATOM 562 CE1 HIS L 38 15.097 21.015 43.325 1.00 0.00 C +ATOM 563 NE2 HIS L 38 13.934 21.615 43.317 1.00 0.00 N +ATOM 564 H HIS L 38 11.301 16.223 44.211 1.00 0.00 H +ATOM 565 HA HIS L 38 11.020 18.942 44.149 1.00 0.00 H +ATOM 566 HB2 HIS L 38 13.136 17.960 44.911 1.00 0.00 H +ATOM 567 HB3 HIS L 38 13.360 17.530 43.429 1.00 0.00 H +ATOM 568 HD1 HIS L 38 15.518 19.137 43.613 1.00 0.00 H +ATOM 569 HD2 HIS L 38 12.067 20.930 43.590 1.00 0.00 H +ATOM 570 HE1 HIS L 38 15.920 21.425 43.187 1.00 0.00 H +ATOM 571 HE2 HIS L 38 13.816 22.456 43.181 1.00 0.00 H +ATOM 572 N LYS L 39 10.071 18.917 41.928 1.00 0.00 N +ATOM 573 CA LYS L 39 9.708 19.057 40.531 1.00 0.00 C +ATOM 574 C LYS L 39 10.490 20.211 39.947 1.00 0.00 C +ATOM 575 O LYS L 39 10.698 21.211 40.634 1.00 0.00 O +ATOM 576 CB LYS L 39 8.237 19.335 40.379 1.00 0.00 C +ATOM 577 CG LYS L 39 7.492 18.059 40.597 1.00 0.00 C +ATOM 578 CD LYS L 39 6.019 18.351 40.592 1.00 0.00 C +ATOM 579 CE LYS L 39 5.351 17.055 40.970 1.00 0.00 C +ATOM 580 NZ LYS L 39 3.913 17.216 41.009 1.00 0.00 N +ATOM 581 H LYS L 39 9.593 19.379 42.474 1.00 0.00 H +ATOM 582 HA LYS L 39 9.912 18.229 40.068 1.00 0.00 H +ATOM 583 HB2 LYS L 39 7.952 20.006 41.019 1.00 0.00 H +ATOM 584 HB3 LYS L 39 8.050 19.689 39.495 1.00 0.00 H +ATOM 585 HG2 LYS L 39 7.710 17.420 39.901 1.00 0.00 H +ATOM 586 HG3 LYS L 39 7.752 17.658 41.441 1.00 0.00 H +ATOM 587 HD2 LYS L 39 5.800 19.054 41.224 1.00 0.00 H +ATOM 588 HD3 LYS L 39 5.726 18.653 39.718 1.00 0.00 H +ATOM 589 HE2 LYS L 39 5.587 16.365 40.330 1.00 0.00 H +ATOM 590 HE3 LYS L 39 5.672 16.760 41.837 1.00 0.00 H +ATOM 591 HZ1 LYS L 39 3.525 16.521 40.610 1.00 0.00 H +ATOM 592 HZ2 LYS L 39 3.642 17.260 41.856 1.00 0.00 H +ATOM 593 HZ3 LYS L 39 3.686 17.965 40.586 1.00 0.00 H +ATOM 594 N PRO L 40 10.985 20.090 38.710 1.00 0.00 N +ATOM 595 CA PRO L 40 11.689 21.149 37.988 1.00 0.00 C +ATOM 596 C PRO L 40 11.093 22.554 38.029 1.00 0.00 C +ATOM 597 O PRO L 40 9.914 22.782 37.739 1.00 0.00 O +ATOM 598 CB PRO L 40 11.818 20.599 36.570 1.00 0.00 C +ATOM 599 CG PRO L 40 11.247 19.198 36.588 1.00 0.00 C +ATOM 600 CD PRO L 40 11.248 18.814 38.059 1.00 0.00 C +ATOM 601 HA PRO L 40 12.536 21.326 38.427 1.00 0.00 H +ATOM 602 HB2 PRO L 40 11.337 21.158 35.940 1.00 0.00 H +ATOM 603 HB3 PRO L 40 12.746 20.588 36.289 1.00 0.00 H +ATOM 604 HG2 PRO L 40 10.351 19.176 36.216 1.00 0.00 H +ATOM 605 HG3 PRO L 40 11.788 18.588 36.062 1.00 0.00 H +ATOM 606 HD2 PRO L 40 10.565 18.156 38.262 1.00 0.00 H +ATOM 607 HD3 PRO L 40 12.098 18.435 38.334 1.00 0.00 H +ATOM 608 N GLY L 41 11.952 23.481 38.475 1.00 0.00 N +ATOM 609 CA GLY L 41 11.596 24.880 38.629 1.00 0.00 C +ATOM 610 C GLY L 41 10.450 25.112 39.618 1.00 0.00 C +ATOM 611 O GLY L 41 9.678 26.062 39.454 1.00 0.00 O +ATOM 612 H GLY L 41 12.764 23.304 38.696 1.00 0.00 H +ATOM 613 HA2 GLY L 41 12.376 25.374 38.927 1.00 0.00 H +ATOM 614 HA3 GLY L 41 11.345 25.240 37.764 1.00 0.00 H +ATOM 615 N LYS L 42 10.304 24.250 40.636 1.00 0.00 N +ATOM 616 CA LYS L 42 9.246 24.393 41.619 1.00 0.00 C +ATOM 617 C LYS L 42 9.722 24.105 43.038 1.00 0.00 C +ATOM 618 O LYS L 42 10.914 24.088 43.331 1.00 0.00 O +ATOM 619 CB LYS L 42 8.094 23.448 41.281 1.00 0.00 C +ATOM 620 CG LYS L 42 7.144 23.761 40.145 1.00 0.00 C +ATOM 621 CD LYS L 42 6.021 22.782 40.391 1.00 0.00 C +ATOM 622 CE LYS L 42 5.290 22.458 39.115 1.00 0.00 C +ATOM 623 NZ LYS L 42 4.265 21.466 39.385 1.00 0.00 N +ATOM 624 H LYS L 42 10.818 23.573 40.766 1.00 0.00 H +ATOM 625 HA LYS L 42 8.953 25.317 41.586 1.00 0.00 H +ATOM 626 HB2 LYS L 42 8.483 22.579 41.096 1.00 0.00 H +ATOM 627 HB3 LYS L 42 7.558 23.354 42.084 1.00 0.00 H +ATOM 628 HG2 LYS L 42 6.836 24.680 40.173 1.00 0.00 H +ATOM 629 HG3 LYS L 42 7.559 23.627 39.278 1.00 0.00 H +ATOM 630 HD2 LYS L 42 6.378 21.967 40.778 1.00 0.00 H +ATOM 631 HD3 LYS L 42 5.400 23.154 41.037 1.00 0.00 H +ATOM 632 HE2 LYS L 42 4.888 23.261 38.748 1.00 0.00 H +ATOM 633 HE3 LYS L 42 5.912 22.122 38.450 1.00 0.00 H +ATOM 634 HZ1 LYS L 42 3.689 21.442 38.707 1.00 0.00 H +ATOM 635 HZ2 LYS L 42 4.643 20.666 39.481 1.00 0.00 H +ATOM 636 HZ3 LYS L 42 3.833 21.681 40.133 1.00 0.00 H +ATOM 637 N GLN L 43 8.742 23.836 43.901 1.00 0.00 N +ATOM 638 CA GLN L 43 8.863 23.506 45.311 1.00 0.00 C +ATOM 639 C GLN L 43 9.606 22.175 45.455 1.00 0.00 C +ATOM 640 O GLN L 43 9.238 21.182 44.816 1.00 0.00 O +ATOM 641 CB GLN L 43 7.399 23.453 45.897 1.00 0.00 C +ATOM 642 CG GLN L 43 6.425 22.412 45.256 1.00 0.00 C +ATOM 643 CD GLN L 43 4.965 22.808 45.002 1.00 0.00 C +ATOM 644 OE1 GLN L 43 4.525 23.923 45.275 1.00 0.00 O +ATOM 645 NE2 GLN L 43 4.161 21.909 44.425 1.00 0.00 N +ATOM 646 H GLN L 43 7.920 23.844 43.649 1.00 0.00 H +ATOM 647 HA GLN L 43 9.376 24.165 45.804 1.00 0.00 H +ATOM 648 HB2 GLN L 43 7.459 23.267 46.847 1.00 0.00 H +ATOM 649 HB3 GLN L 43 7.004 24.334 45.805 1.00 0.00 H +ATOM 650 HG2 GLN L 43 6.806 22.141 44.406 1.00 0.00 H +ATOM 651 HG3 GLN L 43 6.419 21.628 45.827 1.00 0.00 H +ATOM 652 HE21 GLN L 43 4.460 21.127 44.231 1.00 0.00 H +ATOM 653 HE22 GLN L 43 3.344 22.113 44.248 1.00 0.00 H +ATOM 654 N PRO L 44 10.686 22.095 46.250 1.00 0.00 N +ATOM 655 CA PRO L 44 10.947 20.916 47.065 1.00 0.00 C +ATOM 656 C PRO L 44 9.788 20.935 48.041 1.00 0.00 C +ATOM 657 O PRO L 44 9.539 21.889 48.776 1.00 0.00 O +ATOM 658 CB PRO L 44 12.288 21.157 47.685 1.00 0.00 C +ATOM 659 CG PRO L 44 12.916 22.198 46.785 1.00 0.00 C +ATOM 660 CD PRO L 44 11.723 23.104 46.442 1.00 0.00 C +ATOM 661 HA PRO L 44 10.989 20.052 46.626 1.00 0.00 H +ATOM 662 HB2 PRO L 44 12.207 21.477 48.597 1.00 0.00 H +ATOM 663 HB3 PRO L 44 12.818 20.345 47.715 1.00 0.00 H +ATOM 664 HG2 PRO L 44 13.622 22.686 47.236 1.00 0.00 H +ATOM 665 HG3 PRO L 44 13.308 21.801 45.992 1.00 0.00 H +ATOM 666 HD2 PRO L 44 11.510 23.723 47.157 1.00 0.00 H +ATOM 667 HD3 PRO L 44 11.877 23.634 45.644 1.00 0.00 H +ATOM 668 N ARG L 45 9.040 19.854 47.929 1.00 0.00 N +ATOM 669 CA ARG L 45 7.799 19.699 48.645 1.00 0.00 C +ATOM 670 C ARG L 45 7.891 18.537 49.611 1.00 0.00 C +ATOM 671 O ARG L 45 8.120 17.406 49.184 1.00 0.00 O +ATOM 672 CB ARG L 45 6.716 19.474 47.616 1.00 0.00 C +ATOM 673 CG ARG L 45 5.345 19.314 48.194 1.00 0.00 C +ATOM 674 CD ARG L 45 4.438 19.035 47.043 1.00 0.00 C +ATOM 675 NE ARG L 45 3.108 18.749 47.532 1.00 0.00 N +ATOM 676 CZ ARG L 45 2.309 17.869 46.924 1.00 0.00 C +ATOM 677 NH1 ARG L 45 2.668 17.186 45.828 1.00 0.00 N +ATOM 678 NH2 ARG L 45 1.110 17.671 47.451 1.00 0.00 N +ATOM 679 H ARG L 45 9.243 19.184 47.429 1.00 0.00 H +ATOM 680 HA ARG L 45 7.599 20.488 49.172 1.00 0.00 H +ATOM 681 HB2 ARG L 45 6.710 20.222 46.998 1.00 0.00 H +ATOM 682 HB3 ARG L 45 6.933 18.682 47.100 1.00 0.00 H +ATOM 683 HG2 ARG L 45 5.323 18.588 48.837 1.00 0.00 H +ATOM 684 HG3 ARG L 45 5.071 20.117 48.664 1.00 0.00 H +ATOM 685 HD2 ARG L 45 4.415 19.798 46.445 1.00 0.00 H +ATOM 686 HD3 ARG L 45 4.773 18.283 46.530 1.00 0.00 H +ATOM 687 HE ARG L 45 2.824 19.157 48.234 1.00 0.00 H +ATOM 688 HH11 ARG L 45 3.447 17.305 45.483 1.00 0.00 H +ATOM 689 HH12 ARG L 45 2.120 16.629 45.470 1.00 0.00 H +ATOM 690 HH21 ARG L 45 0.874 18.102 48.157 1.00 0.00 H +ATOM 691 HH22 ARG L 45 0.567 17.112 47.087 1.00 0.00 H +ATOM 692 N LEU L 46 7.702 18.790 50.909 1.00 0.00 N +ATOM 693 CA LEU L 46 7.749 17.710 51.882 1.00 0.00 C +ATOM 694 C LEU L 46 6.476 16.886 51.821 1.00 0.00 C +ATOM 695 O LEU L 46 5.339 17.358 51.732 1.00 0.00 O +ATOM 696 CB LEU L 46 7.959 18.293 53.279 1.00 0.00 C +ATOM 697 CG LEU L 46 7.969 17.402 54.512 1.00 0.00 C +ATOM 698 CD1 LEU L 46 9.093 16.392 54.492 1.00 0.00 C +ATOM 699 CD2 LEU L 46 8.131 18.318 55.711 1.00 0.00 C +ATOM 700 H LEU L 46 7.548 19.570 51.238 1.00 0.00 H +ATOM 701 HA LEU L 46 8.492 17.122 51.675 1.00 0.00 H +ATOM 702 HB2 LEU L 46 8.806 18.765 53.264 1.00 0.00 H +ATOM 703 HB3 LEU L 46 7.266 18.958 53.416 1.00 0.00 H +ATOM 704 HG LEU L 46 7.144 16.893 54.545 1.00 0.00 H +ATOM 705 HD11 LEU L 46 9.056 15.851 55.296 1.00 0.00 H +ATOM 706 HD12 LEU L 46 9.001 15.821 53.713 1.00 0.00 H +ATOM 707 HD13 LEU L 46 9.944 16.856 54.454 1.00 0.00 H +ATOM 708 HD21 LEU L 46 8.143 17.789 56.524 1.00 0.00 H +ATOM 709 HD22 LEU L 46 8.964 18.809 55.633 1.00 0.00 H +ATOM 710 HD23 LEU L 46 7.390 18.943 55.743 1.00 0.00 H +ATOM 711 N LEU L 47 6.779 15.600 51.792 1.00 0.00 N +ATOM 712 CA LEU L 47 5.780 14.565 51.677 1.00 0.00 C +ATOM 713 C LEU L 47 5.617 13.771 52.950 1.00 0.00 C +ATOM 714 O LEU L 47 4.505 13.476 53.374 1.00 0.00 O +ATOM 715 CB LEU L 47 6.155 13.587 50.582 1.00 0.00 C +ATOM 716 CG LEU L 47 6.416 14.136 49.200 1.00 0.00 C +ATOM 717 CD1 LEU L 47 6.963 13.008 48.363 1.00 0.00 C +ATOM 718 CD2 LEU L 47 5.161 14.769 48.630 1.00 0.00 C +ATOM 719 H LEU L 47 7.585 15.303 51.840 1.00 0.00 H +ATOM 720 HA LEU L 47 4.947 15.020 51.476 1.00 0.00 H +ATOM 721 HB2 LEU L 47 6.951 13.112 50.868 1.00 0.00 H +ATOM 722 HB3 LEU L 47 5.443 12.932 50.512 1.00 0.00 H +ATOM 723 HG LEU L 47 7.072 14.851 49.216 1.00 0.00 H +ATOM 724 HD11 LEU L 47 7.142 13.328 47.465 1.00 0.00 H +ATOM 725 HD12 LEU L 47 7.786 12.680 48.759 1.00 0.00 H +ATOM 726 HD13 LEU L 47 6.314 12.288 48.325 1.00 0.00 H +ATOM 727 HD21 LEU L 47 5.347 15.116 47.743 1.00 0.00 H +ATOM 728 HD22 LEU L 47 4.458 14.102 48.575 1.00 0.00 H +ATOM 729 HD23 LEU L 47 4.874 15.494 49.206 1.00 0.00 H +ATOM 730 N ILE L 48 6.757 13.332 53.490 1.00 0.00 N +ATOM 731 CA ILE L 48 6.793 12.493 54.671 1.00 0.00 C +ATOM 732 C ILE L 48 7.843 12.962 55.673 1.00 0.00 C +ATOM 733 O ILE L 48 8.981 13.222 55.302 1.00 0.00 O +ATOM 734 CB ILE L 48 7.078 11.036 54.223 1.00 0.00 C +ATOM 735 CG1 ILE L 48 5.915 10.505 53.411 1.00 0.00 C +ATOM 736 CG2 ILE L 48 7.264 10.141 55.432 1.00 0.00 C +ATOM 737 CD1 ILE L 48 6.203 9.155 52.770 1.00 0.00 C +ATOM 738 H ILE L 48 7.534 13.519 53.172 1.00 0.00 H +ATOM 739 HA ILE L 48 5.936 12.547 55.123 1.00 0.00 H +ATOM 740 HB ILE L 48 7.886 11.037 53.686 1.00 0.00 H +ATOM 741 HG12 ILE L 48 5.137 10.425 53.984 1.00 0.00 H +ATOM 742 HG13 ILE L 48 5.692 11.146 52.717 1.00 0.00 H +ATOM 743 HG21 ILE L 48 7.441 9.234 55.139 1.00 0.00 H +ATOM 744 HG22 ILE L 48 8.012 10.462 55.960 1.00 0.00 H +ATOM 745 HG23 ILE L 48 6.458 10.154 55.972 1.00 0.00 H +ATOM 746 HD11 ILE L 48 5.428 8.864 52.265 1.00 0.00 H +ATOM 747 HD12 ILE L 48 6.965 9.235 52.175 1.00 0.00 H +ATOM 748 HD13 ILE L 48 6.400 8.504 53.461 1.00 0.00 H +ATOM 749 N HIS L 49 7.464 13.119 56.946 1.00 0.00 N +ATOM 750 CA HIS L 49 8.423 13.387 58.004 1.00 0.00 C +ATOM 751 C HIS L 49 8.279 12.359 59.129 1.00 0.00 C +ATOM 752 O HIS L 49 7.236 11.723 59.271 1.00 0.00 O +ATOM 753 CB HIS L 49 8.193 14.809 58.501 1.00 0.00 C +ATOM 754 CG HIS L 49 7.023 14.921 59.448 1.00 0.00 C +ATOM 755 ND1 HIS L 49 5.714 14.895 59.226 1.00 0.00 N +ATOM 756 CD2 HIS L 49 7.231 15.016 60.794 1.00 0.00 C +ATOM 757 CE1 HIS L 49 5.131 14.960 60.388 1.00 0.00 C +ATOM 758 NE2 HIS L 49 6.056 15.027 61.318 1.00 0.00 N +ATOM 759 H HIS L 49 6.647 13.072 57.212 1.00 0.00 H +ATOM 760 HA HIS L 49 9.330 13.310 57.670 1.00 0.00 H +ATOM 761 HB2 HIS L 49 8.995 15.124 58.947 1.00 0.00 H +ATOM 762 HB3 HIS L 49 8.044 15.392 57.740 1.00 0.00 H +ATOM 763 HD1 HIS L 49 5.325 14.845 58.460 1.00 0.00 H +ATOM 764 HD2 HIS L 49 8.047 15.063 61.237 1.00 0.00 H +ATOM 765 HE1 HIS L 49 4.213 14.959 60.535 1.00 0.00 H +ATOM 766 HE2 HIS L 49 5.898 15.072 62.162 1.00 0.00 H +ATOM 767 N TYR L 50 9.318 12.255 59.965 1.00 0.00 N +ATOM 768 CA TYR L 50 9.470 11.280 61.052 1.00 0.00 C +ATOM 769 C TYR L 50 9.158 9.857 60.595 1.00 0.00 C +ATOM 770 O TYR L 50 8.327 9.128 61.151 1.00 0.00 O +ATOM 771 CB TYR L 50 8.574 11.605 62.280 1.00 0.00 C +ATOM 772 CG TYR L 50 9.031 10.813 63.509 1.00 0.00 C +ATOM 773 CD1 TYR L 50 10.293 11.085 64.047 1.00 0.00 C +ATOM 774 CD2 TYR L 50 8.231 9.808 64.075 1.00 0.00 C +ATOM 775 CE1 TYR L 50 10.765 10.363 65.141 1.00 0.00 C +ATOM 776 CE2 TYR L 50 8.700 9.075 65.170 1.00 0.00 C +ATOM 777 CZ TYR L 50 9.967 9.361 65.692 1.00 0.00 C +ATOM 778 OH TYR L 50 10.469 8.632 66.752 1.00 0.00 O +ATOM 779 H TYR L 50 9.994 12.784 59.909 1.00 0.00 H +ATOM 780 HA TYR L 50 10.402 11.342 61.315 1.00 0.00 H +ATOM 781 HB2 TYR L 50 8.610 12.555 62.470 1.00 0.00 H +ATOM 782 HB3 TYR L 50 7.650 11.392 62.077 1.00 0.00 H +ATOM 783 HD1 TYR L 50 10.821 11.753 63.672 1.00 0.00 H +ATOM 784 HD2 TYR L 50 7.389 9.630 63.722 1.00 0.00 H +ATOM 785 HE1 TYR L 50 11.603 10.547 65.500 1.00 0.00 H +ATOM 786 HE2 TYR L 50 8.176 8.405 65.547 1.00 0.00 H +ATOM 787 HH TYR L 50 11.147 9.019 67.062 1.00 0.00 H +ATOM 788 N THR L 51 9.879 9.519 59.518 1.00 0.00 N +ATOM 789 CA THR L 51 9.793 8.249 58.813 1.00 0.00 C +ATOM 790 C THR L 51 8.465 7.963 58.120 1.00 0.00 C +ATOM 791 O THR L 51 8.465 7.793 56.906 1.00 0.00 O +ATOM 792 CB THR L 51 10.134 7.077 59.803 1.00 0.00 C +ATOM 793 OG1 THR L 51 11.500 7.254 60.148 1.00 0.00 O +ATOM 794 CG2 THR L 51 9.955 5.688 59.234 1.00 0.00 C +ATOM 795 H THR L 51 10.455 10.053 59.169 1.00 0.00 H +ATOM 796 HA THR L 51 10.441 8.315 58.094 1.00 0.00 H +ATOM 797 HB THR L 51 9.519 7.125 60.552 1.00 0.00 H +ATOM 798 HG1 THR L 51 11.570 7.882 60.702 1.00 0.00 H +ATOM 799 HG21 THR L 51 10.186 5.030 59.908 1.00 0.00 H +ATOM 800 HG22 THR L 51 9.031 5.565 58.965 1.00 0.00 H +ATOM 801 HG23 THR L 51 10.533 5.577 58.463 1.00 0.00 H +ATOM 802 N SER L 52 7.332 7.928 58.826 1.00 0.00 N +ATOM 803 CA SER L 52 6.050 7.476 58.306 1.00 0.00 C +ATOM 804 C SER L 52 4.946 8.502 58.257 1.00 0.00 C +ATOM 805 O SER L 52 3.908 8.271 57.629 1.00 0.00 O +ATOM 806 CB SER L 52 5.530 6.320 59.145 1.00 0.00 C +ATOM 807 OG SER L 52 6.516 5.317 59.304 1.00 0.00 O +ATOM 808 H SER L 52 7.293 8.176 59.648 1.00 0.00 H +ATOM 809 HA SER L 52 6.252 7.235 57.389 1.00 0.00 H +ATOM 810 HB2 SER L 52 5.255 6.647 60.016 1.00 0.00 H +ATOM 811 HB3 SER L 52 4.743 5.940 58.724 1.00 0.00 H +ATOM 812 HG SER L 52 6.784 5.065 58.549 1.00 0.00 H +ATOM 813 N THR L 53 5.131 9.624 58.952 1.00 0.00 N +ATOM 814 CA THR L 53 4.049 10.576 59.014 1.00 0.00 C +ATOM 815 C THR L 53 4.034 11.401 57.761 1.00 0.00 C +ATOM 816 O THR L 53 4.936 12.134 57.376 1.00 0.00 O +ATOM 817 CB THR L 53 4.167 11.500 60.221 1.00 0.00 C +ATOM 818 OG1 THR L 53 4.460 10.649 61.325 1.00 0.00 O +ATOM 819 CG2 THR L 53 2.893 12.296 60.475 1.00 0.00 C +ATOM 820 H THR L 53 5.848 9.839 59.376 1.00 0.00 H +ATOM 821 HA THR L 53 3.223 10.075 59.101 1.00 0.00 H +ATOM 822 HB THR L 53 4.858 12.165 60.074 1.00 0.00 H +ATOM 823 HG1 THR L 53 4.403 11.087 62.040 1.00 0.00 H +ATOM 824 HG21 THR L 53 3.017 12.867 61.250 1.00 0.00 H +ATOM 825 HG22 THR L 53 2.693 12.843 59.699 1.00 0.00 H +ATOM 826 HG23 THR L 53 2.157 11.686 60.638 1.00 0.00 H +ATOM 827 N LEU L 54 2.888 11.175 57.150 1.00 0.00 N +ATOM 828 CA LEU L 54 2.562 11.775 55.884 1.00 0.00 C +ATOM 829 C LEU L 54 2.173 13.210 56.143 1.00 0.00 C +ATOM 830 O LEU L 54 1.471 13.502 57.112 1.00 0.00 O +ATOM 831 CB LEU L 54 1.414 11.016 55.313 1.00 0.00 C +ATOM 832 CG LEU L 54 1.284 10.914 53.842 1.00 0.00 C +ATOM 833 CD1 LEU L 54 2.256 9.893 53.282 1.00 0.00 C +ATOM 834 CD2 LEU L 54 -0.117 10.462 53.557 1.00 0.00 C +ATOM 835 H LEU L 54 2.273 10.663 57.465 1.00 0.00 H +ATOM 836 HA LEU L 54 3.307 11.752 55.263 1.00 0.00 H +ATOM 837 HB2 LEU L 54 1.454 10.114 55.667 1.00 0.00 H +ATOM 838 HB3 LEU L 54 0.599 11.418 55.652 1.00 0.00 H +ATOM 839 HG LEU L 54 1.479 11.771 53.431 1.00 0.00 H +ATOM 840 HD11 LEU L 54 2.154 9.843 52.319 1.00 0.00 H +ATOM 841 HD12 LEU L 54 3.164 10.158 53.497 1.00 0.00 H +ATOM 842 HD13 LEU L 54 2.073 9.024 53.672 1.00 0.00 H +ATOM 843 HD21 LEU L 54 -0.243 10.383 52.598 1.00 0.00 H +ATOM 844 HD22 LEU L 54 -0.271 9.600 53.975 1.00 0.00 H +ATOM 845 HD23 LEU L 54 -0.745 11.110 53.913 1.00 0.00 H +ATOM 846 N LEU L 55 2.597 14.114 55.274 1.00 0.00 N +ATOM 847 CA LEU L 55 2.210 15.493 55.451 1.00 0.00 C +ATOM 848 C LEU L 55 0.795 15.673 54.875 1.00 0.00 C +ATOM 849 O LEU L 55 0.325 14.772 54.172 1.00 0.00 O +ATOM 850 CB LEU L 55 3.266 16.374 54.771 1.00 0.00 C +ATOM 851 CG LEU L 55 3.923 17.218 55.873 1.00 0.00 C +ATOM 852 CD1 LEU L 55 5.082 16.445 56.435 1.00 0.00 C +ATOM 853 CD2 LEU L 55 4.355 18.567 55.350 1.00 0.00 C +ATOM 854 H LEU L 55 3.097 13.952 54.593 1.00 0.00 H +ATOM 855 HA LEU L 55 2.174 15.755 56.384 1.00 0.00 H +ATOM 856 HB2 LEU L 55 3.927 15.829 54.316 1.00 0.00 H +ATOM 857 HB3 LEU L 55 2.858 16.943 54.100 1.00 0.00 H +ATOM 858 HG LEU L 55 3.280 17.392 56.578 1.00 0.00 H +ATOM 859 HD11 LEU L 55 5.509 16.965 57.134 1.00 0.00 H +ATOM 860 HD12 LEU L 55 4.763 15.607 56.805 1.00 0.00 H +ATOM 861 HD13 LEU L 55 5.723 16.264 55.730 1.00 0.00 H +ATOM 862 HD21 LEU L 55 4.765 19.076 56.067 1.00 0.00 H +ATOM 863 HD22 LEU L 55 4.996 18.446 54.632 1.00 0.00 H +ATOM 864 HD23 LEU L 55 3.582 19.047 55.015 1.00 0.00 H +ATOM 865 N PRO L 56 0.017 16.725 55.156 1.00 0.00 N +ATOM 866 CA PRO L 56 -1.428 16.796 54.913 1.00 0.00 C +ATOM 867 C PRO L 56 -1.811 16.847 53.438 1.00 0.00 C +ATOM 868 O PRO L 56 -1.143 17.522 52.649 1.00 0.00 O +ATOM 869 CB PRO L 56 -1.866 18.022 55.672 1.00 0.00 C +ATOM 870 CG PRO L 56 -0.699 18.397 56.565 1.00 0.00 C +ATOM 871 CD PRO L 56 0.478 17.990 55.723 1.00 0.00 C +ATOM 872 HA PRO L 56 -1.875 15.990 55.214 1.00 0.00 H +ATOM 873 HB2 PRO L 56 -2.086 18.746 55.065 1.00 0.00 H +ATOM 874 HB3 PRO L 56 -2.661 17.840 56.197 1.00 0.00 H +ATOM 875 HG2 PRO L 56 -0.688 19.345 56.771 1.00 0.00 H +ATOM 876 HG3 PRO L 56 -0.722 17.923 57.411 1.00 0.00 H +ATOM 877 HD2 PRO L 56 0.678 18.645 55.036 1.00 0.00 H +ATOM 878 HD3 PRO L 56 1.283 17.879 56.252 1.00 0.00 H +ATOM 879 N GLY L 57 -2.864 16.119 53.047 1.00 0.00 N +ATOM 880 CA GLY L 57 -3.318 16.098 51.663 1.00 0.00 C +ATOM 881 C GLY L 57 -2.579 15.114 50.763 1.00 0.00 C +ATOM 882 O GLY L 57 -3.082 14.758 49.694 1.00 0.00 O +ATOM 883 H GLY L 57 -3.329 15.628 53.578 1.00 0.00 H +ATOM 884 HA2 GLY L 57 -4.264 15.882 51.649 1.00 0.00 H +ATOM 885 HA3 GLY L 57 -3.225 16.989 51.292 1.00 0.00 H +ATOM 886 N ILE L 58 -1.393 14.667 51.208 1.00 0.00 N +ATOM 887 CA ILE L 58 -0.557 13.720 50.486 1.00 0.00 C +ATOM 888 C ILE L 58 -1.310 12.395 50.513 1.00 0.00 C +ATOM 889 O ILE L 58 -1.738 11.964 51.584 1.00 0.00 O +ATOM 890 CB ILE L 58 0.834 13.656 51.201 1.00 0.00 C +ATOM 891 CG1 ILE L 58 1.463 15.043 51.150 1.00 0.00 C +ATOM 892 CG2 ILE L 58 1.786 12.670 50.539 1.00 0.00 C +ATOM 893 CD1 ILE L 58 1.682 15.594 49.723 1.00 0.00 C +ATOM 894 H ILE L 58 -1.053 14.918 51.957 1.00 0.00 H +ATOM 895 HA ILE L 58 -0.386 13.966 49.564 1.00 0.00 H +ATOM 896 HB ILE L 58 0.687 13.357 52.112 1.00 0.00 H +ATOM 897 HG12 ILE L 58 0.898 15.661 51.640 1.00 0.00 H +ATOM 898 HG13 ILE L 58 2.317 15.016 51.609 1.00 0.00 H +ATOM 899 HG21 ILE L 58 2.631 12.666 51.016 1.00 0.00 H +ATOM 900 HG22 ILE L 58 1.398 11.781 50.561 1.00 0.00 H +ATOM 901 HG23 ILE L 58 1.936 12.934 49.618 1.00 0.00 H +ATOM 902 HD11 ILE L 58 2.084 16.475 49.774 1.00 0.00 H +ATOM 903 HD12 ILE L 58 2.271 14.999 49.233 1.00 0.00 H +ATOM 904 HD13 ILE L 58 0.829 15.654 49.265 1.00 0.00 H +ATOM 905 N PRO L 59 -1.588 11.776 49.352 1.00 0.00 N +ATOM 906 CA PRO L 59 -2.299 10.506 49.239 1.00 0.00 C +ATOM 907 C PRO L 59 -1.751 9.317 50.017 1.00 0.00 C +ATOM 908 O PRO L 59 -0.561 9.183 50.295 1.00 0.00 O +ATOM 909 CB PRO L 59 -2.337 10.250 47.751 1.00 0.00 C +ATOM 910 CG PRO L 59 -2.432 11.640 47.174 1.00 0.00 C +ATOM 911 CD PRO L 59 -1.424 12.388 48.032 1.00 0.00 C +ATOM 912 HA PRO L 59 -3.169 10.591 49.659 1.00 0.00 H +ATOM 913 HB2 PRO L 59 -1.541 9.787 47.445 1.00 0.00 H +ATOM 914 HB3 PRO L 59 -3.098 9.703 47.499 1.00 0.00 H +ATOM 915 HG2 PRO L 59 -2.199 11.662 46.233 1.00 0.00 H +ATOM 916 HG3 PRO L 59 -3.326 12.009 47.254 1.00 0.00 H +ATOM 917 HD2 PRO L 59 -0.520 12.281 47.698 1.00 0.00 H +ATOM 918 HD3 PRO L 59 -1.608 13.340 48.053 1.00 0.00 H +ATOM 919 N SER L 60 -2.703 8.456 50.363 1.00 0.00 N +ATOM 920 CA SER L 60 -2.466 7.211 51.070 1.00 0.00 C +ATOM 921 C SER L 60 -1.392 6.342 50.414 1.00 0.00 C +ATOM 922 O SER L 60 -0.586 5.709 51.094 1.00 0.00 O +ATOM 923 CB SER L 60 -3.820 6.508 51.138 1.00 0.00 C +ATOM 924 OG SER L 60 -3.815 5.284 51.849 1.00 0.00 O +ATOM 925 H SER L 60 -3.534 8.589 50.184 1.00 0.00 H +ATOM 926 HA SER L 60 -2.112 7.385 51.956 1.00 0.00 H +ATOM 927 HB2 SER L 60 -4.461 7.106 51.553 1.00 0.00 H +ATOM 928 HB3 SER L 60 -4.130 6.342 50.234 1.00 0.00 H +ATOM 929 HG SER L 60 -3.022 5.052 52.002 1.00 0.00 H +ATOM 930 N ARG L 61 -1.353 6.367 49.072 1.00 0.00 N +ATOM 931 CA ARG L 61 -0.370 5.645 48.261 1.00 0.00 C +ATOM 932 C ARG L 61 1.103 6.029 48.450 1.00 0.00 C +ATOM 933 O ARG L 61 1.986 5.337 47.949 1.00 0.00 O +ATOM 934 CB ARG L 61 -0.771 5.802 46.788 1.00 0.00 C +ATOM 935 CG ARG L 61 -0.784 7.224 46.279 1.00 0.00 C +ATOM 936 CD ARG L 61 -1.437 7.267 44.927 1.00 0.00 C +ATOM 937 NE ARG L 61 -1.374 8.611 44.380 1.00 0.00 N +ATOM 938 CZ ARG L 61 -0.334 9.027 43.653 1.00 0.00 C +ATOM 939 NH1 ARG L 61 0.702 8.231 43.396 1.00 0.00 N +ATOM 940 NH2 ARG L 61 -0.358 10.256 43.148 1.00 0.00 N +ATOM 941 H ARG L 61 -1.914 6.817 48.601 1.00 0.00 H +ATOM 942 HA ARG L 61 -0.400 4.726 48.569 1.00 0.00 H +ATOM 943 HB2 ARG L 61 -0.159 5.283 46.243 1.00 0.00 H +ATOM 944 HB3 ARG L 61 -1.654 5.420 46.665 1.00 0.00 H +ATOM 945 HG2 ARG L 61 -1.264 7.795 46.899 1.00 0.00 H +ATOM 946 HG3 ARG L 61 0.122 7.566 46.222 1.00 0.00 H +ATOM 947 HD2 ARG L 61 -0.995 6.646 44.327 1.00 0.00 H +ATOM 948 HD3 ARG L 61 -2.362 6.983 44.998 1.00 0.00 H +ATOM 949 HE ARG L 61 -2.024 9.154 44.528 1.00 0.00 H +ATOM 950 HH11 ARG L 61 0.712 7.427 43.701 1.00 0.00 H +ATOM 951 HH12 ARG L 61 1.361 8.521 42.925 1.00 0.00 H +ATOM 952 HH21 ARG L 61 -1.035 10.767 43.292 1.00 0.00 H +ATOM 953 HH22 ARG L 61 0.303 10.540 42.677 1.00 0.00 H +ATOM 954 N PHE L 62 1.407 7.137 49.138 1.00 0.00 N +ATOM 955 CA PHE L 62 2.775 7.459 49.512 1.00 0.00 C +ATOM 956 C PHE L 62 2.966 6.925 50.928 1.00 0.00 C +ATOM 957 O PHE L 62 2.135 7.161 51.804 1.00 0.00 O +ATOM 958 CB PHE L 62 3.008 8.957 49.521 1.00 0.00 C +ATOM 959 CG PHE L 62 2.850 9.651 48.172 1.00 0.00 C +ATOM 960 CD1 PHE L 62 1.574 9.971 47.699 1.00 0.00 C +ATOM 961 CD2 PHE L 62 3.983 9.995 47.421 1.00 0.00 C +ATOM 962 CE1 PHE L 62 1.435 10.634 46.479 1.00 0.00 C +ATOM 963 CE2 PHE L 62 3.834 10.663 46.202 1.00 0.00 C +ATOM 964 CZ PHE L 62 2.560 10.981 45.733 1.00 0.00 C +ATOM 965 H PHE L 62 0.825 7.715 49.396 1.00 0.00 H +ATOM 966 HA PHE L 62 3.396 7.068 48.877 1.00 0.00 H +ATOM 967 HB2 PHE L 62 2.390 9.361 50.150 1.00 0.00 H +ATOM 968 HB3 PHE L 62 3.903 9.128 49.853 1.00 0.00 H +ATOM 969 HD1 PHE L 62 0.821 9.743 48.195 1.00 0.00 H +ATOM 970 HD2 PHE L 62 4.832 9.779 47.733 1.00 0.00 H +ATOM 971 HE1 PHE L 62 0.587 10.846 46.162 1.00 0.00 H +ATOM 972 HE2 PHE L 62 4.584 10.895 45.704 1.00 0.00 H +ATOM 973 HZ PHE L 62 2.461 11.425 44.922 1.00 0.00 H +ATOM 974 N ARG L 63 4.048 6.191 51.178 1.00 0.00 N +ATOM 975 CA ARG L 63 4.308 5.573 52.467 1.00 0.00 C +ATOM 976 C ARG L 63 5.784 5.725 52.812 1.00 0.00 C +ATOM 977 O ARG L 63 6.599 6.013 51.935 1.00 0.00 O +ATOM 978 CB ARG L 63 3.973 4.076 52.426 1.00 0.00 C +ATOM 979 H ARG L 63 4.659 6.038 50.592 1.00 0.00 H +ATOM 980 HA ARG L 63 3.754 6.009 53.133 1.00 0.00 H +ATOM 981 N GLY L 64 6.139 5.607 54.095 1.00 0.00 N +ATOM 982 CA GLY L 64 7.528 5.644 54.537 1.00 0.00 C +ATOM 983 C GLY L 64 7.732 4.599 55.628 1.00 0.00 C +ATOM 984 O GLY L 64 6.806 4.358 56.401 1.00 0.00 O +ATOM 985 H GLY L 64 5.573 5.503 54.734 1.00 0.00 H +ATOM 986 HA2 GLY L 64 8.122 5.468 53.790 1.00 0.00 H +ATOM 987 HA3 GLY L 64 7.749 6.527 54.873 1.00 0.00 H +ATOM 988 N SER L 65 8.901 3.945 55.698 1.00 0.00 N +ATOM 989 CA SER L 65 9.225 2.936 56.708 1.00 0.00 C +ATOM 990 C SER L 65 10.664 3.048 57.199 1.00 0.00 C +ATOM 991 O SER L 65 11.479 3.778 56.634 1.00 0.00 O +ATOM 992 CB SER L 65 9.079 1.519 56.184 1.00 0.00 C +ATOM 993 OG SER L 65 7.745 1.165 55.902 1.00 0.00 O +ATOM 994 H SER L 65 9.542 4.083 55.142 1.00 0.00 H +ATOM 995 HA SER L 65 8.595 3.108 57.425 1.00 0.00 H +ATOM 996 HB2 SER L 65 9.610 1.422 55.378 1.00 0.00 H +ATOM 997 HB3 SER L 65 9.440 0.900 56.838 1.00 0.00 H +ATOM 998 HG SER L 65 7.280 1.861 55.829 1.00 0.00 H +ATOM 999 N GLY L 66 10.986 2.334 58.281 1.00 0.00 N +ATOM 1000 CA GLY L 66 12.346 2.320 58.802 1.00 0.00 C +ATOM 1001 C GLY L 66 12.505 2.666 60.281 1.00 0.00 C +ATOM 1002 O GLY L 66 11.607 3.124 60.987 1.00 0.00 O +ATOM 1003 H GLY L 66 10.428 1.853 58.725 1.00 0.00 H +ATOM 1004 HA2 GLY L 66 12.720 1.438 58.653 1.00 0.00 H +ATOM 1005 HA3 GLY L 66 12.877 2.945 58.284 1.00 0.00 H +ATOM 1006 N SER L 67 13.742 2.427 60.706 1.00 0.00 N +ATOM 1007 CA SER L 67 14.227 2.671 62.059 1.00 0.00 C +ATOM 1008 C SER L 67 15.737 2.492 62.021 1.00 0.00 C +ATOM 1009 O SER L 67 16.261 2.000 61.019 1.00 0.00 O +ATOM 1010 CB SER L 67 13.640 1.669 63.045 1.00 0.00 C +ATOM 1011 OG SER L 67 13.881 0.332 62.630 1.00 0.00 O +ATOM 1012 H SER L 67 14.348 2.103 60.189 1.00 0.00 H +ATOM 1013 HA SER L 67 13.968 3.560 62.347 1.00 0.00 H +ATOM 1014 HB2 SER L 67 14.027 1.812 63.923 1.00 0.00 H +ATOM 1015 HB3 SER L 67 12.685 1.816 63.129 1.00 0.00 H +ATOM 1016 HG SER L 67 14.452 0.328 62.014 1.00 0.00 H +ATOM 1017 N GLY L 68 16.472 2.867 63.072 1.00 0.00 N +ATOM 1018 CA GLY L 68 17.910 2.644 63.085 1.00 0.00 C +ATOM 1019 C GLY L 68 18.593 3.476 62.012 1.00 0.00 C +ATOM 1020 O GLY L 68 18.550 4.708 62.003 1.00 0.00 O +ATOM 1021 H GLY L 68 16.157 3.247 63.776 1.00 0.00 H +ATOM 1022 HA2 GLY L 68 18.270 2.873 63.956 1.00 0.00 H +ATOM 1023 HA3 GLY L 68 18.097 1.703 62.939 1.00 0.00 H +ATOM 1024 N ARG L 69 19.198 2.740 61.085 1.00 0.00 N +ATOM 1025 CA ARG L 69 19.880 3.332 59.944 1.00 0.00 C +ATOM 1026 C ARG L 69 19.156 3.082 58.616 1.00 0.00 C +ATOM 1027 O ARG L 69 19.443 3.762 57.634 1.00 0.00 O +ATOM 1028 CB ARG L 69 21.293 2.761 59.846 1.00 0.00 C +ATOM 1029 CG ARG L 69 22.178 2.945 61.077 1.00 0.00 C +ATOM 1030 CD ARG L 69 23.500 2.199 60.947 1.00 0.00 C +ATOM 1031 NE ARG L 69 24.217 2.659 59.772 1.00 0.00 N +ATOM 1032 CZ ARG L 69 25.305 2.068 59.268 1.00 0.00 C +ATOM 1033 NH1 ARG L 69 25.850 0.981 59.811 1.00 0.00 N +ATOM 1034 NH2 ARG L 69 25.843 2.573 58.161 1.00 0.00 N +ATOM 1035 H ARG L 69 19.224 1.881 61.102 1.00 0.00 H +ATOM 1036 HA ARG L 69 19.896 4.290 60.093 1.00 0.00 H +ATOM 1037 HB2 ARG L 69 21.226 1.812 59.657 1.00 0.00 H +ATOM 1038 HB3 ARG L 69 21.736 3.171 59.087 1.00 0.00 H +ATOM 1039 HG2 ARG L 69 22.353 3.890 61.210 1.00 0.00 H +ATOM 1040 HG3 ARG L 69 21.706 2.630 61.864 1.00 0.00 H +ATOM 1041 HD2 ARG L 69 24.040 2.341 61.740 1.00 0.00 H +ATOM 1042 HD3 ARG L 69 23.337 1.245 60.882 1.00 0.00 H +ATOM 1043 HE ARG L 69 23.921 3.361 59.372 1.00 0.00 H +ATOM 1044 HH11 ARG L 69 25.501 0.631 60.515 1.00 0.00 H +ATOM 1045 HH12 ARG L 69 26.551 0.629 59.458 1.00 0.00 H +ATOM 1046 HH21 ARG L 69 25.491 3.263 57.788 1.00 0.00 H +ATOM 1047 HH22 ARG L 69 26.543 2.209 57.819 1.00 0.00 H +ATOM 1048 N ASP L 70 18.183 2.155 58.557 1.00 0.00 N +ATOM 1049 CA ASP L 70 17.566 1.738 57.301 1.00 0.00 C +ATOM 1050 C ASP L 70 16.135 2.173 57.045 1.00 0.00 C +ATOM 1051 O ASP L 70 15.192 1.796 57.742 1.00 0.00 O +ATOM 1052 CB ASP L 70 17.663 0.220 57.215 1.00 0.00 C +ATOM 1053 CG ASP L 70 19.113 -0.229 57.176 1.00 0.00 C +ATOM 1054 OD1 ASP L 70 19.666 -0.336 56.090 1.00 0.00 O +ATOM 1055 OD2 ASP L 70 19.693 -0.466 58.231 1.00 0.00 O +ATOM 1056 H ASP L 70 17.868 1.755 59.250 1.00 0.00 H +ATOM 1057 HA ASP L 70 18.064 2.200 56.609 1.00 0.00 H +ATOM 1058 HB2 ASP L 70 17.217 -0.180 57.978 1.00 0.00 H +ATOM 1059 HB3 ASP L 70 17.202 -0.093 56.421 1.00 0.00 H +ATOM 1060 N TYR L 71 16.008 2.985 55.987 1.00 0.00 N +ATOM 1061 CA TYR L 71 14.746 3.616 55.616 1.00 0.00 C +ATOM 1062 C TYR L 71 14.299 3.411 54.174 1.00 0.00 C +ATOM 1063 O TYR L 71 15.099 3.262 53.253 1.00 0.00 O +ATOM 1064 CB TYR L 71 14.845 5.116 55.908 1.00 0.00 C +ATOM 1065 CG TYR L 71 15.146 5.368 57.376 1.00 0.00 C +ATOM 1066 CD1 TYR L 71 14.103 5.477 58.298 1.00 0.00 C +ATOM 1067 CD2 TYR L 71 16.472 5.430 57.807 1.00 0.00 C +ATOM 1068 CE1 TYR L 71 14.384 5.641 59.658 1.00 0.00 C +ATOM 1069 CE2 TYR L 71 16.754 5.585 59.160 1.00 0.00 C +ATOM 1070 CZ TYR L 71 15.711 5.693 60.080 1.00 0.00 C +ATOM 1071 OH TYR L 71 16.010 5.852 61.420 1.00 0.00 O +ATOM 1072 H TYR L 71 16.661 3.183 55.464 1.00 0.00 H +ATOM 1073 HA TYR L 71 14.067 3.176 56.151 1.00 0.00 H +ATOM 1074 HB2 TYR L 71 15.541 5.510 55.360 1.00 0.00 H +ATOM 1075 HB3 TYR L 71 14.013 5.551 55.666 1.00 0.00 H +ATOM 1076 HD1 TYR L 71 13.220 5.440 58.007 1.00 0.00 H +ATOM 1077 HD2 TYR L 71 17.166 5.368 57.191 1.00 0.00 H +ATOM 1078 HE1 TYR L 71 13.692 5.715 60.275 1.00 0.00 H +ATOM 1079 HE2 TYR L 71 17.637 5.617 59.451 1.00 0.00 H +ATOM 1080 HH TYR L 71 15.769 5.168 61.844 1.00 0.00 H +ATOM 1081 N SER L 72 12.974 3.377 54.013 1.00 0.00 N +ATOM 1082 CA SER L 72 12.342 3.201 52.728 1.00 0.00 C +ATOM 1083 C SER L 72 11.174 4.160 52.568 1.00 0.00 C +ATOM 1084 O SER L 72 10.637 4.736 53.510 1.00 0.00 O +ATOM 1085 CB SER L 72 11.849 1.755 52.557 1.00 0.00 C +ATOM 1086 OG SER L 72 10.828 1.327 53.460 1.00 0.00 O +ATOM 1087 H SER L 72 12.418 3.458 54.664 1.00 0.00 H +ATOM 1088 HA SER L 72 13.003 3.391 52.044 1.00 0.00 H +ATOM 1089 HB2 SER L 72 11.518 1.650 51.651 1.00 0.00 H +ATOM 1090 HB3 SER L 72 12.609 1.160 52.652 1.00 0.00 H +ATOM 1091 HG SER L 72 10.151 1.816 53.370 1.00 0.00 H +ATOM 1092 N PHE L 73 10.835 4.369 51.302 1.00 0.00 N +ATOM 1093 CA PHE L 73 9.736 5.214 50.878 1.00 0.00 C +ATOM 1094 C PHE L 73 9.149 4.545 49.649 1.00 0.00 C +ATOM 1095 O PHE L 73 9.851 3.999 48.801 1.00 0.00 O +ATOM 1096 CB PHE L 73 10.288 6.574 50.554 1.00 0.00 C +ATOM 1097 CG PHE L 73 9.470 7.520 49.691 1.00 0.00 C +ATOM 1098 CD1 PHE L 73 8.291 8.097 50.163 1.00 0.00 C +ATOM 1099 CD2 PHE L 73 9.948 7.835 48.417 1.00 0.00 C +ATOM 1100 CE1 PHE L 73 7.595 8.996 49.353 1.00 0.00 C +ATOM 1101 CE2 PHE L 73 9.243 8.734 47.618 1.00 0.00 C +ATOM 1102 CZ PHE L 73 8.069 9.315 48.086 1.00 0.00 C +ATOM 1103 H PHE L 73 11.256 4.008 50.645 1.00 0.00 H +ATOM 1104 HA PHE L 73 9.052 5.324 51.557 1.00 0.00 H +ATOM 1105 HB2 PHE L 73 10.465 7.025 51.394 1.00 0.00 H +ATOM 1106 HB3 PHE L 73 11.144 6.445 50.116 1.00 0.00 H +ATOM 1107 HD1 PHE L 73 7.971 7.885 51.010 1.00 0.00 H +ATOM 1108 HD2 PHE L 73 10.733 7.447 48.103 1.00 0.00 H +ATOM 1109 HE1 PHE L 73 6.809 9.384 49.663 1.00 0.00 H +ATOM 1110 HE2 PHE L 73 9.559 8.946 46.769 1.00 0.00 H +ATOM 1111 HZ PHE L 73 7.602 9.916 47.552 1.00 0.00 H +ATOM 1112 N SER L 74 7.829 4.599 49.581 1.00 0.00 N +ATOM 1113 CA SER L 74 7.109 3.982 48.502 1.00 0.00 C +ATOM 1114 C SER L 74 6.001 4.878 48.012 1.00 0.00 C +ATOM 1115 O SER L 74 5.503 5.779 48.689 1.00 0.00 O +ATOM 1116 CB SER L 74 6.504 2.658 48.944 1.00 0.00 C +ATOM 1117 OG SER L 74 7.528 1.698 49.138 1.00 0.00 O +ATOM 1118 H SER L 74 7.333 4.995 50.161 1.00 0.00 H +ATOM 1119 HA SER L 74 7.742 3.828 47.784 1.00 0.00 H +ATOM 1120 HB2 SER L 74 6.005 2.780 49.767 1.00 0.00 H +ATOM 1121 HB3 SER L 74 5.876 2.342 48.276 1.00 0.00 H +ATOM 1122 HG SER L 74 8.278 2.063 49.037 1.00 0.00 H +ATOM 1123 N ILE L 75 5.728 4.637 46.729 1.00 0.00 N +ATOM 1124 CA ILE L 75 4.621 5.267 46.031 1.00 0.00 C +ATOM 1125 C ILE L 75 4.064 4.139 45.177 1.00 0.00 C +ATOM 1126 O ILE L 75 4.783 3.467 44.443 1.00 0.00 O +ATOM 1127 CB ILE L 75 5.055 6.434 45.091 1.00 0.00 C +ATOM 1128 CG1 ILE L 75 6.040 7.392 45.774 1.00 0.00 C +ATOM 1129 CG2 ILE L 75 3.789 7.200 44.689 1.00 0.00 C +ATOM 1130 CD1 ILE L 75 6.683 8.384 44.808 1.00 0.00 C +ATOM 1131 H ILE L 75 6.187 4.098 46.240 1.00 0.00 H +ATOM 1132 HA ILE L 75 3.999 5.662 46.662 1.00 0.00 H +ATOM 1133 HB ILE L 75 5.510 6.064 44.318 1.00 0.00 H +ATOM 1134 HG12 ILE L 75 5.575 7.882 46.470 1.00 0.00 H +ATOM 1135 HG13 ILE L 75 6.736 6.875 46.208 1.00 0.00 H +ATOM 1136 HG21 ILE L 75 4.028 7.935 44.102 1.00 0.00 H +ATOM 1137 HG22 ILE L 75 3.182 6.602 44.227 1.00 0.00 H +ATOM 1138 HG23 ILE L 75 3.356 7.549 45.484 1.00 0.00 H +ATOM 1139 HD11 ILE L 75 7.293 8.961 45.294 1.00 0.00 H +ATOM 1140 HD12 ILE L 75 7.172 7.900 44.125 1.00 0.00 H +ATOM 1141 HD13 ILE L 75 5.993 8.923 44.390 1.00 0.00 H +ATOM 1142 N SER L 76 2.777 3.877 45.336 1.00 0.00 N +ATOM 1143 CA SER L 76 2.087 2.889 44.531 1.00 0.00 C +ATOM 1144 C SER L 76 1.017 3.644 43.753 1.00 0.00 C +ATOM 1145 O SER L 76 0.673 4.771 44.117 1.00 0.00 O +ATOM 1146 CB SER L 76 1.460 1.807 45.433 1.00 0.00 C +ATOM 1147 OG SER L 76 0.284 2.197 46.125 1.00 0.00 O +ATOM 1148 H SER L 76 2.278 4.269 45.916 1.00 0.00 H +ATOM 1149 HA SER L 76 2.694 2.433 43.927 1.00 0.00 H +ATOM 1150 HB2 SER L 76 1.254 1.032 44.887 1.00 0.00 H +ATOM 1151 HB3 SER L 76 2.122 1.527 46.084 1.00 0.00 H +ATOM 1152 HG SER L 76 0.097 2.993 45.933 1.00 0.00 H +ATOM 1153 N ASN L 77 0.492 3.048 42.675 1.00 0.00 N +ATOM 1154 CA ASN L 77 -0.500 3.687 41.816 1.00 0.00 C +ATOM 1155 C ASN L 77 -0.038 5.039 41.288 1.00 0.00 C +ATOM 1156 O ASN L 77 -0.621 6.101 41.545 1.00 0.00 O +ATOM 1157 CB ASN L 77 -1.839 3.846 42.569 1.00 0.00 C +ATOM 1158 CG ASN L 77 -2.530 2.519 42.823 1.00 0.00 C +ATOM 1159 OD1 ASN L 77 -2.706 1.704 41.918 1.00 0.00 O +ATOM 1160 ND2 ASN L 77 -2.944 2.262 44.058 1.00 0.00 N +ATOM 1161 H ASN L 77 0.707 2.254 42.424 1.00 0.00 H +ATOM 1162 HA ASN L 77 -0.622 3.106 41.049 1.00 0.00 H +ATOM 1163 HB2 ASN L 77 -1.678 4.290 43.416 1.00 0.00 H +ATOM 1164 HB3 ASN L 77 -2.428 4.420 42.055 1.00 0.00 H +ATOM 1165 HD21 ASN L 77 -3.340 1.519 44.233 1.00 0.00 H +ATOM 1166 HD22 ASN L 77 -2.816 2.839 44.683 1.00 0.00 H +ATOM 1167 N LEU L 78 1.084 4.950 40.566 1.00 0.00 N +ATOM 1168 CA LEU L 78 1.696 6.098 39.916 1.00 0.00 C +ATOM 1169 C LEU L 78 0.809 6.807 38.905 1.00 0.00 C +ATOM 1170 O LEU L 78 0.111 6.222 38.071 1.00 0.00 O +ATOM 1171 CB LEU L 78 2.977 5.705 39.188 1.00 0.00 C +ATOM 1172 CG LEU L 78 4.361 5.740 39.837 1.00 0.00 C +ATOM 1173 CD1 LEU L 78 4.326 6.380 41.217 1.00 0.00 C +ATOM 1174 CD2 LEU L 78 4.876 4.326 39.898 1.00 0.00 C +ATOM 1175 H LEU L 78 1.510 4.213 40.443 1.00 0.00 H +ATOM 1176 HA LEU L 78 1.869 6.710 40.649 1.00 0.00 H +ATOM 1177 HB2 LEU L 78 2.845 4.797 38.875 1.00 0.00 H +ATOM 1178 HB3 LEU L 78 3.029 6.271 38.402 1.00 0.00 H +ATOM 1179 HG LEU L 78 4.957 6.290 39.305 1.00 0.00 H +ATOM 1180 HD11 LEU L 78 5.219 6.384 41.595 1.00 0.00 H +ATOM 1181 HD12 LEU L 78 4.003 7.292 41.143 1.00 0.00 H +ATOM 1182 HD13 LEU L 78 3.733 5.873 41.794 1.00 0.00 H +ATOM 1183 HD21 LEU L 78 5.756 4.319 40.307 1.00 0.00 H +ATOM 1184 HD22 LEU L 78 4.270 3.783 40.426 1.00 0.00 H +ATOM 1185 HD23 LEU L 78 4.934 3.964 39.000 1.00 0.00 H +ATOM 1186 N GLU L 79 0.885 8.123 39.066 1.00 0.00 N +ATOM 1187 CA GLU L 79 0.151 9.085 38.266 1.00 0.00 C +ATOM 1188 C GLU L 79 1.227 9.917 37.560 1.00 0.00 C +ATOM 1189 O GLU L 79 2.309 10.077 38.123 1.00 0.00 O +ATOM 1190 CB GLU L 79 -0.723 9.972 39.185 1.00 0.00 C +ATOM 1191 CG GLU L 79 -1.903 9.291 39.896 1.00 0.00 C +ATOM 1192 CD GLU L 79 -2.766 10.154 40.833 1.00 0.00 C +ATOM 1193 OE1 GLU L 79 -3.145 11.274 40.475 1.00 0.00 O +ATOM 1194 OE2 GLU L 79 -3.087 9.692 41.930 1.00 0.00 O +ATOM 1195 H GLU L 79 1.382 8.489 39.664 1.00 0.00 H +ATOM 1196 HA GLU L 79 -0.447 8.664 37.629 1.00 0.00 H +ATOM 1197 HB2 GLU L 79 -0.148 10.363 39.862 1.00 0.00 H +ATOM 1198 HB3 GLU L 79 -1.073 10.704 38.653 1.00 0.00 H +ATOM 1199 HG2 GLU L 79 -2.484 8.915 39.217 1.00 0.00 H +ATOM 1200 HG3 GLU L 79 -1.552 8.548 40.412 1.00 0.00 H +ATOM 1201 N PRO L 80 1.047 10.463 36.344 1.00 0.00 N +ATOM 1202 CA PRO L 80 2.008 11.344 35.665 1.00 0.00 C +ATOM 1203 C PRO L 80 2.540 12.495 36.507 1.00 0.00 C +ATOM 1204 O PRO L 80 3.722 12.808 36.436 1.00 0.00 O +ATOM 1205 CB PRO L 80 1.263 11.814 34.446 1.00 0.00 C +ATOM 1206 CG PRO L 80 0.415 10.602 34.104 1.00 0.00 C +ATOM 1207 CD PRO L 80 -0.105 10.205 35.482 1.00 0.00 C +ATOM 1208 HA PRO L 80 2.825 10.865 35.456 1.00 0.00 H +ATOM 1209 HB2 PRO L 80 0.720 12.596 34.632 1.00 0.00 H +ATOM 1210 HB3 PRO L 80 1.864 12.052 33.723 1.00 0.00 H +ATOM 1211 HG2 PRO L 80 -0.304 10.820 33.490 1.00 0.00 H +ATOM 1212 HG3 PRO L 80 0.936 9.895 33.692 1.00 0.00 H +ATOM 1213 HD2 PRO L 80 -0.876 10.733 35.743 1.00 0.00 H +ATOM 1214 HD3 PRO L 80 -0.376 9.274 35.511 1.00 0.00 H +ATOM 1215 N GLU L 81 1.662 13.101 37.324 1.00 0.00 N +ATOM 1216 CA GLU L 81 2.001 14.188 38.246 1.00 0.00 C +ATOM 1217 C GLU L 81 3.167 13.897 39.201 1.00 0.00 C +ATOM 1218 O GLU L 81 3.825 14.826 39.653 1.00 0.00 O +ATOM 1219 CB GLU L 81 0.754 14.563 39.074 1.00 0.00 C +ATOM 1220 CG GLU L 81 0.186 13.458 39.990 1.00 0.00 C +ATOM 1221 CD GLU L 81 -1.048 13.779 40.825 1.00 0.00 C +ATOM 1222 OE1 GLU L 81 -1.875 14.592 40.417 1.00 0.00 O +ATOM 1223 OE2 GLU L 81 -1.199 13.180 41.888 1.00 0.00 O +ATOM 1224 H GLU L 81 0.831 12.881 37.354 1.00 0.00 H +ATOM 1225 HA GLU L 81 2.299 14.920 37.683 1.00 0.00 H +ATOM 1226 HB2 GLU L 81 0.973 15.332 39.624 1.00 0.00 H +ATOM 1227 HB3 GLU L 81 0.054 14.841 38.462 1.00 0.00 H +ATOM 1228 HG2 GLU L 81 -0.023 12.691 39.434 1.00 0.00 H +ATOM 1229 HG3 GLU L 81 0.892 13.184 40.597 1.00 0.00 H +ATOM 1230 N ASP L 82 3.460 12.616 39.485 1.00 0.00 N +ATOM 1231 CA ASP L 82 4.541 12.189 40.367 1.00 0.00 C +ATOM 1232 C ASP L 82 5.932 12.147 39.716 1.00 0.00 C +ATOM 1233 O ASP L 82 6.871 11.558 40.260 1.00 0.00 O +ATOM 1234 CB ASP L 82 4.232 10.795 40.929 1.00 0.00 C +ATOM 1235 CG ASP L 82 2.833 10.504 41.451 1.00 0.00 C +ATOM 1236 OD1 ASP L 82 2.103 11.405 41.850 1.00 0.00 O +ATOM 1237 OD2 ASP L 82 2.469 9.340 41.449 1.00 0.00 O +ATOM 1238 H ASP L 82 3.016 11.958 39.155 1.00 0.00 H +ATOM 1239 HA ASP L 82 4.580 12.864 41.062 1.00 0.00 H +ATOM 1240 HB2 ASP L 82 4.425 10.149 40.232 1.00 0.00 H +ATOM 1241 HB3 ASP L 82 4.856 10.626 41.653 1.00 0.00 H +ATOM 1242 N ILE L 83 6.089 12.711 38.512 1.00 0.00 N +ATOM 1243 CA ILE L 83 7.391 12.848 37.866 1.00 0.00 C +ATOM 1244 C ILE L 83 8.124 13.982 38.598 1.00 0.00 C +ATOM 1245 O ILE L 83 7.704 15.144 38.600 1.00 0.00 O +ATOM 1246 CB ILE L 83 7.139 13.145 36.348 1.00 0.00 C +ATOM 1247 CG1 ILE L 83 6.692 11.852 35.668 1.00 0.00 C +ATOM 1248 CG2 ILE L 83 8.380 13.680 35.662 1.00 0.00 C +ATOM 1249 CD1 ILE L 83 5.961 12.102 34.338 1.00 0.00 C +ATOM 1250 H ILE L 83 5.436 13.025 38.049 1.00 0.00 H +ATOM 1251 HA ILE L 83 7.941 12.051 37.913 1.00 0.00 H +ATOM 1252 HB ILE L 83 6.453 13.827 36.277 1.00 0.00 H +ATOM 1253 HG12 ILE L 83 7.467 11.292 35.506 1.00 0.00 H +ATOM 1254 HG13 ILE L 83 6.107 11.362 36.267 1.00 0.00 H +ATOM 1255 HG21 ILE L 83 8.185 13.851 34.727 1.00 0.00 H +ATOM 1256 HG22 ILE L 83 8.657 14.505 36.090 1.00 0.00 H +ATOM 1257 HG23 ILE L 83 9.094 13.027 35.729 1.00 0.00 H +ATOM 1258 HD11 ILE L 83 5.699 11.253 33.948 1.00 0.00 H +ATOM 1259 HD12 ILE L 83 5.171 12.641 34.499 1.00 0.00 H +ATOM 1260 HD13 ILE L 83 6.552 12.570 33.727 1.00 0.00 H +ATOM 1261 N ALA L 84 9.231 13.589 39.247 1.00 0.00 N +ATOM 1262 CA ALA L 84 10.047 14.470 40.082 1.00 0.00 C +ATOM 1263 C ALA L 84 11.359 13.806 40.512 1.00 0.00 C +ATOM 1264 O ALA L 84 11.556 12.618 40.252 1.00 0.00 O +ATOM 1265 CB ALA L 84 9.294 14.833 41.359 1.00 0.00 C +ATOM 1266 H ALA L 84 9.530 12.784 39.209 1.00 0.00 H +ATOM 1267 HA ALA L 84 10.239 15.255 39.545 1.00 0.00 H +ATOM 1268 HB1 ALA L 84 9.844 15.417 41.904 1.00 0.00 H +ATOM 1269 HB2 ALA L 84 8.469 15.288 41.130 1.00 0.00 H +ATOM 1270 HB3 ALA L 84 9.090 14.025 41.855 1.00 0.00 H +ATOM 1271 N THR L 85 12.313 14.524 41.127 1.00 0.00 N +ATOM 1272 CA THR L 85 13.477 13.873 41.723 1.00 0.00 C +ATOM 1273 C THR L 85 13.156 13.881 43.207 1.00 0.00 C +ATOM 1274 O THR L 85 12.779 14.901 43.775 1.00 0.00 O +ATOM 1275 CB THR L 85 14.804 14.632 41.519 1.00 0.00 C +ATOM 1276 OG1 THR L 85 14.978 14.847 40.125 1.00 0.00 O +ATOM 1277 CG2 THR L 85 15.997 13.836 42.040 1.00 0.00 C +ATOM 1278 H THR L 85 12.300 15.380 41.206 1.00 0.00 H +ATOM 1279 HA THR L 85 13.614 13.002 41.319 1.00 0.00 H +ATOM 1280 HB THR L 85 14.762 15.467 42.010 1.00 0.00 H +ATOM 1281 HG1 THR L 85 15.739 15.175 39.985 1.00 0.00 H +ATOM 1282 HG21 THR L 85 16.812 14.342 41.896 1.00 0.00 H +ATOM 1283 HG22 THR L 85 15.885 13.668 42.989 1.00 0.00 H +ATOM 1284 HG23 THR L 85 16.054 12.991 41.567 1.00 0.00 H +ATOM 1285 N TYR L 86 13.311 12.728 43.848 1.00 0.00 N +ATOM 1286 CA TYR L 86 12.974 12.556 45.249 1.00 0.00 C +ATOM 1287 C TYR L 86 14.182 12.453 46.151 1.00 0.00 C +ATOM 1288 O TYR L 86 15.169 11.799 45.832 1.00 0.00 O +ATOM 1289 CB TYR L 86 12.117 11.299 45.424 1.00 0.00 C +ATOM 1290 CG TYR L 86 10.751 11.387 44.758 1.00 0.00 C +ATOM 1291 CD1 TYR L 86 10.602 11.096 43.395 1.00 0.00 C +ATOM 1292 CD2 TYR L 86 9.647 11.763 45.524 1.00 0.00 C +ATOM 1293 CE1 TYR L 86 9.344 11.181 42.798 1.00 0.00 C +ATOM 1294 CE2 TYR L 86 8.389 11.850 44.931 1.00 0.00 C +ATOM 1295 CZ TYR L 86 8.247 11.558 43.573 1.00 0.00 C +ATOM 1296 OH TYR L 86 6.998 11.643 43.001 1.00 0.00 O +ATOM 1297 H TYR L 86 13.619 12.017 43.474 1.00 0.00 H +ATOM 1298 HA TYR L 86 12.486 13.352 45.512 1.00 0.00 H +ATOM 1299 HB2 TYR L 86 12.596 10.538 45.060 1.00 0.00 H +ATOM 1300 HB3 TYR L 86 11.995 11.131 46.371 1.00 0.00 H +ATOM 1301 HD1 TYR L 86 11.341 10.846 42.889 1.00 0.00 H +ATOM 1302 HD2 TYR L 86 9.750 11.955 46.428 1.00 0.00 H +ATOM 1303 HE1 TYR L 86 9.238 10.989 41.894 1.00 0.00 H +ATOM 1304 HE2 TYR L 86 7.649 12.101 45.436 1.00 0.00 H +ATOM 1305 HH TYR L 86 6.484 12.068 43.512 1.00 0.00 H +ATOM 1306 N TYR L 87 14.103 13.115 47.301 1.00 0.00 N +ATOM 1307 CA TYR L 87 15.202 13.100 48.251 1.00 0.00 C +ATOM 1308 C TYR L 87 14.812 12.669 49.654 1.00 0.00 C +ATOM 1309 O TYR L 87 13.699 12.916 50.108 1.00 0.00 O +ATOM 1310 CB TYR L 87 15.817 14.478 48.353 1.00 0.00 C +ATOM 1311 CG TYR L 87 16.403 15.000 47.049 1.00 0.00 C +ATOM 1312 CD1 TYR L 87 17.738 14.727 46.732 1.00 0.00 C +ATOM 1313 CD2 TYR L 87 15.616 15.770 46.187 1.00 0.00 C +ATOM 1314 CE1 TYR L 87 18.289 15.225 45.556 1.00 0.00 C +ATOM 1315 CE2 TYR L 87 16.166 16.267 45.009 1.00 0.00 C +ATOM 1316 CZ TYR L 87 17.496 15.991 44.710 1.00 0.00 C +ATOM 1317 OH TYR L 87 18.040 16.513 43.564 1.00 0.00 O +ATOM 1318 H TYR L 87 13.421 13.578 47.547 1.00 0.00 H +ATOM 1319 HA TYR L 87 15.826 12.444 47.904 1.00 0.00 H +ATOM 1320 HB2 TYR L 87 15.141 15.100 48.664 1.00 0.00 H +ATOM 1321 HB3 TYR L 87 16.516 14.460 49.025 1.00 0.00 H +ATOM 1322 HD1 TYR L 87 18.257 14.213 47.307 1.00 0.00 H +ATOM 1323 HD2 TYR L 87 14.729 15.949 46.400 1.00 0.00 H +ATOM 1324 HE1 TYR L 87 19.176 15.048 45.339 1.00 0.00 H +ATOM 1325 HE2 TYR L 87 15.650 16.778 44.428 1.00 0.00 H +ATOM 1326 HH TYR L 87 18.080 15.915 42.975 1.00 0.00 H +ATOM 1327 N CYS L 88 15.699 11.946 50.338 1.00 0.00 N +ATOM 1328 CA CYS L 88 15.511 11.735 51.760 1.00 0.00 C +ATOM 1329 C CYS L 88 16.321 12.825 52.441 1.00 0.00 C +ATOM 1330 O CYS L 88 17.158 13.492 51.826 1.00 0.00 O +ATOM 1331 CB CYS L 88 16.016 10.377 52.235 1.00 0.00 C +ATOM 1332 SG CYS L 88 17.772 9.998 52.046 1.00 0.00 S +ATOM 1333 H CYS L 88 16.400 11.579 50.001 1.00 0.00 H +ATOM 1334 HA CYS L 88 14.564 11.761 51.970 1.00 0.00 H +ATOM 1335 HB2 CYS L 88 15.795 10.293 53.176 1.00 0.00 H +ATOM 1336 HB3 CYS L 88 15.514 9.694 51.763 1.00 0.00 H +ATOM 1337 N LEU L 89 16.043 13.029 53.722 1.00 0.00 N +ATOM 1338 CA LEU L 89 16.713 14.048 54.505 1.00 0.00 C +ATOM 1339 C LEU L 89 16.689 13.667 55.970 1.00 0.00 C +ATOM 1340 O LEU L 89 15.617 13.594 56.568 1.00 0.00 O +ATOM 1341 CB LEU L 89 16.027 15.402 54.368 1.00 0.00 C +ATOM 1342 CG LEU L 89 16.540 16.515 55.278 1.00 0.00 C +ATOM 1343 CD1 LEU L 89 17.841 17.089 54.757 1.00 0.00 C +ATOM 1344 CD2 LEU L 89 15.485 17.585 55.361 1.00 0.00 C +ATOM 1345 H LEU L 89 15.458 12.577 54.161 1.00 0.00 H +ATOM 1346 HA LEU L 89 17.623 14.113 54.174 1.00 0.00 H +ATOM 1347 HB2 LEU L 89 16.115 15.696 53.448 1.00 0.00 H +ATOM 1348 HB3 LEU L 89 15.080 15.282 54.538 1.00 0.00 H +ATOM 1349 HG LEU L 89 16.718 16.155 56.161 1.00 0.00 H +ATOM 1350 HD11 LEU L 89 18.145 17.793 55.351 1.00 0.00 H +ATOM 1351 HD12 LEU L 89 18.511 16.388 54.716 1.00 0.00 H +ATOM 1352 HD13 LEU L 89 17.701 17.454 53.869 1.00 0.00 H +ATOM 1353 HD21 LEU L 89 15.795 18.302 55.937 1.00 0.00 H +ATOM 1354 HD22 LEU L 89 15.310 17.936 54.474 1.00 0.00 H +ATOM 1355 HD23 LEU L 89 14.669 17.208 55.726 1.00 0.00 H +ATOM 1356 N GLN L 90 17.859 13.444 56.572 1.00 0.00 N +ATOM 1357 CA GLN L 90 17.890 13.187 57.995 1.00 0.00 C +ATOM 1358 C GLN L 90 18.035 14.545 58.657 1.00 0.00 C +ATOM 1359 O GLN L 90 18.791 15.413 58.205 1.00 0.00 O +ATOM 1360 CB GLN L 90 19.071 12.260 58.373 1.00 0.00 C +ATOM 1361 CG GLN L 90 20.523 12.728 58.305 1.00 0.00 C +ATOM 1362 CD GLN L 90 20.929 13.693 59.410 1.00 0.00 C +ATOM 1363 OE1 GLN L 90 20.415 13.632 60.525 1.00 0.00 O +ATOM 1364 NE2 GLN L 90 21.809 14.648 59.135 1.00 0.00 N +ATOM 1365 H GLN L 90 18.624 13.439 56.179 1.00 0.00 H +ATOM 1366 HA GLN L 90 17.085 12.731 58.287 1.00 0.00 H +ATOM 1367 HB2 GLN L 90 18.915 11.966 59.284 1.00 0.00 H +ATOM 1368 HB3 GLN L 90 19.003 11.476 57.806 1.00 0.00 H +ATOM 1369 HG2 GLN L 90 21.103 11.951 58.341 1.00 0.00 H +ATOM 1370 HG3 GLN L 90 20.673 13.155 57.447 1.00 0.00 H +ATOM 1371 HE21 GLN L 90 22.168 14.690 58.355 1.00 0.00 H +ATOM 1372 HE22 GLN L 90 22.020 15.225 59.737 1.00 0.00 H +ATOM 1373 N TYR L 91 17.281 14.744 59.729 1.00 0.00 N +ATOM 1374 CA TYR L 91 17.406 15.966 60.497 1.00 0.00 C +ATOM 1375 C TYR L 91 17.627 15.628 61.974 1.00 0.00 C +ATOM 1376 O TYR L 91 17.242 16.365 62.886 1.00 0.00 O +ATOM 1377 CB TYR L 91 16.140 16.827 60.272 1.00 0.00 C +ATOM 1378 CG TYR L 91 14.803 16.132 60.501 1.00 0.00 C +ATOM 1379 CD1 TYR L 91 14.283 15.288 59.521 1.00 0.00 C +ATOM 1380 CD2 TYR L 91 14.108 16.327 61.695 1.00 0.00 C +ATOM 1381 CE1 TYR L 91 13.074 14.635 59.732 1.00 0.00 C +ATOM 1382 CE2 TYR L 91 12.896 15.674 61.900 1.00 0.00 C +ATOM 1383 CZ TYR L 91 12.392 14.833 60.918 1.00 0.00 C +ATOM 1384 OH TYR L 91 11.196 14.193 61.118 1.00 0.00 O +ATOM 1385 H TYR L 91 16.696 14.187 60.025 1.00 0.00 H +ATOM 1386 HA TYR L 91 18.175 16.480 60.205 1.00 0.00 H +ATOM 1387 HB2 TYR L 91 16.187 17.598 60.859 1.00 0.00 H +ATOM 1388 HB3 TYR L 91 16.157 17.162 59.362 1.00 0.00 H +ATOM 1389 HD1 TYR L 91 14.746 15.161 58.724 1.00 0.00 H +ATOM 1390 HD2 TYR L 91 14.453 16.890 62.350 1.00 0.00 H +ATOM 1391 HE1 TYR L 91 12.727 14.069 59.080 1.00 0.00 H +ATOM 1392 HE2 TYR L 91 12.426 15.801 62.692 1.00 0.00 H +ATOM 1393 HH TYR L 91 10.938 14.321 61.907 1.00 0.00 H +ATOM 1394 N TYR L 92 18.299 14.486 62.203 1.00 0.00 N +ATOM 1395 CA TYR L 92 18.618 14.014 63.544 1.00 0.00 C +ATOM 1396 C TYR L 92 19.750 14.825 64.162 1.00 0.00 C +ATOM 1397 O TYR L 92 19.683 15.191 65.337 1.00 0.00 O +ATOM 1398 CB TYR L 92 19.005 12.522 63.499 1.00 0.00 C +ATOM 1399 CG TYR L 92 19.439 12.001 64.864 1.00 0.00 C +ATOM 1400 CD1 TYR L 92 18.573 12.079 65.968 1.00 0.00 C +ATOM 1401 CD2 TYR L 92 20.743 11.521 65.027 1.00 0.00 C +ATOM 1402 CE1 TYR L 92 19.016 11.694 67.236 1.00 0.00 C +ATOM 1403 CE2 TYR L 92 21.191 11.133 66.290 1.00 0.00 C +ATOM 1404 CZ TYR L 92 20.327 11.226 67.385 1.00 0.00 C +ATOM 1405 OH TYR L 92 20.796 10.870 68.636 1.00 0.00 O +ATOM 1406 H TYR L 92 18.579 13.968 61.576 1.00 0.00 H +ATOM 1407 HA TYR L 92 17.829 14.127 64.097 1.00 0.00 H +ATOM 1408 HB2 TYR L 92 18.250 12.003 63.181 1.00 0.00 H +ATOM 1409 HB3 TYR L 92 19.725 12.395 62.862 1.00 0.00 H +ATOM 1410 HD1 TYR L 92 17.703 12.388 65.854 1.00 0.00 H +ATOM 1411 HD2 TYR L 92 21.311 11.461 64.293 1.00 0.00 H +ATOM 1412 HE1 TYR L 92 18.448 11.748 67.970 1.00 0.00 H +ATOM 1413 HE2 TYR L 92 22.058 10.815 66.403 1.00 0.00 H +ATOM 1414 HH TYR L 92 20.149 10.655 69.127 1.00 0.00 H +ATOM 1415 N ASN L 93 20.811 15.051 63.392 1.00 0.00 N +ATOM 1416 CA ASN L 93 21.908 15.894 63.818 1.00 0.00 C +ATOM 1417 C ASN L 93 22.313 16.638 62.559 1.00 0.00 C +ATOM 1418 O ASN L 93 22.883 16.084 61.613 1.00 0.00 O +ATOM 1419 CB ASN L 93 23.063 15.054 64.342 1.00 0.00 C +ATOM 1420 CG ASN L 93 24.249 15.911 64.762 1.00 0.00 C +ATOM 1421 OD1 ASN L 93 25.311 15.855 64.140 1.00 0.00 O +ATOM 1422 ND2 ASN L 93 24.089 16.733 65.803 1.00 0.00 N +ATOM 1423 H ASN L 93 20.910 14.716 62.606 1.00 0.00 H +ATOM 1424 HA ASN L 93 21.659 16.491 64.541 1.00 0.00 H +ATOM 1425 HB2 ASN L 93 22.761 14.528 65.099 1.00 0.00 H +ATOM 1426 HB3 ASN L 93 23.344 14.429 63.656 1.00 0.00 H +ATOM 1427 HD21 ASN L 93 24.737 17.240 66.054 1.00 0.00 H +ATOM 1428 HD22 ASN L 93 23.338 16.755 66.222 1.00 0.00 H +ATOM 1429 N LEU L 94 21.976 17.934 62.619 1.00 0.00 N +ATOM 1430 CA LEU L 94 22.087 18.878 61.513 1.00 0.00 C +ATOM 1431 C LEU L 94 21.223 18.366 60.342 1.00 0.00 C +ATOM 1432 O LEU L 94 20.175 17.761 60.601 1.00 0.00 O +ATOM 1433 CB LEU L 94 23.585 19.034 61.127 1.00 0.00 C +ATOM 1434 CG LEU L 94 24.616 19.486 62.180 1.00 0.00 C +ATOM 1435 CD1 LEU L 94 25.949 19.724 61.495 1.00 0.00 C +ATOM 1436 CD2 LEU L 94 24.187 20.789 62.852 1.00 0.00 C +ATOM 1437 H LEU L 94 21.665 18.294 63.335 1.00 0.00 H +ATOM 1438 HA LEU L 94 21.760 19.757 61.762 1.00 0.00 H +ATOM 1439 HB2 LEU L 94 23.883 18.178 60.782 1.00 0.00 H +ATOM 1440 HB3 LEU L 94 23.628 19.666 60.393 1.00 0.00 H +ATOM 1441 HG LEU L 94 24.685 18.791 62.853 1.00 0.00 H +ATOM 1442 HD11 LEU L 94 26.604 20.009 62.151 1.00 0.00 H +ATOM 1443 HD12 LEU L 94 26.249 18.902 61.075 1.00 0.00 H +ATOM 1444 HD13 LEU L 94 25.848 20.413 60.820 1.00 0.00 H +ATOM 1445 HD21 LEU L 94 24.852 21.049 63.508 1.00 0.00 H +ATOM 1446 HD22 LEU L 94 24.103 21.486 62.183 1.00 0.00 H +ATOM 1447 HD23 LEU L 94 23.332 20.660 63.292 1.00 0.00 H +ATOM 1448 N ARG L 96 21.561 18.608 59.062 1.00 0.00 N +ATOM 1449 CA ARG L 96 20.810 18.081 57.923 1.00 0.00 C +ATOM 1450 C ARG L 96 21.689 17.485 56.841 1.00 0.00 C +ATOM 1451 O ARG L 96 22.782 17.976 56.552 1.00 0.00 O +ATOM 1452 CB ARG L 96 19.968 19.149 57.243 1.00 0.00 C +ATOM 1453 CG ARG L 96 18.632 19.432 57.901 1.00 0.00 C +ATOM 1454 CD ARG L 96 18.730 20.695 58.715 1.00 0.00 C +ATOM 1455 NE ARG L 96 17.505 20.934 59.459 1.00 0.00 N +ATOM 1456 CZ ARG L 96 17.385 20.602 60.747 1.00 0.00 C +ATOM 1457 NH1 ARG L 96 18.368 20.023 61.434 1.00 0.00 N +ATOM 1458 NH2 ARG L 96 16.264 20.900 61.377 1.00 0.00 N +ATOM 1459 H ARG L 96 22.239 19.087 58.837 1.00 0.00 H +ATOM 1460 HA ARG L 96 20.254 17.391 58.317 1.00 0.00 H +ATOM 1461 HB2 ARG L 96 20.479 19.973 57.213 1.00 0.00 H +ATOM 1462 HB3 ARG L 96 19.810 18.880 56.325 1.00 0.00 H +ATOM 1463 HG2 ARG L 96 17.941 19.524 57.226 1.00 0.00 H +ATOM 1464 HG3 ARG L 96 18.377 18.689 58.469 1.00 0.00 H +ATOM 1465 HD2 ARG L 96 19.478 20.630 59.330 1.00 0.00 H +ATOM 1466 HD3 ARG L 96 18.908 21.448 58.130 1.00 0.00 H +ATOM 1467 HE ARG L 96 16.838 21.300 59.058 1.00 0.00 H +ATOM 1468 HH11 ARG L 96 19.117 19.849 61.049 1.00 0.00 H +ATOM 1469 HH12 ARG L 96 18.254 19.824 62.263 1.00 0.00 H +ATOM 1470 HH21 ARG L 96 15.629 21.300 60.958 1.00 0.00 H +ATOM 1471 HH22 ARG L 96 16.169 20.694 62.207 1.00 0.00 H +ATOM 1472 N THR L 97 21.204 16.397 56.243 1.00 0.00 N +ATOM 1473 CA THR L 97 21.912 15.750 55.152 1.00 0.00 C +ATOM 1474 C THR L 97 20.894 15.192 54.162 1.00 0.00 C +ATOM 1475 O THR L 97 19.972 14.466 54.540 1.00 0.00 O +ATOM 1476 CB THR L 97 22.795 14.589 55.660 1.00 0.00 C +ATOM 1477 OG1 THR L 97 23.647 15.131 56.655 1.00 0.00 O +ATOM 1478 CG2 THR L 97 23.655 13.962 54.563 1.00 0.00 C +ATOM 1479 H THR L 97 20.462 16.020 56.459 1.00 0.00 H +ATOM 1480 HA THR L 97 22.484 16.409 54.729 1.00 0.00 H +ATOM 1481 HB THR L 97 22.219 13.885 55.996 1.00 0.00 H +ATOM 1482 HG1 THR L 97 24.447 15.051 56.413 1.00 0.00 H +ATOM 1483 HG21 THR L 97 24.185 13.242 54.939 1.00 0.00 H +ATOM 1484 HG22 THR L 97 23.082 13.610 53.864 1.00 0.00 H +ATOM 1485 HG23 THR L 97 24.244 14.636 54.189 1.00 0.00 H +ATOM 1486 N PHE L 98 21.016 15.566 52.886 1.00 0.00 N +ATOM 1487 CA PHE L 98 20.170 14.989 51.854 1.00 0.00 C +ATOM 1488 C PHE L 98 20.765 13.709 51.310 1.00 0.00 C +ATOM 1489 O PHE L 98 21.960 13.441 51.438 1.00 0.00 O +ATOM 1490 CB PHE L 98 19.997 15.910 50.665 1.00 0.00 C +ATOM 1491 CG PHE L 98 19.142 17.125 50.938 1.00 0.00 C +ATOM 1492 CD1 PHE L 98 17.749 17.014 50.902 1.00 0.00 C +ATOM 1493 CD2 PHE L 98 19.757 18.342 51.226 1.00 0.00 C +ATOM 1494 CE1 PHE L 98 16.970 18.145 51.159 1.00 0.00 C +ATOM 1495 CE2 PHE L 98 18.971 19.461 51.482 1.00 0.00 C +ATOM 1496 CZ PHE L 98 17.580 19.364 51.449 1.00 0.00 C +ATOM 1497 H PHE L 98 21.581 16.150 52.604 1.00 0.00 H +ATOM 1498 HA PHE L 98 19.316 14.831 52.286 1.00 0.00 H +ATOM 1499 HB2 PHE L 98 20.872 16.204 50.367 1.00 0.00 H +ATOM 1500 HB3 PHE L 98 19.603 15.408 49.935 1.00 0.00 H +ATOM 1501 HD1 PHE L 98 17.346 16.198 50.710 1.00 0.00 H +ATOM 1502 HD2 PHE L 98 20.685 18.406 51.247 1.00 0.00 H +ATOM 1503 HE1 PHE L 98 16.042 18.084 51.136 1.00 0.00 H +ATOM 1504 HE2 PHE L 98 19.374 20.276 51.676 1.00 0.00 H +ATOM 1505 HZ PHE L 98 17.058 20.115 51.621 1.00 0.00 H +ATOM 1506 N GLY L 99 19.905 12.897 50.700 1.00 0.00 N +ATOM 1507 CA GLY L 99 20.374 11.748 49.947 1.00 0.00 C +ATOM 1508 C GLY L 99 20.800 12.247 48.563 1.00 0.00 C +ATOM 1509 O GLY L 99 20.632 13.424 48.216 1.00 0.00 O +ATOM 1510 H GLY L 99 19.051 12.996 50.712 1.00 0.00 H +ATOM 1511 HA2 GLY L 99 21.119 11.324 50.401 1.00 0.00 H +ATOM 1512 HA3 GLY L 99 19.673 11.082 49.869 1.00 0.00 H +ATOM 1513 N GLY L 100 21.350 11.362 47.733 1.00 0.00 N +ATOM 1514 CA GLY L 100 21.772 11.741 46.390 1.00 0.00 C +ATOM 1515 C GLY L 100 20.634 11.972 45.399 1.00 0.00 C +ATOM 1516 O GLY L 100 20.878 12.490 44.309 1.00 0.00 O +ATOM 1517 H GLY L 100 21.487 10.536 47.931 1.00 0.00 H +ATOM 1518 HA2 GLY L 100 22.302 12.551 46.448 1.00 0.00 H +ATOM 1519 HA3 GLY L 100 22.352 11.047 46.040 1.00 0.00 H +ATOM 1520 N GLY L 101 19.391 11.607 45.742 1.00 0.00 N +ATOM 1521 CA GLY L 101 18.252 11.782 44.858 1.00 0.00 C +ATOM 1522 C GLY L 101 17.956 10.586 43.977 1.00 0.00 C +ATOM 1523 O GLY L 101 18.832 9.786 43.637 1.00 0.00 O +ATOM 1524 H GLY L 101 19.194 11.250 46.499 1.00 0.00 H +ATOM 1525 HA2 GLY L 101 17.467 11.978 45.394 1.00 0.00 H +ATOM 1526 HA3 GLY L 101 18.410 12.555 44.294 1.00 0.00 H +ATOM 1527 N THR L 102 16.663 10.484 43.638 1.00 0.00 N +ATOM 1528 CA THR L 102 16.158 9.477 42.719 1.00 0.00 C +ATOM 1529 C THR L 102 15.320 10.222 41.711 1.00 0.00 C +ATOM 1530 O THR L 102 14.235 10.697 42.030 1.00 0.00 O +ATOM 1531 CB THR L 102 15.240 8.421 43.378 1.00 0.00 C +ATOM 1532 OG1 THR L 102 15.943 7.837 44.474 1.00 0.00 O +ATOM 1533 CG2 THR L 102 14.846 7.324 42.380 1.00 0.00 C +ATOM 1534 H THR L 102 16.054 11.008 43.944 1.00 0.00 H +ATOM 1535 HA THR L 102 16.918 9.000 42.350 1.00 0.00 H +ATOM 1536 HB THR L 102 14.426 8.854 43.681 1.00 0.00 H +ATOM 1537 HG1 THR L 102 15.686 7.045 44.582 1.00 0.00 H +ATOM 1538 HG21 THR L 102 14.272 6.677 42.820 1.00 0.00 H +ATOM 1539 HG22 THR L 102 14.372 7.721 41.633 1.00 0.00 H +ATOM 1540 HG23 THR L 102 15.645 6.879 42.056 1.00 0.00 H +ATOM 1541 N LYS L 103 15.827 10.324 40.481 1.00 0.00 N +ATOM 1542 CA LYS L 103 15.107 10.974 39.395 1.00 0.00 C +ATOM 1543 C LYS L 103 14.137 9.943 38.847 1.00 0.00 C +ATOM 1544 O LYS L 103 14.546 8.902 38.334 1.00 0.00 O +ATOM 1545 CB LYS L 103 16.068 11.393 38.305 1.00 0.00 C +ATOM 1546 CG LYS L 103 15.476 12.368 37.298 1.00 0.00 C +ATOM 1547 CD LYS L 103 16.639 12.862 36.456 1.00 0.00 C +ATOM 1548 CE LYS L 103 16.347 14.215 35.814 1.00 0.00 C +ATOM 1549 NZ LYS L 103 17.489 14.603 35.007 1.00 0.00 N +ATOM 1550 H LYS L 103 16.598 10.017 40.257 1.00 0.00 H +ATOM 1551 HA LYS L 103 14.648 11.768 39.709 1.00 0.00 H +ATOM 1552 HB2 LYS L 103 16.849 11.799 38.713 1.00 0.00 H +ATOM 1553 HB3 LYS L 103 16.373 10.602 37.834 1.00 0.00 H +ATOM 1554 HG2 LYS L 103 14.808 11.933 36.745 1.00 0.00 H +ATOM 1555 HG3 LYS L 103 15.035 13.106 37.748 1.00 0.00 H +ATOM 1556 HD2 LYS L 103 17.432 12.933 37.011 1.00 0.00 H +ATOM 1557 HD3 LYS L 103 16.835 12.212 35.763 1.00 0.00 H +ATOM 1558 HE2 LYS L 103 15.550 14.161 35.264 1.00 0.00 H +ATOM 1559 HE3 LYS L 103 16.176 14.882 36.498 1.00 0.00 H +ATOM 1560 HZ1 LYS L 103 17.206 15.003 34.264 1.00 0.00 H +ATOM 1561 HZ2 LYS L 103 18.002 15.165 35.469 1.00 0.00 H +ATOM 1562 HZ3 LYS L 103 17.961 13.879 34.792 1.00 0.00 H +ATOM 1563 N LEU L 104 12.839 10.214 39.010 1.00 0.00 N +ATOM 1564 CA LEU L 104 11.804 9.287 38.583 1.00 0.00 C +ATOM 1565 C LEU L 104 11.102 9.670 37.284 1.00 0.00 C +ATOM 1566 O LEU L 104 10.701 10.811 37.046 1.00 0.00 O +ATOM 1567 CB LEU L 104 10.752 9.143 39.702 1.00 0.00 C +ATOM 1568 CG LEU L 104 9.508 8.250 39.513 1.00 0.00 C +ATOM 1569 CD1 LEU L 104 9.917 6.790 39.399 1.00 0.00 C +ATOM 1570 CD2 LEU L 104 8.573 8.413 40.704 1.00 0.00 C +ATOM 1571 H LEU L 104 12.542 10.937 39.369 1.00 0.00 H +ATOM 1572 HA LEU L 104 12.258 8.448 38.406 1.00 0.00 H +ATOM 1573 HB2 LEU L 104 11.217 8.819 40.489 1.00 0.00 H +ATOM 1574 HB3 LEU L 104 10.432 10.035 39.908 1.00 0.00 H +ATOM 1575 HG LEU L 104 9.055 8.519 38.699 1.00 0.00 H +ATOM 1576 HD11 LEU L 104 9.126 6.241 39.281 1.00 0.00 H +ATOM 1577 HD12 LEU L 104 10.506 6.677 38.636 1.00 0.00 H +ATOM 1578 HD13 LEU L 104 10.380 6.519 40.207 1.00 0.00 H +ATOM 1579 HD21 LEU L 104 7.792 7.850 40.582 1.00 0.00 H +ATOM 1580 HD22 LEU L 104 9.035 8.153 41.516 1.00 0.00 H +ATOM 1581 HD23 LEU L 104 8.295 9.340 40.773 1.00 0.00 H +ATOM 1582 N GLU L 105 10.983 8.625 36.465 1.00 0.00 N +ATOM 1583 CA GLU L 105 10.250 8.641 35.212 1.00 0.00 C +ATOM 1584 C GLU L 105 9.065 7.695 35.352 1.00 0.00 C +ATOM 1585 O GLU L 105 9.165 6.652 35.997 1.00 0.00 O +ATOM 1586 CB GLU L 105 11.122 8.148 34.070 1.00 0.00 C +ATOM 1587 CG GLU L 105 10.343 7.826 32.778 1.00 0.00 C +ATOM 1588 CD GLU L 105 11.160 7.131 31.716 1.00 0.00 C +ATOM 1589 OE1 GLU L 105 11.933 7.797 31.037 1.00 0.00 O +ATOM 1590 OE2 GLU L 105 11.013 5.925 31.560 1.00 0.00 O +ATOM 1591 H GLU L 105 11.342 7.862 36.635 1.00 0.00 H +ATOM 1592 HA GLU L 105 9.965 9.548 35.019 1.00 0.00 H +ATOM 1593 HB2 GLU L 105 11.792 8.821 33.873 1.00 0.00 H +ATOM 1594 HB3 GLU L 105 11.596 7.352 34.358 1.00 0.00 H +ATOM 1595 HG2 GLU L 105 9.582 7.268 33.002 1.00 0.00 H +ATOM 1596 HG3 GLU L 105 9.991 8.652 32.411 1.00 0.00 H +ATOM 1597 N ILE L 106 7.935 8.055 34.738 1.00 0.00 N +ATOM 1598 CA ILE L 106 6.782 7.168 34.689 1.00 0.00 C +ATOM 1599 C ILE L 106 6.458 6.852 33.237 1.00 0.00 C +ATOM 1600 O ILE L 106 6.225 7.723 32.397 1.00 0.00 O +ATOM 1601 CB ILE L 106 5.594 7.845 35.428 1.00 0.00 C +ATOM 1602 CG1 ILE L 106 5.904 7.715 36.919 1.00 0.00 C +ATOM 1603 CG2 ILE L 106 4.235 7.202 35.131 1.00 0.00 C +ATOM 1604 CD1 ILE L 106 5.116 8.670 37.823 1.00 0.00 C +ATOM 1605 H ILE L 106 7.820 8.811 34.344 1.00 0.00 H +ATOM 1606 HA ILE L 106 6.968 6.328 35.136 1.00 0.00 H +ATOM 1607 HB ILE L 106 5.515 8.764 35.129 1.00 0.00 H +ATOM 1608 HG12 ILE L 106 5.723 6.803 37.196 1.00 0.00 H +ATOM 1609 HG13 ILE L 106 6.852 7.869 37.054 1.00 0.00 H +ATOM 1610 HG21 ILE L 106 3.541 7.670 35.621 1.00 0.00 H +ATOM 1611 HG22 ILE L 106 4.052 7.257 34.180 1.00 0.00 H +ATOM 1612 HG23 ILE L 106 4.251 6.271 35.403 1.00 0.00 H +ATOM 1613 HD11 ILE L 106 5.370 8.524 38.748 1.00 0.00 H +ATOM 1614 HD12 ILE L 106 5.313 9.587 37.575 1.00 0.00 H +ATOM 1615 HD13 ILE L 106 4.166 8.504 37.719 1.00 0.00 H +ATOM 1616 N LYS L 107 6.493 5.540 32.987 1.00 0.00 N +ATOM 1617 CA LYS L 107 6.196 4.953 31.697 1.00 0.00 C +ATOM 1618 C LYS L 107 4.838 5.319 31.160 1.00 0.00 C +ATOM 1619 O LYS L 107 3.892 5.706 31.853 1.00 0.00 O +ATOM 1620 CB LYS L 107 6.238 3.437 31.728 1.00 0.00 C +ATOM 1621 CG LYS L 107 7.562 2.894 32.161 1.00 0.00 C +ATOM 1622 CD LYS L 107 7.549 1.403 31.977 1.00 0.00 C +ATOM 1623 CE LYS L 107 8.864 0.853 32.474 1.00 0.00 C +ATOM 1624 NZ LYS L 107 9.998 1.456 31.807 1.00 0.00 N +ATOM 1625 H LYS L 107 6.697 4.958 33.586 1.00 0.00 H +ATOM 1626 HA LYS L 107 6.889 5.316 31.123 1.00 0.00 H +ATOM 1627 HB2 LYS L 107 5.549 3.112 32.329 1.00 0.00 H +ATOM 1628 HB3 LYS L 107 6.028 3.095 30.845 1.00 0.00 H +ATOM 1629 HG2 LYS L 107 8.276 3.292 31.639 1.00 0.00 H +ATOM 1630 HG3 LYS L 107 7.731 3.118 33.090 1.00 0.00 H +ATOM 1631 HD2 LYS L 107 6.811 1.008 32.467 1.00 0.00 H +ATOM 1632 HD3 LYS L 107 7.421 1.179 31.042 1.00 0.00 H +ATOM 1633 HE2 LYS L 107 8.935 1.004 33.429 1.00 0.00 H +ATOM 1634 HE3 LYS L 107 8.883 -0.107 32.337 1.00 0.00 H +ATOM 1635 HZ1 LYS L 107 10.695 0.904 31.848 1.00 0.00 H +ATOM 1636 HZ2 LYS L 107 9.793 1.612 30.955 1.00 0.00 H +ATOM 1637 HZ3 LYS L 107 10.204 2.224 32.207 1.00 0.00 H +ATOM 1638 N ARG L 108 4.829 5.099 29.849 1.00 0.00 N +ATOM 1639 CA ARG L 108 3.709 5.459 29.017 1.00 0.00 C +ATOM 1640 C ARG L 108 3.705 4.649 27.723 1.00 0.00 C +ATOM 1641 O ARG L 108 4.660 3.974 27.315 1.00 0.00 O +ATOM 1642 CB ARG L 108 3.884 6.922 28.781 1.00 0.00 C +ATOM 1643 CG ARG L 108 2.854 7.643 28.019 1.00 0.00 C +ATOM 1644 CD ARG L 108 3.677 8.436 27.042 1.00 0.00 C +ATOM 1645 NE ARG L 108 2.912 9.583 26.653 1.00 0.00 N +ATOM 1646 CZ ARG L 108 1.890 9.520 25.808 1.00 0.00 C +ATOM 1647 NH1 ARG L 108 1.491 8.392 25.221 1.00 0.00 N +ATOM 1648 NH2 ARG L 108 1.194 10.629 25.636 1.00 0.00 N +ATOM 1649 H ARG L 108 5.481 4.734 29.423 1.00 0.00 H +ATOM 1650 HA ARG L 108 2.852 5.267 29.429 1.00 0.00 H +ATOM 1651 HB2 ARG L 108 3.964 7.352 29.647 1.00 0.00 H +ATOM 1652 HB3 ARG L 108 4.730 7.047 28.323 1.00 0.00 H +ATOM 1653 HG2 ARG L 108 2.244 7.036 27.570 1.00 0.00 H +ATOM 1654 HG3 ARG L 108 2.317 8.216 28.588 1.00 0.00 H +ATOM 1655 HD2 ARG L 108 4.516 8.708 27.446 1.00 0.00 H +ATOM 1656 HD3 ARG L 108 3.898 7.896 26.267 1.00 0.00 H +ATOM 1657 HE ARG L 108 3.125 10.348 26.982 1.00 0.00 H +ATOM 1658 HH11 ARG L 108 1.902 7.654 25.383 1.00 0.00 H +ATOM 1659 HH12 ARG L 108 0.822 8.402 24.680 1.00 0.00 H +ATOM 1660 HH21 ARG L 108 1.412 11.344 26.062 1.00 0.00 H +ATOM 1661 HH22 ARG L 108 0.523 10.636 25.098 1.00 0.00 H +ATOM 1662 N ALA L 109 2.536 4.747 27.095 1.00 0.00 N +ATOM 1663 CA ALA L 109 2.331 4.209 25.776 1.00 0.00 C +ATOM 1664 C ALA L 109 3.253 4.988 24.845 1.00 0.00 C +ATOM 1665 O ALA L 109 3.395 6.215 24.922 1.00 0.00 O +ATOM 1666 CB ALA L 109 0.891 4.417 25.360 1.00 0.00 C +ATOM 1667 H ALA L 109 1.844 5.130 27.431 1.00 0.00 H +ATOM 1668 HA ALA L 109 2.521 3.258 25.747 1.00 0.00 H +ATOM 1669 HB1 ALA L 109 0.755 4.054 24.471 1.00 0.00 H +ATOM 1670 HB2 ALA L 109 0.304 3.965 25.987 1.00 0.00 H +ATOM 1671 HB3 ALA L 109 0.689 5.366 25.355 1.00 0.00 H +ATOM 1672 N ASP L 110 3.977 4.213 24.040 1.00 0.00 N +ATOM 1673 CA ASP L 110 4.868 4.756 23.030 1.00 0.00 C +ATOM 1674 C ASP L 110 4.225 5.800 22.150 1.00 0.00 C +ATOM 1675 O ASP L 110 3.097 5.640 21.689 1.00 0.00 O +ATOM 1676 CB ASP L 110 5.374 3.628 22.172 1.00 0.00 C +ATOM 1677 CG ASP L 110 6.492 2.817 22.805 1.00 0.00 C +ATOM 1678 OD1 ASP L 110 6.601 2.716 24.033 1.00 0.00 O +ATOM 1679 OD2 ASP L 110 7.265 2.284 22.022 1.00 0.00 O +ATOM 1680 H ASP L 110 3.962 3.354 24.068 1.00 0.00 H +ATOM 1681 HA ASP L 110 5.591 5.200 23.500 1.00 0.00 H +ATOM 1682 HB2 ASP L 110 4.635 3.035 21.966 1.00 0.00 H +ATOM 1683 HB3 ASP L 110 5.689 3.992 21.330 1.00 0.00 H +ATOM 1684 N ALA L 111 4.943 6.900 21.980 1.00 0.00 N +ATOM 1685 CA ALA L 111 4.393 7.985 21.213 1.00 0.00 C +ATOM 1686 C ALA L 111 5.404 8.479 20.201 1.00 0.00 C +ATOM 1687 O ALA L 111 6.572 8.716 20.509 1.00 0.00 O +ATOM 1688 CB ALA L 111 4.000 9.117 22.155 1.00 0.00 C +ATOM 1689 H ALA L 111 5.732 7.031 22.295 1.00 0.00 H +ATOM 1690 HA ALA L 111 3.608 7.674 20.735 1.00 0.00 H +ATOM 1691 HB1 ALA L 111 3.628 9.851 21.642 1.00 0.00 H +ATOM 1692 HB2 ALA L 111 3.337 8.797 22.787 1.00 0.00 H +ATOM 1693 HB3 ALA L 111 4.784 9.424 22.637 1.00 0.00 H +ATOM 1694 N ALA L 112 4.946 8.571 18.952 1.00 0.00 N +ATOM 1695 CA ALA L 112 5.811 9.043 17.891 1.00 0.00 C +ATOM 1696 C ALA L 112 5.942 10.562 17.976 1.00 0.00 C +ATOM 1697 O ALA L 112 4.977 11.264 18.305 1.00 0.00 O +ATOM 1698 CB ALA L 112 5.231 8.655 16.540 1.00 0.00 C +ATOM 1699 H ALA L 112 4.147 8.366 18.707 1.00 0.00 H +ATOM 1700 HA ALA L 112 6.687 8.637 17.989 1.00 0.00 H +ATOM 1701 HB1 ALA L 112 5.814 8.974 15.834 1.00 0.00 H +ATOM 1702 HB2 ALA L 112 5.155 7.690 16.485 1.00 0.00 H +ATOM 1703 HB3 ALA L 112 4.353 9.054 16.438 1.00 0.00 H +ATOM 1704 N PRO L 113 7.152 11.090 17.744 1.00 0.00 N +ATOM 1705 CA PRO L 113 7.441 12.516 17.751 1.00 0.00 C +ATOM 1706 C PRO L 113 6.879 13.315 16.586 1.00 0.00 C +ATOM 1707 O PRO L 113 6.616 12.807 15.493 1.00 0.00 O +ATOM 1708 CB PRO L 113 8.943 12.571 17.817 1.00 0.00 C +ATOM 1709 CG PRO L 113 9.355 11.339 17.043 1.00 0.00 C +ATOM 1710 CD PRO L 113 8.377 10.316 17.561 1.00 0.00 C +ATOM 1711 HA PRO L 113 6.998 12.946 18.499 1.00 0.00 H +ATOM 1712 HB2 PRO L 113 9.292 13.382 17.416 1.00 0.00 H +ATOM 1713 HB3 PRO L 113 9.265 12.546 18.732 1.00 0.00 H +ATOM 1714 HG2 PRO L 113 9.276 11.467 16.085 1.00 0.00 H +ATOM 1715 HG3 PRO L 113 10.275 11.087 17.221 1.00 0.00 H +ATOM 1716 HD2 PRO L 113 8.251 9.589 16.931 1.00 0.00 H +ATOM 1717 HD3 PRO L 113 8.679 9.921 18.394 1.00 0.00 H +ATOM 1718 N THR L 114 6.666 14.596 16.857 1.00 0.00 N +ATOM 1719 CA THR L 114 6.260 15.532 15.830 1.00 0.00 C +ATOM 1720 C THR L 114 7.536 16.300 15.553 1.00 0.00 C +ATOM 1721 O THR L 114 8.082 16.969 16.426 1.00 0.00 O +ATOM 1722 CB THR L 114 5.144 16.434 16.360 1.00 0.00 C +ATOM 1723 OG1 THR L 114 4.023 15.563 16.468 1.00 0.00 O +ATOM 1724 CG2 THR L 114 4.819 17.636 15.485 1.00 0.00 C +ATOM 1725 H THR L 114 6.753 14.942 17.639 1.00 0.00 H +ATOM 1726 HA THR L 114 5.899 15.119 15.030 1.00 0.00 H +ATOM 1727 HB THR L 114 5.413 16.842 17.198 1.00 0.00 H +ATOM 1728 HG1 THR L 114 3.332 16.014 16.625 1.00 0.00 H +ATOM 1729 HG21 THR L 114 4.105 18.150 15.893 1.00 0.00 H +ATOM 1730 HG22 THR L 114 5.608 18.194 15.395 1.00 0.00 H +ATOM 1731 HG23 THR L 114 4.537 17.331 14.608 1.00 0.00 H +ATOM 1732 N VAL L 115 8.025 16.137 14.324 1.00 0.00 N +ATOM 1733 CA VAL L 115 9.276 16.735 13.878 1.00 0.00 C +ATOM 1734 C VAL L 115 9.022 18.050 13.147 1.00 0.00 C +ATOM 1735 O VAL L 115 8.034 18.184 12.426 1.00 0.00 O +ATOM 1736 CB VAL L 115 10.009 15.727 12.955 1.00 0.00 C +ATOM 1737 CG1 VAL L 115 11.437 16.197 12.701 1.00 0.00 C +ATOM 1738 CG2 VAL L 115 10.045 14.353 13.602 1.00 0.00 C +ATOM 1739 H VAL L 115 7.631 15.669 13.720 1.00 0.00 H +ATOM 1740 HA VAL L 115 9.831 16.934 14.649 1.00 0.00 H +ATOM 1741 HB VAL L 115 9.529 15.674 12.114 1.00 0.00 H +ATOM 1742 HG11 VAL L 115 11.889 15.562 12.123 1.00 0.00 H +ATOM 1743 HG12 VAL L 115 11.420 17.067 12.273 1.00 0.00 H +ATOM 1744 HG13 VAL L 115 11.912 16.261 13.544 1.00 0.00 H +ATOM 1745 HG21 VAL L 115 10.505 13.731 13.017 1.00 0.00 H +ATOM 1746 HG22 VAL L 115 10.514 14.406 14.449 1.00 0.00 H +ATOM 1747 HG23 VAL L 115 9.139 14.043 13.754 1.00 0.00 H +ATOM 1748 N SER L 116 9.906 19.036 13.331 1.00 0.00 N +ATOM 1749 CA SER L 116 9.785 20.328 12.681 1.00 0.00 C +ATOM 1750 C SER L 116 11.145 20.912 12.379 1.00 0.00 C +ATOM 1751 O SER L 116 11.922 21.217 13.285 1.00 0.00 O +ATOM 1752 CB SER L 116 9.046 21.325 13.547 1.00 0.00 C +ATOM 1753 OG SER L 116 7.642 21.172 13.489 1.00 0.00 O +ATOM 1754 H SER L 116 10.595 18.966 13.841 1.00 0.00 H +ATOM 1755 HA SER L 116 9.290 20.173 11.861 1.00 0.00 H +ATOM 1756 HB2 SER L 116 9.339 21.227 14.466 1.00 0.00 H +ATOM 1757 HB3 SER L 116 9.280 22.224 13.268 1.00 0.00 H +ATOM 1758 HG SER L 116 7.455 20.397 13.226 1.00 0.00 H +ATOM 1759 N ILE L 117 11.437 21.060 11.082 1.00 0.00 N +ATOM 1760 CA ILE L 117 12.696 21.649 10.650 1.00 0.00 C +ATOM 1761 C ILE L 117 12.467 23.133 10.392 1.00 0.00 C +ATOM 1762 O ILE L 117 11.388 23.578 9.984 1.00 0.00 O +ATOM 1763 CB ILE L 117 13.213 20.884 9.380 1.00 0.00 C +ATOM 1764 CG1 ILE L 117 14.697 21.161 9.242 1.00 0.00 C +ATOM 1765 CG2 ILE L 117 12.490 21.324 8.094 1.00 0.00 C +ATOM 1766 CD1 ILE L 117 15.488 20.051 8.565 1.00 0.00 C +ATOM 1767 H ILE L 117 10.915 20.824 10.441 1.00 0.00 H +ATOM 1768 HA ILE L 117 13.382 21.567 11.331 1.00 0.00 H +ATOM 1769 HB ILE L 117 13.035 19.938 9.496 1.00 0.00 H +ATOM 1770 HG12 ILE L 117 14.815 21.981 8.737 1.00 0.00 H +ATOM 1771 HG13 ILE L 117 15.069 21.315 10.125 1.00 0.00 H +ATOM 1772 HG21 ILE L 117 12.841 20.827 7.339 1.00 0.00 H +ATOM 1773 HG22 ILE L 117 11.540 21.150 8.181 1.00 0.00 H +ATOM 1774 HG23 ILE L 117 12.633 22.273 7.950 1.00 0.00 H +ATOM 1775 HD11 ILE L 117 16.423 20.304 8.515 1.00 0.00 H +ATOM 1776 HD12 ILE L 117 15.401 19.232 9.078 1.00 0.00 H +ATOM 1777 HD13 ILE L 117 15.144 19.908 7.669 1.00 0.00 H +ATOM 1778 N PHE L 118 13.505 23.902 10.726 1.00 0.00 N +ATOM 1779 CA PHE L 118 13.479 25.351 10.608 1.00 0.00 C +ATOM 1780 C PHE L 118 14.781 25.820 9.980 1.00 0.00 C +ATOM 1781 O PHE L 118 15.866 25.437 10.427 1.00 0.00 O +ATOM 1782 CB PHE L 118 13.327 26.031 11.977 1.00 0.00 C +ATOM 1783 CG PHE L 118 12.008 25.681 12.648 1.00 0.00 C +ATOM 1784 CD1 PHE L 118 10.869 26.453 12.406 1.00 0.00 C +ATOM 1785 CD2 PHE L 118 11.938 24.561 13.481 1.00 0.00 C +ATOM 1786 CE1 PHE L 118 9.658 26.097 13.000 1.00 0.00 C +ATOM 1787 CE2 PHE L 118 10.725 24.216 14.064 1.00 0.00 C +ATOM 1788 CZ PHE L 118 9.584 24.978 13.827 1.00 0.00 C +ATOM 1789 H PHE L 118 14.247 23.590 11.029 1.00 0.00 H +ATOM 1790 HA PHE L 118 12.717 25.592 10.059 1.00 0.00 H +ATOM 1791 HB2 PHE L 118 14.061 25.765 12.552 1.00 0.00 H +ATOM 1792 HB3 PHE L 118 13.387 26.993 11.867 1.00 0.00 H +ATOM 1793 HD1 PHE L 118 10.918 27.199 11.853 1.00 0.00 H +ATOM 1794 HD2 PHE L 118 12.698 24.050 13.644 1.00 0.00 H +ATOM 1795 HE1 PHE L 118 8.897 26.608 12.843 1.00 0.00 H +ATOM 1796 HE2 PHE L 118 10.675 23.470 14.617 1.00 0.00 H +ATOM 1797 HZ PHE L 118 8.775 24.741 14.219 1.00 0.00 H +ATOM 1798 N PRO L 119 14.707 26.650 8.929 1.00 0.00 N +ATOM 1799 CA PRO L 119 15.851 27.306 8.306 1.00 0.00 C +ATOM 1800 C PRO L 119 16.579 28.243 9.259 1.00 0.00 C +ATOM 1801 O PRO L 119 16.028 28.635 10.292 1.00 0.00 O +ATOM 1802 CB PRO L 119 15.254 28.022 7.117 1.00 0.00 C +ATOM 1803 CG PRO L 119 14.008 27.233 6.815 1.00 0.00 C +ATOM 1804 CD PRO L 119 13.478 26.975 8.206 1.00 0.00 C +ATOM 1805 HA PRO L 119 16.541 26.676 8.044 1.00 0.00 H +ATOM 1806 HB2 PRO L 119 15.049 28.947 7.324 1.00 0.00 H +ATOM 1807 HB3 PRO L 119 15.863 28.029 6.362 1.00 0.00 H +ATOM 1808 HG2 PRO L 119 13.380 27.734 6.271 1.00 0.00 H +ATOM 1809 HG3 PRO L 119 14.202 26.410 6.339 1.00 0.00 H +ATOM 1810 HD2 PRO L 119 13.031 27.752 8.576 1.00 0.00 H +ATOM 1811 HD3 PRO L 119 12.840 26.245 8.224 1.00 0.00 H +ATOM 1812 N PRO L 120 17.819 28.643 8.966 1.00 0.00 N +ATOM 1813 CA PRO L 120 18.421 29.831 9.554 1.00 0.00 C +ATOM 1814 C PRO L 120 17.625 31.087 9.245 1.00 0.00 C +ATOM 1815 O PRO L 120 17.040 31.266 8.170 1.00 0.00 O +ATOM 1816 CB PRO L 120 19.829 29.860 8.995 1.00 0.00 C +ATOM 1817 CG PRO L 120 19.701 29.070 7.727 1.00 0.00 C +ATOM 1818 CD PRO L 120 18.780 27.925 8.137 1.00 0.00 C +ATOM 1819 HA PRO L 120 18.429 29.801 10.524 1.00 0.00 H +ATOM 1820 HB2 PRO L 120 20.130 30.766 8.825 1.00 0.00 H +ATOM 1821 HB3 PRO L 120 20.467 29.459 9.606 1.00 0.00 H +ATOM 1822 HG2 PRO L 120 19.320 29.600 7.009 1.00 0.00 H +ATOM 1823 HG3 PRO L 120 20.561 28.747 7.415 1.00 0.00 H +ATOM 1824 HD2 PRO L 120 18.362 27.496 7.374 1.00 0.00 H +ATOM 1825 HD3 PRO L 120 19.248 27.233 8.630 1.00 0.00 H +ATOM 1826 N SER L 121 17.620 31.931 10.272 1.00 0.00 N +ATOM 1827 CA SER L 121 16.936 33.202 10.214 1.00 0.00 C +ATOM 1828 C SER L 121 17.805 34.168 9.427 1.00 0.00 C +ATOM 1829 O SER L 121 19.032 34.011 9.371 1.00 0.00 O +ATOM 1830 CB SER L 121 16.706 33.722 11.629 1.00 0.00 C +ATOM 1831 OG SER L 121 17.922 33.733 12.362 1.00 0.00 O +ATOM 1832 H SER L 121 18.015 31.776 11.020 1.00 0.00 H +ATOM 1833 HA SER L 121 16.073 33.108 9.780 1.00 0.00 H +ATOM 1834 HB2 SER L 121 16.336 34.618 11.593 1.00 0.00 H +ATOM 1835 HB3 SER L 121 16.055 33.164 12.082 1.00 0.00 H +ATOM 1836 HG SER L 121 18.131 32.947 12.571 1.00 0.00 H +ATOM 1837 N SER L 122 17.182 35.184 8.819 1.00 0.00 N +ATOM 1838 CA SER L 122 17.956 36.133 8.043 1.00 0.00 C +ATOM 1839 C SER L 122 18.779 37.032 8.957 1.00 0.00 C +ATOM 1840 O SER L 122 19.748 37.649 8.520 1.00 0.00 O +ATOM 1841 CB SER L 122 17.011 36.946 7.144 1.00 0.00 C +ATOM 1842 OG SER L 122 16.065 37.749 7.823 1.00 0.00 O +ATOM 1843 H SER L 122 16.335 35.332 8.846 1.00 0.00 H +ATOM 1844 HA SER L 122 18.582 35.655 7.477 1.00 0.00 H +ATOM 1845 HB2 SER L 122 17.546 37.518 6.572 1.00 0.00 H +ATOM 1846 HB3 SER L 122 16.534 36.332 6.564 1.00 0.00 H +ATOM 1847 HG SER L 122 15.592 38.159 7.263 1.00 0.00 H +ATOM 1848 N GLU L 123 18.436 37.064 10.254 1.00 0.00 N +ATOM 1849 CA GLU L 123 19.190 37.806 11.250 1.00 0.00 C +ATOM 1850 C GLU L 123 20.448 37.017 11.542 1.00 0.00 C +ATOM 1851 O GLU L 123 21.520 37.616 11.603 1.00 0.00 O +ATOM 1852 CB GLU L 123 18.413 37.974 12.553 1.00 0.00 C +ATOM 1853 CG GLU L 123 17.189 38.882 12.458 1.00 0.00 C +ATOM 1854 CD GLU L 123 15.842 38.235 12.127 1.00 0.00 C +ATOM 1855 OE1 GLU L 123 15.766 37.249 11.387 1.00 0.00 O +ATOM 1856 OE2 GLU L 123 14.841 38.740 12.630 1.00 0.00 O +ATOM 1857 H GLU L 123 17.753 36.650 10.573 1.00 0.00 H +ATOM 1858 HA GLU L 123 19.379 38.692 10.903 1.00 0.00 H +ATOM 1859 HB2 GLU L 123 18.128 37.099 12.859 1.00 0.00 H +ATOM 1860 HB3 GLU L 123 19.012 38.330 13.228 1.00 0.00 H +ATOM 1861 HG2 GLU L 123 17.096 39.346 13.305 1.00 0.00 H +ATOM 1862 HG3 GLU L 123 17.370 39.555 11.784 1.00 0.00 H +ATOM 1863 N GLN L 124 20.365 35.682 11.688 1.00 0.00 N +ATOM 1864 CA GLN L 124 21.564 34.887 11.893 1.00 0.00 C +ATOM 1865 C GLN L 124 22.508 34.990 10.708 1.00 0.00 C +ATOM 1866 O GLN L 124 23.708 35.096 10.916 1.00 0.00 O +ATOM 1867 CB GLN L 124 21.247 33.429 12.091 1.00 0.00 C +ATOM 1868 CG GLN L 124 22.510 32.825 12.669 1.00 0.00 C +ATOM 1869 CD GLN L 124 22.465 31.341 12.916 1.00 0.00 C +ATOM 1870 OE1 GLN L 124 21.474 30.646 12.690 1.00 0.00 O +ATOM 1871 NE2 GLN L 124 23.607 30.861 13.393 1.00 0.00 N +ATOM 1872 H GLN L 124 19.631 35.234 11.670 1.00 0.00 H +ATOM 1873 HA GLN L 124 21.983 35.245 12.692 1.00 0.00 H +ATOM 1874 HB2 GLN L 124 20.495 33.312 12.693 1.00 0.00 H +ATOM 1875 HB3 GLN L 124 21.008 33.005 11.252 1.00 0.00 H +ATOM 1876 HG2 GLN L 124 23.246 33.014 12.066 1.00 0.00 H +ATOM 1877 HG3 GLN L 124 22.709 33.271 13.507 1.00 0.00 H +ATOM 1878 HE21 GLN L 124 24.270 31.390 13.534 1.00 0.00 H +ATOM 1879 HE22 GLN L 124 23.683 30.021 13.561 1.00 0.00 H +ATOM 1880 N LEU L 125 22.016 35.004 9.467 1.00 0.00 N +ATOM 1881 CA LEU L 125 22.892 35.148 8.315 1.00 0.00 C +ATOM 1882 C LEU L 125 23.589 36.515 8.184 1.00 0.00 C +ATOM 1883 O LEU L 125 24.397 36.718 7.277 1.00 0.00 O +ATOM 1884 CB LEU L 125 22.052 34.798 7.080 1.00 0.00 C +ATOM 1885 CG LEU L 125 21.520 33.355 7.042 1.00 0.00 C +ATOM 1886 CD1 LEU L 125 20.537 33.200 5.903 1.00 0.00 C +ATOM 1887 CD2 LEU L 125 22.667 32.380 6.877 1.00 0.00 C +ATOM 1888 H LEU L 125 21.181 34.931 9.276 1.00 0.00 H +ATOM 1889 HA LEU L 125 23.644 34.544 8.421 1.00 0.00 H +ATOM 1890 HB2 LEU L 125 21.299 35.407 7.035 1.00 0.00 H +ATOM 1891 HB3 LEU L 125 22.589 34.951 6.287 1.00 0.00 H +ATOM 1892 HG LEU L 125 21.067 33.164 7.878 1.00 0.00 H +ATOM 1893 HD11 LEU L 125 20.205 32.289 5.884 1.00 0.00 H +ATOM 1894 HD12 LEU L 125 19.795 33.812 6.030 1.00 0.00 H +ATOM 1895 HD13 LEU L 125 20.980 33.400 5.064 1.00 0.00 H +ATOM 1896 HD21 LEU L 125 22.321 31.474 6.854 1.00 0.00 H +ATOM 1897 HD22 LEU L 125 23.135 32.568 6.048 1.00 0.00 H +ATOM 1898 HD23 LEU L 125 23.281 32.473 7.623 1.00 0.00 H +ATOM 1899 N THR L 126 23.327 37.474 9.098 1.00 0.00 N +ATOM 1900 CA THR L 126 24.066 38.742 9.205 1.00 0.00 C +ATOM 1901 C THR L 126 25.475 38.421 9.734 1.00 0.00 C +ATOM 1902 O THR L 126 26.456 39.130 9.491 1.00 0.00 O +ATOM 1903 CB THR L 126 23.394 39.718 10.209 1.00 0.00 C +ATOM 1904 OG1 THR L 126 22.006 39.761 9.921 1.00 0.00 O +ATOM 1905 CG2 THR L 126 23.933 41.125 10.092 1.00 0.00 C +ATOM 1906 H THR L 126 22.701 37.398 9.682 1.00 0.00 H +ATOM 1907 HA THR L 126 24.084 39.163 8.331 1.00 0.00 H +ATOM 1908 HB THR L 126 23.577 39.396 11.105 1.00 0.00 H +ATOM 1909 HG1 THR L 126 21.612 39.154 10.348 1.00 0.00 H +ATOM 1910 HG21 THR L 126 23.486 41.697 10.735 1.00 0.00 H +ATOM 1911 HG22 THR L 126 24.887 41.122 10.270 1.00 0.00 H +ATOM 1912 HG23 THR L 126 23.772 41.460 9.196 1.00 0.00 H +ATOM 1913 N SER L 127 25.539 37.322 10.499 1.00 0.00 N +ATOM 1914 CA SER L 127 26.761 36.779 11.055 1.00 0.00 C +ATOM 1915 C SER L 127 27.346 35.762 10.080 1.00 0.00 C +ATOM 1916 O SER L 127 26.750 35.414 9.060 1.00 0.00 O +ATOM 1917 CB SER L 127 26.453 36.100 12.401 1.00 0.00 C +ATOM 1918 OG SER L 127 26.042 34.734 12.320 1.00 0.00 O +ATOM 1919 H SER L 127 24.842 36.865 10.709 1.00 0.00 H +ATOM 1920 HA SER L 127 27.403 37.492 11.199 1.00 0.00 H +ATOM 1921 HB2 SER L 127 27.244 36.151 12.960 1.00 0.00 H +ATOM 1922 HB3 SER L 127 25.756 36.605 12.849 1.00 0.00 H +ATOM 1923 HG SER L 127 25.510 34.639 11.677 1.00 0.00 H +ATOM 1924 N GLY L 128 28.516 35.233 10.425 1.00 0.00 N +ATOM 1925 CA GLY L 128 29.143 34.203 9.615 1.00 0.00 C +ATOM 1926 C GLY L 128 28.692 32.807 10.013 1.00 0.00 C +ATOM 1927 O GLY L 128 29.402 31.840 9.750 1.00 0.00 O +ATOM 1928 H GLY L 128 28.961 35.459 11.125 1.00 0.00 H +ATOM 1929 HA2 GLY L 128 28.932 34.355 8.681 1.00 0.00 H +ATOM 1930 HA3 GLY L 128 30.107 34.267 9.702 1.00 0.00 H +ATOM 1931 N GLY L 129 27.521 32.665 10.643 1.00 0.00 N +ATOM 1932 CA GLY L 129 27.019 31.367 11.058 1.00 0.00 C +ATOM 1933 C GLY L 129 25.574 31.159 10.629 1.00 0.00 C +ATOM 1934 O GLY L 129 24.810 32.111 10.441 1.00 0.00 O +ATOM 1935 H GLY L 129 27.002 33.322 10.838 1.00 0.00 H +ATOM 1936 HA2 GLY L 129 27.574 30.668 10.677 1.00 0.00 H +ATOM 1937 HA3 GLY L 129 27.085 31.287 12.022 1.00 0.00 H +ATOM 1938 N ALA L 130 25.195 29.887 10.511 1.00 0.00 N +ATOM 1939 CA ALA L 130 23.865 29.530 10.067 1.00 0.00 C +ATOM 1940 C ALA L 130 23.457 28.180 10.620 1.00 0.00 C +ATOM 1941 O ALA L 130 23.977 27.125 10.248 1.00 0.00 O +ATOM 1942 CB ALA L 130 23.807 29.456 8.551 1.00 0.00 C +ATOM 1943 H ALA L 130 25.703 29.216 10.687 1.00 0.00 H +ATOM 1944 HA ALA L 130 23.260 30.216 10.390 1.00 0.00 H +ATOM 1945 HB1 ALA L 130 22.909 29.216 8.273 1.00 0.00 H +ATOM 1946 HB2 ALA L 130 24.042 30.319 8.175 1.00 0.00 H +ATOM 1947 HB3 ALA L 130 24.433 28.786 8.235 1.00 0.00 H +ATOM 1948 N SER L 131 22.460 28.264 11.506 1.00 0.00 N +ATOM 1949 CA SER L 131 21.970 27.113 12.235 1.00 0.00 C +ATOM 1950 C SER L 131 20.607 26.699 11.728 1.00 0.00 C +ATOM 1951 O SER L 131 19.706 27.508 11.505 1.00 0.00 O +ATOM 1952 CB SER L 131 21.817 27.408 13.713 1.00 0.00 C +ATOM 1953 OG SER L 131 22.970 27.971 14.309 1.00 0.00 O +ATOM 1954 H SER L 131 22.053 28.998 11.695 1.00 0.00 H +ATOM 1955 HA SER L 131 22.623 26.409 12.100 1.00 0.00 H +ATOM 1956 HB2 SER L 131 21.071 28.015 13.837 1.00 0.00 H +ATOM 1957 HB3 SER L 131 21.593 26.586 14.176 1.00 0.00 H +ATOM 1958 HG SER L 131 22.824 28.112 15.124 1.00 0.00 H +ATOM 1959 N VAL L 132 20.508 25.376 11.592 1.00 0.00 N +ATOM 1960 CA VAL L 132 19.303 24.684 11.173 1.00 0.00 C +ATOM 1961 C VAL L 132 18.770 23.986 12.421 1.00 0.00 C +ATOM 1962 O VAL L 132 19.464 23.159 13.011 1.00 0.00 O +ATOM 1963 CB VAL L 132 19.642 23.633 10.086 1.00 0.00 C +ATOM 1964 CG1 VAL L 132 18.327 23.150 9.500 1.00 0.00 C +ATOM 1965 CG2 VAL L 132 20.540 24.196 9.002 1.00 0.00 C +ATOM 1966 H VAL L 132 21.166 24.844 11.748 1.00 0.00 H +ATOM 1967 HA VAL L 132 18.652 25.297 10.796 1.00 0.00 H +ATOM 1968 HB VAL L 132 20.135 22.900 10.486 1.00 0.00 H +ATOM 1969 HG11 VAL L 132 18.502 22.488 8.813 1.00 0.00 H +ATOM 1970 HG12 VAL L 132 17.787 22.753 10.201 1.00 0.00 H +ATOM 1971 HG13 VAL L 132 17.851 23.900 9.111 1.00 0.00 H +ATOM 1972 HG21 VAL L 132 20.726 23.507 8.345 1.00 0.00 H +ATOM 1973 HG22 VAL L 132 20.097 24.943 8.570 1.00 0.00 H +ATOM 1974 HG23 VAL L 132 21.373 24.499 9.396 1.00 0.00 H +ATOM 1975 N VAL L 133 17.531 24.259 12.841 1.00 0.00 N +ATOM 1976 CA VAL L 133 17.005 23.668 14.071 1.00 0.00 C +ATOM 1977 C VAL L 133 15.911 22.663 13.779 1.00 0.00 C +ATOM 1978 O VAL L 133 15.146 22.789 12.822 1.00 0.00 O +ATOM 1979 CB VAL L 133 16.467 24.798 15.006 1.00 0.00 C +ATOM 1980 CG1 VAL L 133 15.863 24.246 16.294 1.00 0.00 C +ATOM 1981 CG2 VAL L 133 17.629 25.697 15.393 1.00 0.00 C +ATOM 1982 H VAL L 133 16.984 24.780 12.430 1.00 0.00 H +ATOM 1983 HA VAL L 133 17.726 23.195 14.515 1.00 0.00 H +ATOM 1984 HB VAL L 133 15.776 25.276 14.521 1.00 0.00 H +ATOM 1985 HG11 VAL L 133 15.543 24.980 16.842 1.00 0.00 H +ATOM 1986 HG12 VAL L 133 15.123 23.657 16.078 1.00 0.00 H +ATOM 1987 HG13 VAL L 133 16.539 23.750 16.782 1.00 0.00 H +ATOM 1988 HG21 VAL L 133 17.311 26.405 15.975 1.00 0.00 H +ATOM 1989 HG22 VAL L 133 18.301 25.175 15.858 1.00 0.00 H +ATOM 1990 HG23 VAL L 133 18.018 26.086 14.594 1.00 0.00 H +ATOM 1991 N CYS L 134 15.846 21.649 14.641 1.00 0.00 N +ATOM 1992 CA CYS L 134 14.836 20.628 14.508 1.00 0.00 C +ATOM 1993 C CYS L 134 14.269 20.156 15.841 1.00 0.00 C +ATOM 1994 O CYS L 134 14.963 19.616 16.703 1.00 0.00 O +ATOM 1995 CB CYS L 134 15.439 19.471 13.754 1.00 0.00 C +ATOM 1996 SG CYS L 134 14.180 18.310 13.196 1.00 0.00 S +ATOM 1997 H CYS L 134 16.381 21.542 15.306 1.00 0.00 H +ATOM 1998 HA CYS L 134 14.085 21.009 14.027 1.00 0.00 H +ATOM 1999 HB2 CYS L 134 15.933 19.805 12.989 1.00 0.00 H +ATOM 2000 HB3 CYS L 134 16.075 19.010 14.323 1.00 0.00 H +ATOM 2001 N PHE L 135 12.966 20.396 16.003 1.00 0.00 N +ATOM 2002 CA PHE L 135 12.244 19.967 17.191 1.00 0.00 C +ATOM 2003 C PHE L 135 11.515 18.653 16.951 1.00 0.00 C +ATOM 2004 O PHE L 135 10.821 18.471 15.953 1.00 0.00 O +ATOM 2005 CB PHE L 135 11.205 20.993 17.613 1.00 0.00 C +ATOM 2006 CG PHE L 135 11.774 22.354 17.984 1.00 0.00 C +ATOM 2007 CD1 PHE L 135 12.663 22.493 19.051 1.00 0.00 C +ATOM 2008 CD2 PHE L 135 11.392 23.476 17.246 1.00 0.00 C +ATOM 2009 CE1 PHE L 135 13.163 23.756 19.371 1.00 0.00 C +ATOM 2010 CE2 PHE L 135 11.898 24.738 17.568 1.00 0.00 C +ATOM 2011 CZ PHE L 135 12.786 24.881 18.634 1.00 0.00 C +ATOM 2012 H PHE L 135 12.481 20.811 15.426 1.00 0.00 H +ATOM 2013 HA PHE L 135 12.910 19.861 17.888 1.00 0.00 H +ATOM 2014 HB2 PHE L 135 10.569 21.108 16.890 1.00 0.00 H +ATOM 2015 HB3 PHE L 135 10.712 20.644 18.372 1.00 0.00 H +ATOM 2016 HD1 PHE L 135 12.921 21.749 19.546 1.00 0.00 H +ATOM 2017 HD2 PHE L 135 10.798 23.383 16.537 1.00 0.00 H +ATOM 2018 HE1 PHE L 135 13.754 23.850 20.083 1.00 0.00 H +ATOM 2019 HE2 PHE L 135 11.643 25.482 17.072 1.00 0.00 H +ATOM 2020 HZ PHE L 135 13.125 25.719 18.852 1.00 0.00 H +ATOM 2021 N LEU L 136 11.715 17.707 17.870 1.00 0.00 N +ATOM 2022 CA LEU L 136 11.044 16.423 17.838 1.00 0.00 C +ATOM 2023 C LEU L 136 10.256 16.362 19.144 1.00 0.00 C +ATOM 2024 O LEU L 136 10.736 15.943 20.195 1.00 0.00 O +ATOM 2025 CB LEU L 136 12.103 15.321 17.733 1.00 0.00 C +ATOM 2026 CG LEU L 136 12.988 15.259 16.475 1.00 0.00 C +ATOM 2027 CD1 LEU L 136 14.134 16.259 16.493 1.00 0.00 C +ATOM 2028 CD2 LEU L 136 13.615 13.914 16.444 1.00 0.00 C +ATOM 2029 H LEU L 136 12.252 17.801 18.535 1.00 0.00 H +ATOM 2030 HA LEU L 136 10.448 16.305 17.082 1.00 0.00 H +ATOM 2031 HB2 LEU L 136 12.690 15.404 18.501 1.00 0.00 H +ATOM 2032 HB3 LEU L 136 11.648 14.468 17.814 1.00 0.00 H +ATOM 2033 HG LEU L 136 12.421 15.456 15.713 1.00 0.00 H +ATOM 2034 HD11 LEU L 136 14.653 16.172 15.678 1.00 0.00 H +ATOM 2035 HD12 LEU L 136 13.777 17.159 16.554 1.00 0.00 H +ATOM 2036 HD13 LEU L 136 14.704 16.085 17.259 1.00 0.00 H +ATOM 2037 HD21 LEU L 136 14.182 13.839 15.661 1.00 0.00 H +ATOM 2038 HD22 LEU L 136 14.150 13.788 17.243 1.00 0.00 H +ATOM 2039 HD23 LEU L 136 12.923 13.235 16.408 1.00 0.00 H +ATOM 2040 N ASN L 137 9.040 16.912 19.039 1.00 0.00 N +ATOM 2041 CA ASN L 137 8.103 17.072 20.140 1.00 0.00 C +ATOM 2042 C ASN L 137 7.109 15.980 20.508 1.00 0.00 C +ATOM 2043 O ASN L 137 6.490 15.319 19.679 1.00 0.00 O +ATOM 2044 CB ASN L 137 7.311 18.354 19.915 1.00 0.00 C +ATOM 2045 CG ASN L 137 8.160 19.607 20.019 1.00 0.00 C +ATOM 2046 OD1 ASN L 137 9.248 19.620 20.597 1.00 0.00 O +ATOM 2047 ND2 ASN L 137 7.672 20.701 19.444 1.00 0.00 N +ATOM 2048 H ASN L 137 8.734 17.211 18.293 1.00 0.00 H +ATOM 2049 HA ASN L 137 8.708 17.056 20.898 1.00 0.00 H +ATOM 2050 HB2 ASN L 137 6.898 18.322 19.038 1.00 0.00 H +ATOM 2051 HB3 ASN L 137 6.593 18.402 20.565 1.00 0.00 H +ATOM 2052 HD21 ASN L 137 8.117 21.436 19.471 1.00 0.00 H +ATOM 2053 HD22 ASN L 137 6.911 20.674 19.045 1.00 0.00 H +ATOM 2054 N ASN L 138 6.947 15.898 21.837 1.00 0.00 N +ATOM 2055 CA ASN L 138 6.067 14.982 22.550 1.00 0.00 C +ATOM 2056 C ASN L 138 6.031 13.519 22.078 1.00 0.00 C +ATOM 2057 O ASN L 138 5.100 13.012 21.455 1.00 0.00 O +ATOM 2058 CB ASN L 138 4.665 15.647 22.564 1.00 0.00 C +ATOM 2059 CG ASN L 138 4.562 16.966 23.352 1.00 0.00 C +ATOM 2060 OD1 ASN L 138 5.109 17.174 24.445 1.00 0.00 O +ATOM 2061 ND2 ASN L 138 3.810 17.920 22.813 1.00 0.00 N +ATOM 2062 H ASN L 138 7.380 16.413 22.373 1.00 0.00 H +ATOM 2063 HA ASN L 138 6.432 14.862 23.441 1.00 0.00 H +ATOM 2064 HB2 ASN L 138 4.395 15.815 21.648 1.00 0.00 H +ATOM 2065 HB3 ASN L 138 4.029 15.016 22.936 1.00 0.00 H +ATOM 2066 HD21 ASN L 138 3.708 18.670 23.222 1.00 0.00 H +ATOM 2067 HD22 ASN L 138 3.425 17.788 22.055 1.00 0.00 H +ATOM 2068 N PHE L 139 7.129 12.839 22.449 1.00 0.00 N +ATOM 2069 CA PHE L 139 7.386 11.428 22.152 1.00 0.00 C +ATOM 2070 C PHE L 139 7.710 10.564 23.366 1.00 0.00 C +ATOM 2071 O PHE L 139 8.302 11.045 24.330 1.00 0.00 O +ATOM 2072 CB PHE L 139 8.567 11.265 21.181 1.00 0.00 C +ATOM 2073 CG PHE L 139 9.942 11.742 21.659 1.00 0.00 C +ATOM 2074 CD1 PHE L 139 10.304 13.085 21.512 1.00 0.00 C +ATOM 2075 CD2 PHE L 139 10.841 10.843 22.249 1.00 0.00 C +ATOM 2076 CE1 PHE L 139 11.558 13.519 21.955 1.00 0.00 C +ATOM 2077 CE2 PHE L 139 12.087 11.288 22.687 1.00 0.00 C +ATOM 2078 CZ PHE L 139 12.449 12.625 22.543 1.00 0.00 C +ATOM 2079 H PHE L 139 7.765 13.206 22.897 1.00 0.00 H +ATOM 2080 HA PHE L 139 6.548 11.125 21.769 1.00 0.00 H +ATOM 2081 HB2 PHE L 139 8.639 10.325 20.951 1.00 0.00 H +ATOM 2082 HB3 PHE L 139 8.352 11.741 20.364 1.00 0.00 H +ATOM 2083 HD1 PHE L 139 9.713 13.687 21.121 1.00 0.00 H +ATOM 2084 HD2 PHE L 139 10.606 9.949 22.348 1.00 0.00 H +ATOM 2085 HE1 PHE L 139 11.798 14.412 21.856 1.00 0.00 H +ATOM 2086 HE2 PHE L 139 12.681 10.688 23.078 1.00 0.00 H +ATOM 2087 HZ PHE L 139 13.281 12.919 22.838 1.00 0.00 H +ATOM 2088 N TYR L 140 7.368 9.275 23.367 1.00 0.00 N +ATOM 2089 CA TYR L 140 7.819 8.435 24.450 1.00 0.00 C +ATOM 2090 C TYR L 140 8.478 7.169 23.941 1.00 0.00 C +ATOM 2091 O TYR L 140 8.031 6.377 23.109 1.00 0.00 O +ATOM 2092 CB TYR L 140 6.691 8.048 25.417 1.00 0.00 C +ATOM 2093 CG TYR L 140 7.260 7.295 26.623 1.00 0.00 C +ATOM 2094 CD1 TYR L 140 7.926 7.973 27.657 1.00 0.00 C +ATOM 2095 CD2 TYR L 140 7.182 5.899 26.646 1.00 0.00 C +ATOM 2096 CE1 TYR L 140 8.514 7.248 28.700 1.00 0.00 C +ATOM 2097 CE2 TYR L 140 7.772 5.180 27.680 1.00 0.00 C +ATOM 2098 CZ TYR L 140 8.432 5.859 28.697 1.00 0.00 C +ATOM 2099 OH TYR L 140 9.009 5.127 29.709 1.00 0.00 O +ATOM 2100 H TYR L 140 6.891 8.886 22.767 1.00 0.00 H +ATOM 2101 HA TYR L 140 8.468 8.970 24.934 1.00 0.00 H +ATOM 2102 HB2 TYR L 140 6.225 8.845 25.716 1.00 0.00 H +ATOM 2103 HB3 TYR L 140 6.040 7.493 24.959 1.00 0.00 H +ATOM 2104 HD1 TYR L 140 7.976 8.902 27.649 1.00 0.00 H +ATOM 2105 HD2 TYR L 140 6.733 5.449 25.967 1.00 0.00 H +ATOM 2106 HE1 TYR L 140 8.955 7.691 29.389 1.00 0.00 H +ATOM 2107 HE2 TYR L 140 7.725 4.251 27.691 1.00 0.00 H +ATOM 2108 HH TYR L 140 9.005 5.577 30.418 1.00 0.00 H +ATOM 2109 N SER L 141 9.533 7.129 24.758 1.00 0.00 N +ATOM 2110 CA SER L 141 10.701 6.290 24.811 1.00 0.00 C +ATOM 2111 C SER L 141 11.628 7.462 24.502 1.00 0.00 C +ATOM 2112 O SER L 141 11.582 8.102 23.448 1.00 0.00 O +ATOM 2113 CB SER L 141 10.751 5.220 23.712 1.00 0.00 C +ATOM 2114 OG SER L 141 10.924 3.951 24.331 1.00 0.00 O +ATOM 2115 H SER L 141 9.570 7.700 25.400 1.00 0.00 H +ATOM 2116 HA SER L 141 10.843 5.748 25.603 1.00 0.00 H +ATOM 2117 HB2 SER L 141 9.933 5.233 23.191 1.00 0.00 H +ATOM 2118 HB3 SER L 141 11.481 5.399 23.099 1.00 0.00 H +ATOM 2119 HG SER L 141 10.829 3.344 23.758 1.00 0.00 H +ATOM 2120 N LYS L 142 12.366 7.848 25.548 1.00 0.00 N +ATOM 2121 CA LYS L 142 13.309 8.962 25.492 1.00 0.00 C +ATOM 2122 C LYS L 142 14.364 8.810 24.395 1.00 0.00 C +ATOM 2123 O LYS L 142 14.788 9.787 23.782 1.00 0.00 O +ATOM 2124 CB LYS L 142 13.973 9.075 26.858 1.00 0.00 C +ATOM 2125 CG LYS L 142 14.604 10.419 27.108 1.00 0.00 C +ATOM 2126 CD LYS L 142 15.320 10.367 28.450 1.00 0.00 C +ATOM 2127 CE LYS L 142 15.911 11.737 28.753 1.00 0.00 C +ATOM 2128 NZ LYS L 142 16.990 11.601 29.709 1.00 0.00 N +ATOM 2129 H LYS L 142 12.330 7.464 26.317 1.00 0.00 H +ATOM 2130 HA LYS L 142 12.818 9.768 25.269 1.00 0.00 H +ATOM 2131 HB2 LYS L 142 13.312 8.903 27.547 1.00 0.00 H +ATOM 2132 HB3 LYS L 142 14.652 8.387 26.938 1.00 0.00 H +ATOM 2133 HG2 LYS L 142 15.230 10.636 26.399 1.00 0.00 H +ATOM 2134 HG3 LYS L 142 13.928 11.114 27.112 1.00 0.00 H +ATOM 2135 HD2 LYS L 142 14.701 10.108 29.150 1.00 0.00 H +ATOM 2136 HD3 LYS L 142 16.021 9.697 28.429 1.00 0.00 H +ATOM 2137 HE2 LYS L 142 16.240 12.145 27.937 1.00 0.00 H +ATOM 2138 HE3 LYS L 142 15.225 12.324 29.107 1.00 0.00 H +ATOM 2139 HZ1 LYS L 142 17.488 12.338 29.701 1.00 0.00 H +ATOM 2140 HZ2 LYS L 142 16.652 11.480 30.523 1.00 0.00 H +ATOM 2141 HZ3 LYS L 142 17.494 10.901 29.491 1.00 0.00 H +ATOM 2142 N ASP L 143 14.784 7.560 24.181 1.00 0.00 N +ATOM 2143 CA ASP L 143 15.702 7.157 23.127 1.00 0.00 C +ATOM 2144 C ASP L 143 15.255 7.552 21.733 1.00 0.00 C +ATOM 2145 O ASP L 143 14.138 7.261 21.300 1.00 0.00 O +ATOM 2146 CB ASP L 143 15.884 5.656 23.140 1.00 0.00 C +ATOM 2147 CG ASP L 143 16.964 5.201 24.100 1.00 0.00 C +ATOM 2148 OD1 ASP L 143 16.730 5.194 25.311 1.00 0.00 O +ATOM 2149 OD2 ASP L 143 18.042 4.855 23.617 1.00 0.00 O +ATOM 2150 H ASP L 143 14.528 6.900 24.670 1.00 0.00 H +ATOM 2151 HA ASP L 143 16.530 7.625 23.318 1.00 0.00 H +ATOM 2152 HB2 ASP L 143 15.044 5.235 23.382 1.00 0.00 H +ATOM 2153 HB3 ASP L 143 16.105 5.354 22.245 1.00 0.00 H +ATOM 2154 N ILE L 144 16.202 8.190 21.042 1.00 0.00 N +ATOM 2155 CA ILE L 144 15.967 8.770 19.732 1.00 0.00 C +ATOM 2156 C ILE L 144 17.281 9.191 19.045 1.00 0.00 C +ATOM 2157 O ILE L 144 18.220 9.708 19.663 1.00 0.00 O +ATOM 2158 CB ILE L 144 14.945 9.952 19.972 1.00 0.00 C +ATOM 2159 CG1 ILE L 144 14.278 10.298 18.660 1.00 0.00 C +ATOM 2160 CG2 ILE L 144 15.629 11.173 20.579 1.00 0.00 C +ATOM 2161 CD1 ILE L 144 12.918 10.999 18.839 1.00 0.00 C +ATOM 2162 H ILE L 144 17.006 8.296 21.329 1.00 0.00 H +ATOM 2163 HA ILE L 144 15.589 8.132 19.107 1.00 0.00 H +ATOM 2164 HB ILE L 144 14.274 9.663 20.610 1.00 0.00 H +ATOM 2165 HG12 ILE L 144 14.867 10.873 18.146 1.00 0.00 H +ATOM 2166 HG13 ILE L 144 14.152 9.487 18.144 1.00 0.00 H +ATOM 2167 HG21 ILE L 144 14.975 11.877 20.713 1.00 0.00 H +ATOM 2168 HG22 ILE L 144 16.024 10.932 21.432 1.00 0.00 H +ATOM 2169 HG23 ILE L 144 16.323 11.487 19.979 1.00 0.00 H +ATOM 2170 HD11 ILE L 144 12.538 11.196 17.968 1.00 0.00 H +ATOM 2171 HD12 ILE L 144 12.316 10.418 19.330 1.00 0.00 H +ATOM 2172 HD13 ILE L 144 13.042 11.825 19.332 1.00 0.00 H +ATOM 2173 N ASN L 145 17.374 8.900 17.742 1.00 0.00 N +ATOM 2174 CA ASN L 145 18.516 9.296 16.935 1.00 0.00 C +ATOM 2175 C ASN L 145 18.019 10.421 16.049 1.00 0.00 C +ATOM 2176 O ASN L 145 16.924 10.364 15.487 1.00 0.00 O +ATOM 2177 CB ASN L 145 19.020 8.137 16.052 1.00 0.00 C +ATOM 2178 CG ASN L 145 20.058 8.483 14.968 1.00 0.00 C +ATOM 2179 OD1 ASN L 145 20.903 9.370 15.116 1.00 0.00 O +ATOM 2180 ND2 ASN L 145 20.040 7.782 13.831 1.00 0.00 N +ATOM 2181 H ASN L 145 16.772 8.466 17.308 1.00 0.00 H +ATOM 2182 HA ASN L 145 19.257 9.562 17.502 1.00 0.00 H +ATOM 2183 HB2 ASN L 145 19.404 7.461 16.632 1.00 0.00 H +ATOM 2184 HB3 ASN L 145 18.253 7.734 15.617 1.00 0.00 H +ATOM 2185 HD21 ASN L 145 20.613 7.951 13.212 1.00 0.00 H +ATOM 2186 HD22 ASN L 145 19.455 7.162 13.718 1.00 0.00 H +ATOM 2187 N VAL L 146 18.823 11.479 15.971 1.00 0.00 N +ATOM 2188 CA VAL L 146 18.527 12.576 15.072 1.00 0.00 C +ATOM 2189 C VAL L 146 19.671 12.568 14.084 1.00 0.00 C +ATOM 2190 O VAL L 146 20.804 12.925 14.412 1.00 0.00 O +ATOM 2191 CB VAL L 146 18.470 13.914 15.827 1.00 0.00 C +ATOM 2192 CG1 VAL L 146 18.215 15.081 14.888 1.00 0.00 C +ATOM 2193 CG2 VAL L 146 17.313 13.853 16.793 1.00 0.00 C +ATOM 2194 H VAL L 146 19.543 11.576 16.432 1.00 0.00 H +ATOM 2195 HA VAL L 146 17.663 12.475 14.644 1.00 0.00 H +ATOM 2196 HB VAL L 146 19.321 14.049 16.272 1.00 0.00 H +ATOM 2197 HG11 VAL L 146 18.185 15.906 15.397 1.00 0.00 H +ATOM 2198 HG12 VAL L 146 18.929 15.131 14.233 1.00 0.00 H +ATOM 2199 HG13 VAL L 146 17.368 14.952 14.433 1.00 0.00 H +ATOM 2200 HG21 VAL L 146 17.256 14.688 17.283 1.00 0.00 H +ATOM 2201 HG22 VAL L 146 16.489 13.709 16.302 1.00 0.00 H +ATOM 2202 HG23 VAL L 146 17.449 13.122 17.416 1.00 0.00 H +ATOM 2203 N LYS L 147 19.380 12.079 12.881 1.00 0.00 N +ATOM 2204 CA LYS L 147 20.377 12.066 11.829 1.00 0.00 C +ATOM 2205 C LYS L 147 20.243 13.329 10.980 1.00 0.00 C +ATOM 2206 O LYS L 147 19.154 13.673 10.520 1.00 0.00 O +ATOM 2207 CB LYS L 147 20.165 10.799 11.003 1.00 0.00 C +ATOM 2208 CG LYS L 147 21.253 10.465 9.994 1.00 0.00 C +ATOM 2209 CD LYS L 147 21.104 9.011 9.554 1.00 0.00 C +ATOM 2210 CE LYS L 147 22.142 8.709 8.492 1.00 0.00 C +ATOM 2211 NZ LYS L 147 22.158 7.307 8.133 1.00 0.00 N +ATOM 2212 H LYS L 147 18.615 11.753 12.660 1.00 0.00 H +ATOM 2213 HA LYS L 147 21.276 12.060 12.193 1.00 0.00 H +ATOM 2214 HB2 LYS L 147 20.074 10.050 11.612 1.00 0.00 H +ATOM 2215 HB3 LYS L 147 19.324 10.882 10.528 1.00 0.00 H +ATOM 2216 HG2 LYS L 147 21.189 11.054 9.226 1.00 0.00 H +ATOM 2217 HG3 LYS L 147 22.128 10.607 10.388 1.00 0.00 H +ATOM 2218 HD2 LYS L 147 21.218 8.418 10.313 1.00 0.00 H +ATOM 2219 HD3 LYS L 147 20.212 8.856 9.205 1.00 0.00 H +ATOM 2220 HE2 LYS L 147 21.960 9.242 7.702 1.00 0.00 H +ATOM 2221 HE3 LYS L 147 23.019 8.970 8.815 1.00 0.00 H +ATOM 2222 HZ1 LYS L 147 22.956 7.095 7.800 1.00 0.00 H +ATOM 2223 HZ2 LYS L 147 21.998 6.813 8.856 1.00 0.00 H +ATOM 2224 HZ3 LYS L 147 21.531 7.150 7.522 1.00 0.00 H +ATOM 2225 N TRP L 148 21.316 14.111 10.844 1.00 0.00 N +ATOM 2226 CA TRP L 148 21.265 15.241 9.935 1.00 0.00 C +ATOM 2227 C TRP L 148 21.821 14.804 8.583 1.00 0.00 C +ATOM 2228 O TRP L 148 22.712 13.955 8.477 1.00 0.00 O +ATOM 2229 CB TRP L 148 22.073 16.412 10.481 1.00 0.00 C +ATOM 2230 CG TRP L 148 21.296 17.247 11.498 1.00 0.00 C +ATOM 2231 CD1 TRP L 148 21.516 17.091 12.840 1.00 0.00 C +ATOM 2232 CD2 TRP L 148 20.351 18.216 11.232 1.00 0.00 C +ATOM 2233 NE1 TRP L 148 20.723 17.956 13.422 1.00 0.00 N +ATOM 2234 CE2 TRP L 148 20.016 18.642 12.519 1.00 0.00 C +ATOM 2235 CE3 TRP L 148 19.729 18.798 10.126 1.00 0.00 C +ATOM 2236 CZ2 TRP L 148 19.071 19.640 12.732 1.00 0.00 C +ATOM 2237 CZ3 TRP L 148 18.780 19.797 10.335 1.00 0.00 C +ATOM 2238 CH2 TRP L 148 18.450 20.219 11.627 1.00 0.00 C +ATOM 2239 H TRP L 148 22.061 14.004 11.259 1.00 0.00 H +ATOM 2240 HA TRP L 148 20.346 15.534 9.837 1.00 0.00 H +ATOM 2241 HB2 TRP L 148 22.882 16.075 10.897 1.00 0.00 H +ATOM 2242 HB3 TRP L 148 22.348 16.981 9.745 1.00 0.00 H +ATOM 2243 HD1 TRP L 148 22.103 16.498 13.251 1.00 0.00 H +ATOM 2244 HE1 TRP L 148 20.665 18.068 14.273 1.00 0.00 H +ATOM 2245 HE3 TRP L 148 19.944 18.524 9.264 1.00 0.00 H +ATOM 2246 HZ2 TRP L 148 18.858 19.915 13.594 1.00 0.00 H +ATOM 2247 HZ3 TRP L 148 18.360 20.189 9.604 1.00 0.00 H +ATOM 2248 HH2 TRP L 148 17.815 20.887 11.749 1.00 0.00 H +ATOM 2249 N LYS L 149 21.205 15.337 7.524 1.00 0.00 N +ATOM 2250 CA LYS L 149 21.613 15.045 6.163 1.00 0.00 C +ATOM 2251 C LYS L 149 21.680 16.338 5.381 1.00 0.00 C +ATOM 2252 O LYS L 149 20.750 17.144 5.381 1.00 0.00 O +ATOM 2253 CB LYS L 149 20.625 14.104 5.482 1.00 0.00 C +ATOM 2254 CG LYS L 149 20.851 12.630 5.810 1.00 0.00 C +ATOM 2255 CD LYS L 149 19.938 11.749 4.974 1.00 0.00 C +ATOM 2256 CE LYS L 149 20.262 10.281 5.207 1.00 0.00 C +ATOM 2257 NZ LYS L 149 19.187 9.445 4.693 1.00 0.00 N +ATOM 2258 H LYS L 149 20.539 15.878 7.583 1.00 0.00 H +ATOM 2259 HA LYS L 149 22.482 14.614 6.188 1.00 0.00 H +ATOM 2260 HB2 LYS L 149 19.724 14.350 5.744 1.00 0.00 H +ATOM 2261 HB3 LYS L 149 20.685 14.226 4.522 1.00 0.00 H +ATOM 2262 HG2 LYS L 149 21.777 12.395 5.643 1.00 0.00 H +ATOM 2263 HG3 LYS L 149 20.684 12.474 6.753 1.00 0.00 H +ATOM 2264 HD2 LYS L 149 19.012 11.923 5.204 1.00 0.00 H +ATOM 2265 HD3 LYS L 149 20.042 11.964 4.034 1.00 0.00 H +ATOM 2266 HE2 LYS L 149 21.097 10.053 4.769 1.00 0.00 H +ATOM 2267 HE3 LYS L 149 20.385 10.116 6.155 1.00 0.00 H +ATOM 2268 HZ1 LYS L 149 19.228 8.641 5.073 1.00 0.00 H +ATOM 2269 HZ2 LYS L 149 18.403 9.822 4.880 1.00 0.00 H +ATOM 2270 HZ3 LYS L 149 19.272 9.360 3.811 1.00 0.00 H +ATOM 2271 N ILE L 150 22.835 16.589 4.775 1.00 0.00 N +ATOM 2272 CA ILE L 150 23.002 17.753 3.932 1.00 0.00 C +ATOM 2273 C ILE L 150 23.364 17.216 2.561 1.00 0.00 C +ATOM 2274 O ILE L 150 24.430 16.629 2.349 1.00 0.00 O +ATOM 2275 CB ILE L 150 24.105 18.665 4.497 1.00 0.00 C +ATOM 2276 CG1 ILE L 150 23.708 19.218 5.868 1.00 0.00 C +ATOM 2277 CG2 ILE L 150 24.327 19.808 3.528 1.00 0.00 C +ATOM 2278 CD1 ILE L 150 24.709 20.217 6.492 1.00 0.00 C +ATOM 2279 H ILE L 150 23.534 16.092 4.843 1.00 0.00 H +ATOM 2280 HA ILE L 150 22.198 18.294 3.888 1.00 0.00 H +ATOM 2281 HB ILE L 150 24.920 18.151 4.606 1.00 0.00 H +ATOM 2282 HG12 ILE L 150 22.846 19.655 5.787 1.00 0.00 H +ATOM 2283 HG13 ILE L 150 23.593 18.474 6.479 1.00 0.00 H +ATOM 2284 HG21 ILE L 150 25.021 20.393 3.871 1.00 0.00 H +ATOM 2285 HG22 ILE L 150 24.599 19.454 2.667 1.00 0.00 H +ATOM 2286 HG23 ILE L 150 23.503 20.310 3.425 1.00 0.00 H +ATOM 2287 HD11 ILE L 150 24.377 20.512 7.354 1.00 0.00 H +ATOM 2288 HD12 ILE L 150 25.569 19.784 6.609 1.00 0.00 H +ATOM 2289 HD13 ILE L 150 24.810 20.983 5.905 1.00 0.00 H +ATOM 2290 N ASP L 151 22.397 17.449 1.660 1.00 0.00 N +ATOM 2291 CA ASP L 151 22.380 16.939 0.294 1.00 0.00 C +ATOM 2292 C ASP L 151 22.523 15.416 0.261 1.00 0.00 C +ATOM 2293 O ASP L 151 23.386 14.820 -0.390 1.00 0.00 O +ATOM 2294 CB ASP L 151 23.501 17.625 -0.530 1.00 0.00 C +ATOM 2295 CG ASP L 151 23.183 19.038 -0.999 1.00 0.00 C +ATOM 2296 OD1 ASP L 151 22.025 19.438 -1.015 1.00 0.00 O +ATOM 2297 OD2 ASP L 151 24.099 19.749 -1.379 1.00 0.00 O +ATOM 2298 H ASP L 151 21.708 17.929 1.843 1.00 0.00 H +ATOM 2299 HA ASP L 151 21.521 17.150 -0.104 1.00 0.00 H +ATOM 2300 HB2 ASP L 151 24.308 17.651 0.007 1.00 0.00 H +ATOM 2301 HB3 ASP L 151 23.694 17.077 -1.307 1.00 0.00 H +ATOM 2302 N GLY L 152 21.650 14.805 1.073 1.00 0.00 N +ATOM 2303 CA GLY L 152 21.569 13.360 1.212 1.00 0.00 C +ATOM 2304 C GLY L 152 22.738 12.707 1.949 1.00 0.00 C +ATOM 2305 O GLY L 152 22.791 11.482 2.061 1.00 0.00 O +ATOM 2306 H GLY L 152 21.085 15.231 1.561 1.00 0.00 H +ATOM 2307 HA2 GLY L 152 20.748 13.141 1.680 1.00 0.00 H +ATOM 2308 HA3 GLY L 152 21.505 12.968 0.327 1.00 0.00 H +ATOM 2309 N SER L 153 23.664 13.502 2.493 1.00 0.00 N +ATOM 2310 CA SER L 153 24.867 12.994 3.134 1.00 0.00 C +ATOM 2311 C SER L 153 24.831 13.222 4.653 1.00 0.00 C +ATOM 2312 O SER L 153 24.531 14.336 5.082 1.00 0.00 O +ATOM 2313 CB SER L 153 26.021 13.719 2.441 1.00 0.00 C +ATOM 2314 OG SER L 153 27.312 13.202 2.717 1.00 0.00 O +ATOM 2315 H SER L 153 23.605 14.360 2.497 1.00 0.00 H +ATOM 2316 HA SER L 153 24.962 12.033 3.040 1.00 0.00 H +ATOM 2317 HB2 SER L 153 25.874 13.688 1.483 1.00 0.00 H +ATOM 2318 HB3 SER L 153 26.000 14.653 2.701 1.00 0.00 H +ATOM 2319 HG SER L 153 27.888 13.650 2.301 1.00 0.00 H +ATOM 2320 N GLU L 154 25.126 12.225 5.511 1.00 0.00 N +ATOM 2321 CA GLU L 154 25.085 12.405 6.971 1.00 0.00 C +ATOM 2322 C GLU L 154 26.119 13.363 7.564 1.00 0.00 C +ATOM 2323 O GLU L 154 27.317 13.262 7.300 1.00 0.00 O +ATOM 2324 CB GLU L 154 25.230 11.040 7.671 1.00 0.00 C +ATOM 2325 CG GLU L 154 25.265 11.091 9.213 1.00 0.00 C +ATOM 2326 CD GLU L 154 25.218 9.757 9.970 1.00 0.00 C +ATOM 2327 OE1 GLU L 154 25.521 8.703 9.402 1.00 0.00 O +ATOM 2328 OE2 GLU L 154 24.864 9.780 11.151 1.00 0.00 O +ATOM 2329 H GLU L 154 25.353 11.434 5.261 1.00 0.00 H +ATOM 2330 HA GLU L 154 24.222 12.818 7.133 1.00 0.00 H +ATOM 2331 HB2 GLU L 154 24.492 10.473 7.397 1.00 0.00 H +ATOM 2332 HB3 GLU L 154 26.045 10.617 7.357 1.00 0.00 H +ATOM 2333 HG2 GLU L 154 26.073 11.557 9.478 1.00 0.00 H +ATOM 2334 HG3 GLU L 154 24.516 11.630 9.511 1.00 0.00 H +ATOM 2335 N ARG L 155 25.638 14.312 8.377 1.00 0.00 N +ATOM 2336 CA ARG L 155 26.494 15.277 9.041 1.00 0.00 C +ATOM 2337 C ARG L 155 26.426 15.056 10.537 1.00 0.00 C +ATOM 2338 O ARG L 155 25.389 15.202 11.193 1.00 0.00 O +ATOM 2339 CB ARG L 155 26.045 16.685 8.703 1.00 0.00 C +ATOM 2340 CG ARG L 155 26.338 17.035 7.254 1.00 0.00 C +ATOM 2341 CD ARG L 155 27.821 17.265 7.019 1.00 0.00 C +ATOM 2342 NE ARG L 155 28.089 17.641 5.637 1.00 0.00 N +ATOM 2343 CZ ARG L 155 28.246 18.914 5.245 1.00 0.00 C +ATOM 2344 NH1 ARG L 155 28.165 19.935 6.103 1.00 0.00 N +ATOM 2345 NH2 ARG L 155 28.521 19.166 3.964 1.00 0.00 N +ATOM 2346 H ARG L 155 24.802 14.407 8.553 1.00 0.00 H +ATOM 2347 HA ARG L 155 27.408 15.161 8.739 1.00 0.00 H +ATOM 2348 HB2 ARG L 155 25.093 16.771 8.871 1.00 0.00 H +ATOM 2349 HB3 ARG L 155 26.494 17.317 9.286 1.00 0.00 H +ATOM 2350 HG2 ARG L 155 26.026 16.319 6.679 1.00 0.00 H +ATOM 2351 HG3 ARG L 155 25.844 17.832 7.007 1.00 0.00 H +ATOM 2352 HD2 ARG L 155 28.140 17.962 7.613 1.00 0.00 H +ATOM 2353 HD3 ARG L 155 28.314 16.459 7.238 1.00 0.00 H +ATOM 2354 HE ARG L 155 28.149 17.019 5.046 1.00 0.00 H +ATOM 2355 HH11 ARG L 155 28.008 19.786 6.935 1.00 0.00 H +ATOM 2356 HH12 ARG L 155 28.270 20.741 5.823 1.00 0.00 H +ATOM 2357 HH21 ARG L 155 28.595 18.517 3.404 1.00 0.00 H +ATOM 2358 HH22 ARG L 155 28.624 19.977 3.698 1.00 0.00 H +ATOM 2359 N GLN L 156 27.597 14.661 11.040 1.00 0.00 N +ATOM 2360 CA GLN L 156 27.768 14.319 12.443 1.00 0.00 C +ATOM 2361 C GLN L 156 28.348 15.409 13.329 1.00 0.00 C +ATOM 2362 O GLN L 156 27.902 15.555 14.472 1.00 0.00 O +ATOM 2363 CB GLN L 156 28.637 13.059 12.543 1.00 0.00 C +ATOM 2364 CG GLN L 156 27.763 11.805 12.641 1.00 0.00 C +ATOM 2365 CD GLN L 156 28.443 10.489 12.275 1.00 0.00 C +ATOM 2366 OE1 GLN L 156 29.021 10.348 11.197 1.00 0.00 O +ATOM 2367 NE2 GLN L 156 28.381 9.469 13.130 1.00 0.00 N +ATOM 2368 H GLN L 156 28.314 14.585 10.571 1.00 0.00 H +ATOM 2369 HA GLN L 156 26.871 14.178 12.785 1.00 0.00 H +ATOM 2370 HB2 GLN L 156 29.215 12.996 11.766 1.00 0.00 H +ATOM 2371 HB3 GLN L 156 29.213 13.119 13.321 1.00 0.00 H +ATOM 2372 HG2 GLN L 156 27.429 11.735 13.549 1.00 0.00 H +ATOM 2373 HG3 GLN L 156 26.993 11.923 12.063 1.00 0.00 H +ATOM 2374 HE21 GLN L 156 27.978 9.564 13.884 1.00 0.00 H +ATOM 2375 HE22 GLN L 156 28.744 8.716 12.928 1.00 0.00 H +ATOM 2376 N ASN L 157 29.317 16.196 12.845 1.00 0.00 N +ATOM 2377 CA ASN L 157 29.919 17.223 13.679 1.00 0.00 C +ATOM 2378 C ASN L 157 29.183 18.556 13.618 1.00 0.00 C +ATOM 2379 O ASN L 157 28.530 18.877 12.624 1.00 0.00 O +ATOM 2380 CB ASN L 157 31.380 17.376 13.255 1.00 0.00 C +ATOM 2381 CG ASN L 157 32.262 16.140 13.459 1.00 0.00 C +ATOM 2382 OD1 ASN L 157 33.458 16.186 13.176 1.00 0.00 O +ATOM 2383 ND2 ASN L 157 31.781 14.995 13.945 1.00 0.00 N +ATOM 2384 H ASN L 157 29.631 16.147 12.046 1.00 0.00 H +ATOM 2385 HA ASN L 157 29.858 16.944 14.606 1.00 0.00 H +ATOM 2386 HB2 ASN L 157 31.404 17.619 12.316 1.00 0.00 H +ATOM 2387 HB3 ASN L 157 31.768 18.115 13.749 1.00 0.00 H +ATOM 2388 HD21 ASN L 157 32.303 14.320 14.051 1.00 0.00 H +ATOM 2389 HD22 ASN L 157 30.949 14.932 14.152 1.00 0.00 H +ATOM 2390 N GLY L 158 29.246 19.335 14.703 1.00 0.00 N +ATOM 2391 CA GLY L 158 28.572 20.627 14.767 1.00 0.00 C +ATOM 2392 C GLY L 158 27.114 20.565 15.227 1.00 0.00 C +ATOM 2393 O GLY L 158 26.387 21.530 14.985 1.00 0.00 O +ATOM 2394 H GLY L 158 29.679 19.127 15.416 1.00 0.00 H +ATOM 2395 HA2 GLY L 158 29.064 21.205 15.370 1.00 0.00 H +ATOM 2396 HA3 GLY L 158 28.604 21.039 13.889 1.00 0.00 H +ATOM 2397 N VAL L 159 26.679 19.463 15.878 1.00 0.00 N +ATOM 2398 CA VAL L 159 25.310 19.277 16.383 1.00 0.00 C +ATOM 2399 C VAL L 159 25.165 19.490 17.907 1.00 0.00 C +ATOM 2400 O VAL L 159 26.051 19.151 18.697 1.00 0.00 O +ATOM 2401 CB VAL L 159 24.807 17.835 15.989 1.00 0.00 C +ATOM 2402 CG1 VAL L 159 23.311 17.680 16.251 1.00 0.00 C +ATOM 2403 CG2 VAL L 159 24.992 17.591 14.496 1.00 0.00 C +ATOM 2404 H VAL L 159 27.190 18.790 16.038 1.00 0.00 H +ATOM 2405 HA VAL L 159 24.764 19.963 15.968 1.00 0.00 H +ATOM 2406 HB VAL L 159 25.323 17.211 16.523 1.00 0.00 H +ATOM 2407 HG11 VAL L 159 23.029 16.786 16.000 1.00 0.00 H +ATOM 2408 HG12 VAL L 159 23.131 17.823 17.193 1.00 0.00 H +ATOM 2409 HG13 VAL L 159 22.821 18.332 15.726 1.00 0.00 H +ATOM 2410 HG21 VAL L 159 24.678 16.701 14.272 1.00 0.00 H +ATOM 2411 HG22 VAL L 159 24.484 18.248 13.995 1.00 0.00 H +ATOM 2412 HG23 VAL L 159 25.932 17.668 14.269 1.00 0.00 H +ATOM 2413 N LEU L 160 24.021 20.058 18.327 1.00 0.00 N +ATOM 2414 CA LEU L 160 23.686 20.326 19.722 1.00 0.00 C +ATOM 2415 C LEU L 160 22.310 19.753 20.067 1.00 0.00 C +ATOM 2416 O LEU L 160 21.272 20.253 19.618 1.00 0.00 O +ATOM 2417 CB LEU L 160 23.694 21.843 19.976 1.00 0.00 C +ATOM 2418 CG LEU L 160 23.494 22.436 21.386 1.00 0.00 C +ATOM 2419 CD1 LEU L 160 24.164 23.796 21.408 1.00 0.00 C +ATOM 2420 CD2 LEU L 160 22.025 22.615 21.752 1.00 0.00 C +ATOM 2421 H LEU L 160 23.403 20.303 17.782 1.00 0.00 H +ATOM 2422 HA LEU L 160 24.349 19.899 20.286 1.00 0.00 H +ATOM 2423 HB2 LEU L 160 24.544 22.177 19.650 1.00 0.00 H +ATOM 2424 HB3 LEU L 160 23.004 22.225 19.411 1.00 0.00 H +ATOM 2425 HG LEU L 160 23.877 21.820 22.030 1.00 0.00 H +ATOM 2426 HD11 LEU L 160 24.055 24.196 22.285 1.00 0.00 H +ATOM 2427 HD12 LEU L 160 25.109 23.695 21.214 1.00 0.00 H +ATOM 2428 HD13 LEU L 160 23.757 24.368 20.739 1.00 0.00 H +ATOM 2429 HD21 LEU L 160 21.957 22.989 22.644 1.00 0.00 H +ATOM 2430 HD22 LEU L 160 21.604 23.215 21.117 1.00 0.00 H +ATOM 2431 HD23 LEU L 160 21.578 21.754 21.728 1.00 0.00 H +ATOM 2432 N ASN L 161 22.308 18.693 20.892 1.00 0.00 N +ATOM 2433 CA ASN L 161 21.080 18.057 21.349 1.00 0.00 C +ATOM 2434 C ASN L 161 20.788 18.316 22.815 1.00 0.00 C +ATOM 2435 O ASN L 161 21.684 18.459 23.647 1.00 0.00 O +ATOM 2436 CB ASN L 161 21.149 16.558 21.142 1.00 0.00 C +ATOM 2437 CG ASN L 161 21.289 16.139 19.687 1.00 0.00 C +ATOM 2438 OD1 ASN L 161 20.959 16.859 18.750 1.00 0.00 O +ATOM 2439 ND2 ASN L 161 21.782 14.930 19.469 1.00 0.00 N +ATOM 2440 H ASN L 161 23.025 18.329 21.198 1.00 0.00 H +ATOM 2441 HA ASN L 161 20.367 18.448 20.821 1.00 0.00 H +ATOM 2442 HB2 ASN L 161 21.901 16.206 21.644 1.00 0.00 H +ATOM 2443 HB3 ASN L 161 20.348 16.153 21.510 1.00 0.00 H +ATOM 2444 HD21 ASN L 161 21.874 14.642 18.664 1.00 0.00 H +ATOM 2445 HD22 ASN L 161 22.010 14.433 20.132 1.00 0.00 H +ATOM 2446 N SER L 162 19.495 18.308 23.131 1.00 0.00 N +ATOM 2447 CA SER L 162 19.000 18.624 24.463 1.00 0.00 C +ATOM 2448 C SER L 162 17.580 18.130 24.537 1.00 0.00 C +ATOM 2449 O SER L 162 16.749 18.431 23.684 1.00 0.00 O +ATOM 2450 CB SER L 162 19.019 20.132 24.694 1.00 0.00 C +ATOM 2451 OG SER L 162 18.252 20.549 25.801 1.00 0.00 O +ATOM 2452 H SER L 162 18.874 18.116 22.568 1.00 0.00 H +ATOM 2453 HA SER L 162 19.558 18.206 25.137 1.00 0.00 H +ATOM 2454 HB2 SER L 162 19.937 20.420 24.821 1.00 0.00 H +ATOM 2455 HB3 SER L 162 18.690 20.577 23.897 1.00 0.00 H +ATOM 2456 HG SER L 162 18.671 20.384 26.510 1.00 0.00 H +ATOM 2457 N TRP L 163 17.309 17.323 25.549 1.00 0.00 N +ATOM 2458 CA TRP L 163 15.958 16.851 25.765 1.00 0.00 C +ATOM 2459 C TRP L 163 15.374 17.677 26.886 1.00 0.00 C +ATOM 2460 O TRP L 163 16.101 18.225 27.721 1.00 0.00 O +ATOM 2461 CB TRP L 163 15.921 15.392 26.197 1.00 0.00 C +ATOM 2462 CG TRP L 163 16.342 14.362 25.160 1.00 0.00 C +ATOM 2463 CD1 TRP L 163 15.413 13.488 24.664 1.00 0.00 C +ATOM 2464 CD2 TRP L 163 17.600 14.158 24.638 1.00 0.00 C +ATOM 2465 NE1 TRP L 163 16.070 12.723 23.827 1.00 0.00 N +ATOM 2466 CE2 TRP L 163 17.362 13.080 23.774 1.00 0.00 C +ATOM 2467 CE3 TRP L 163 18.883 14.694 24.737 1.00 0.00 C +ATOM 2468 CZ2 TRP L 163 18.388 12.526 23.008 1.00 0.00 C +ATOM 2469 CZ3 TRP L 163 19.914 14.149 23.975 1.00 0.00 C +ATOM 2470 CH2 TRP L 163 19.668 13.075 23.117 1.00 0.00 C +ATOM 2471 H TRP L 163 17.889 17.040 26.117 1.00 0.00 H +ATOM 2472 HA TRP L 163 15.463 16.932 24.935 1.00 0.00 H +ATOM 2473 HB2 TRP L 163 16.494 15.291 26.974 1.00 0.00 H +ATOM 2474 HB3 TRP L 163 15.018 15.183 26.482 1.00 0.00 H +ATOM 2475 HD1 TRP L 163 14.508 13.446 24.876 1.00 0.00 H +ATOM 2476 HE1 TRP L 163 15.721 12.081 23.374 1.00 0.00 H +ATOM 2477 HE3 TRP L 163 19.049 15.410 25.307 1.00 0.00 H +ATOM 2478 HZ2 TRP L 163 18.224 11.809 22.439 1.00 0.00 H +ATOM 2479 HZ3 TRP L 163 20.772 14.503 24.038 1.00 0.00 H +ATOM 2480 HH2 TRP L 163 20.364 12.721 22.612 1.00 0.00 H +ATOM 2481 N THR L 164 14.051 17.800 26.902 1.00 0.00 N +ATOM 2482 CA THR L 164 13.389 18.417 28.032 1.00 0.00 C +ATOM 2483 C THR L 164 13.283 17.365 29.137 1.00 0.00 C +ATOM 2484 O THR L 164 13.584 16.182 28.936 1.00 0.00 O +ATOM 2485 CB THR L 164 11.974 18.890 27.645 1.00 0.00 C +ATOM 2486 OG1 THR L 164 11.350 17.795 26.988 1.00 0.00 O +ATOM 2487 CG2 THR L 164 11.972 20.111 26.780 1.00 0.00 C +ATOM 2488 H THR L 164 13.527 17.534 26.274 1.00 0.00 H +ATOM 2489 HA THR L 164 13.896 19.189 28.328 1.00 0.00 H +ATOM 2490 HB THR L 164 11.491 19.154 28.443 1.00 0.00 H +ATOM 2491 HG1 THR L 164 11.748 17.083 27.189 1.00 0.00 H +ATOM 2492 HG21 THR L 164 11.058 20.358 26.571 1.00 0.00 H +ATOM 2493 HG22 THR L 164 12.405 20.841 27.250 1.00 0.00 H +ATOM 2494 HG23 THR L 164 12.452 19.926 25.958 1.00 0.00 H +ATOM 2495 N ASP L 165 12.895 17.776 30.345 1.00 0.00 N +ATOM 2496 CA ASP L 165 12.553 16.806 31.378 1.00 0.00 C +ATOM 2497 C ASP L 165 11.175 16.263 30.992 1.00 0.00 C +ATOM 2498 O ASP L 165 10.431 16.911 30.247 1.00 0.00 O +ATOM 2499 CB ASP L 165 12.477 17.465 32.764 1.00 0.00 C +ATOM 2500 CG ASP L 165 13.797 18.018 33.299 1.00 0.00 C +ATOM 2501 OD1 ASP L 165 14.801 17.302 33.303 1.00 0.00 O +ATOM 2502 OD2 ASP L 165 13.810 19.171 33.726 1.00 0.00 O +ATOM 2503 H ASP L 165 12.825 18.600 30.582 1.00 0.00 H +ATOM 2504 HA ASP L 165 13.226 16.110 31.433 1.00 0.00 H +ATOM 2505 HB2 ASP L 165 11.832 18.189 32.727 1.00 0.00 H +ATOM 2506 HB3 ASP L 165 12.136 16.814 33.397 1.00 0.00 H +ATOM 2507 N GLN L 166 10.813 15.069 31.483 1.00 0.00 N +ATOM 2508 CA GLN L 166 9.541 14.438 31.149 1.00 0.00 C +ATOM 2509 C GLN L 166 8.340 15.302 31.502 1.00 0.00 C +ATOM 2510 O GLN L 166 8.298 15.919 32.574 1.00 0.00 O +ATOM 2511 CB GLN L 166 9.430 13.120 31.880 1.00 0.00 C +ATOM 2512 CG GLN L 166 8.457 12.158 31.226 1.00 0.00 C +ATOM 2513 CD GLN L 166 8.378 10.799 31.894 1.00 0.00 C +ATOM 2514 OE1 GLN L 166 8.794 10.610 33.034 1.00 0.00 O +ATOM 2515 NE2 GLN L 166 7.817 9.805 31.220 1.00 0.00 N +ATOM 2516 H GLN L 166 11.303 14.607 32.019 1.00 0.00 H +ATOM 2517 HA GLN L 166 9.532 14.307 30.188 1.00 0.00 H +ATOM 2518 HB2 GLN L 166 10.306 12.706 31.924 1.00 0.00 H +ATOM 2519 HB3 GLN L 166 9.148 13.285 32.793 1.00 0.00 H +ATOM 2520 HG2 GLN L 166 7.574 12.558 31.226 1.00 0.00 H +ATOM 2521 HG3 GLN L 166 8.713 12.036 30.298 1.00 0.00 H +ATOM 2522 HE21 GLN L 166 7.526 9.937 30.422 1.00 0.00 H +ATOM 2523 HE22 GLN L 166 7.744 9.028 31.581 1.00 0.00 H +ATOM 2524 N ASP L 167 7.383 15.356 30.564 1.00 0.00 N +ATOM 2525 CA ASP L 167 6.187 16.157 30.738 1.00 0.00 C +ATOM 2526 C ASP L 167 5.392 15.511 31.859 1.00 0.00 C +ATOM 2527 O ASP L 167 5.072 14.321 31.879 1.00 0.00 O +ATOM 2528 CB ASP L 167 5.339 16.182 29.471 1.00 0.00 C +ATOM 2529 CG ASP L 167 4.448 17.417 29.318 1.00 0.00 C +ATOM 2530 OD1 ASP L 167 3.643 17.705 30.204 1.00 0.00 O +ATOM 2531 OD2 ASP L 167 4.543 18.087 28.285 1.00 0.00 O +ATOM 2532 H ASP L 167 7.418 14.929 29.818 1.00 0.00 H +ATOM 2533 HA ASP L 167 6.430 17.074 30.941 1.00 0.00 H +ATOM 2534 HB2 ASP L 167 5.928 16.126 28.702 1.00 0.00 H +ATOM 2535 HB3 ASP L 167 4.778 15.391 29.457 1.00 0.00 H +ATOM 2536 N SER L 168 5.223 16.390 32.846 1.00 0.00 N +ATOM 2537 CA SER L 168 4.492 16.135 34.075 1.00 0.00 C +ATOM 2538 C SER L 168 3.009 15.804 33.904 1.00 0.00 C +ATOM 2539 O SER L 168 2.393 15.182 34.769 1.00 0.00 O +ATOM 2540 CB SER L 168 4.686 17.376 34.941 1.00 0.00 C +ATOM 2541 OG SER L 168 3.831 17.442 36.073 1.00 0.00 O +ATOM 2542 H SER L 168 5.548 17.186 32.811 1.00 0.00 H +ATOM 2543 HA SER L 168 4.846 15.329 34.482 1.00 0.00 H +ATOM 2544 HB2 SER L 168 5.607 17.405 35.243 1.00 0.00 H +ATOM 2545 HB3 SER L 168 4.542 18.164 34.394 1.00 0.00 H +ATOM 2546 HG SER L 168 3.990 18.145 36.504 1.00 0.00 H +ATOM 2547 N LYS L 169 2.437 16.239 32.780 1.00 0.00 N +ATOM 2548 CA LYS L 169 1.030 16.067 32.467 1.00 0.00 C +ATOM 2549 C LYS L 169 0.778 14.876 31.544 1.00 0.00 C +ATOM 2550 O LYS L 169 -0.138 14.092 31.802 1.00 0.00 O +ATOM 2551 CB LYS L 169 0.504 17.325 31.795 1.00 0.00 C +ATOM 2552 CG LYS L 169 0.762 18.647 32.510 1.00 0.00 C +ATOM 2553 CD LYS L 169 0.332 19.750 31.554 1.00 0.00 C +ATOM 2554 CE LYS L 169 0.347 21.119 32.210 1.00 0.00 C +ATOM 2555 NZ LYS L 169 -0.351 22.065 31.358 1.00 0.00 N +ATOM 2556 H LYS L 169 2.874 16.653 32.166 1.00 0.00 H +ATOM 2557 HA LYS L 169 0.568 15.899 33.304 1.00 0.00 H +ATOM 2558 HB2 LYS L 169 0.894 17.380 30.909 1.00 0.00 H +ATOM 2559 HB3 LYS L 169 -0.454 17.227 31.678 1.00 0.00 H +ATOM 2560 HG2 LYS L 169 0.260 18.694 33.339 1.00 0.00 H +ATOM 2561 HG3 LYS L 169 1.700 18.737 32.741 1.00 0.00 H +ATOM 2562 HD2 LYS L 169 0.922 19.756 30.784 1.00 0.00 H +ATOM 2563 HD3 LYS L 169 -0.561 19.561 31.226 1.00 0.00 H +ATOM 2564 HE2 LYS L 169 -0.078 21.077 33.081 1.00 0.00 H +ATOM 2565 HE3 LYS L 169 1.261 21.410 32.354 1.00 0.00 H +ATOM 2566 HZ1 LYS L 169 0.121 22.817 31.300 1.00 0.00 H +ATOM 2567 HZ2 LYS L 169 -0.452 21.715 30.546 1.00 0.00 H +ATOM 2568 HZ3 LYS L 169 -1.151 22.243 31.705 1.00 0.00 H +ATOM 2569 N ASP L 170 1.570 14.713 30.466 1.00 0.00 N +ATOM 2570 CA ASP L 170 1.346 13.627 29.517 1.00 0.00 C +ATOM 2571 C ASP L 170 2.468 12.603 29.325 1.00 0.00 C +ATOM 2572 O ASP L 170 2.453 11.865 28.338 1.00 0.00 O +ATOM 2573 CB ASP L 170 0.979 14.253 28.156 1.00 0.00 C +ATOM 2574 CG ASP L 170 2.077 15.071 27.477 1.00 0.00 C +ATOM 2575 OD1 ASP L 170 2.985 14.474 26.922 1.00 0.00 O +ATOM 2576 OD2 ASP L 170 2.024 16.300 27.488 1.00 0.00 O +ATOM 2577 H ASP L 170 2.236 15.222 30.275 1.00 0.00 H +ATOM 2578 HA ASP L 170 0.634 13.098 29.910 1.00 0.00 H +ATOM 2579 HB2 ASP L 170 0.712 13.541 27.554 1.00 0.00 H +ATOM 2580 HB3 ASP L 170 0.205 14.824 28.281 1.00 0.00 H +ATOM 2581 N SER L 171 3.446 12.536 30.242 1.00 0.00 N +ATOM 2582 CA SER L 171 4.600 11.626 30.202 1.00 0.00 C +ATOM 2583 C SER L 171 5.523 11.605 28.970 1.00 0.00 C +ATOM 2584 O SER L 171 6.375 10.718 28.858 1.00 0.00 O +ATOM 2585 CB SER L 171 4.131 10.185 30.456 1.00 0.00 C +ATOM 2586 OG SER L 171 3.495 9.999 31.708 1.00 0.00 O +ATOM 2587 H SER L 171 3.453 13.044 30.936 1.00 0.00 H +ATOM 2588 HA SER L 171 5.161 12.006 30.896 1.00 0.00 H +ATOM 2589 HB2 SER L 171 3.518 9.925 29.750 1.00 0.00 H +ATOM 2590 HB3 SER L 171 4.896 9.591 30.401 1.00 0.00 H +ATOM 2591 HG SER L 171 3.261 9.196 31.787 1.00 0.00 H +ATOM 2592 N THR L 172 5.437 12.545 28.018 1.00 0.00 N +ATOM 2593 CA THR L 172 6.340 12.516 26.872 1.00 0.00 C +ATOM 2594 C THR L 172 7.565 13.395 27.066 1.00 0.00 C +ATOM 2595 O THR L 172 7.647 14.232 27.958 1.00 0.00 O +ATOM 2596 CB THR L 172 5.650 12.982 25.571 1.00 0.00 C +ATOM 2597 OG1 THR L 172 5.360 14.366 25.724 1.00 0.00 O +ATOM 2598 CG2 THR L 172 4.417 12.166 25.239 1.00 0.00 C +ATOM 2599 H THR L 172 4.872 13.194 28.021 1.00 0.00 H +ATOM 2600 HA THR L 172 6.608 11.587 26.799 1.00 0.00 H +ATOM 2601 HB THR L 172 6.241 12.844 24.814 1.00 0.00 H +ATOM 2602 HG1 THR L 172 4.877 14.623 25.087 1.00 0.00 H +ATOM 2603 HG21 THR L 172 4.022 12.496 24.417 1.00 0.00 H +ATOM 2604 HG22 THR L 172 4.665 11.235 25.126 1.00 0.00 H +ATOM 2605 HG23 THR L 172 3.773 12.243 25.961 1.00 0.00 H +ATOM 2606 N TYR L 173 8.555 13.176 26.215 1.00 0.00 N +ATOM 2607 CA TYR L 173 9.728 14.027 26.145 1.00 0.00 C +ATOM 2608 C TYR L 173 9.632 14.895 24.909 1.00 0.00 C +ATOM 2609 O TYR L 173 8.803 14.688 24.027 1.00 0.00 O +ATOM 2610 CB TYR L 173 10.992 13.181 26.056 1.00 0.00 C +ATOM 2611 CG TYR L 173 11.239 12.408 27.331 1.00 0.00 C +ATOM 2612 CD1 TYR L 173 11.933 13.036 28.366 1.00 0.00 C +ATOM 2613 CD2 TYR L 173 10.755 11.104 27.476 1.00 0.00 C +ATOM 2614 CE1 TYR L 173 12.145 12.358 29.564 1.00 0.00 C +ATOM 2615 CE2 TYR L 173 10.963 10.419 28.675 1.00 0.00 C +ATOM 2616 CZ TYR L 173 11.657 11.055 29.713 1.00 0.00 C +ATOM 2617 OH TYR L 173 11.858 10.403 30.917 1.00 0.00 O +ATOM 2618 H TYR L 173 8.564 12.522 25.656 1.00 0.00 H +ATOM 2619 HA TYR L 173 9.769 14.576 26.944 1.00 0.00 H +ATOM 2620 HB2 TYR L 173 10.916 12.563 25.312 1.00 0.00 H +ATOM 2621 HB3 TYR L 173 11.753 13.754 25.872 1.00 0.00 H +ATOM 2622 HD1 TYR L 173 12.252 13.903 28.256 1.00 0.00 H +ATOM 2623 HD2 TYR L 173 10.297 10.695 26.778 1.00 0.00 H +ATOM 2624 HE1 TYR L 173 12.607 12.768 30.259 1.00 0.00 H +ATOM 2625 HE2 TYR L 173 10.645 9.552 28.783 1.00 0.00 H +ATOM 2626 HH TYR L 173 11.417 9.688 30.926 1.00 0.00 H +ATOM 2627 N SER L 174 10.459 15.923 24.870 1.00 0.00 N +ATOM 2628 CA SER L 174 10.640 16.718 23.667 1.00 0.00 C +ATOM 2629 C SER L 174 12.151 16.802 23.493 1.00 0.00 C +ATOM 2630 O SER L 174 12.917 16.553 24.431 1.00 0.00 O +ATOM 2631 CB SER L 174 10.029 18.091 23.842 1.00 0.00 C +ATOM 2632 OG SER L 174 8.627 17.944 23.958 1.00 0.00 O +ATOM 2633 H SER L 174 10.933 16.182 25.539 1.00 0.00 H +ATOM 2634 HA SER L 174 10.206 16.329 22.891 1.00 0.00 H +ATOM 2635 HB2 SER L 174 10.390 18.523 24.632 1.00 0.00 H +ATOM 2636 HB3 SER L 174 10.248 18.657 23.085 1.00 0.00 H +ATOM 2637 HG SER L 174 8.434 17.128 24.007 1.00 0.00 H +ATOM 2638 N MET L 175 12.621 17.145 22.296 1.00 0.00 N +ATOM 2639 CA MET L 175 14.042 17.086 22.000 1.00 0.00 C +ATOM 2640 C MET L 175 14.368 18.114 20.930 1.00 0.00 C +ATOM 2641 O MET L 175 13.593 18.310 20.000 1.00 0.00 O +ATOM 2642 CB MET L 175 14.333 15.654 21.555 1.00 0.00 C +ATOM 2643 CG MET L 175 15.756 15.198 21.400 1.00 0.00 C +ATOM 2644 SD MET L 175 16.528 15.622 19.826 1.00 0.00 S +ATOM 2645 CE MET L 175 18.022 14.702 20.062 1.00 0.00 C +ATOM 2646 H MET L 175 12.130 17.414 21.643 1.00 0.00 H +ATOM 2647 HA MET L 175 14.597 17.299 22.767 1.00 0.00 H +ATOM 2648 HB2 MET L 175 13.906 15.060 22.192 1.00 0.00 H +ATOM 2649 HB3 MET L 175 13.891 15.520 20.702 1.00 0.00 H +ATOM 2650 HG2 MET L 175 16.284 15.582 22.117 1.00 0.00 H +ATOM 2651 HG3 MET L 175 15.786 14.235 21.510 1.00 0.00 H +ATOM 2652 HE1 MET L 175 18.594 14.809 19.286 1.00 0.00 H +ATOM 2653 HE2 MET L 175 18.483 15.029 20.850 1.00 0.00 H +ATOM 2654 HE3 MET L 175 17.809 13.763 20.179 1.00 0.00 H +ATOM 2655 N SER L 176 15.504 18.801 21.065 1.00 0.00 N +ATOM 2656 CA SER L 176 15.926 19.813 20.116 1.00 0.00 C +ATOM 2657 C SER L 176 17.381 19.614 19.733 1.00 0.00 C +ATOM 2658 O SER L 176 18.284 19.555 20.566 1.00 0.00 O +ATOM 2659 CB SER L 176 15.729 21.174 20.735 1.00 0.00 C +ATOM 2660 OG SER L 176 16.280 22.237 19.982 1.00 0.00 O +ATOM 2661 H SER L 176 16.051 18.686 21.718 1.00 0.00 H +ATOM 2662 HA SER L 176 15.393 19.740 19.309 1.00 0.00 H +ATOM 2663 HB2 SER L 176 14.779 21.331 20.851 1.00 0.00 H +ATOM 2664 HB3 SER L 176 16.127 21.177 21.620 1.00 0.00 H +ATOM 2665 HG SER L 176 15.937 22.963 20.229 1.00 0.00 H +ATOM 2666 N SER L 177 17.544 19.539 18.412 1.00 0.00 N +ATOM 2667 CA SER L 177 18.818 19.310 17.754 1.00 0.00 C +ATOM 2668 C SER L 177 19.140 20.494 16.850 1.00 0.00 C +ATOM 2669 O SER L 177 18.357 20.843 15.957 1.00 0.00 O +ATOM 2670 CB SER L 177 18.721 18.041 16.927 1.00 0.00 C +ATOM 2671 OG SER L 177 19.948 17.715 16.297 1.00 0.00 O +ATOM 2672 H SER L 177 16.890 19.624 17.860 1.00 0.00 H +ATOM 2673 HA SER L 177 19.522 19.215 18.414 1.00 0.00 H +ATOM 2674 HB2 SER L 177 18.447 17.306 17.497 1.00 0.00 H +ATOM 2675 HB3 SER L 177 18.032 18.149 16.253 1.00 0.00 H +ATOM 2676 HG SER L 177 20.050 16.881 16.297 1.00 0.00 H +ATOM 2677 N THR L 178 20.309 21.103 17.052 1.00 0.00 N +ATOM 2678 CA THR L 178 20.694 22.262 16.267 1.00 0.00 C +ATOM 2679 C THR L 178 22.006 21.984 15.558 1.00 0.00 C +ATOM 2680 O THR L 178 23.012 21.652 16.183 1.00 0.00 O +ATOM 2681 CB THR L 178 20.843 23.507 17.182 1.00 0.00 C +ATOM 2682 OG1 THR L 178 19.570 23.699 17.794 1.00 0.00 O +ATOM 2683 CG2 THR L 178 21.243 24.771 16.437 1.00 0.00 C +ATOM 2684 H THR L 178 20.888 20.857 17.638 1.00 0.00 H +ATOM 2685 HA THR L 178 20.004 22.440 15.609 1.00 0.00 H +ATOM 2686 HB THR L 178 21.556 23.346 17.820 1.00 0.00 H +ATOM 2687 HG1 THR L 178 19.573 24.418 18.228 1.00 0.00 H +ATOM 2688 HG21 THR L 178 21.318 25.507 17.065 1.00 0.00 H +ATOM 2689 HG22 THR L 178 22.097 24.632 15.999 1.00 0.00 H +ATOM 2690 HG23 THR L 178 20.569 24.982 15.772 1.00 0.00 H +ATOM 2691 N LEU L 179 21.969 22.084 14.223 1.00 0.00 N +ATOM 2692 CA LEU L 179 23.164 21.938 13.409 1.00 0.00 C +ATOM 2693 C LEU L 179 23.657 23.318 13.007 1.00 0.00 C +ATOM 2694 O LEU L 179 22.914 24.065 12.381 1.00 0.00 O +ATOM 2695 CB LEU L 179 22.835 21.121 12.177 1.00 0.00 C +ATOM 2696 CG LEU L 179 23.948 20.879 11.160 1.00 0.00 C +ATOM 2697 CD1 LEU L 179 25.053 20.052 11.779 1.00 0.00 C +ATOM 2698 CD2 LEU L 179 23.380 20.154 9.955 1.00 0.00 C +ATOM 2699 H LEU L 179 21.252 22.237 13.774 1.00 0.00 H +ATOM 2700 HA LEU L 179 23.858 21.483 13.911 1.00 0.00 H +ATOM 2701 HB2 LEU L 179 22.509 20.256 12.472 1.00 0.00 H +ATOM 2702 HB3 LEU L 179 22.102 21.559 11.717 1.00 0.00 H +ATOM 2703 HG LEU L 179 24.316 21.733 10.883 1.00 0.00 H +ATOM 2704 HD11 LEU L 179 25.753 19.905 11.124 1.00 0.00 H +ATOM 2705 HD12 LEU L 179 25.420 20.522 12.544 1.00 0.00 H +ATOM 2706 HD13 LEU L 179 24.696 19.197 12.067 1.00 0.00 H +ATOM 2707 HD21 LEU L 179 24.086 19.999 9.308 1.00 0.00 H +ATOM 2708 HD22 LEU L 179 23.007 19.304 10.235 1.00 0.00 H +ATOM 2709 HD23 LEU L 179 22.684 20.695 9.550 1.00 0.00 H +ATOM 2710 N THR L 180 24.882 23.712 13.367 1.00 0.00 N +ATOM 2711 CA THR L 180 25.413 25.015 12.970 1.00 0.00 C +ATOM 2712 C THR L 180 26.574 24.835 11.993 1.00 0.00 C +ATOM 2713 O THR L 180 27.424 23.949 12.119 1.00 0.00 O +ATOM 2714 CB THR L 180 25.882 25.824 14.215 1.00 0.00 C +ATOM 2715 OG1 THR L 180 24.749 25.900 15.066 1.00 0.00 O +ATOM 2716 CG2 THR L 180 26.325 27.251 13.913 1.00 0.00 C +ATOM 2717 H THR L 180 25.420 23.238 13.841 1.00 0.00 H +ATOM 2718 HA THR L 180 24.705 25.512 12.532 1.00 0.00 H +ATOM 2719 HB THR L 180 26.654 25.376 14.595 1.00 0.00 H +ATOM 2720 HG1 THR L 180 24.962 25.652 15.840 1.00 0.00 H +ATOM 2721 HG21 THR L 180 26.600 27.685 14.735 1.00 0.00 H +ATOM 2722 HG22 THR L 180 27.070 27.234 13.292 1.00 0.00 H +ATOM 2723 HG23 THR L 180 25.587 27.743 13.520 1.00 0.00 H +ATOM 2724 N LEU L 181 26.524 25.711 10.983 1.00 0.00 N +ATOM 2725 CA LEU L 181 27.463 25.741 9.869 1.00 0.00 C +ATOM 2726 C LEU L 181 27.934 27.179 9.677 1.00 0.00 C +ATOM 2727 O LEU L 181 27.398 28.088 10.311 1.00 0.00 O +ATOM 2728 CB LEU L 181 26.782 25.298 8.563 1.00 0.00 C +ATOM 2729 CG LEU L 181 25.716 24.189 8.510 1.00 0.00 C +ATOM 2730 CD1 LEU L 181 25.140 24.114 7.113 1.00 0.00 C +ATOM 2731 CD2 LEU L 181 26.321 22.848 8.883 1.00 0.00 C +ATOM 2732 H LEU L 181 25.921 26.322 10.931 1.00 0.00 H +ATOM 2733 HA LEU L 181 28.199 25.141 10.068 1.00 0.00 H +ATOM 2734 HB2 LEU L 181 26.374 26.091 8.182 1.00 0.00 H +ATOM 2735 HB3 LEU L 181 27.492 25.027 7.960 1.00 0.00 H +ATOM 2736 HG LEU L 181 25.014 24.399 9.146 1.00 0.00 H +ATOM 2737 HD11 LEU L 181 24.468 23.416 7.077 1.00 0.00 H +ATOM 2738 HD12 LEU L 181 24.734 24.965 6.884 1.00 0.00 H +ATOM 2739 HD13 LEU L 181 25.848 23.913 6.481 1.00 0.00 H +ATOM 2740 HD21 LEU L 181 25.636 22.162 8.844 1.00 0.00 H +ATOM 2741 HD22 LEU L 181 27.033 22.630 8.261 1.00 0.00 H +ATOM 2742 HD23 LEU L 181 26.681 22.894 9.782 1.00 0.00 H +ATOM 2743 N THR L 182 28.949 27.456 8.838 1.00 0.00 N +ATOM 2744 CA THR L 182 29.246 28.848 8.470 1.00 0.00 C +ATOM 2745 C THR L 182 28.182 29.299 7.479 1.00 0.00 C +ATOM 2746 O THR L 182 27.551 28.453 6.843 1.00 0.00 O +ATOM 2747 CB THR L 182 30.605 29.056 7.754 1.00 0.00 C +ATOM 2748 OG1 THR L 182 30.708 28.041 6.774 1.00 0.00 O +ATOM 2749 CG2 THR L 182 31.784 29.019 8.692 1.00 0.00 C +ATOM 2750 H THR L 182 29.464 26.867 8.481 1.00 0.00 H +ATOM 2751 HA THR L 182 29.269 29.346 9.302 1.00 0.00 H +ATOM 2752 HB THR L 182 30.627 29.941 7.358 1.00 0.00 H +ATOM 2753 HG1 THR L 182 31.409 28.155 6.325 1.00 0.00 H +ATOM 2754 HG21 THR L 182 32.602 29.154 8.189 1.00 0.00 H +ATOM 2755 HG22 THR L 182 31.693 29.721 9.355 1.00 0.00 H +ATOM 2756 HG23 THR L 182 31.817 28.158 9.137 1.00 0.00 H +ATOM 2757 N LYS L 183 27.956 30.606 7.325 1.00 0.00 N +ATOM 2758 CA LYS L 183 27.011 31.116 6.340 1.00 0.00 C +ATOM 2759 C LYS L 183 27.385 30.638 4.933 1.00 0.00 C +ATOM 2760 O LYS L 183 26.522 30.219 4.166 1.00 0.00 O +ATOM 2761 CB LYS L 183 27.012 32.641 6.405 1.00 0.00 C +ATOM 2762 CG LYS L 183 26.172 33.284 5.323 1.00 0.00 C +ATOM 2763 CD LYS L 183 26.362 34.776 5.312 1.00 0.00 C +ATOM 2764 CE LYS L 183 25.742 35.261 4.014 1.00 0.00 C +ATOM 2765 NZ LYS L 183 25.587 36.699 4.029 1.00 0.00 N +ATOM 2766 H LYS L 183 28.346 31.216 7.788 1.00 0.00 H +ATOM 2767 HA LYS L 183 26.123 30.781 6.539 1.00 0.00 H +ATOM 2768 HB2 LYS L 183 26.682 32.922 7.273 1.00 0.00 H +ATOM 2769 HB3 LYS L 183 27.925 32.961 6.331 1.00 0.00 H +ATOM 2770 HG2 LYS L 183 26.415 32.917 4.459 1.00 0.00 H +ATOM 2771 HG3 LYS L 183 25.236 33.074 5.467 1.00 0.00 H +ATOM 2772 HD2 LYS L 183 25.932 35.187 6.078 1.00 0.00 H +ATOM 2773 HD3 LYS L 183 27.303 35.008 5.356 1.00 0.00 H +ATOM 2774 HE2 LYS L 183 26.300 34.999 3.265 1.00 0.00 H +ATOM 2775 HE3 LYS L 183 24.878 34.839 3.885 1.00 0.00 H +ATOM 2776 HZ1 LYS L 183 24.992 36.940 3.413 1.00 0.00 H +ATOM 2777 HZ2 LYS L 183 25.304 36.959 4.832 1.00 0.00 H +ATOM 2778 HZ3 LYS L 183 26.370 37.084 3.852 1.00 0.00 H +ATOM 2779 N ASP L 184 28.683 30.643 4.607 1.00 0.00 N +ATOM 2780 CA ASP L 184 29.152 30.188 3.313 1.00 0.00 C +ATOM 2781 C ASP L 184 29.020 28.680 3.131 1.00 0.00 C +ATOM 2782 O ASP L 184 28.547 28.264 2.079 1.00 0.00 O +ATOM 2783 CB ASP L 184 30.595 30.694 3.165 1.00 0.00 C +ATOM 2784 CG ASP L 184 30.714 32.234 3.143 1.00 0.00 C +ATOM 2785 OD1 ASP L 184 29.712 32.961 3.057 1.00 0.00 O +ATOM 2786 OD2 ASP L 184 31.840 32.725 3.206 1.00 0.00 O +ATOM 2787 H ASP L 184 29.307 30.911 5.134 1.00 0.00 H +ATOM 2788 HA ASP L 184 28.598 30.550 2.604 1.00 0.00 H +ATOM 2789 HB2 ASP L 184 31.128 30.347 3.898 1.00 0.00 H +ATOM 2790 HB3 ASP L 184 30.972 30.337 2.346 1.00 0.00 H +ATOM 2791 N GLU L 185 29.360 27.810 4.087 1.00 0.00 N +ATOM 2792 CA GLU L 185 29.101 26.372 3.962 1.00 0.00 C +ATOM 2793 C GLU L 185 27.627 25.998 3.832 1.00 0.00 C +ATOM 2794 O GLU L 185 27.265 25.037 3.158 1.00 0.00 O +ATOM 2795 CB GLU L 185 29.728 25.674 5.162 1.00 0.00 C +ATOM 2796 CG GLU L 185 29.401 24.207 5.436 1.00 0.00 C +ATOM 2797 CD GLU L 185 29.524 23.245 4.267 1.00 0.00 C +ATOM 2798 OE1 GLU L 185 30.314 23.460 3.347 1.00 0.00 O +ATOM 2799 OE2 GLU L 185 28.789 22.268 4.284 1.00 0.00 O +ATOM 2800 H GLU L 185 29.745 28.036 4.822 1.00 0.00 H +ATOM 2801 HA GLU L 185 29.501 26.079 3.128 1.00 0.00 H +ATOM 2802 HB2 GLU L 185 30.691 25.744 5.068 1.00 0.00 H +ATOM 2803 HB3 GLU L 185 29.482 26.179 5.953 1.00 0.00 H +ATOM 2804 HG2 GLU L 185 29.984 23.895 6.146 1.00 0.00 H +ATOM 2805 HG3 GLU L 185 28.493 24.158 5.773 1.00 0.00 H +ATOM 2806 N TYR L 186 26.765 26.776 4.477 1.00 0.00 N +ATOM 2807 CA TYR L 186 25.327 26.637 4.357 1.00 0.00 C +ATOM 2808 C TYR L 186 24.859 26.948 2.935 1.00 0.00 C +ATOM 2809 O TYR L 186 23.936 26.324 2.409 1.00 0.00 O +ATOM 2810 CB TYR L 186 24.655 27.590 5.349 1.00 0.00 C +ATOM 2811 CG TYR L 186 23.153 27.705 5.149 1.00 0.00 C +ATOM 2812 CD1 TYR L 186 22.353 26.612 5.464 1.00 0.00 C +ATOM 2813 CD2 TYR L 186 22.591 28.862 4.594 1.00 0.00 C +ATOM 2814 CE1 TYR L 186 20.991 26.656 5.219 1.00 0.00 C +ATOM 2815 CE2 TYR L 186 21.213 28.908 4.349 1.00 0.00 C +ATOM 2816 CZ TYR L 186 20.431 27.796 4.666 1.00 0.00 C +ATOM 2817 OH TYR L 186 19.072 27.797 4.429 1.00 0.00 O +ATOM 2818 H TYR L 186 27.008 27.410 5.005 1.00 0.00 H +ATOM 2819 HA TYR L 186 25.081 25.720 4.555 1.00 0.00 H +ATOM 2820 HB2 TYR L 186 24.832 27.284 6.252 1.00 0.00 H +ATOM 2821 HB3 TYR L 186 25.055 28.470 5.264 1.00 0.00 H +ATOM 2822 HD1 TYR L 186 22.733 25.851 5.840 1.00 0.00 H +ATOM 2823 HD2 TYR L 186 23.128 29.593 4.390 1.00 0.00 H +ATOM 2824 HE1 TYR L 186 20.455 25.924 5.425 1.00 0.00 H +ATOM 2825 HE2 TYR L 186 20.824 29.668 3.980 1.00 0.00 H +ATOM 2826 HH TYR L 186 18.688 27.314 4.999 1.00 0.00 H +ATOM 2827 N GLU L 187 25.483 27.956 2.323 1.00 0.00 N +ATOM 2828 CA GLU L 187 25.118 28.363 0.973 1.00 0.00 C +ATOM 2829 C GLU L 187 25.696 27.494 -0.127 1.00 0.00 C +ATOM 2830 O GLU L 187 25.271 27.580 -1.276 1.00 0.00 O +ATOM 2831 CB GLU L 187 25.541 29.799 0.744 1.00 0.00 C +ATOM 2832 CG GLU L 187 24.728 30.778 1.584 1.00 0.00 C +ATOM 2833 CD GLU L 187 25.068 32.249 1.378 1.00 0.00 C +ATOM 2834 OE1 GLU L 187 26.138 32.574 0.857 1.00 0.00 O +ATOM 2835 OE2 GLU L 187 24.245 33.083 1.754 1.00 0.00 O +ATOM 2836 H GLU L 187 26.120 28.415 2.675 1.00 0.00 H +ATOM 2837 HA GLU L 187 24.155 28.262 0.920 1.00 0.00 H +ATOM 2838 HB2 GLU L 187 26.482 29.896 0.958 1.00 0.00 H +ATOM 2839 HB3 GLU L 187 25.439 30.019 -0.195 1.00 0.00 H +ATOM 2840 HG2 GLU L 187 23.787 30.648 1.386 1.00 0.00 H +ATOM 2841 HG3 GLU L 187 24.854 30.560 2.521 1.00 0.00 H +ATOM 2842 N ARG L 188 26.663 26.635 0.191 1.00 0.00 N +ATOM 2843 CA ARG L 188 27.178 25.686 -0.781 1.00 0.00 C +ATOM 2844 C ARG L 188 26.213 24.523 -0.981 1.00 0.00 C +ATOM 2845 O ARG L 188 26.401 23.713 -1.890 1.00 0.00 O +ATOM 2846 CB ARG L 188 28.514 25.122 -0.327 1.00 0.00 C +ATOM 2847 CG ARG L 188 29.595 26.169 -0.314 1.00 0.00 C +ATOM 2848 CD ARG L 188 30.922 25.524 0.034 1.00 0.00 C +ATOM 2849 NE ARG L 188 31.859 26.557 0.440 1.00 0.00 N +ATOM 2850 CZ ARG L 188 32.306 26.635 1.697 1.00 0.00 C +ATOM 2851 NH1 ARG L 188 31.923 25.766 2.633 1.00 0.00 N +ATOM 2852 NH2 ARG L 188 33.120 27.627 2.038 1.00 0.00 N +ATOM 2853 H ARG L 188 27.032 26.589 0.966 1.00 0.00 H +ATOM 2854 HA ARG L 188 27.286 26.166 -1.617 1.00 0.00 H +ATOM 2855 HB2 ARG L 188 28.419 24.745 0.562 1.00 0.00 H +ATOM 2856 HB3 ARG L 188 28.775 24.397 -0.916 1.00 0.00 H +ATOM 2857 HG2 ARG L 188 29.652 26.600 -1.181 1.00 0.00 H +ATOM 2858 HG3 ARG L 188 29.381 26.860 0.332 1.00 0.00 H +ATOM 2859 HD2 ARG L 188 30.804 24.879 0.749 1.00 0.00 H +ATOM 2860 HD3 ARG L 188 31.269 25.039 -0.731 1.00 0.00 H +ATOM 2861 HE ARG L 188 32.132 27.130 -0.140 1.00 0.00 H +ATOM 2862 HH11 ARG L 188 31.374 25.134 2.435 1.00 0.00 H +ATOM 2863 HH12 ARG L 188 32.225 25.837 3.435 1.00 0.00 H +ATOM 2864 HH21 ARG L 188 33.355 28.211 1.452 1.00 0.00 H +ATOM 2865 HH22 ARG L 188 33.413 27.685 2.845 1.00 0.00 H +ATOM 2866 N HIS L 189 25.176 24.408 -0.133 1.00 0.00 N +ATOM 2867 CA HIS L 189 24.213 23.309 -0.213 1.00 0.00 C +ATOM 2868 C HIS L 189 22.757 23.723 -0.309 1.00 0.00 C +ATOM 2869 O HIS L 189 22.416 24.882 -0.072 1.00 0.00 O +ATOM 2870 CB HIS L 189 24.348 22.420 0.984 1.00 0.00 C +ATOM 2871 CG HIS L 189 25.713 21.781 1.041 1.00 0.00 C +ATOM 2872 ND1 HIS L 189 26.225 20.821 0.282 1.00 0.00 N +ATOM 2873 CD2 HIS L 189 26.650 22.141 1.965 1.00 0.00 C +ATOM 2874 CE1 HIS L 189 27.434 20.577 0.710 1.00 0.00 C +ATOM 2875 NE2 HIS L 189 27.669 21.377 1.723 1.00 0.00 N +ATOM 2876 H HIS L 189 25.017 24.967 0.501 1.00 0.00 H +ATOM 2877 HA HIS L 189 24.435 22.858 -1.043 1.00 0.00 H +ATOM 2878 HB2 HIS L 189 24.196 22.936 1.791 1.00 0.00 H +ATOM 2879 HB3 HIS L 189 23.667 21.730 0.956 1.00 0.00 H +ATOM 2880 HD1 HIS L 189 25.831 20.429 -0.375 1.00 0.00 H +ATOM 2881 HD2 HIS L 189 26.574 22.792 2.625 1.00 0.00 H +ATOM 2882 HE1 HIS L 189 28.023 19.949 0.360 1.00 0.00 H +ATOM 2883 HE2 HIS L 189 28.404 21.393 2.169 1.00 0.00 H +ATOM 2884 N ASN L 190 21.922 22.716 -0.615 1.00 0.00 N +ATOM 2885 CA ASN L 190 20.497 22.895 -0.867 1.00 0.00 C +ATOM 2886 C ASN L 190 19.544 22.203 0.094 1.00 0.00 C +ATOM 2887 O ASN L 190 18.668 22.795 0.721 1.00 0.00 O +ATOM 2888 CB ASN L 190 20.105 22.389 -2.262 1.00 0.00 C +ATOM 2889 CG ASN L 190 20.871 22.969 -3.432 1.00 0.00 C +ATOM 2890 OD1 ASN L 190 21.552 22.247 -4.159 1.00 0.00 O +ATOM 2891 ND2 ASN L 190 20.768 24.276 -3.644 1.00 0.00 N +ATOM 2892 H ASN L 190 22.181 21.899 -0.681 1.00 0.00 H +ATOM 2893 HA ASN L 190 20.397 23.854 -0.757 1.00 0.00 H +ATOM 2894 HB2 ASN L 190 20.213 21.425 -2.277 1.00 0.00 H +ATOM 2895 HB3 ASN L 190 19.162 22.571 -2.397 1.00 0.00 H +ATOM 2896 HD21 ASN L 190 21.184 24.639 -4.304 1.00 0.00 H +ATOM 2897 HD22 ASN L 190 20.286 24.760 -3.122 1.00 0.00 H +ATOM 2898 N SER L 191 19.732 20.895 0.173 1.00 0.00 N +ATOM 2899 CA SER L 191 18.857 19.989 0.892 1.00 0.00 C +ATOM 2900 C SER L 191 19.255 19.814 2.356 1.00 0.00 C +ATOM 2901 O SER L 191 20.408 19.501 2.655 1.00 0.00 O +ATOM 2902 CB SER L 191 18.908 18.695 0.094 1.00 0.00 C +ATOM 2903 OG SER L 191 17.995 17.710 0.521 1.00 0.00 O +ATOM 2904 H SER L 191 20.395 20.498 -0.204 1.00 0.00 H +ATOM 2905 HA SER L 191 17.952 20.332 0.954 1.00 0.00 H +ATOM 2906 HB2 SER L 191 18.736 18.897 -0.839 1.00 0.00 H +ATOM 2907 HB3 SER L 191 19.806 18.332 0.145 1.00 0.00 H +ATOM 2908 HG SER L 191 17.983 17.684 1.361 1.00 0.00 H +ATOM 2909 N TYR L 192 18.339 20.063 3.302 1.00 0.00 N +ATOM 2910 CA TYR L 192 18.634 19.900 4.722 1.00 0.00 C +ATOM 2911 C TYR L 192 17.562 19.050 5.361 1.00 0.00 C +ATOM 2912 O TYR L 192 16.382 19.386 5.361 1.00 0.00 O +ATOM 2913 CB TYR L 192 18.696 21.255 5.425 1.00 0.00 C +ATOM 2914 CG TYR L 192 19.937 22.040 5.029 1.00 0.00 C +ATOM 2915 CD1 TYR L 192 19.934 22.830 3.873 1.00 0.00 C +ATOM 2916 CD2 TYR L 192 21.093 21.931 5.802 1.00 0.00 C +ATOM 2917 CE1 TYR L 192 21.095 23.499 3.476 1.00 0.00 C +ATOM 2918 CE2 TYR L 192 22.255 22.601 5.411 1.00 0.00 C +ATOM 2919 CZ TYR L 192 22.250 23.376 4.253 1.00 0.00 C +ATOM 2920 OH TYR L 192 23.418 24.001 3.864 1.00 0.00 O +ATOM 2921 H TYR L 192 17.538 20.328 3.135 1.00 0.00 H +ATOM 2922 HA TYR L 192 19.498 19.468 4.811 1.00 0.00 H +ATOM 2923 HB2 TYR L 192 17.904 21.770 5.206 1.00 0.00 H +ATOM 2924 HB3 TYR L 192 18.690 21.122 6.386 1.00 0.00 H +ATOM 2925 HD1 TYR L 192 19.157 22.910 3.368 1.00 0.00 H +ATOM 2926 HD2 TYR L 192 21.090 21.414 6.575 1.00 0.00 H +ATOM 2927 HE1 TYR L 192 21.099 24.019 2.705 1.00 0.00 H +ATOM 2928 HE2 TYR L 192 23.029 22.530 5.922 1.00 0.00 H +ATOM 2929 HH TYR L 192 24.022 23.840 4.424 1.00 0.00 H +ATOM 2930 N THR L 193 18.021 17.941 5.936 1.00 0.00 N +ATOM 2931 CA THR L 193 17.153 16.901 6.468 1.00 0.00 C +ATOM 2932 C THR L 193 17.419 16.577 7.934 1.00 0.00 C +ATOM 2933 O THR L 193 18.549 16.392 8.387 1.00 0.00 O +ATOM 2934 CB THR L 193 17.333 15.630 5.605 1.00 0.00 C +ATOM 2935 OG1 THR L 193 16.966 15.991 4.281 1.00 0.00 O +ATOM 2936 CG2 THR L 193 16.492 14.457 6.060 1.00 0.00 C +ATOM 2937 H THR L 193 18.859 17.772 6.028 1.00 0.00 H +ATOM 2938 HA THR L 193 16.241 17.229 6.429 1.00 0.00 H +ATOM 2939 HB THR L 193 18.253 15.333 5.678 1.00 0.00 H +ATOM 2940 HG1 THR L 193 16.171 16.261 4.274 1.00 0.00 H +ATOM 2941 HG21 THR L 193 16.653 13.698 5.478 1.00 0.00 H +ATOM 2942 HG22 THR L 193 16.730 14.222 6.971 1.00 0.00 H +ATOM 2943 HG23 THR L 193 15.553 14.698 6.024 1.00 0.00 H +ATOM 2944 N CYS L 194 16.301 16.488 8.644 1.00 0.00 N +ATOM 2945 CA CYS L 194 16.261 16.115 10.040 1.00 0.00 C +ATOM 2946 C CYS L 194 15.457 14.823 10.110 1.00 0.00 C +ATOM 2947 O CYS L 194 14.233 14.775 9.985 1.00 0.00 O +ATOM 2948 CB CYS L 194 15.588 17.214 10.844 1.00 0.00 C +ATOM 2949 SG CYS L 194 15.277 16.738 12.563 1.00 0.00 S +ATOM 2950 H CYS L 194 15.524 16.649 8.312 1.00 0.00 H +ATOM 2951 HA CYS L 194 17.150 15.989 10.408 1.00 0.00 H +ATOM 2952 HB2 CYS L 194 16.146 18.008 10.829 1.00 0.00 H +ATOM 2953 HB3 CYS L 194 14.747 17.450 10.421 1.00 0.00 H +ATOM 2954 N GLU L 195 16.235 13.764 10.295 1.00 0.00 N +ATOM 2955 CA GLU L 195 15.757 12.392 10.353 1.00 0.00 C +ATOM 2956 C GLU L 195 15.577 11.887 11.784 1.00 0.00 C +ATOM 2957 O GLU L 195 16.400 12.166 12.656 1.00 0.00 O +ATOM 2958 CB GLU L 195 16.779 11.612 9.578 1.00 0.00 C +ATOM 2959 CG GLU L 195 16.436 10.226 9.085 1.00 0.00 C +ATOM 2960 CD GLU L 195 17.361 9.777 7.961 1.00 0.00 C +ATOM 2961 OE1 GLU L 195 17.633 10.584 7.072 1.00 0.00 O +ATOM 2962 OE2 GLU L 195 17.800 8.626 7.975 1.00 0.00 O +ATOM 2963 H GLU L 195 17.087 13.828 10.394 1.00 0.00 H +ATOM 2964 HA GLU L 195 14.869 12.299 9.974 1.00 0.00 H +ATOM 2965 HB2 GLU L 195 17.026 12.143 8.805 1.00 0.00 H +ATOM 2966 HB3 GLU L 195 17.570 11.536 10.134 1.00 0.00 H +ATOM 2967 HG2 GLU L 195 16.494 9.598 9.822 1.00 0.00 H +ATOM 2968 HG3 GLU L 195 15.518 10.212 8.773 1.00 0.00 H +ATOM 2969 N ALA L 196 14.536 11.101 12.065 1.00 0.00 N +ATOM 2970 CA ALA L 196 14.271 10.684 13.432 1.00 0.00 C +ATOM 2971 C ALA L 196 14.003 9.201 13.583 1.00 0.00 C +ATOM 2972 O ALA L 196 13.012 8.672 13.078 1.00 0.00 O +ATOM 2973 CB ALA L 196 13.068 11.427 13.983 1.00 0.00 C +ATOM 2974 H ALA L 196 13.979 10.803 11.481 1.00 0.00 H +ATOM 2975 HA ALA L 196 15.081 10.892 13.923 1.00 0.00 H +ATOM 2976 HB1 ALA L 196 12.901 11.141 14.895 1.00 0.00 H +ATOM 2977 HB2 ALA L 196 13.243 12.381 13.971 1.00 0.00 H +ATOM 2978 HB3 ALA L 196 12.290 11.234 13.436 1.00 0.00 H +ATOM 2979 N THR L 197 14.917 8.547 14.307 1.00 0.00 N +ATOM 2980 CA THR L 197 14.861 7.113 14.561 1.00 0.00 C +ATOM 2981 C THR L 197 14.304 6.865 15.963 1.00 0.00 C +ATOM 2982 O THR L 197 14.956 7.126 16.975 1.00 0.00 O +ATOM 2983 CB THR L 197 16.270 6.502 14.446 1.00 0.00 C +ATOM 2984 OG1 THR L 197 16.983 7.182 13.414 1.00 0.00 O +ATOM 2985 CG2 THR L 197 16.186 5.023 14.120 1.00 0.00 C +ATOM 2986 H THR L 197 15.595 8.934 14.667 1.00 0.00 H +ATOM 2987 HA THR L 197 14.282 6.695 13.904 1.00 0.00 H +ATOM 2988 HB THR L 197 16.732 6.602 15.293 1.00 0.00 H +ATOM 2989 HG1 THR L 197 17.526 6.653 13.052 1.00 0.00 H +ATOM 2990 HG21 THR L 197 17.081 4.655 14.051 1.00 0.00 H +ATOM 2991 HG22 THR L 197 15.701 4.563 14.823 1.00 0.00 H +ATOM 2992 HG23 THR L 197 15.722 4.903 13.277 1.00 0.00 H +ATOM 2993 N HIS L 198 13.088 6.316 16.009 1.00 0.00 N +ATOM 2994 CA HIS L 198 12.358 6.070 17.246 1.00 0.00 C +ATOM 2995 C HIS L 198 11.702 4.696 17.164 1.00 0.00 C +ATOM 2996 O HIS L 198 11.493 4.171 16.073 1.00 0.00 O +ATOM 2997 CB HIS L 198 11.319 7.177 17.413 1.00 0.00 C +ATOM 2998 CG HIS L 198 10.638 7.226 18.771 1.00 0.00 C +ATOM 2999 ND1 HIS L 198 11.173 7.323 19.981 1.00 0.00 N +ATOM 3000 CD2 HIS L 198 9.280 7.174 18.933 1.00 0.00 C +ATOM 3001 CE1 HIS L 198 10.193 7.324 20.847 1.00 0.00 C +ATOM 3002 NE2 HIS L 198 9.057 7.234 20.211 1.00 0.00 N +ATOM 3003 H HIS L 198 12.659 6.072 15.305 1.00 0.00 H +ATOM 3004 HA HIS L 198 12.949 6.077 18.015 1.00 0.00 H +ATOM 3005 HB2 HIS L 198 11.749 8.031 17.252 1.00 0.00 H +ATOM 3006 HB3 HIS L 198 10.639 7.068 16.730 1.00 0.00 H +ATOM 3007 HD1 HIS L 198 12.012 7.376 20.163 1.00 0.00 H +ATOM 3008 HD2 HIS L 198 8.642 7.109 18.260 1.00 0.00 H +ATOM 3009 HE1 HIS L 198 10.290 7.380 21.770 1.00 0.00 H +ATOM 3010 HE2 HIS L 198 8.281 7.217 20.581 1.00 0.00 H +ATOM 3011 N LYS L 199 11.333 4.105 18.302 1.00 0.00 N +ATOM 3012 CA LYS L 199 10.801 2.746 18.362 1.00 0.00 C +ATOM 3013 C LYS L 199 9.432 2.557 17.711 1.00 0.00 C +ATOM 3014 O LYS L 199 9.110 1.474 17.219 1.00 0.00 O +ATOM 3015 CB LYS L 199 10.773 2.346 19.837 1.00 0.00 C +ATOM 3016 CG LYS L 199 10.697 0.853 20.145 1.00 0.00 C +ATOM 3017 CD LYS L 199 10.909 0.704 21.642 1.00 0.00 C +ATOM 3018 CE LYS L 199 9.609 0.365 22.310 1.00 0.00 C +ATOM 3019 NZ LYS L 199 9.665 0.591 23.745 1.00 0.00 N +ATOM 3020 H LYS L 199 11.386 4.489 19.070 1.00 0.00 H +ATOM 3021 HA LYS L 199 11.381 2.172 17.838 1.00 0.00 H +ATOM 3022 HB2 LYS L 199 11.569 2.702 20.262 1.00 0.00 H +ATOM 3023 HB3 LYS L 199 10.012 2.779 20.253 1.00 0.00 H +ATOM 3024 HG2 LYS L 199 9.837 0.490 19.881 1.00 0.00 H +ATOM 3025 HG3 LYS L 199 11.374 0.365 19.651 1.00 0.00 H +ATOM 3026 HD2 LYS L 199 11.563 0.009 21.817 1.00 0.00 H +ATOM 3027 HD3 LYS L 199 11.266 1.528 22.010 1.00 0.00 H +ATOM 3028 HE2 LYS L 199 8.898 0.901 21.925 1.00 0.00 H +ATOM 3029 HE3 LYS L 199 9.389 -0.564 22.137 1.00 0.00 H +ATOM 3030 HZ1 LYS L 199 8.839 0.608 24.076 1.00 0.00 H +ATOM 3031 HZ2 LYS L 199 10.125 -0.066 24.131 1.00 0.00 H +ATOM 3032 HZ3 LYS L 199 10.065 1.369 23.908 1.00 0.00 H +ATOM 3033 N THR L 200 8.642 3.638 17.669 1.00 0.00 N +ATOM 3034 CA THR L 200 7.294 3.642 17.101 1.00 0.00 C +ATOM 3035 C THR L 200 7.176 3.517 15.583 1.00 0.00 C +ATOM 3036 O THR L 200 6.073 3.299 15.077 1.00 0.00 O +ATOM 3037 CB THR L 200 6.559 4.923 17.525 1.00 0.00 C +ATOM 3038 OG1 THR L 200 7.320 6.011 17.012 1.00 0.00 O +ATOM 3039 CG2 THR L 200 6.369 5.018 19.028 1.00 0.00 C +ATOM 3040 H THR L 200 8.884 4.403 17.977 1.00 0.00 H +ATOM 3041 HA THR L 200 6.898 2.831 17.457 1.00 0.00 H +ATOM 3042 HB THR L 200 5.658 4.930 17.166 1.00 0.00 H +ATOM 3043 HG1 THR L 200 6.935 6.328 16.336 1.00 0.00 H +ATOM 3044 HG21 THR L 200 5.902 5.840 19.244 1.00 0.00 H +ATOM 3045 HG22 THR L 200 5.848 4.260 19.337 1.00 0.00 H +ATOM 3046 HG23 THR L 200 7.235 5.014 19.465 1.00 0.00 H +ATOM 3047 N SER L 201 8.273 3.706 14.838 1.00 0.00 N +ATOM 3048 CA SER L 201 8.260 3.538 13.395 1.00 0.00 C +ATOM 3049 C SER L 201 9.441 2.680 12.962 1.00 0.00 C +ATOM 3050 O SER L 201 10.514 2.710 13.574 1.00 0.00 O +ATOM 3051 CB SER L 201 8.341 4.898 12.710 1.00 0.00 C +ATOM 3052 OG SER L 201 7.986 4.804 11.332 1.00 0.00 O +ATOM 3053 H SER L 201 9.037 3.934 15.161 1.00 0.00 H +ATOM 3054 HA SER L 201 7.433 3.100 13.139 1.00 0.00 H +ATOM 3055 HB2 SER L 201 7.750 5.524 13.157 1.00 0.00 H +ATOM 3056 HB3 SER L 201 9.241 5.251 12.791 1.00 0.00 H +ATOM 3057 HG SER L 201 8.037 5.564 10.977 1.00 0.00 H +ATOM 3058 N THR L 202 9.242 1.873 11.913 1.00 0.00 N +ATOM 3059 CA THR L 202 10.325 1.059 11.363 1.00 0.00 C +ATOM 3060 C THR L 202 11.089 1.779 10.247 1.00 0.00 C +ATOM 3061 O THR L 202 12.029 1.245 9.656 1.00 0.00 O +ATOM 3062 CB THR L 202 9.770 -0.293 10.833 1.00 0.00 C +ATOM 3063 OG1 THR L 202 8.715 -0.020 9.928 1.00 0.00 O +ATOM 3064 CG2 THR L 202 9.281 -1.177 11.954 1.00 0.00 C +ATOM 3065 H THR L 202 8.488 1.785 11.509 1.00 0.00 H +ATOM 3066 HA THR L 202 10.950 0.895 12.086 1.00 0.00 H +ATOM 3067 HB THR L 202 10.485 -0.772 10.386 1.00 0.00 H +ATOM 3068 HG1 THR L 202 8.317 -0.735 9.737 1.00 0.00 H +ATOM 3069 HG21 THR L 202 8.943 -2.009 11.587 1.00 0.00 H +ATOM 3070 HG22 THR L 202 10.014 -1.366 12.561 1.00 0.00 H +ATOM 3071 HG23 THR L 202 8.571 -0.725 12.436 1.00 0.00 H +ATOM 3072 N SER L 203 10.675 3.010 9.940 1.00 0.00 N +ATOM 3073 CA SER L 203 11.342 3.850 8.961 1.00 0.00 C +ATOM 3074 C SER L 203 11.270 5.304 9.442 1.00 0.00 C +ATOM 3075 O SER L 203 10.196 5.748 9.869 1.00 0.00 O +ATOM 3076 CB SER L 203 10.659 3.686 7.596 1.00 0.00 C +ATOM 3077 OG SER L 203 9.239 3.741 7.658 1.00 0.00 O +ATOM 3078 H SER L 203 9.989 3.380 10.303 1.00 0.00 H +ATOM 3079 HA SER L 203 12.272 3.593 8.864 1.00 0.00 H +ATOM 3080 HB2 SER L 203 10.976 4.381 6.999 1.00 0.00 H +ATOM 3081 HB3 SER L 203 10.925 2.837 7.210 1.00 0.00 H +ATOM 3082 HG SER L 203 9.005 4.184 8.332 1.00 0.00 H +ATOM 3083 N PRO L 204 12.378 6.074 9.414 1.00 0.00 N +ATOM 3084 CA PRO L 204 12.497 7.399 10.021 1.00 0.00 C +ATOM 3085 C PRO L 204 11.426 8.433 9.686 1.00 0.00 C +ATOM 3086 O PRO L 204 10.890 8.456 8.575 1.00 0.00 O +ATOM 3087 CB PRO L 204 13.878 7.846 9.614 1.00 0.00 C +ATOM 3088 CG PRO L 204 14.657 6.561 9.509 1.00 0.00 C +ATOM 3089 CD PRO L 204 13.645 5.691 8.794 1.00 0.00 C +ATOM 3090 HA PRO L 204 12.356 7.327 10.978 1.00 0.00 H +ATOM 3091 HB2 PRO L 204 13.863 8.323 8.769 1.00 0.00 H +ATOM 3092 HB3 PRO L 204 14.266 8.445 10.271 1.00 0.00 H +ATOM 3093 HG2 PRO L 204 15.478 6.666 9.003 1.00 0.00 H +ATOM 3094 HG3 PRO L 204 14.903 6.205 10.377 1.00 0.00 H +ATOM 3095 HD2 PRO L 204 13.641 5.857 7.838 1.00 0.00 H +ATOM 3096 HD3 PRO L 204 13.833 4.747 8.917 1.00 0.00 H +ATOM 3097 N ILE L 205 11.068 9.260 10.677 1.00 0.00 N +ATOM 3098 CA ILE L 205 10.127 10.353 10.470 1.00 0.00 C +ATOM 3099 C ILE L 205 11.054 11.505 10.073 1.00 0.00 C +ATOM 3100 O ILE L 205 11.825 12.036 10.875 1.00 0.00 O +ATOM 3101 CB ILE L 205 9.356 10.627 11.788 1.00 0.00 C +ATOM 3102 CG1 ILE L 205 8.679 9.352 12.284 1.00 0.00 C +ATOM 3103 CG2 ILE L 205 8.287 11.683 11.540 1.00 0.00 C +ATOM 3104 CD1 ILE L 205 8.048 9.463 13.685 1.00 0.00 C +ATOM 3105 H ILE L 205 11.366 9.198 11.482 1.00 0.00 H +ATOM 3106 HA ILE L 205 9.441 10.190 9.804 1.00 0.00 H +ATOM 3107 HB ILE L 205 9.987 10.937 12.457 1.00 0.00 H +ATOM 3108 HG12 ILE L 205 7.989 9.099 11.651 1.00 0.00 H +ATOM 3109 HG13 ILE L 205 9.333 8.635 12.293 1.00 0.00 H +ATOM 3110 HG21 ILE L 205 7.804 11.855 12.364 1.00 0.00 H +ATOM 3111 HG22 ILE L 205 8.706 12.503 11.234 1.00 0.00 H +ATOM 3112 HG23 ILE L 205 7.669 11.365 10.864 1.00 0.00 H +ATOM 3113 HD11 ILE L 205 7.641 8.616 13.925 1.00 0.00 H +ATOM 3114 HD12 ILE L 205 8.735 9.686 14.333 1.00 0.00 H +ATOM 3115 HD13 ILE L 205 7.370 10.157 13.681 1.00 0.00 H +ATOM 3116 N VAL L 206 11.005 11.843 8.779 1.00 0.00 N +ATOM 3117 CA VAL L 206 11.932 12.789 8.167 1.00 0.00 C +ATOM 3118 C VAL L 206 11.331 14.153 7.821 1.00 0.00 C +ATOM 3119 O VAL L 206 10.209 14.228 7.317 1.00 0.00 O +ATOM 3120 CB VAL L 206 12.493 12.070 6.915 1.00 0.00 C +ATOM 3121 CG1 VAL L 206 13.419 12.971 6.131 1.00 0.00 C +ATOM 3122 CG2 VAL L 206 13.289 10.859 7.350 1.00 0.00 C +ATOM 3123 H VAL L 206 10.425 11.523 8.231 1.00 0.00 H +ATOM 3124 HA VAL L 206 12.624 13.019 8.806 1.00 0.00 H +ATOM 3125 HB VAL L 206 11.741 11.818 6.356 1.00 0.00 H +ATOM 3126 HG11 VAL L 206 13.754 12.495 5.355 1.00 0.00 H +ATOM 3127 HG12 VAL L 206 12.935 13.760 5.842 1.00 0.00 H +ATOM 3128 HG13 VAL L 206 14.164 13.237 6.693 1.00 0.00 H +ATOM 3129 HG21 VAL L 206 13.642 10.406 6.568 1.00 0.00 H +ATOM 3130 HG22 VAL L 206 14.022 11.141 7.919 1.00 0.00 H +ATOM 3131 HG23 VAL L 206 12.713 10.253 7.842 1.00 0.00 H +ATOM 3132 N LYS L 207 12.057 15.253 8.074 1.00 0.00 N +ATOM 3133 CA LYS L 207 11.599 16.588 7.698 1.00 0.00 C +ATOM 3134 C LYS L 207 12.728 17.354 7.041 1.00 0.00 C +ATOM 3135 O LYS L 207 13.832 17.432 7.568 1.00 0.00 O +ATOM 3136 CB LYS L 207 11.119 17.415 8.899 1.00 0.00 C +ATOM 3137 CG LYS L 207 9.776 16.977 9.463 1.00 0.00 C +ATOM 3138 CD LYS L 207 8.629 17.083 8.478 1.00 0.00 C +ATOM 3139 CE LYS L 207 7.432 16.407 9.115 1.00 0.00 C +ATOM 3140 NZ LYS L 207 6.265 16.486 8.260 1.00 0.00 N +ATOM 3141 H LYS L 207 12.822 15.240 8.466 1.00 0.00 H +ATOM 3142 HA LYS L 207 10.853 16.457 7.092 1.00 0.00 H +ATOM 3143 HB2 LYS L 207 11.786 17.363 9.602 1.00 0.00 H +ATOM 3144 HB3 LYS L 207 11.059 18.346 8.634 1.00 0.00 H +ATOM 3145 HG2 LYS L 207 9.847 16.058 9.765 1.00 0.00 H +ATOM 3146 HG3 LYS L 207 9.572 17.517 10.243 1.00 0.00 H +ATOM 3147 HD2 LYS L 207 8.433 18.012 8.279 1.00 0.00 H +ATOM 3148 HD3 LYS L 207 8.858 16.655 7.638 1.00 0.00 H +ATOM 3149 HE2 LYS L 207 7.641 15.477 9.295 1.00 0.00 H +ATOM 3150 HE3 LYS L 207 7.239 16.825 9.969 1.00 0.00 H +ATOM 3151 HZ1 LYS L 207 5.530 16.370 8.749 1.00 0.00 H +ATOM 3152 HZ2 LYS L 207 6.237 17.285 7.868 1.00 0.00 H +ATOM 3153 HZ3 LYS L 207 6.310 15.852 7.637 1.00 0.00 H +ATOM 3154 N SER L 208 12.402 17.969 5.898 1.00 0.00 N +ATOM 3155 CA SER L 208 13.373 18.650 5.051 1.00 0.00 C +ATOM 3156 C SER L 208 12.967 20.040 4.602 1.00 0.00 C +ATOM 3157 O SER L 208 11.827 20.472 4.780 1.00 0.00 O +ATOM 3158 CB SER L 208 13.636 17.863 3.768 1.00 0.00 C +ATOM 3159 OG SER L 208 14.066 16.528 3.963 1.00 0.00 O +ATOM 3160 H SER L 208 11.598 17.999 5.594 1.00 0.00 H +ATOM 3161 HA SER L 208 14.155 18.717 5.621 1.00 0.00 H +ATOM 3162 HB2 SER L 208 12.823 17.853 3.238 1.00 0.00 H +ATOM 3163 HB3 SER L 208 14.307 18.332 3.248 1.00 0.00 H +ATOM 3164 HG SER L 208 14.319 16.205 3.230 1.00 0.00 H +ATOM 3165 N PHE L 209 13.953 20.753 4.049 1.00 0.00 N +ATOM 3166 CA PHE L 209 13.691 21.960 3.276 1.00 0.00 C +ATOM 3167 C PHE L 209 14.775 22.092 2.211 1.00 0.00 C +ATOM 3168 O PHE L 209 15.901 21.615 2.384 1.00 0.00 O +ATOM 3169 CB PHE L 209 13.662 23.241 4.156 1.00 0.00 C +ATOM 3170 CG PHE L 209 14.941 23.774 4.796 1.00 0.00 C +ATOM 3171 CD1 PHE L 209 15.779 24.647 4.083 1.00 0.00 C +ATOM 3172 CD2 PHE L 209 15.256 23.407 6.108 1.00 0.00 C +ATOM 3173 CE1 PHE L 209 16.932 25.151 4.686 1.00 0.00 C +ATOM 3174 CE2 PHE L 209 16.411 23.916 6.703 1.00 0.00 C +ATOM 3175 CZ PHE L 209 17.249 24.786 5.996 1.00 0.00 C +ATOM 3176 H PHE L 209 14.786 20.548 4.114 1.00 0.00 H +ATOM 3177 HA PHE L 209 12.812 21.877 2.874 1.00 0.00 H +ATOM 3178 HB2 PHE L 209 13.297 23.955 3.610 1.00 0.00 H +ATOM 3179 HB3 PHE L 209 13.029 23.081 4.873 1.00 0.00 H +ATOM 3180 HD1 PHE L 209 15.566 24.889 3.211 1.00 0.00 H +ATOM 3181 HD2 PHE L 209 14.701 22.829 6.580 1.00 0.00 H +ATOM 3182 HE1 PHE L 209 17.489 25.729 4.216 1.00 0.00 H +ATOM 3183 HE2 PHE L 209 16.625 23.675 7.575 1.00 0.00 H +ATOM 3184 HZ PHE L 209 18.017 25.121 6.399 1.00 0.00 H +ATOM 3185 N ASN L 210 14.428 22.704 1.077 1.00 0.00 N +ATOM 3186 CA ASN L 210 15.392 22.894 0.012 1.00 0.00 C +ATOM 3187 C ASN L 210 15.594 24.397 -0.124 1.00 0.00 C +ATOM 3188 O ASN L 210 14.635 25.171 -0.202 1.00 0.00 O +ATOM 3189 CB ASN L 210 14.851 22.281 -1.288 1.00 0.00 C +ATOM 3190 CG ASN L 210 15.922 21.937 -2.322 1.00 0.00 C +ATOM 3191 OD1 ASN L 210 16.866 22.686 -2.569 1.00 0.00 O +ATOM 3192 ND2 ASN L 210 15.811 20.782 -2.974 1.00 0.00 N +ATOM 3193 H ASN L 210 13.642 23.012 0.912 1.00 0.00 H +ATOM 3194 HA ASN L 210 16.237 22.458 0.204 1.00 0.00 H +ATOM 3195 HB2 ASN L 210 14.357 21.475 -1.071 1.00 0.00 H +ATOM 3196 HB3 ASN L 210 14.221 22.901 -1.687 1.00 0.00 H +ATOM 3197 HD21 ASN L 210 16.397 20.563 -3.564 1.00 0.00 H +ATOM 3198 HD22 ASN L 210 15.153 20.255 -2.805 1.00 0.00 H +ATOM 3199 N ARG L 211 16.873 24.799 -0.153 1.00 0.00 N +ATOM 3200 CA ARG L 211 17.265 26.201 -0.205 1.00 0.00 C +ATOM 3201 C ARG L 211 16.930 26.854 -1.518 1.00 0.00 C +ATOM 3202 O ARG L 211 16.269 27.894 -1.557 1.00 0.00 O +ATOM 3203 CB ARG L 211 18.745 26.396 -0.028 1.00 0.00 C +ATOM 3204 CG ARG L 211 19.216 26.404 1.385 1.00 0.00 C +ATOM 3205 CD ARG L 211 20.625 26.934 1.334 1.00 0.00 C +ATOM 3206 NE ARG L 211 20.716 28.350 1.010 1.00 0.00 N +ATOM 3207 CZ ARG L 211 21.447 28.773 -0.021 1.00 0.00 C +ATOM 3208 NH1 ARG L 211 22.105 27.900 -0.799 1.00 0.00 N +ATOM 3209 NH2 ARG L 211 21.571 30.089 -0.222 1.00 0.00 N +ATOM 3210 H ARG L 211 17.538 24.254 -0.143 1.00 0.00 H +ATOM 3211 HA ARG L 211 16.767 26.604 0.523 1.00 0.00 H +ATOM 3212 HB2 ARG L 211 19.210 25.691 -0.505 1.00 0.00 H +ATOM 3213 HB3 ARG L 211 18.999 27.235 -0.444 1.00 0.00 H +ATOM 3214 HG2 ARG L 211 18.651 26.965 1.939 1.00 0.00 H +ATOM 3215 HG3 ARG L 211 19.191 25.513 1.767 1.00 0.00 H +ATOM 3216 HD2 ARG L 211 21.049 26.781 2.193 1.00 0.00 H +ATOM 3217 HD3 ARG L 211 21.127 26.429 0.675 1.00 0.00 H +ATOM 3218 HE ARG L 211 20.292 28.923 1.491 1.00 0.00 H +ATOM 3219 HH11 ARG L 211 22.058 27.057 -0.635 1.00 0.00 H +ATOM 3220 HH12 ARG L 211 22.574 28.183 -1.462 1.00 0.00 H +ATOM 3221 HH21 ARG L 211 21.183 30.643 0.309 1.00 0.00 H +ATOM 3222 HH22 ARG L 211 22.039 30.381 -0.882 1.00 0.00 H +ATOM 3223 N ASN L 212 17.437 26.229 -2.587 1.00 0.00 N +ATOM 3224 CA ASN L 212 17.147 26.680 -3.930 1.00 0.00 C +ATOM 3225 C ASN L 212 15.815 26.093 -4.407 1.00 0.00 C +ATOM 3226 O ASN L 212 15.710 25.245 -5.293 1.00 0.00 O +ATOM 3227 CB ASN L 212 18.292 26.254 -4.843 1.00 0.00 C +ATOM 3228 H ASN L 212 17.951 25.541 -2.544 1.00 0.00 H +ATOM 3229 HA ASN L 212 17.066 27.646 -3.949 1.00 0.00 H +ATOM 3230 N GLU L 213 14.798 26.558 -3.671 1.00 0.00 N +ATOM 3231 CA GLU L 213 13.381 26.324 -3.884 1.00 0.00 C +ATOM 3232 C GLU L 213 12.704 27.495 -3.138 1.00 0.00 C +ATOM 3233 O GLU L 213 12.098 27.320 -2.079 1.00 0.00 O +ATOM 3234 CB GLU L 213 12.981 24.965 -3.283 1.00 0.00 C +ATOM 3235 OXT GLU L 213 12.832 28.627 -3.614 1.00 0.00 O +ATOM 3236 H GLU L 213 14.939 27.056 -2.984 1.00 0.00 H +ATOM 3237 HA GLU L 213 13.126 26.291 -4.819 1.00 0.00 H +ATOM 3238 N VAL H 2 4.425 35.643 52.880 1.00 0.00 N +ATOM 3239 CA VAL H 2 5.725 35.048 53.121 1.00 0.00 C +ATOM 3240 C VAL H 2 6.489 35.043 51.805 1.00 0.00 C +ATOM 3241 O VAL H 2 6.098 34.474 50.784 1.00 0.00 O +ATOM 3242 CB VAL H 2 5.566 33.617 53.662 1.00 0.00 C +ATOM 3243 CG1 VAL H 2 6.944 33.085 54.045 1.00 0.00 C +ATOM 3244 CG2 VAL H 2 4.685 33.589 54.900 1.00 0.00 C +ATOM 3245 HA VAL H 2 6.212 35.560 53.786 1.00 0.00 H +ATOM 3246 HB VAL H 2 5.154 33.073 52.973 1.00 0.00 H +ATOM 3247 HG11 VAL H 2 6.858 32.182 54.388 1.00 0.00 H +ATOM 3248 HG12 VAL H 2 7.518 33.080 53.263 1.00 0.00 H +ATOM 3249 HG13 VAL H 2 7.333 33.654 54.727 1.00 0.00 H +ATOM 3250 HG21 VAL H 2 4.603 32.676 55.218 1.00 0.00 H +ATOM 3251 HG22 VAL H 2 5.083 34.138 55.593 1.00 0.00 H +ATOM 3252 HG23 VAL H 2 3.806 33.935 54.680 1.00 0.00 H +ATOM 3253 N GLN H 3 7.660 35.655 51.912 1.00 0.00 N +ATOM 3254 CA GLN H 3 8.479 35.955 50.765 1.00 0.00 C +ATOM 3255 C GLN H 3 9.919 35.694 51.132 1.00 0.00 C +ATOM 3256 O GLN H 3 10.372 35.988 52.239 1.00 0.00 O +ATOM 3257 CB GLN H 3 8.307 37.421 50.389 1.00 0.00 C +ATOM 3258 CG GLN H 3 8.762 37.779 48.988 1.00 0.00 C +ATOM 3259 CD GLN H 3 7.699 37.524 47.932 1.00 0.00 C +ATOM 3260 OE1 GLN H 3 6.985 36.519 47.926 1.00 0.00 O +ATOM 3261 NE2 GLN H 3 7.577 38.470 47.007 1.00 0.00 N +ATOM 3262 H GLN H 3 7.999 35.907 52.661 1.00 0.00 H +ATOM 3263 HA GLN H 3 8.219 35.402 50.011 1.00 0.00 H +ATOM 3264 HB2 GLN H 3 7.371 37.657 50.481 1.00 0.00 H +ATOM 3265 HB3 GLN H 3 8.800 37.964 51.024 1.00 0.00 H +ATOM 3266 HG2 GLN H 3 9.015 38.715 48.965 1.00 0.00 H +ATOM 3267 HG3 GLN H 3 9.556 37.266 48.771 1.00 0.00 H +ATOM 3268 HE21 GLN H 3 8.086 39.163 47.031 1.00 0.00 H +ATOM 3269 HE22 GLN H 3 6.989 38.389 46.385 1.00 0.00 H +ATOM 3270 N LEU H 4 10.625 35.125 50.160 1.00 0.00 N +ATOM 3271 CA LEU H 4 12.038 34.860 50.311 1.00 0.00 C +ATOM 3272 C LEU H 4 12.696 35.179 48.978 1.00 0.00 C +ATOM 3273 O LEU H 4 12.955 34.346 48.105 1.00 0.00 O +ATOM 3274 CB LEU H 4 12.183 33.406 50.727 1.00 0.00 C +ATOM 3275 CG LEU H 4 13.116 33.101 51.893 1.00 0.00 C +ATOM 3276 CD1 LEU H 4 12.863 34.010 53.068 1.00 0.00 C +ATOM 3277 CD2 LEU H 4 12.867 31.678 52.339 1.00 0.00 C +ATOM 3278 H LEU H 4 10.296 34.886 49.402 1.00 0.00 H +ATOM 3279 HA LEU H 4 12.469 35.402 50.990 1.00 0.00 H +ATOM 3280 HB2 LEU H 4 11.302 33.069 50.952 1.00 0.00 H +ATOM 3281 HB3 LEU H 4 12.491 32.903 49.957 1.00 0.00 H +ATOM 3282 HG LEU H 4 14.029 33.234 51.594 1.00 0.00 H +ATOM 3283 HD11 LEU H 4 13.474 33.786 53.788 1.00 0.00 H +ATOM 3284 HD12 LEU H 4 13.003 34.932 52.800 1.00 0.00 H +ATOM 3285 HD13 LEU H 4 11.949 33.898 53.373 1.00 0.00 H +ATOM 3286 HD21 LEU H 4 13.453 31.464 53.082 1.00 0.00 H +ATOM 3287 HD22 LEU H 4 11.943 31.583 52.619 1.00 0.00 H +ATOM 3288 HD23 LEU H 4 13.045 31.072 51.603 1.00 0.00 H +ATOM 3289 N GLN H 5 12.867 36.494 48.843 1.00 0.00 N +ATOM 3290 CA GLN H 5 13.482 37.051 47.672 1.00 0.00 C +ATOM 3291 C GLN H 5 14.996 36.982 47.753 1.00 0.00 C +ATOM 3292 O GLN H 5 15.683 37.683 48.498 1.00 0.00 O +ATOM 3293 CB GLN H 5 12.995 38.492 47.508 1.00 0.00 C +ATOM 3294 CG GLN H 5 12.863 38.894 46.043 1.00 0.00 C +ATOM 3295 CD GLN H 5 12.038 37.909 45.202 1.00 0.00 C +ATOM 3296 OE1 GLN H 5 10.981 37.410 45.607 1.00 0.00 O +ATOM 3297 NE2 GLN H 5 12.520 37.585 44.002 1.00 0.00 N +ATOM 3298 H GLN H 5 12.627 37.074 49.431 1.00 0.00 H +ATOM 3299 HA GLN H 5 13.226 36.532 46.894 1.00 0.00 H +ATOM 3300 HB2 GLN H 5 12.136 38.593 47.948 1.00 0.00 H +ATOM 3301 HB3 GLN H 5 13.614 39.093 47.952 1.00 0.00 H +ATOM 3302 HG2 GLN H 5 12.453 39.772 45.993 1.00 0.00 H +ATOM 3303 HG3 GLN H 5 13.749 38.973 45.657 1.00 0.00 H +ATOM 3304 HE21 GLN H 5 13.255 37.935 43.725 1.00 0.00 H +ATOM 3305 HE22 GLN H 5 12.096 37.026 43.505 1.00 0.00 H +ATOM 3306 N GLU H 6 15.470 36.002 46.988 1.00 0.00 N +ATOM 3307 CA GLU H 6 16.885 35.781 46.815 1.00 0.00 C +ATOM 3308 C GLU H 6 17.475 36.703 45.786 1.00 0.00 C +ATOM 3309 O GLU H 6 16.852 37.010 44.770 1.00 0.00 O +ATOM 3310 CB GLU H 6 17.165 34.391 46.361 1.00 0.00 C +ATOM 3311 CG GLU H 6 17.297 33.487 47.529 1.00 0.00 C +ATOM 3312 CD GLU H 6 17.813 32.149 47.078 1.00 0.00 C +ATOM 3313 OE1 GLU H 6 19.007 32.056 46.812 1.00 0.00 O +ATOM 3314 OE2 GLU H 6 17.019 31.215 46.994 1.00 0.00 O +ATOM 3315 H GLU H 6 14.972 35.449 46.557 1.00 0.00 H +ATOM 3316 HA GLU H 6 17.284 35.947 47.683 1.00 0.00 H +ATOM 3317 HB2 GLU H 6 16.449 34.082 45.784 1.00 0.00 H +ATOM 3318 HB3 GLU H 6 17.981 34.373 45.836 1.00 0.00 H +ATOM 3319 HG2 GLU H 6 17.902 33.873 48.182 1.00 0.00 H +ATOM 3320 HG3 GLU H 6 16.438 33.381 47.966 1.00 0.00 H +ATOM 3321 N SER H 7 18.727 37.079 46.058 1.00 0.00 N +ATOM 3322 CA SER H 7 19.476 37.971 45.184 1.00 0.00 C +ATOM 3323 C SER H 7 19.693 37.426 43.768 1.00 0.00 C +ATOM 3324 O SER H 7 19.528 36.241 43.480 1.00 0.00 O +ATOM 3325 CB SER H 7 20.840 38.283 45.818 1.00 0.00 C +ATOM 3326 OG SER H 7 21.698 37.152 45.822 1.00 0.00 O +ATOM 3327 H SER H 7 19.161 36.822 46.754 1.00 0.00 H +ATOM 3328 HA SER H 7 18.937 38.772 45.091 1.00 0.00 H +ATOM 3329 HB2 SER H 7 21.264 39.007 45.331 1.00 0.00 H +ATOM 3330 HB3 SER H 7 20.709 38.592 46.728 1.00 0.00 H +ATOM 3331 HG SER H 7 22.498 37.407 45.799 1.00 0.00 H +ATOM 3332 N ASP H 8 20.076 38.366 42.906 1.00 0.00 N +ATOM 3333 CA ASP H 8 20.358 38.152 41.495 1.00 0.00 C +ATOM 3334 C ASP H 8 21.488 37.195 41.121 1.00 0.00 C +ATOM 3335 O ASP H 8 22.434 36.984 41.888 1.00 0.00 O +ATOM 3336 CB ASP H 8 20.648 39.510 40.862 1.00 0.00 C +ATOM 3337 CG ASP H 8 19.633 39.978 39.833 1.00 0.00 C +ATOM 3338 OD1 ASP H 8 19.334 39.221 38.906 1.00 0.00 O +ATOM 3339 OD2 ASP H 8 19.162 41.111 39.954 1.00 0.00 O +ATOM 3340 H ASP H 8 20.183 39.186 43.144 1.00 0.00 H +ATOM 3341 HA ASP H 8 19.563 37.709 41.160 1.00 0.00 H +ATOM 3342 HB2 ASP H 8 20.701 40.174 41.567 1.00 0.00 H +ATOM 3343 HB3 ASP H 8 21.521 39.474 40.440 1.00 0.00 H +ATOM 3344 N ALA H 9 21.372 36.650 39.896 1.00 0.00 N +ATOM 3345 CA ALA H 9 22.371 35.760 39.310 1.00 0.00 C +ATOM 3346 C ALA H 9 23.740 36.426 39.187 1.00 0.00 C +ATOM 3347 O ALA H 9 23.857 37.606 38.850 1.00 0.00 O +ATOM 3348 CB ALA H 9 21.926 35.323 37.925 1.00 0.00 C +ATOM 3349 H ALA H 9 20.698 36.794 39.382 1.00 0.00 H +ATOM 3350 HA ALA H 9 22.452 34.998 39.905 1.00 0.00 H +ATOM 3351 HB1 ALA H 9 22.593 34.733 37.542 1.00 0.00 H +ATOM 3352 HB2 ALA H 9 21.079 34.854 37.990 1.00 0.00 H +ATOM 3353 HB3 ALA H 9 21.821 36.103 37.358 1.00 0.00 H +ATOM 3354 N GLU H 10 24.788 35.633 39.425 1.00 0.00 N +ATOM 3355 CA GLU H 10 26.136 36.156 39.589 1.00 0.00 C +ATOM 3356 C GLU H 10 27.250 35.488 38.785 1.00 0.00 C +ATOM 3357 O GLU H 10 27.268 34.268 38.640 1.00 0.00 O +ATOM 3358 CB GLU H 10 26.438 36.055 41.068 1.00 0.00 C +ATOM 3359 CG GLU H 10 27.626 36.830 41.578 1.00 0.00 C +ATOM 3360 CD GLU H 10 27.392 38.311 41.813 1.00 0.00 C +ATOM 3361 OE1 GLU H 10 26.246 38.732 41.969 1.00 0.00 O +ATOM 3362 OE2 GLU H 10 28.381 39.042 41.857 1.00 0.00 O +ATOM 3363 H GLU H 10 24.732 34.778 39.495 1.00 0.00 H +ATOM 3364 HA GLU H 10 26.133 37.059 39.235 1.00 0.00 H +ATOM 3365 HB2 GLU H 10 25.654 36.349 41.557 1.00 0.00 H +ATOM 3366 HB3 GLU H 10 26.573 35.119 41.285 1.00 0.00 H +ATOM 3367 HG2 GLU H 10 27.920 36.429 42.411 1.00 0.00 H +ATOM 3368 HG3 GLU H 10 28.353 36.731 40.944 1.00 0.00 H +ATOM 3369 N LEU H 11 28.197 36.280 38.263 1.00 0.00 N +ATOM 3370 CA LEU H 11 29.398 35.744 37.626 1.00 0.00 C +ATOM 3371 C LEU H 11 30.606 36.334 38.343 1.00 0.00 C +ATOM 3372 O LEU H 11 30.709 37.549 38.544 1.00 0.00 O +ATOM 3373 CB LEU H 11 29.449 36.113 36.143 1.00 0.00 C +ATOM 3374 CG LEU H 11 30.679 35.702 35.300 1.00 0.00 C +ATOM 3375 CD1 LEU H 11 30.881 34.206 35.293 1.00 0.00 C +ATOM 3376 CD2 LEU H 11 30.463 36.135 33.870 1.00 0.00 C +ATOM 3377 H LEU H 11 28.157 37.139 38.271 1.00 0.00 H +ATOM 3378 HA LEU H 11 29.394 34.776 37.688 1.00 0.00 H +ATOM 3379 HB2 LEU H 11 28.665 35.729 35.720 1.00 0.00 H +ATOM 3380 HB3 LEU H 11 29.362 37.077 36.080 1.00 0.00 H +ATOM 3381 HG LEU H 11 31.457 36.126 35.694 1.00 0.00 H +ATOM 3382 HD11 LEU H 11 31.659 33.987 34.756 1.00 0.00 H +ATOM 3383 HD12 LEU H 11 31.017 33.893 36.201 1.00 0.00 H +ATOM 3384 HD13 LEU H 11 30.097 33.775 34.917 1.00 0.00 H +ATOM 3385 HD21 LEU H 11 31.231 35.880 33.335 1.00 0.00 H +ATOM 3386 HD22 LEU H 11 29.668 35.705 33.518 1.00 0.00 H +ATOM 3387 HD23 LEU H 11 30.351 37.098 33.837 1.00 0.00 H +ATOM 3388 N VAL H 12 31.536 35.469 38.755 1.00 0.00 N +ATOM 3389 CA VAL H 12 32.710 35.885 39.514 1.00 0.00 C +ATOM 3390 C VAL H 12 33.911 35.045 39.088 1.00 0.00 C +ATOM 3391 O VAL H 12 33.778 33.852 38.820 1.00 0.00 O +ATOM 3392 CB VAL H 12 32.416 35.708 41.050 1.00 0.00 C +ATOM 3393 CG1 VAL H 12 33.653 35.938 41.897 1.00 0.00 C +ATOM 3394 CG2 VAL H 12 31.456 36.777 41.532 1.00 0.00 C +ATOM 3395 H VAL H 12 31.501 34.624 38.600 1.00 0.00 H +ATOM 3396 HA VAL H 12 32.912 36.818 39.340 1.00 0.00 H +ATOM 3397 HB VAL H 12 32.073 34.806 41.143 1.00 0.00 H +ATOM 3398 HG11 VAL H 12 33.431 35.820 42.834 1.00 0.00 H +ATOM 3399 HG12 VAL H 12 34.340 35.301 41.646 1.00 0.00 H +ATOM 3400 HG13 VAL H 12 33.980 36.840 41.754 1.00 0.00 H +ATOM 3401 HG21 VAL H 12 31.285 36.655 42.479 1.00 0.00 H +ATOM 3402 HG22 VAL H 12 31.846 37.653 41.385 1.00 0.00 H +ATOM 3403 HG23 VAL H 12 30.622 36.708 41.041 1.00 0.00 H +ATOM 3404 N LYS H 13 35.096 35.666 39.028 1.00 0.00 N +ATOM 3405 CA LYS H 13 36.374 35.000 38.722 1.00 0.00 C +ATOM 3406 C LYS H 13 36.742 33.906 39.743 1.00 0.00 C +ATOM 3407 O LYS H 13 36.295 34.007 40.888 1.00 0.00 O +ATOM 3408 CB LYS H 13 37.501 36.031 38.712 1.00 0.00 C +ATOM 3409 CG LYS H 13 37.329 37.249 37.823 1.00 0.00 C +ATOM 3410 CD LYS H 13 37.631 36.907 36.377 1.00 0.00 C +ATOM 3411 CE LYS H 13 37.410 38.144 35.519 1.00 0.00 C +ATOM 3412 NZ LYS H 13 37.790 37.889 34.141 1.00 0.00 N +ATOM 3413 H LYS H 13 35.182 36.510 39.168 1.00 0.00 H +ATOM 3414 HA LYS H 13 36.264 34.581 37.854 1.00 0.00 H +ATOM 3415 HB2 LYS H 13 37.631 36.341 39.622 1.00 0.00 H +ATOM 3416 HB3 LYS H 13 38.317 35.579 38.446 1.00 0.00 H +ATOM 3417 HG2 LYS H 13 36.422 37.584 37.898 1.00 0.00 H +ATOM 3418 HG3 LYS H 13 37.919 37.959 38.122 1.00 0.00 H +ATOM 3419 HD2 LYS H 13 38.546 36.598 36.290 1.00 0.00 H +ATOM 3420 HD3 LYS H 13 37.058 36.184 36.077 1.00 0.00 H +ATOM 3421 HE2 LYS H 13 36.477 38.408 35.558 1.00 0.00 H +ATOM 3422 HE3 LYS H 13 37.929 38.884 35.871 1.00 0.00 H +ATOM 3423 HZ1 LYS H 13 37.366 38.460 33.605 1.00 0.00 H +ATOM 3424 HZ2 LYS H 13 38.669 37.995 34.051 1.00 0.00 H +ATOM 3425 HZ3 LYS H 13 37.568 37.056 33.921 1.00 0.00 H +ATOM 3426 N PRO H 14 37.532 32.868 39.448 1.00 0.00 N +ATOM 3427 CA PRO H 14 38.204 32.003 40.426 1.00 0.00 C +ATOM 3428 C PRO H 14 39.048 32.700 41.500 1.00 0.00 C +ATOM 3429 O PRO H 14 39.791 33.637 41.187 1.00 0.00 O +ATOM 3430 CB PRO H 14 39.020 31.061 39.589 1.00 0.00 C +ATOM 3431 CG PRO H 14 38.169 30.935 38.358 1.00 0.00 C +ATOM 3432 CD PRO H 14 37.776 32.377 38.100 1.00 0.00 C +ATOM 3433 HA PRO H 14 37.535 31.566 40.976 1.00 0.00 H +ATOM 3434 HB2 PRO H 14 39.899 31.419 39.389 1.00 0.00 H +ATOM 3435 HB3 PRO H 14 39.155 30.207 40.028 1.00 0.00 H +ATOM 3436 HG2 PRO H 14 38.661 30.554 37.614 1.00 0.00 H +ATOM 3437 HG3 PRO H 14 37.396 30.369 38.507 1.00 0.00 H +ATOM 3438 HD2 PRO H 14 38.482 32.872 37.655 1.00 0.00 H +ATOM 3439 HD3 PRO H 14 36.987 32.444 37.540 1.00 0.00 H +ATOM 3440 N GLY H 15 38.960 32.284 42.770 1.00 0.00 N +ATOM 3441 CA GLY H 15 39.735 32.890 43.836 1.00 0.00 C +ATOM 3442 C GLY H 15 38.987 34.014 44.528 1.00 0.00 C +ATOM 3443 O GLY H 15 39.288 34.310 45.683 1.00 0.00 O +ATOM 3444 H GLY H 15 38.448 31.643 43.028 1.00 0.00 H +ATOM 3445 HA2 GLY H 15 39.969 32.211 44.488 1.00 0.00 H +ATOM 3446 HA3 GLY H 15 40.566 33.234 43.473 1.00 0.00 H +ATOM 3447 N ALA H 16 38.018 34.666 43.871 1.00 0.00 N +ATOM 3448 CA ALA H 16 37.278 35.740 44.515 1.00 0.00 C +ATOM 3449 C ALA H 16 36.124 35.260 45.395 1.00 0.00 C +ATOM 3450 O ALA H 16 35.937 34.061 45.609 1.00 0.00 O +ATOM 3451 CB ALA H 16 36.744 36.672 43.446 1.00 0.00 C +ATOM 3452 H ALA H 16 37.782 34.499 43.061 1.00 0.00 H +ATOM 3453 HA ALA H 16 37.898 36.193 45.108 1.00 0.00 H +ATOM 3454 HB1 ALA H 16 36.248 37.393 43.864 1.00 0.00 H +ATOM 3455 HB2 ALA H 16 37.484 37.040 42.939 1.00 0.00 H +ATOM 3456 HB3 ALA H 16 36.158 36.180 42.850 1.00 0.00 H +ATOM 3457 N SER H 17 35.363 36.208 45.948 1.00 0.00 N +ATOM 3458 CA SER H 17 34.247 35.927 46.842 1.00 0.00 C +ATOM 3459 C SER H 17 32.943 36.540 46.362 1.00 0.00 C +ATOM 3460 O SER H 17 32.949 37.469 45.553 1.00 0.00 O +ATOM 3461 CB SER H 17 34.539 36.472 48.232 1.00 0.00 C +ATOM 3462 OG SER H 17 35.675 35.833 48.789 1.00 0.00 O +ATOM 3463 H SER H 17 35.487 37.047 45.808 1.00 0.00 H +ATOM 3464 HA SER H 17 34.147 34.962 46.858 1.00 0.00 H +ATOM 3465 HB2 SER H 17 34.691 37.429 48.185 1.00 0.00 H +ATOM 3466 HB3 SER H 17 33.770 36.335 48.807 1.00 0.00 H +ATOM 3467 HG SER H 17 35.784 36.094 49.580 1.00 0.00 H +ATOM 3468 N VAL H 18 31.815 36.038 46.882 1.00 0.00 N +ATOM 3469 CA VAL H 18 30.486 36.545 46.545 1.00 0.00 C +ATOM 3470 C VAL H 18 29.558 36.607 47.764 1.00 0.00 C +ATOM 3471 O VAL H 18 29.788 35.886 48.729 1.00 0.00 O +ATOM 3472 CB VAL H 18 29.884 35.634 45.437 1.00 0.00 C +ATOM 3473 CG1 VAL H 18 29.633 34.236 45.964 1.00 0.00 C +ATOM 3474 CG2 VAL H 18 28.583 36.232 44.940 1.00 0.00 C +ATOM 3475 H VAL H 18 31.805 35.388 47.445 1.00 0.00 H +ATOM 3476 HA VAL H 18 30.571 37.457 46.225 1.00 0.00 H +ATOM 3477 HB VAL H 18 30.520 35.577 44.706 1.00 0.00 H +ATOM 3478 HG11 VAL H 18 29.258 33.686 45.258 1.00 0.00 H +ATOM 3479 HG12 VAL H 18 30.470 33.849 46.266 1.00 0.00 H +ATOM 3480 HG13 VAL H 18 29.010 34.277 46.706 1.00 0.00 H +ATOM 3481 HG21 VAL H 18 28.208 35.663 44.249 1.00 0.00 H +ATOM 3482 HG22 VAL H 18 27.956 36.301 45.677 1.00 0.00 H +ATOM 3483 HG23 VAL H 18 28.751 37.115 44.575 1.00 0.00 H +ATOM 3484 N LYS H 19 28.535 37.479 47.788 1.00 0.00 N +ATOM 3485 CA LYS H 19 27.523 37.468 48.842 1.00 0.00 C +ATOM 3486 C LYS H 19 26.125 37.454 48.232 1.00 0.00 C +ATOM 3487 O LYS H 19 25.701 38.341 47.480 1.00 0.00 O +ATOM 3488 CB LYS H 19 27.607 38.689 49.747 1.00 0.00 C +ATOM 3489 CG LYS H 19 28.879 38.773 50.547 1.00 0.00 C +ATOM 3490 CD LYS H 19 29.114 40.233 50.822 1.00 0.00 C +ATOM 3491 CE LYS H 19 30.585 40.420 51.122 1.00 0.00 C +ATOM 3492 NZ LYS H 19 30.995 41.693 50.568 1.00 0.00 N +ATOM 3493 H LYS H 19 28.415 38.088 47.193 1.00 0.00 H +ATOM 3494 HA LYS H 19 27.691 36.670 49.367 1.00 0.00 H +ATOM 3495 HB2 LYS H 19 27.524 39.489 49.204 1.00 0.00 H +ATOM 3496 HB3 LYS H 19 26.853 38.681 50.357 1.00 0.00 H +ATOM 3497 HG2 LYS H 19 28.800 38.274 51.375 1.00 0.00 H +ATOM 3498 HG3 LYS H 19 29.622 38.390 50.055 1.00 0.00 H +ATOM 3499 HD2 LYS H 19 28.853 40.769 50.057 1.00 0.00 H +ATOM 3500 HD3 LYS H 19 28.574 40.528 51.572 1.00 0.00 H +ATOM 3501 HE2 LYS H 19 30.741 40.400 52.079 1.00 0.00 H +ATOM 3502 HE3 LYS H 19 31.105 39.698 50.735 1.00 0.00 H +ATOM 3503 HZ1 LYS H 19 31.649 41.564 49.978 1.00 0.00 H +ATOM 3504 HZ2 LYS H 19 30.302 42.078 50.163 1.00 0.00 H +ATOM 3505 HZ3 LYS H 19 31.287 42.222 51.222 1.00 0.00 H +ATOM 3506 N ILE H 20 25.456 36.352 48.572 1.00 0.00 N +ATOM 3507 CA ILE H 20 24.079 36.052 48.192 1.00 0.00 C +ATOM 3508 C ILE H 20 23.148 36.533 49.304 1.00 0.00 C +ATOM 3509 O ILE H 20 23.451 36.321 50.475 1.00 0.00 O +ATOM 3510 CB ILE H 20 23.902 34.503 47.983 1.00 0.00 C +ATOM 3511 CG1 ILE H 20 25.024 33.918 47.130 1.00 0.00 C +ATOM 3512 CG2 ILE H 20 22.555 34.236 47.327 1.00 0.00 C +ATOM 3513 CD1 ILE H 20 25.252 34.587 45.761 1.00 0.00 C +ATOM 3514 H ILE H 20 25.810 35.732 49.052 1.00 0.00 H +ATOM 3515 HA ILE H 20 23.864 36.503 47.361 1.00 0.00 H +ATOM 3516 HB ILE H 20 23.940 34.072 48.851 1.00 0.00 H +ATOM 3517 HG12 ILE H 20 25.850 33.968 47.636 1.00 0.00 H +ATOM 3518 HG13 ILE H 20 24.838 32.977 46.983 1.00 0.00 H +ATOM 3519 HG21 ILE H 20 22.442 33.282 47.196 1.00 0.00 H +ATOM 3520 HG22 ILE H 20 21.845 34.570 47.897 1.00 0.00 H +ATOM 3521 HG23 ILE H 20 22.518 34.686 46.468 1.00 0.00 H +ATOM 3522 HD11 ILE H 20 25.982 34.143 45.301 1.00 0.00 H +ATOM 3523 HD12 ILE H 20 24.445 34.517 45.228 1.00 0.00 H +ATOM 3524 HD13 ILE H 20 25.473 35.523 45.891 1.00 0.00 H +ATOM 3525 N SER H 21 22.017 37.178 49.014 1.00 0.00 N +ATOM 3526 CA SER H 21 21.075 37.560 50.055 1.00 0.00 C +ATOM 3527 C SER H 21 19.773 36.789 49.936 1.00 0.00 C +ATOM 3528 O SER H 21 19.452 36.227 48.891 1.00 0.00 O +ATOM 3529 CB SER H 21 20.776 39.059 49.997 1.00 0.00 C +ATOM 3530 OG SER H 21 20.260 39.509 48.760 1.00 0.00 O +ATOM 3531 H SER H 21 21.780 37.402 48.218 1.00 0.00 H +ATOM 3532 HA SER H 21 21.490 37.346 50.905 1.00 0.00 H +ATOM 3533 HB2 SER H 21 20.141 39.278 50.697 1.00 0.00 H +ATOM 3534 HB3 SER H 21 21.592 39.547 50.191 1.00 0.00 H +ATOM 3535 HG SER H 21 20.118 40.336 48.799 1.00 0.00 H +ATOM 3536 N CYS H 22 19.030 36.750 51.039 1.00 0.00 N +ATOM 3537 CA CYS H 22 17.760 36.049 51.119 1.00 0.00 C +ATOM 3538 C CYS H 22 16.842 36.901 51.977 1.00 0.00 C +ATOM 3539 O CYS H 22 16.740 36.749 53.195 1.00 0.00 O +ATOM 3540 CB CYS H 22 17.949 34.684 51.763 1.00 0.00 C +ATOM 3541 SG CYS H 22 16.431 33.733 51.980 1.00 0.00 S +ATOM 3542 H CYS H 22 19.257 37.138 51.772 1.00 0.00 H +ATOM 3543 HA CYS H 22 17.387 35.910 50.234 1.00 0.00 H +ATOM 3544 HB2 CYS H 22 18.565 34.167 51.221 1.00 0.00 H +ATOM 3545 HB3 CYS H 22 18.367 34.804 52.630 1.00 0.00 H +ATOM 3546 N LYS H 23 16.231 37.860 51.282 1.00 0.00 N +ATOM 3547 CA LYS H 23 15.308 38.798 51.871 1.00 0.00 C +ATOM 3548 C LYS H 23 13.948 38.189 52.168 1.00 0.00 C +ATOM 3549 O LYS H 23 13.155 37.827 51.305 1.00 0.00 O +ATOM 3550 CB LYS H 23 15.217 39.982 50.913 1.00 0.00 C +ATOM 3551 CG LYS H 23 14.218 41.117 51.153 1.00 0.00 C +ATOM 3552 CD LYS H 23 14.215 41.628 52.586 1.00 0.00 C +ATOM 3553 CE LYS H 23 13.615 43.018 52.710 1.00 0.00 C +ATOM 3554 NZ LYS H 23 14.663 44.007 52.529 1.00 0.00 N +ATOM 3555 H LYS H 23 16.351 37.978 50.439 1.00 0.00 H +ATOM 3556 HA LYS H 23 15.633 39.082 52.740 1.00 0.00 H +ATOM 3557 HB2 LYS H 23 16.099 40.384 50.874 1.00 0.00 H +ATOM 3558 HB3 LYS H 23 15.030 39.621 50.032 1.00 0.00 H +ATOM 3559 HG2 LYS H 23 14.425 41.852 50.555 1.00 0.00 H +ATOM 3560 HG3 LYS H 23 13.327 40.808 50.925 1.00 0.00 H +ATOM 3561 HD2 LYS H 23 13.714 41.013 53.144 1.00 0.00 H +ATOM 3562 HD3 LYS H 23 15.124 41.641 52.923 1.00 0.00 H +ATOM 3563 HE2 LYS H 23 12.919 43.142 52.046 1.00 0.00 H +ATOM 3564 HE3 LYS H 23 13.199 43.126 53.580 1.00 0.00 H +ATOM 3565 HZ1 LYS H 23 14.332 44.821 52.672 1.00 0.00 H +ATOM 3566 HZ2 LYS H 23 15.323 43.850 53.106 1.00 0.00 H +ATOM 3567 HZ3 LYS H 23 14.978 43.958 51.698 1.00 0.00 H +ATOM 3568 N ALA H 24 13.740 38.034 53.475 1.00 0.00 N +ATOM 3569 CA ALA H 24 12.473 37.570 54.013 1.00 0.00 C +ATOM 3570 C ALA H 24 11.511 38.730 54.201 1.00 0.00 C +ATOM 3571 O ALA H 24 11.900 39.873 54.449 1.00 0.00 O +ATOM 3572 CB ALA H 24 12.671 36.911 55.365 1.00 0.00 C +ATOM 3573 H ALA H 24 14.336 38.197 54.073 1.00 0.00 H +ATOM 3574 HA ALA H 24 12.110 36.932 53.379 1.00 0.00 H +ATOM 3575 HB1 ALA H 24 11.815 36.609 55.706 1.00 0.00 H +ATOM 3576 HB2 ALA H 24 13.267 36.152 55.271 1.00 0.00 H +ATOM 3577 HB3 ALA H 24 13.058 37.551 55.983 1.00 0.00 H +ATOM 3578 N SER H 25 10.233 38.415 54.032 1.00 0.00 N +ATOM 3579 CA SER H 25 9.169 39.379 54.248 1.00 0.00 C +ATOM 3580 C SER H 25 7.854 38.632 54.329 1.00 0.00 C +ATOM 3581 O SER H 25 7.682 37.595 53.697 1.00 0.00 O +ATOM 3582 CB SER H 25 9.067 40.389 53.104 1.00 0.00 C +ATOM 3583 OG SER H 25 8.162 41.433 53.451 1.00 0.00 O +ATOM 3584 H SER H 25 9.960 37.636 53.789 1.00 0.00 H +ATOM 3585 HA SER H 25 9.365 39.861 55.066 1.00 0.00 H +ATOM 3586 HB2 SER H 25 9.942 40.761 52.912 1.00 0.00 H +ATOM 3587 HB3 SER H 25 8.765 39.944 52.297 1.00 0.00 H +ATOM 3588 HG SER H 25 8.113 41.983 52.818 1.00 0.00 H +ATOM 3589 N GLY H 26 6.915 39.142 55.121 1.00 0.00 N +ATOM 3590 CA GLY H 26 5.605 38.520 55.206 1.00 0.00 C +ATOM 3591 C GLY H 26 5.321 37.828 56.528 1.00 0.00 C +ATOM 3592 O GLY H 26 4.161 37.523 56.804 1.00 0.00 O +ATOM 3593 H GLY H 26 7.018 39.841 55.612 1.00 0.00 H +ATOM 3594 HA2 GLY H 26 4.927 39.198 55.057 1.00 0.00 H +ATOM 3595 HA3 GLY H 26 5.520 37.871 54.490 1.00 0.00 H +ATOM 3596 N TYR H 27 6.362 37.555 57.330 1.00 0.00 N +ATOM 3597 CA TYR H 27 6.253 36.947 58.661 1.00 0.00 C +ATOM 3598 C TYR H 27 7.343 37.539 59.568 1.00 0.00 C +ATOM 3599 O TYR H 27 8.178 38.324 59.106 1.00 0.00 O +ATOM 3600 CB TYR H 27 6.432 35.415 58.568 1.00 0.00 C +ATOM 3601 CG TYR H 27 7.845 34.993 58.175 1.00 0.00 C +ATOM 3602 CD1 TYR H 27 8.286 35.127 56.852 1.00 0.00 C +ATOM 3603 CD2 TYR H 27 8.724 34.530 59.158 1.00 0.00 C +ATOM 3604 CE1 TYR H 27 9.600 34.807 56.513 1.00 0.00 C +ATOM 3605 CE2 TYR H 27 10.040 34.214 58.827 1.00 0.00 C +ATOM 3606 CZ TYR H 27 10.466 34.353 57.509 1.00 0.00 C +ATOM 3607 OH TYR H 27 11.765 34.015 57.195 1.00 0.00 O +ATOM 3608 H TYR H 27 7.174 37.725 57.104 1.00 0.00 H +ATOM 3609 HA TYR H 27 5.375 37.134 59.029 1.00 0.00 H +ATOM 3610 HB2 TYR H 27 6.209 35.017 59.424 1.00 0.00 H +ATOM 3611 HB3 TYR H 27 5.804 35.061 57.919 1.00 0.00 H +ATOM 3612 HD1 TYR H 27 7.700 35.431 56.197 1.00 0.00 H +ATOM 3613 HD2 TYR H 27 8.430 34.433 60.035 1.00 0.00 H +ATOM 3614 HE1 TYR H 27 9.895 34.895 55.636 1.00 0.00 H +ATOM 3615 HE2 TYR H 27 10.629 33.913 59.481 1.00 0.00 H +ATOM 3616 HH TYR H 27 12.068 34.558 56.630 1.00 0.00 H +ATOM 3617 N THR H 28 7.390 37.149 60.856 1.00 0.00 N +ATOM 3618 CA THR H 28 8.402 37.646 61.792 1.00 0.00 C +ATOM 3619 C THR H 28 9.689 36.840 61.647 1.00 0.00 C +ATOM 3620 O THR H 28 9.749 35.637 61.903 1.00 0.00 O +ATOM 3621 CB THR H 28 7.855 37.561 63.231 1.00 0.00 C +ATOM 3622 OG1 THR H 28 6.715 38.406 63.243 1.00 0.00 O +ATOM 3623 CG2 THR H 28 8.834 38.022 64.304 1.00 0.00 C +ATOM 3624 H THR H 28 6.836 36.591 61.204 1.00 0.00 H +ATOM 3625 HA THR H 28 8.605 38.573 61.592 1.00 0.00 H +ATOM 3626 HB THR H 28 7.666 36.634 63.446 1.00 0.00 H +ATOM 3627 HG1 THR H 28 6.450 38.509 64.034 1.00 0.00 H +ATOM 3628 HG21 THR H 28 8.420 37.939 65.177 1.00 0.00 H +ATOM 3629 HG22 THR H 28 9.632 37.472 64.272 1.00 0.00 H +ATOM 3630 HG23 THR H 28 9.074 38.949 64.147 1.00 0.00 H +ATOM 3631 N PHE H 29 10.715 37.595 61.241 1.00 0.00 N +ATOM 3632 CA PHE H 29 12.031 37.095 60.858 1.00 0.00 C +ATOM 3633 C PHE H 29 12.707 36.157 61.843 1.00 0.00 C +ATOM 3634 O PHE H 29 13.196 35.084 61.477 1.00 0.00 O +ATOM 3635 CB PHE H 29 12.928 38.308 60.590 1.00 0.00 C +ATOM 3636 CG PHE H 29 14.274 38.009 59.945 1.00 0.00 C +ATOM 3637 CD1 PHE H 29 14.371 37.131 58.864 1.00 0.00 C +ATOM 3638 CD2 PHE H 29 15.418 38.639 60.438 1.00 0.00 C +ATOM 3639 CE1 PHE H 29 15.611 36.888 58.276 1.00 0.00 C +ATOM 3640 CE2 PHE H 29 16.656 38.390 59.846 1.00 0.00 C +ATOM 3641 CZ PHE H 29 16.753 37.517 58.766 1.00 0.00 C +ATOM 3642 H PHE H 29 10.655 38.451 61.180 1.00 0.00 H +ATOM 3643 HA PHE H 29 11.894 36.543 60.072 1.00 0.00 H +ATOM 3644 HB2 PHE H 29 12.445 38.926 60.019 1.00 0.00 H +ATOM 3645 HB3 PHE H 29 13.086 38.764 61.431 1.00 0.00 H +ATOM 3646 HD1 PHE H 29 13.610 36.709 58.537 1.00 0.00 H +ATOM 3647 HD2 PHE H 29 15.355 39.223 61.159 1.00 0.00 H +ATOM 3648 HE1 PHE H 29 15.676 36.304 57.555 1.00 0.00 H +ATOM 3649 HE2 PHE H 29 17.419 38.808 60.174 1.00 0.00 H +ATOM 3650 HZ PHE H 29 17.580 37.354 58.372 1.00 0.00 H +ATOM 3651 N THR H 30 12.689 36.623 63.095 1.00 0.00 N +ATOM 3652 CA THR H 30 13.248 35.913 64.234 1.00 0.00 C +ATOM 3653 C THR H 30 12.415 34.728 64.737 1.00 0.00 C +ATOM 3654 O THR H 30 12.798 34.133 65.740 1.00 0.00 O +ATOM 3655 CB THR H 30 13.484 36.938 65.371 1.00 0.00 C +ATOM 3656 OG1 THR H 30 12.222 37.546 65.604 1.00 0.00 O +ATOM 3657 CG2 THR H 30 14.506 38.023 65.044 1.00 0.00 C +ATOM 3658 H THR H 30 12.341 37.381 63.304 1.00 0.00 H +ATOM 3659 HA THR H 30 14.078 35.509 63.936 1.00 0.00 H +ATOM 3660 HB THR H 30 13.848 36.470 66.139 1.00 0.00 H +ATOM 3661 HG1 THR H 30 12.318 38.205 66.116 1.00 0.00 H +ATOM 3662 HG21 THR H 30 14.596 38.622 65.802 1.00 0.00 H +ATOM 3663 HG22 THR H 30 15.364 37.613 64.852 1.00 0.00 H +ATOM 3664 HG23 THR H 30 14.208 38.525 64.269 1.00 0.00 H +ATOM 3665 N ASP H 31 11.276 34.353 64.120 1.00 0.00 N +ATOM 3666 CA ASP H 31 10.531 33.142 64.495 1.00 0.00 C +ATOM 3667 C ASP H 31 11.106 31.884 63.832 1.00 0.00 C +ATOM 3668 O ASP H 31 10.704 30.777 64.193 1.00 0.00 O +ATOM 3669 CB ASP H 31 9.034 33.150 64.071 1.00 0.00 C +ATOM 3670 CG ASP H 31 8.021 34.132 64.660 1.00 0.00 C +ATOM 3671 OD1 ASP H 31 8.322 34.845 65.617 1.00 0.00 O +ATOM 3672 OD2 ASP H 31 6.904 34.172 64.139 1.00 0.00 O +ATOM 3673 H ASP H 31 10.919 34.796 63.475 1.00 0.00 H +ATOM 3674 HA ASP H 31 10.612 33.133 65.462 1.00 0.00 H +ATOM 3675 HB2 ASP H 31 9.018 33.278 63.110 1.00 0.00 H +ATOM 3676 HB3 ASP H 31 8.691 32.259 64.245 1.00 0.00 H +ATOM 3677 N HIS H 32 11.992 31.978 62.824 1.00 0.00 N +ATOM 3678 CA HIS H 32 12.510 30.799 62.118 1.00 0.00 C +ATOM 3679 C HIS H 32 13.969 30.933 61.705 1.00 0.00 C +ATOM 3680 O HIS H 32 14.508 32.038 61.597 1.00 0.00 O +ATOM 3681 CB HIS H 32 11.803 30.499 60.796 1.00 0.00 C +ATOM 3682 CG HIS H 32 10.289 30.528 60.746 1.00 0.00 C +ATOM 3683 ND1 HIS H 32 9.441 29.527 60.562 1.00 0.00 N +ATOM 3684 CD2 HIS H 32 9.552 31.675 60.845 1.00 0.00 C +ATOM 3685 CE1 HIS H 32 8.232 30.027 60.544 1.00 0.00 C +ATOM 3686 NE2 HIS H 32 8.314 31.322 60.713 1.00 0.00 N +ATOM 3687 H HIS H 32 12.305 32.725 62.535 1.00 0.00 H +ATOM 3688 HA HIS H 32 12.366 30.101 62.776 1.00 0.00 H +ATOM 3689 HB2 HIS H 32 12.129 31.134 60.139 1.00 0.00 H +ATOM 3690 HB3 HIS H 32 12.088 29.619 60.505 1.00 0.00 H +ATOM 3691 HD1 HIS H 32 9.648 28.697 60.471 1.00 0.00 H +ATOM 3692 HD2 HIS H 32 9.875 32.536 60.980 1.00 0.00 H +ATOM 3693 HE1 HIS H 32 7.446 29.543 60.430 1.00 0.00 H +ATOM 3694 HE2 HIS H 32 7.643 31.860 60.733 1.00 0.00 H +ATOM 3695 N VAL H 33 14.608 29.786 61.428 1.00 0.00 N +ATOM 3696 CA VAL H 33 15.965 29.783 60.888 1.00 0.00 C +ATOM 3697 C VAL H 33 15.966 29.831 59.353 1.00 0.00 C +ATOM 3698 O VAL H 33 14.944 29.581 58.710 1.00 0.00 O +ATOM 3699 CB VAL H 33 16.737 28.525 61.360 1.00 0.00 C +ATOM 3700 CG1 VAL H 33 16.853 28.571 62.865 1.00 0.00 C +ATOM 3701 CG2 VAL H 33 16.039 27.250 60.938 1.00 0.00 C +ATOM 3702 H VAL H 33 14.269 29.005 61.547 1.00 0.00 H +ATOM 3703 HA VAL H 33 16.406 30.580 61.221 1.00 0.00 H +ATOM 3704 HB VAL H 33 17.615 28.525 60.949 1.00 0.00 H +ATOM 3705 HG11 VAL H 33 17.335 27.789 63.177 1.00 0.00 H +ATOM 3706 HG12 VAL H 33 17.333 29.372 63.128 1.00 0.00 H +ATOM 3707 HG13 VAL H 33 15.966 28.582 63.258 1.00 0.00 H +ATOM 3708 HG21 VAL H 33 16.547 26.485 61.249 1.00 0.00 H +ATOM 3709 HG22 VAL H 33 15.149 27.225 61.324 1.00 0.00 H +ATOM 3710 HG23 VAL H 33 15.972 27.222 59.971 1.00 0.00 H +ATOM 3711 N ILE H 34 17.096 30.197 58.735 1.00 0.00 N +ATOM 3712 CA ILE H 34 17.226 30.215 57.283 1.00 0.00 C +ATOM 3713 C ILE H 34 18.340 29.257 56.901 1.00 0.00 C +ATOM 3714 O ILE H 34 19.481 29.432 57.322 1.00 0.00 O +ATOM 3715 CB ILE H 34 17.564 31.652 56.763 1.00 0.00 C +ATOM 3716 CG1 ILE H 34 16.397 32.615 57.038 1.00 0.00 C +ATOM 3717 CG2 ILE H 34 17.878 31.599 55.256 1.00 0.00 C +ATOM 3718 CD1 ILE H 34 15.072 32.353 56.286 1.00 0.00 C +ATOM 3719 H ILE H 34 17.807 30.441 59.152 1.00 0.00 H +ATOM 3720 HA ILE H 34 16.385 29.947 56.880 1.00 0.00 H +ATOM 3721 HB ILE H 34 18.344 31.982 57.236 1.00 0.00 H +ATOM 3722 HG12 ILE H 34 16.211 32.598 57.990 1.00 0.00 H +ATOM 3723 HG13 ILE H 34 16.692 33.514 56.823 1.00 0.00 H +ATOM 3724 HG21 ILE H 34 18.087 32.491 54.937 1.00 0.00 H +ATOM 3725 HG22 ILE H 34 18.638 31.016 55.104 1.00 0.00 H +ATOM 3726 HG23 ILE H 34 17.107 31.257 54.776 1.00 0.00 H +ATOM 3727 HD11 ILE H 34 14.417 33.022 56.541 1.00 0.00 H +ATOM 3728 HD12 ILE H 34 15.227 32.401 55.330 1.00 0.00 H +ATOM 3729 HD13 ILE H 34 14.739 31.471 56.515 1.00 0.00 H +ATOM 3730 N HIS H 35 18.009 28.230 56.116 1.00 0.00 N +ATOM 3731 CA HIS H 35 18.999 27.276 55.625 1.00 0.00 C +ATOM 3732 C HIS H 35 19.477 27.605 54.218 1.00 0.00 C +ATOM 3733 O HIS H 35 18.730 28.142 53.404 1.00 0.00 O +ATOM 3734 CB HIS H 35 18.446 25.871 55.556 1.00 0.00 C +ATOM 3735 CG HIS H 35 17.872 25.362 56.858 1.00 0.00 C +ATOM 3736 ND1 HIS H 35 16.710 25.690 57.401 1.00 0.00 N +ATOM 3737 CD2 HIS H 35 18.482 24.445 57.671 1.00 0.00 C +ATOM 3738 CE1 HIS H 35 16.596 25.006 58.510 1.00 0.00 C +ATOM 3739 NE2 HIS H 35 17.662 24.263 58.663 1.00 0.00 N +ATOM 3740 H HIS H 35 17.206 28.069 55.855 1.00 0.00 H +ATOM 3741 HA HIS H 35 19.730 27.336 56.260 1.00 0.00 H +ATOM 3742 HB2 HIS H 35 17.755 25.840 54.876 1.00 0.00 H +ATOM 3743 HB3 HIS H 35 19.152 25.271 55.270 1.00 0.00 H +ATOM 3744 HD1 HIS H 35 16.138 26.248 57.084 1.00 0.00 H +ATOM 3745 HD2 HIS H 35 19.308 24.038 57.541 1.00 0.00 H +ATOM 3746 HE1 HIS H 35 15.874 25.042 59.095 1.00 0.00 H +ATOM 3747 HE2 HIS H 35 17.800 23.731 59.324 1.00 0.00 H +ATOM 3748 N TRP H 36 20.723 27.282 53.880 1.00 0.00 N +ATOM 3749 CA TRP H 36 21.199 27.502 52.534 1.00 0.00 C +ATOM 3750 C TRP H 36 21.556 26.112 52.027 1.00 0.00 C +ATOM 3751 O TRP H 36 22.124 25.272 52.724 1.00 0.00 O +ATOM 3752 CB TRP H 36 22.396 28.452 52.565 1.00 0.00 C +ATOM 3753 CG TRP H 36 22.033 29.884 52.977 1.00 0.00 C +ATOM 3754 CD1 TRP H 36 22.023 30.266 54.297 1.00 0.00 C +ATOM 3755 CD2 TRP H 36 21.714 30.928 52.134 1.00 0.00 C +ATOM 3756 NE1 TRP H 36 21.707 31.541 54.299 1.00 0.00 N +ATOM 3757 CE2 TRP H 36 21.518 31.979 53.046 1.00 0.00 C +ATOM 3758 CE3 TRP H 36 21.566 31.153 50.759 1.00 0.00 C +ATOM 3759 CZ2 TRP H 36 21.178 33.257 52.604 1.00 0.00 C +ATOM 3760 CZ3 TRP H 36 21.226 32.434 50.314 1.00 0.00 C +ATOM 3761 CH2 TRP H 36 21.037 33.473 51.229 1.00 0.00 C +ATOM 3762 H TRP H 36 21.300 26.937 54.417 1.00 0.00 H +ATOM 3763 HA TRP H 36 20.549 27.922 51.949 1.00 0.00 H +ATOM 3764 HB2 TRP H 36 23.059 28.104 53.182 1.00 0.00 H +ATOM 3765 HB3 TRP H 36 22.807 28.471 51.687 1.00 0.00 H +ATOM 3766 HD1 TRP H 36 22.203 29.732 55.037 1.00 0.00 H +ATOM 3767 HE1 TRP H 36 21.632 32.027 55.005 1.00 0.00 H +ATOM 3768 HE3 TRP H 36 21.692 30.460 50.151 1.00 0.00 H +ATOM 3769 HZ2 TRP H 36 21.048 33.950 53.210 1.00 0.00 H +ATOM 3770 HZ3 TRP H 36 21.125 32.596 49.404 1.00 0.00 H +ATOM 3771 HH2 TRP H 36 20.814 34.321 50.919 1.00 0.00 H +ATOM 3772 N VAL H 37 21.101 25.843 50.801 1.00 0.00 N +ATOM 3773 CA VAL H 37 21.234 24.548 50.143 1.00 0.00 C +ATOM 3774 C VAL H 37 21.947 24.773 48.813 1.00 0.00 C +ATOM 3775 O VAL H 37 21.847 25.831 48.190 1.00 0.00 O +ATOM 3776 CB VAL H 37 19.804 23.931 49.945 1.00 0.00 C +ATOM 3777 CG1 VAL H 37 19.824 22.617 49.176 1.00 0.00 C +ATOM 3778 CG2 VAL H 37 19.234 23.583 51.319 1.00 0.00 C +ATOM 3779 H VAL H 37 20.695 26.428 50.318 1.00 0.00 H +ATOM 3780 HA VAL H 37 21.753 23.924 50.674 1.00 0.00 H +ATOM 3781 HB VAL H 37 19.285 24.588 49.455 1.00 0.00 H +ATOM 3782 HG11 VAL H 37 18.918 22.282 49.083 1.00 0.00 H +ATOM 3783 HG12 VAL H 37 20.206 22.762 48.296 1.00 0.00 H +ATOM 3784 HG13 VAL H 37 20.360 21.968 49.658 1.00 0.00 H +ATOM 3785 HG21 VAL H 37 18.349 23.200 51.215 1.00 0.00 H +ATOM 3786 HG22 VAL H 37 19.814 22.941 51.757 1.00 0.00 H +ATOM 3787 HG23 VAL H 37 19.176 24.387 51.859 1.00 0.00 H +ATOM 3788 N LYS H 38 22.679 23.752 48.369 1.00 0.00 N +ATOM 3789 CA LYS H 38 23.421 23.827 47.133 1.00 0.00 C +ATOM 3790 C LYS H 38 22.696 22.912 46.157 1.00 0.00 C +ATOM 3791 O LYS H 38 22.467 21.729 46.421 1.00 0.00 O +ATOM 3792 CB LYS H 38 24.847 23.357 47.370 1.00 0.00 C +ATOM 3793 CG LYS H 38 25.732 23.623 46.169 1.00 0.00 C +ATOM 3794 CD LYS H 38 27.111 23.075 46.420 1.00 0.00 C +ATOM 3795 CE LYS H 38 27.930 23.297 45.160 1.00 0.00 C +ATOM 3796 NZ LYS H 38 29.312 22.917 45.382 1.00 0.00 N +ATOM 3797 H LYS H 38 22.754 23.001 48.782 1.00 0.00 H +ATOM 3798 HA LYS H 38 23.470 24.731 46.785 1.00 0.00 H +ATOM 3799 HB2 LYS H 38 25.212 23.808 48.147 1.00 0.00 H +ATOM 3800 HB3 LYS H 38 24.846 22.407 47.568 1.00 0.00 H +ATOM 3801 HG2 LYS H 38 25.350 23.211 45.378 1.00 0.00 H +ATOM 3802 HG3 LYS H 38 25.780 24.576 45.997 1.00 0.00 H +ATOM 3803 HD2 LYS H 38 27.522 23.521 47.177 1.00 0.00 H +ATOM 3804 HD3 LYS H 38 27.068 22.130 46.637 1.00 0.00 H +ATOM 3805 HE2 LYS H 38 27.559 22.777 44.430 1.00 0.00 H +ATOM 3806 HE3 LYS H 38 27.883 24.229 44.897 1.00 0.00 H +ATOM 3807 HZ1 LYS H 38 29.840 23.618 45.236 1.00 0.00 H +ATOM 3808 HZ2 LYS H 38 29.413 22.640 46.222 1.00 0.00 H +ATOM 3809 HZ3 LYS H 38 29.532 22.259 44.825 1.00 0.00 H +ATOM 3810 N GLN H 39 22.352 23.483 45.002 1.00 0.00 N +ATOM 3811 CA GLN H 39 21.579 22.770 44.004 1.00 0.00 C +ATOM 3812 C GLN H 39 22.353 22.482 42.739 1.00 0.00 C +ATOM 3813 O GLN H 39 22.759 23.340 41.952 1.00 0.00 O +ATOM 3814 CB GLN H 39 20.288 23.519 43.569 1.00 0.00 C +ATOM 3815 CG GLN H 39 19.491 22.674 42.570 1.00 0.00 C +ATOM 3816 CD GLN H 39 18.263 23.223 41.859 1.00 0.00 C +ATOM 3817 OE1 GLN H 39 17.209 23.413 42.460 1.00 0.00 O +ATOM 3818 NE2 GLN H 39 18.332 23.451 40.546 1.00 0.00 N +ATOM 3819 H GLN H 39 22.561 24.288 44.782 1.00 0.00 H +ATOM 3820 HA GLN H 39 21.352 21.943 44.457 1.00 0.00 H +ATOM 3821 HB2 GLN H 39 19.741 23.712 44.347 1.00 0.00 H +ATOM 3822 HB3 GLN H 39 20.521 24.371 43.168 1.00 0.00 H +ATOM 3823 HG2 GLN H 39 20.113 22.393 41.881 1.00 0.00 H +ATOM 3824 HG3 GLN H 39 19.209 21.874 43.041 1.00 0.00 H +ATOM 3825 HE21 GLN H 39 19.070 23.318 40.125 1.00 0.00 H +ATOM 3826 HE22 GLN H 39 17.639 23.731 40.121 1.00 0.00 H +ATOM 3827 N LYS H 40 22.457 21.155 42.671 1.00 0.00 N +ATOM 3828 CA LYS H 40 22.906 20.374 41.528 1.00 0.00 C +ATOM 3829 C LYS H 40 24.081 20.994 40.745 1.00 0.00 C +ATOM 3830 O LYS H 40 25.013 21.363 41.466 1.00 0.00 O +ATOM 3831 CB LYS H 40 21.570 20.138 40.747 1.00 0.00 C +ATOM 3832 CG LYS H 40 20.439 19.518 41.575 1.00 0.00 C +ATOM 3833 CD LYS H 40 19.093 19.323 40.887 1.00 0.00 C +ATOM 3834 CE LYS H 40 18.073 19.382 42.016 1.00 0.00 C +ATOM 3835 NZ LYS H 40 16.992 18.433 41.851 1.00 0.00 N +ATOM 3836 H LYS H 40 22.252 20.656 43.341 1.00 0.00 H +ATOM 3837 HA LYS H 40 23.332 19.535 41.764 1.00 0.00 H +ATOM 3838 HB2 LYS H 40 21.265 20.987 40.391 1.00 0.00 H +ATOM 3839 HB3 LYS H 40 21.752 19.561 39.989 1.00 0.00 H +ATOM 3840 HG2 LYS H 40 20.741 18.653 41.895 1.00 0.00 H +ATOM 3841 HG3 LYS H 40 20.299 20.076 42.356 1.00 0.00 H +ATOM 3842 HD2 LYS H 40 18.930 20.016 40.228 1.00 0.00 H +ATOM 3843 HD3 LYS H 40 19.055 18.473 40.421 1.00 0.00 H +ATOM 3844 HE2 LYS H 40 18.521 19.211 42.859 1.00 0.00 H +ATOM 3845 HE3 LYS H 40 17.705 20.278 42.067 1.00 0.00 H +ATOM 3846 HZ1 LYS H 40 16.240 18.869 41.661 1.00 0.00 H +ATOM 3847 HZ2 LYS H 40 17.186 17.874 41.186 1.00 0.00 H +ATOM 3848 HZ3 LYS H 40 16.885 17.971 42.604 1.00 0.00 H +ATOM 3849 N PRO H 41 24.282 21.168 39.418 1.00 0.00 N +ATOM 3850 CA PRO H 41 23.529 20.600 38.296 1.00 0.00 C +ATOM 3851 C PRO H 41 23.435 19.079 38.265 1.00 0.00 C +ATOM 3852 O PRO H 41 24.150 18.355 38.965 1.00 0.00 O +ATOM 3853 CB PRO H 41 24.199 21.134 37.058 1.00 0.00 C +ATOM 3854 CG PRO H 41 24.810 22.429 37.527 1.00 0.00 C +ATOM 3855 CD PRO H 41 25.344 22.027 38.894 1.00 0.00 C +ATOM 3856 HA PRO H 41 22.599 20.865 38.376 1.00 0.00 H +ATOM 3857 HB2 PRO H 41 24.872 20.521 36.722 1.00 0.00 H +ATOM 3858 HB3 PRO H 41 23.563 21.277 36.340 1.00 0.00 H +ATOM 3859 HG2 PRO H 41 25.514 22.737 36.935 1.00 0.00 H +ATOM 3860 HG3 PRO H 41 24.156 23.143 37.585 1.00 0.00 H +ATOM 3861 HD2 PRO H 41 26.188 21.554 38.826 1.00 0.00 H +ATOM 3862 HD3 PRO H 41 25.496 22.798 39.462 1.00 0.00 H +ATOM 3863 N GLU H 42 22.469 18.673 37.431 1.00 0.00 N +ATOM 3864 CA GLU H 42 22.021 17.308 37.187 1.00 0.00 C +ATOM 3865 C GLU H 42 21.147 16.841 38.333 1.00 0.00 C +ATOM 3866 O GLU H 42 19.929 16.730 38.173 1.00 0.00 O +ATOM 3867 CB GLU H 42 23.168 16.283 37.042 1.00 0.00 C +ATOM 3868 CG GLU H 42 23.984 16.386 35.747 1.00 0.00 C +ATOM 3869 CD GLU H 42 25.478 16.695 35.893 1.00 0.00 C +ATOM 3870 OE1 GLU H 42 26.008 16.742 37.010 1.00 0.00 O +ATOM 3871 OE2 GLU H 42 26.118 16.893 34.859 1.00 0.00 O +ATOM 3872 H GLU H 42 22.027 19.240 36.958 1.00 0.00 H +ATOM 3873 HA GLU H 42 21.541 17.343 36.345 1.00 0.00 H +ATOM 3874 HB2 GLU H 42 23.771 16.386 37.795 1.00 0.00 H +ATOM 3875 HB3 GLU H 42 22.793 15.390 37.100 1.00 0.00 H +ATOM 3876 HG2 GLU H 42 23.894 15.548 35.266 1.00 0.00 H +ATOM 3877 HG3 GLU H 42 23.586 17.075 35.193 1.00 0.00 H +ATOM 3878 N GLN H 43 21.734 16.639 39.516 1.00 0.00 N +ATOM 3879 CA GLN H 43 21.000 16.084 40.638 1.00 0.00 C +ATOM 3880 C GLN H 43 21.693 16.308 41.969 1.00 0.00 C +ATOM 3881 O GLN H 43 22.920 16.401 42.070 1.00 0.00 O +ATOM 3882 CB GLN H 43 20.821 14.602 40.405 1.00 0.00 C +ATOM 3883 CG GLN H 43 19.889 13.856 41.328 1.00 0.00 C +ATOM 3884 CD GLN H 43 19.420 12.613 40.610 1.00 0.00 C +ATOM 3885 OE1 GLN H 43 18.703 12.700 39.616 1.00 0.00 O +ATOM 3886 NE2 GLN H 43 19.824 11.436 41.061 1.00 0.00 N +ATOM 3887 H GLN H 43 22.558 16.819 39.682 1.00 0.00 H +ATOM 3888 HA GLN H 43 20.146 16.540 40.689 1.00 0.00 H +ATOM 3889 HB2 GLN H 43 20.504 14.479 39.497 1.00 0.00 H +ATOM 3890 HB3 GLN H 43 21.694 14.183 40.460 1.00 0.00 H +ATOM 3891 HG2 GLN H 43 20.344 13.621 42.152 1.00 0.00 H +ATOM 3892 HG3 GLN H 43 19.133 14.414 41.570 1.00 0.00 H +ATOM 3893 HE21 GLN H 43 20.326 11.392 41.758 1.00 0.00 H +ATOM 3894 HE22 GLN H 43 19.585 10.716 40.657 1.00 0.00 H +ATOM 3895 N GLY H 44 20.858 16.440 42.996 1.00 0.00 N +ATOM 3896 CA GLY H 44 21.376 16.527 44.340 1.00 0.00 C +ATOM 3897 C GLY H 44 21.303 17.918 44.914 1.00 0.00 C +ATOM 3898 O GLY H 44 21.669 18.925 44.315 1.00 0.00 O +ATOM 3899 H GLY H 44 20.001 16.480 42.930 1.00 0.00 H +ATOM 3900 HA2 GLY H 44 20.880 15.921 44.912 1.00 0.00 H +ATOM 3901 HA3 GLY H 44 22.299 16.229 44.345 1.00 0.00 H +ATOM 3902 N LEU H 45 20.777 17.897 46.128 1.00 0.00 N +ATOM 3903 CA LEU H 45 20.675 19.077 46.963 1.00 0.00 C +ATOM 3904 C LEU H 45 21.647 18.824 48.106 1.00 0.00 C +ATOM 3905 O LEU H 45 21.765 17.693 48.586 1.00 0.00 O +ATOM 3906 CB LEU H 45 19.245 19.206 47.465 1.00 0.00 C +ATOM 3907 CG LEU H 45 18.129 19.472 46.453 1.00 0.00 C +ATOM 3908 CD1 LEU H 45 16.785 19.260 47.098 1.00 0.00 C +ATOM 3909 CD2 LEU H 45 18.246 20.880 45.933 1.00 0.00 C +ATOM 3910 H LEU H 45 20.465 17.185 46.495 1.00 0.00 H +ATOM 3911 HA LEU H 45 20.888 19.901 46.498 1.00 0.00 H +ATOM 3912 HB2 LEU H 45 19.025 18.388 47.937 1.00 0.00 H +ATOM 3913 HB3 LEU H 45 19.227 19.923 48.118 1.00 0.00 H +ATOM 3914 HG LEU H 45 18.214 18.853 45.711 1.00 0.00 H +ATOM 3915 HD11 LEU H 45 16.084 19.431 46.450 1.00 0.00 H +ATOM 3916 HD12 LEU H 45 16.718 18.345 47.413 1.00 0.00 H +ATOM 3917 HD13 LEU H 45 16.686 19.868 47.848 1.00 0.00 H +ATOM 3918 HD21 LEU H 45 17.538 21.048 45.291 1.00 0.00 H +ATOM 3919 HD22 LEU H 45 18.168 21.505 46.671 1.00 0.00 H +ATOM 3920 HD23 LEU H 45 19.107 20.995 45.501 1.00 0.00 H +ATOM 3921 N GLU H 46 22.377 19.848 48.546 1.00 0.00 N +ATOM 3922 CA GLU H 46 23.352 19.675 49.607 1.00 0.00 C +ATOM 3923 C GLU H 46 23.203 20.777 50.653 1.00 0.00 C +ATOM 3924 O GLU H 46 23.255 21.959 50.325 1.00 0.00 O +ATOM 3925 CB GLU H 46 24.744 19.668 48.949 1.00 0.00 C +ATOM 3926 CG GLU H 46 25.945 19.648 49.896 1.00 0.00 C +ATOM 3927 CD GLU H 46 27.304 19.339 49.267 1.00 0.00 C +ATOM 3928 OE1 GLU H 46 27.674 19.930 48.247 1.00 0.00 O +ATOM 3929 OE2 GLU H 46 28.002 18.496 49.832 1.00 0.00 O +ATOM 3930 H GLU H 46 22.319 20.650 48.240 1.00 0.00 H +ATOM 3931 HA GLU H 46 23.217 18.839 50.080 1.00 0.00 H +ATOM 3932 HB2 GLU H 46 24.802 18.893 48.369 1.00 0.00 H +ATOM 3933 HB3 GLU H 46 24.816 20.452 48.383 1.00 0.00 H +ATOM 3934 HG2 GLU H 46 26.002 20.512 50.333 1.00 0.00 H +ATOM 3935 HG3 GLU H 46 25.775 18.991 50.589 1.00 0.00 H +ATOM 3936 N TRP H 47 22.979 20.406 51.924 1.00 0.00 N +ATOM 3937 CA TRP H 47 22.838 21.363 53.020 1.00 0.00 C +ATOM 3938 C TRP H 47 24.176 21.998 53.411 1.00 0.00 C +ATOM 3939 O TRP H 47 25.178 21.347 53.692 1.00 0.00 O +ATOM 3940 CB TRP H 47 22.195 20.637 54.214 1.00 0.00 C +ATOM 3941 CG TRP H 47 22.013 21.496 55.459 1.00 0.00 C +ATOM 3942 CD1 TRP H 47 20.975 22.379 55.577 1.00 0.00 C +ATOM 3943 CD2 TRP H 47 22.841 21.503 56.550 1.00 0.00 C +ATOM 3944 NE1 TRP H 47 21.152 22.954 56.738 1.00 0.00 N +ATOM 3945 CE2 TRP H 47 22.238 22.471 57.352 1.00 0.00 C +ATOM 3946 CE3 TRP H 47 23.997 20.852 56.977 1.00 0.00 C +ATOM 3947 CZ2 TRP H 47 22.777 22.805 58.596 1.00 0.00 C +ATOM 3948 CZ3 TRP H 47 24.543 21.184 58.219 1.00 0.00 C +ATOM 3949 CH2 TRP H 47 23.935 22.151 59.024 1.00 0.00 C +ATOM 3950 H TRP H 47 22.905 19.585 52.169 1.00 0.00 H +ATOM 3951 HA TRP H 47 22.271 22.095 52.730 1.00 0.00 H +ATOM 3952 HB2 TRP H 47 21.329 20.297 53.941 1.00 0.00 H +ATOM 3953 HB3 TRP H 47 22.742 19.869 54.443 1.00 0.00 H +ATOM 3954 HD1 TRP H 47 20.292 22.536 54.965 1.00 0.00 H +ATOM 3955 HE1 TRP H 47 20.638 23.562 57.064 1.00 0.00 H +ATOM 3956 HE3 TRP H 47 24.399 20.206 56.443 1.00 0.00 H +ATOM 3957 HZ2 TRP H 47 22.373 23.451 59.130 1.00 0.00 H +ATOM 3958 HZ3 TRP H 47 25.316 20.759 58.512 1.00 0.00 H +ATOM 3959 HH2 TRP H 47 24.304 22.361 59.851 1.00 0.00 H +ATOM 3960 N ILE H 48 24.168 23.326 53.419 1.00 0.00 N +ATOM 3961 CA ILE H 48 25.341 24.139 53.699 1.00 0.00 C +ATOM 3962 C ILE H 48 25.327 24.519 55.175 1.00 0.00 C +ATOM 3963 O ILE H 48 26.301 24.301 55.896 1.00 0.00 O +ATOM 3964 CB ILE H 48 25.296 25.397 52.773 1.00 0.00 C +ATOM 3965 CG1 ILE H 48 25.368 24.948 51.331 1.00 0.00 C +ATOM 3966 CG2 ILE H 48 26.433 26.355 53.075 1.00 0.00 C +ATOM 3967 CD1 ILE H 48 25.218 26.109 50.339 1.00 0.00 C +ATOM 3968 H ILE H 48 23.462 23.789 53.257 1.00 0.00 H +ATOM 3969 HA ILE H 48 26.163 23.657 53.520 1.00 0.00 H +ATOM 3970 HB ILE H 48 24.465 25.870 52.936 1.00 0.00 H +ATOM 3971 HG12 ILE H 48 26.216 24.504 51.177 1.00 0.00 H +ATOM 3972 HG13 ILE H 48 24.671 24.294 51.165 1.00 0.00 H +ATOM 3973 HG21 ILE H 48 26.375 27.122 52.484 1.00 0.00 H +ATOM 3974 HG22 ILE H 48 26.371 26.651 53.996 1.00 0.00 H +ATOM 3975 HG23 ILE H 48 27.281 25.905 52.938 1.00 0.00 H +ATOM 3976 HD11 ILE H 48 25.271 25.769 49.432 1.00 0.00 H +ATOM 3977 HD12 ILE H 48 24.359 26.540 50.472 1.00 0.00 H +ATOM 3978 HD13 ILE H 48 25.929 26.753 50.484 1.00 0.00 H +ATOM 3979 N GLY H 49 24.212 25.092 55.630 1.00 0.00 N +ATOM 3980 CA GLY H 49 24.096 25.500 57.013 1.00 0.00 C +ATOM 3981 C GLY H 49 22.934 26.442 57.243 1.00 0.00 C +ATOM 3982 O GLY H 49 22.271 26.892 56.302 1.00 0.00 O +ATOM 3983 H GLY H 49 23.517 25.250 55.149 1.00 0.00 H +ATOM 3984 HA2 GLY H 49 23.987 24.714 57.571 1.00 0.00 H +ATOM 3985 HA3 GLY H 49 24.919 25.932 57.290 1.00 0.00 H +ATOM 3986 N TYR H 50 22.698 26.739 58.527 1.00 0.00 N +ATOM 3987 CA TYR H 50 21.659 27.686 58.882 1.00 0.00 C +ATOM 3988 C TYR H 50 22.072 28.724 59.915 1.00 0.00 C +ATOM 3989 O TYR H 50 23.048 28.560 60.647 1.00 0.00 O +ATOM 3990 CB TYR H 50 20.400 26.927 59.379 1.00 0.00 C +ATOM 3991 CG TYR H 50 20.349 26.291 60.765 1.00 0.00 C +ATOM 3992 CD1 TYR H 50 20.151 27.100 61.894 1.00 0.00 C +ATOM 3993 CD2 TYR H 50 20.463 24.902 60.919 1.00 0.00 C +ATOM 3994 CE1 TYR H 50 20.069 26.543 63.169 1.00 0.00 C +ATOM 3995 CE2 TYR H 50 20.377 24.333 62.200 1.00 0.00 C +ATOM 3996 CZ TYR H 50 20.182 25.161 63.316 1.00 0.00 C +ATOM 3997 OH TYR H 50 20.115 24.621 64.587 1.00 0.00 O +ATOM 3998 H TYR H 50 23.127 26.403 59.193 1.00 0.00 H +ATOM 3999 HA TYR H 50 21.469 28.181 58.070 1.00 0.00 H +ATOM 4000 HB2 TYR H 50 19.657 27.548 59.326 1.00 0.00 H +ATOM 4001 HB3 TYR H 50 20.225 26.220 58.738 1.00 0.00 H +ATOM 4002 HD1 TYR H 50 20.073 28.021 61.790 1.00 0.00 H +ATOM 4003 HD2 TYR H 50 20.595 24.359 60.175 1.00 0.00 H +ATOM 4004 HE1 TYR H 50 19.940 27.086 63.913 1.00 0.00 H +ATOM 4005 HE2 TYR H 50 20.449 23.412 62.308 1.00 0.00 H +ATOM 4006 HH TYR H 50 20.647 23.973 64.645 1.00 0.00 H +ATOM 4007 N ILE H 51 21.279 29.801 59.953 1.00 0.00 N +ATOM 4008 CA ILE H 51 21.436 30.883 60.913 1.00 0.00 C +ATOM 4009 C ILE H 51 20.136 31.197 61.658 1.00 0.00 C +ATOM 4010 O ILE H 51 19.036 31.052 61.124 1.00 0.00 O +ATOM 4011 CB ILE H 51 21.985 32.162 60.175 1.00 0.00 C +ATOM 4012 CG1 ILE H 51 22.128 33.299 61.185 1.00 0.00 C +ATOM 4013 CG2 ILE H 51 21.067 32.575 59.015 1.00 0.00 C +ATOM 4014 CD1 ILE H 51 23.304 34.241 60.938 1.00 0.00 C +ATOM 4015 H ILE H 51 20.624 29.919 59.408 1.00 0.00 H +ATOM 4016 HA ILE H 51 22.074 30.597 61.585 1.00 0.00 H +ATOM 4017 HB ILE H 51 22.853 31.957 59.794 1.00 0.00 H +ATOM 4018 HG12 ILE H 51 21.309 33.819 61.184 1.00 0.00 H +ATOM 4019 HG13 ILE H 51 22.219 32.916 62.071 1.00 0.00 H +ATOM 4020 HG21 ILE H 51 21.429 33.363 58.580 1.00 0.00 H +ATOM 4021 HG22 ILE H 51 21.010 31.850 58.373 1.00 0.00 H +ATOM 4022 HG23 ILE H 51 20.182 32.773 59.358 1.00 0.00 H +ATOM 4023 HD11 ILE H 51 23.318 34.928 61.623 1.00 0.00 H +ATOM 4024 HD12 ILE H 51 24.133 33.739 60.968 1.00 0.00 H +ATOM 4025 HD13 ILE H 51 23.209 34.656 60.066 1.00 0.00 H +ATOM 4026 N SER H 52 20.264 31.579 62.936 1.00 0.00 N +ATOM 4027 CA SER H 52 19.139 32.054 63.729 1.00 0.00 C +ATOM 4028 C SER H 52 19.182 33.574 63.790 1.00 0.00 C +ATOM 4029 O SER H 52 20.114 34.148 64.349 1.00 0.00 O +ATOM 4030 CB SER H 52 19.189 31.548 65.141 1.00 0.00 C +ATOM 4031 OG SER H 52 18.566 30.291 65.284 1.00 0.00 O +ATOM 4032 H SER H 52 21.011 31.567 63.362 1.00 0.00 H +ATOM 4033 HA SER H 52 18.329 31.728 63.306 1.00 0.00 H +ATOM 4034 HB2 SER H 52 20.114 31.482 65.426 1.00 0.00 H +ATOM 4035 HB3 SER H 52 18.757 32.189 65.727 1.00 0.00 H +ATOM 4036 HG SER H 52 18.616 30.043 66.085 1.00 0.00 H +ATOM 4037 N PRO H 52A 18.229 34.286 63.196 1.00 0.00 N +ATOM 4038 CA PRO H 52A 17.911 35.670 63.534 1.00 0.00 C +ATOM 4039 C PRO H 52A 17.440 35.768 64.979 1.00 0.00 C +ATOM 4040 O PRO H 52A 16.527 35.060 65.418 1.00 0.00 O +ATOM 4041 CB PRO H 52A 16.854 36.061 62.558 1.00 0.00 C +ATOM 4042 CG PRO H 52A 16.981 35.059 61.411 1.00 0.00 C +ATOM 4043 CD PRO H 52A 17.422 33.787 62.091 1.00 0.00 C +ATOM 4044 HA PRO H 52A 18.676 36.264 63.474 1.00 0.00 H +ATOM 4045 HB2 PRO H 52A 15.973 36.023 62.961 1.00 0.00 H +ATOM 4046 HB3 PRO H 52A 16.984 36.970 62.246 1.00 0.00 H +ATOM 4047 HG2 PRO H 52A 16.138 34.940 60.947 1.00 0.00 H +ATOM 4048 HG3 PRO H 52A 17.629 35.353 60.752 1.00 0.00 H +ATOM 4049 HD2 PRO H 52A 16.667 33.263 62.402 1.00 0.00 H +ATOM 4050 HD3 PRO H 52A 17.936 33.219 61.496 1.00 0.00 H +ATOM 4051 N GLY H 53 18.089 36.649 65.730 1.00 0.00 N +ATOM 4052 CA GLY H 53 17.764 36.845 67.136 1.00 0.00 C +ATOM 4053 C GLY H 53 18.913 36.308 67.962 1.00 0.00 C +ATOM 4054 O GLY H 53 19.787 37.025 68.456 1.00 0.00 O +ATOM 4055 H GLY H 53 18.727 37.148 65.441 1.00 0.00 H +ATOM 4056 HA2 GLY H 53 17.623 37.786 67.323 1.00 0.00 H +ATOM 4057 HA3 GLY H 53 16.941 36.384 67.361 1.00 0.00 H +ATOM 4058 N ASN H 54 18.862 34.980 67.965 1.00 0.00 N +ATOM 4059 CA ASN H 54 19.812 34.102 68.616 1.00 0.00 C +ATOM 4060 C ASN H 54 21.260 34.300 68.210 1.00 0.00 C +ATOM 4061 O ASN H 54 22.188 34.356 69.020 1.00 0.00 O +ATOM 4062 CB ASN H 54 19.434 32.694 68.297 1.00 0.00 C +ATOM 4063 CG ASN H 54 19.038 31.825 69.448 1.00 0.00 C +ATOM 4064 OD1 ASN H 54 19.439 30.671 69.498 1.00 0.00 O +ATOM 4065 ND2 ASN H 54 18.232 32.328 70.371 1.00 0.00 N +ATOM 4066 H ASN H 54 18.236 34.548 67.564 1.00 0.00 H +ATOM 4067 HA ASN H 54 19.766 34.312 69.562 1.00 0.00 H +ATOM 4068 HB2 ASN H 54 18.698 32.714 67.666 1.00 0.00 H +ATOM 4069 HB3 ASN H 54 20.183 32.275 67.845 1.00 0.00 H +ATOM 4070 HD21 ASN H 54 17.975 31.839 71.030 1.00 0.00 H +ATOM 4071 HD22 ASN H 54 17.965 33.143 70.311 1.00 0.00 H +ATOM 4072 N GLY H 55 21.385 34.361 66.884 1.00 0.00 N +ATOM 4073 CA GLY H 55 22.666 34.446 66.230 1.00 0.00 C +ATOM 4074 C GLY H 55 23.229 33.050 66.005 1.00 0.00 C +ATOM 4075 O GLY H 55 24.268 32.967 65.347 1.00 0.00 O +ATOM 4076 H GLY H 55 20.716 34.353 66.343 1.00 0.00 H +ATOM 4077 HA2 GLY H 55 22.574 34.907 65.381 1.00 0.00 H +ATOM 4078 HA3 GLY H 55 23.280 34.967 66.771 1.00 0.00 H +ATOM 4079 N ASP H 56 22.605 31.947 66.482 1.00 0.00 N +ATOM 4080 CA ASP H 56 23.212 30.638 66.306 1.00 0.00 C +ATOM 4081 C ASP H 56 23.268 30.155 64.860 1.00 0.00 C +ATOM 4082 O ASP H 56 22.300 30.107 64.097 1.00 0.00 O +ATOM 4083 CB ASP H 56 22.508 29.542 67.104 1.00 0.00 C +ATOM 4084 CG ASP H 56 23.506 28.489 67.575 1.00 0.00 C +ATOM 4085 OD1 ASP H 56 23.946 27.642 66.807 1.00 0.00 O +ATOM 4086 OD2 ASP H 56 23.868 28.498 68.737 1.00 0.00 O +ATOM 4087 H ASP H 56 21.852 31.949 66.897 1.00 0.00 H +ATOM 4088 HA ASP H 56 24.114 30.781 66.632 1.00 0.00 H +ATOM 4089 HB2 ASP H 56 22.058 29.932 67.869 1.00 0.00 H +ATOM 4090 HB3 ASP H 56 21.825 29.124 66.556 1.00 0.00 H +ATOM 4091 N ILE H 57 24.521 29.823 64.542 1.00 0.00 N +ATOM 4092 CA ILE H 57 24.896 29.293 63.255 1.00 0.00 C +ATOM 4093 C ILE H 57 25.418 27.869 63.396 1.00 0.00 C +ATOM 4094 O ILE H 57 26.226 27.519 64.259 1.00 0.00 O +ATOM 4095 CB ILE H 57 25.965 30.218 62.644 1.00 0.00 C +ATOM 4096 CG1 ILE H 57 25.413 31.618 62.444 1.00 0.00 C +ATOM 4097 CG2 ILE H 57 26.366 29.698 61.282 1.00 0.00 C +ATOM 4098 CD1 ILE H 57 26.485 32.681 62.157 1.00 0.00 C +ATOM 4099 H ILE H 57 25.181 29.905 65.087 1.00 0.00 H +ATOM 4100 HA ILE H 57 24.123 29.260 62.669 1.00 0.00 H +ATOM 4101 HB ILE H 57 26.721 30.239 63.251 1.00 0.00 H +ATOM 4102 HG12 ILE H 57 24.781 31.604 61.709 1.00 0.00 H +ATOM 4103 HG13 ILE H 57 24.919 31.877 63.238 1.00 0.00 H +ATOM 4104 HG21 ILE H 57 27.039 30.281 60.898 1.00 0.00 H +ATOM 4105 HG22 ILE H 57 26.727 28.802 61.371 1.00 0.00 H +ATOM 4106 HG23 ILE H 57 25.589 29.676 60.702 1.00 0.00 H +ATOM 4107 HD11 ILE H 57 26.061 33.546 62.041 1.00 0.00 H +ATOM 4108 HD12 ILE H 57 27.106 32.723 62.901 1.00 0.00 H +ATOM 4109 HD13 ILE H 57 26.966 32.446 61.348 1.00 0.00 H +ATOM 4110 N LYS H 58 24.877 27.033 62.512 1.00 0.00 N +ATOM 4111 CA LYS H 58 25.335 25.662 62.334 1.00 0.00 C +ATOM 4112 C LYS H 58 25.842 25.500 60.893 1.00 0.00 C +ATOM 4113 O LYS H 58 25.262 26.057 59.957 1.00 0.00 O +ATOM 4114 CB LYS H 58 24.185 24.693 62.590 1.00 0.00 C +ATOM 4115 CG LYS H 58 23.586 24.727 63.991 1.00 0.00 C +ATOM 4116 CD LYS H 58 24.542 24.240 65.066 1.00 0.00 C +ATOM 4117 CE LYS H 58 23.765 24.145 66.367 1.00 0.00 C +ATOM 4118 NZ LYS H 58 24.586 23.592 67.427 1.00 0.00 N +ATOM 4119 H LYS H 58 24.226 27.251 61.994 1.00 0.00 H +ATOM 4120 HA LYS H 58 26.049 25.468 62.961 1.00 0.00 H +ATOM 4121 HB2 LYS H 58 23.480 24.879 61.951 1.00 0.00 H +ATOM 4122 HB3 LYS H 58 24.498 23.792 62.413 1.00 0.00 H +ATOM 4123 HG2 LYS H 58 23.313 25.635 64.197 1.00 0.00 H +ATOM 4124 HG3 LYS H 58 22.785 24.179 64.007 1.00 0.00 H +ATOM 4125 HD2 LYS H 58 24.912 23.376 64.827 1.00 0.00 H +ATOM 4126 HD3 LYS H 58 25.289 24.852 65.160 1.00 0.00 H +ATOM 4127 HE2 LYS H 58 23.450 25.026 66.624 1.00 0.00 H +ATOM 4128 HE3 LYS H 58 22.980 23.589 66.239 1.00 0.00 H +ATOM 4129 HZ1 LYS H 58 24.095 23.045 67.928 1.00 0.00 H +ATOM 4130 HZ2 LYS H 58 25.265 23.139 67.072 1.00 0.00 H +ATOM 4131 HZ3 LYS H 58 24.903 24.252 67.932 1.00 0.00 H +ATOM 4132 N TYR H 59 26.952 24.783 60.698 1.00 0.00 N +ATOM 4133 CA TYR H 59 27.494 24.524 59.371 1.00 0.00 C +ATOM 4134 C TYR H 59 27.710 23.052 59.130 1.00 0.00 C +ATOM 4135 O TYR H 59 27.886 22.236 60.034 1.00 0.00 O +ATOM 4136 CB TYR H 59 28.869 25.102 59.102 1.00 0.00 C +ATOM 4137 CG TYR H 59 28.956 26.598 59.016 1.00 0.00 C +ATOM 4138 CD1 TYR H 59 28.669 27.247 57.817 1.00 0.00 C +ATOM 4139 CD2 TYR H 59 29.306 27.315 60.156 1.00 0.00 C +ATOM 4140 CE1 TYR H 59 28.714 28.635 57.766 1.00 0.00 C +ATOM 4141 CE2 TYR H 59 29.351 28.700 60.107 1.00 0.00 C +ATOM 4142 CZ TYR H 59 29.054 29.345 58.911 1.00 0.00 C +ATOM 4143 OH TYR H 59 29.061 30.715 58.878 1.00 0.00 O +ATOM 4144 H TYR H 59 27.410 24.434 61.337 1.00 0.00 H +ATOM 4145 HA TYR H 59 26.824 24.937 58.804 1.00 0.00 H +ATOM 4146 HB2 TYR H 59 29.468 24.802 59.803 1.00 0.00 H +ATOM 4147 HB3 TYR H 59 29.198 24.729 58.269 1.00 0.00 H +ATOM 4148 HD1 TYR H 59 28.449 26.756 57.058 1.00 0.00 H +ATOM 4149 HD2 TYR H 59 29.509 26.868 60.946 1.00 0.00 H +ATOM 4150 HE1 TYR H 59 28.519 29.083 56.975 1.00 0.00 H +ATOM 4151 HE2 TYR H 59 29.577 29.191 60.864 1.00 0.00 H +ATOM 4152 HH TYR H 59 28.793 31.015 59.615 1.00 0.00 H +ATOM 4153 N ASN H 60 27.745 22.768 57.833 1.00 0.00 N +ATOM 4154 CA ASN H 60 28.157 21.480 57.324 1.00 0.00 C +ATOM 4155 C ASN H 60 29.670 21.603 57.428 1.00 0.00 C +ATOM 4156 O ASN H 60 30.230 22.648 57.083 1.00 0.00 O +ATOM 4157 CB ASN H 60 27.688 21.373 55.881 1.00 0.00 C +ATOM 4158 CG ASN H 60 28.072 20.120 55.120 1.00 0.00 C +ATOM 4159 OD1 ASN H 60 29.212 19.666 55.117 1.00 0.00 O +ATOM 4160 ND2 ASN H 60 27.098 19.535 54.446 1.00 0.00 N +ATOM 4161 H ASN H 60 27.526 23.330 57.220 1.00 0.00 H +ATOM 4162 HA ASN H 60 27.810 20.698 57.782 1.00 0.00 H +ATOM 4163 HB2 ASN H 60 26.721 21.445 55.873 1.00 0.00 H +ATOM 4164 HB3 ASN H 60 28.034 22.138 55.395 1.00 0.00 H +ATOM 4165 HD21 ASN H 60 27.257 18.821 53.993 1.00 0.00 H +ATOM 4166 HD22 ASN H 60 26.305 19.868 54.460 1.00 0.00 H +ATOM 4167 N GLU H 61 30.346 20.569 57.927 1.00 0.00 N +ATOM 4168 CA GLU H 61 31.800 20.589 58.078 1.00 0.00 C +ATOM 4169 C GLU H 61 32.574 20.905 56.798 1.00 0.00 C +ATOM 4170 O GLU H 61 33.586 21.611 56.832 1.00 0.00 O +ATOM 4171 CB GLU H 61 32.245 19.240 58.650 1.00 0.00 C +ATOM 4172 CG GLU H 61 31.680 17.987 57.958 1.00 0.00 C +ATOM 4173 CD GLU H 61 31.907 16.656 58.680 1.00 0.00 C +ATOM 4174 OE1 GLU H 61 32.222 16.641 59.876 1.00 0.00 O +ATOM 4175 OE2 GLU H 61 31.749 15.619 58.033 1.00 0.00 O +ATOM 4176 H GLU H 61 29.975 19.838 58.187 1.00 0.00 H +ATOM 4177 HA GLU H 61 32.010 21.320 58.680 1.00 0.00 H +ATOM 4178 HB2 GLU H 61 33.213 19.198 58.613 1.00 0.00 H +ATOM 4179 HB3 GLU H 61 31.995 19.209 59.587 1.00 0.00 H +ATOM 4180 HG2 GLU H 61 30.725 18.110 57.837 1.00 0.00 H +ATOM 4181 HG3 GLU H 61 32.072 17.925 57.073 1.00 0.00 H +ATOM 4182 N LYS H 62 32.030 20.432 55.662 1.00 0.00 N +ATOM 4183 CA LYS H 62 32.552 20.675 54.318 1.00 0.00 C +ATOM 4184 C LYS H 62 32.547 22.150 53.933 1.00 0.00 C +ATOM 4185 O LYS H 62 33.428 22.613 53.205 1.00 0.00 O +ATOM 4186 CB LYS H 62 31.709 19.855 53.337 1.00 0.00 C +ATOM 4187 CG LYS H 62 31.993 19.991 51.859 1.00 0.00 C +ATOM 4188 CD LYS H 62 31.190 18.948 51.094 1.00 0.00 C +ATOM 4189 CE LYS H 62 31.475 19.062 49.589 1.00 0.00 C +ATOM 4190 NZ LYS H 62 30.819 17.993 48.858 1.00 0.00 N +ATOM 4191 H LYS H 62 31.322 19.944 55.661 1.00 0.00 H +ATOM 4192 HA LYS H 62 33.483 20.403 54.291 1.00 0.00 H +ATOM 4193 HB2 LYS H 62 31.808 18.919 53.572 1.00 0.00 H +ATOM 4194 HB3 LYS H 62 30.778 20.087 53.482 1.00 0.00 H +ATOM 4195 HG2 LYS H 62 31.759 20.882 51.555 1.00 0.00 H +ATOM 4196 HG3 LYS H 62 32.941 19.873 51.689 1.00 0.00 H +ATOM 4197 HD2 LYS H 62 31.419 18.059 51.407 1.00 0.00 H +ATOM 4198 HD3 LYS H 62 30.243 19.072 51.261 1.00 0.00 H +ATOM 4199 HE2 LYS H 62 31.166 19.921 49.261 1.00 0.00 H +ATOM 4200 HE3 LYS H 62 32.432 19.027 49.433 1.00 0.00 H +ATOM 4201 HZ1 LYS H 62 31.336 17.735 48.181 1.00 0.00 H +ATOM 4202 HZ2 LYS H 62 30.678 17.304 49.403 1.00 0.00 H +ATOM 4203 HZ3 LYS H 62 30.040 18.284 48.541 1.00 0.00 H +ATOM 4204 N PHE H 63 31.552 22.882 54.449 1.00 0.00 N +ATOM 4205 CA PHE H 63 31.385 24.296 54.163 1.00 0.00 C +ATOM 4206 C PHE H 63 31.906 25.273 55.202 1.00 0.00 C +ATOM 4207 O PHE H 63 31.830 26.483 54.970 1.00 0.00 O +ATOM 4208 CB PHE H 63 29.912 24.589 53.927 1.00 0.00 C +ATOM 4209 CG PHE H 63 29.472 23.981 52.612 1.00 0.00 C +ATOM 4210 CD1 PHE H 63 29.778 24.644 51.414 1.00 0.00 C +ATOM 4211 CD2 PHE H 63 28.803 22.750 52.605 1.00 0.00 C +ATOM 4212 CE1 PHE H 63 29.413 24.059 50.196 1.00 0.00 C +ATOM 4213 CE2 PHE H 63 28.442 22.175 51.385 1.00 0.00 C +ATOM 4214 CZ PHE H 63 28.747 22.825 50.182 1.00 0.00 C +ATOM 4215 H PHE H 63 30.955 22.561 54.978 1.00 0.00 H +ATOM 4216 HA PHE H 63 31.937 24.444 53.379 1.00 0.00 H +ATOM 4217 HB2 PHE H 63 29.381 24.227 54.654 1.00 0.00 H +ATOM 4218 HB3 PHE H 63 29.762 25.547 53.916 1.00 0.00 H +ATOM 4219 HD1 PHE H 63 30.218 25.463 51.429 1.00 0.00 H +ATOM 4220 HD2 PHE H 63 28.601 22.320 53.405 1.00 0.00 H +ATOM 4221 HE1 PHE H 63 29.612 24.489 49.396 1.00 0.00 H +ATOM 4222 HE2 PHE H 63 27.998 21.358 51.371 1.00 0.00 H +ATOM 4223 HZ PHE H 63 28.507 22.437 49.372 1.00 0.00 H +ATOM 4224 N LYS H 64 32.438 24.790 56.344 1.00 0.00 N +ATOM 4225 CA LYS H 64 33.015 25.668 57.359 1.00 0.00 C +ATOM 4226 C LYS H 64 34.241 26.350 56.779 1.00 0.00 C +ATOM 4227 O LYS H 64 35.159 25.682 56.299 1.00 0.00 O +ATOM 4228 CB LYS H 64 33.442 24.885 58.601 1.00 0.00 C +ATOM 4229 CG LYS H 64 32.349 24.659 59.636 1.00 0.00 C +ATOM 4230 CD LYS H 64 32.844 23.848 60.831 1.00 0.00 C +ATOM 4231 CE LYS H 64 31.680 23.553 61.775 1.00 0.00 C +ATOM 4232 NZ LYS H 64 32.133 22.843 62.957 1.00 0.00 N +ATOM 4233 H LYS H 64 32.470 23.953 56.541 1.00 0.00 H +ATOM 4234 HA LYS H 64 32.340 26.315 57.617 1.00 0.00 H +ATOM 4235 HB2 LYS H 64 33.784 24.022 58.319 1.00 0.00 H +ATOM 4236 HB3 LYS H 64 34.176 25.356 59.025 1.00 0.00 H +ATOM 4237 HG2 LYS H 64 32.016 25.516 59.945 1.00 0.00 H +ATOM 4238 HG3 LYS H 64 31.603 24.198 59.221 1.00 0.00 H +ATOM 4239 HD2 LYS H 64 33.242 23.018 60.526 1.00 0.00 H +ATOM 4240 HD3 LYS H 64 33.536 24.339 61.301 1.00 0.00 H +ATOM 4241 HE2 LYS H 64 31.253 24.384 62.037 1.00 0.00 H +ATOM 4242 HE3 LYS H 64 31.011 23.024 61.313 1.00 0.00 H +ATOM 4243 HZ1 LYS H 64 31.762 23.204 63.681 1.00 0.00 H +ATOM 4244 HZ2 LYS H 64 31.896 21.987 62.898 1.00 0.00 H +ATOM 4245 HZ3 LYS H 64 33.019 22.902 63.018 1.00 0.00 H +ATOM 4246 N GLY H 65 34.230 27.688 56.748 1.00 0.00 N +ATOM 4247 CA GLY H 65 35.351 28.446 56.199 1.00 0.00 C +ATOM 4248 C GLY H 65 35.125 28.825 54.737 1.00 0.00 C +ATOM 4249 O GLY H 65 35.670 29.807 54.227 1.00 0.00 O +ATOM 4250 H GLY H 65 33.582 28.171 57.041 1.00 0.00 H +ATOM 4251 HA2 GLY H 65 35.484 29.251 56.724 1.00 0.00 H +ATOM 4252 HA3 GLY H 65 36.163 27.921 56.274 1.00 0.00 H +ATOM 4253 N LYS H 66 34.323 27.985 54.072 1.00 0.00 N +ATOM 4254 CA LYS H 66 33.875 28.159 52.704 1.00 0.00 C +ATOM 4255 C LYS H 66 32.710 29.140 52.632 1.00 0.00 C +ATOM 4256 O LYS H 66 32.682 30.041 51.795 1.00 0.00 O +ATOM 4257 CB LYS H 66 33.441 26.809 52.165 1.00 0.00 C +ATOM 4258 CG LYS H 66 33.067 26.817 50.696 1.00 0.00 C +ATOM 4259 CD LYS H 66 34.368 27.022 49.966 1.00 0.00 C +ATOM 4260 CE LYS H 66 34.047 27.420 48.573 1.00 0.00 C +ATOM 4261 NZ LYS H 66 35.285 27.653 47.863 1.00 0.00 N +ATOM 4262 H LYS H 66 34.016 27.267 54.432 1.00 0.00 H +ATOM 4263 HA LYS H 66 34.603 28.519 52.173 1.00 0.00 H +ATOM 4264 HB2 LYS H 66 34.159 26.171 52.302 1.00 0.00 H +ATOM 4265 HB3 LYS H 66 32.681 26.496 52.680 1.00 0.00 H +ATOM 4266 HG2 LYS H 66 32.646 25.983 50.436 1.00 0.00 H +ATOM 4267 HG3 LYS H 66 32.437 27.527 50.498 1.00 0.00 H +ATOM 4268 HD2 LYS H 66 34.898 27.707 50.402 1.00 0.00 H +ATOM 4269 HD3 LYS H 66 34.895 26.208 49.974 1.00 0.00 H +ATOM 4270 HE2 LYS H 66 33.533 26.724 48.134 1.00 0.00 H +ATOM 4271 HE3 LYS H 66 33.501 28.222 48.569 1.00 0.00 H +ATOM 4272 HZ1 LYS H 66 35.396 28.527 47.739 1.00 0.00 H +ATOM 4273 HZ2 LYS H 66 35.965 27.333 48.339 1.00 0.00 H +ATOM 4274 HZ3 LYS H 66 35.257 27.243 47.074 1.00 0.00 H +ATOM 4275 N ALA H 67 31.748 28.954 53.540 1.00 0.00 N +ATOM 4276 CA ALA H 67 30.545 29.765 53.596 1.00 0.00 C +ATOM 4277 C ALA H 67 30.457 30.538 54.900 1.00 0.00 C +ATOM 4278 O ALA H 67 30.868 30.011 55.930 1.00 0.00 O +ATOM 4279 CB ALA H 67 29.330 28.860 53.461 1.00 0.00 C +ATOM 4280 H ALA H 67 31.783 28.344 54.145 1.00 0.00 H +ATOM 4281 HA ALA H 67 30.573 30.406 52.869 1.00 0.00 H +ATOM 4282 HB1 ALA H 67 28.522 29.395 53.498 1.00 0.00 H +ATOM 4283 HB2 ALA H 67 29.368 28.391 52.613 1.00 0.00 H +ATOM 4284 HB3 ALA H 67 29.324 28.216 54.186 1.00 0.00 H +ATOM 4285 N THR H 68 29.969 31.786 54.917 1.00 0.00 N +ATOM 4286 CA THR H 68 29.823 32.540 56.160 1.00 0.00 C +ATOM 4287 C THR H 68 28.407 33.083 56.251 1.00 0.00 C +ATOM 4288 O THR H 68 28.025 33.957 55.473 1.00 0.00 O +ATOM 4289 CB THR H 68 30.825 33.716 56.220 1.00 0.00 C +ATOM 4290 OG1 THR H 68 32.105 33.107 56.213 1.00 0.00 O +ATOM 4291 CG2 THR H 68 30.663 34.627 57.429 1.00 0.00 C +ATOM 4292 H THR H 68 29.717 32.211 54.213 1.00 0.00 H +ATOM 4293 HA THR H 68 30.005 31.945 56.904 1.00 0.00 H +ATOM 4294 HB THR H 68 30.676 34.310 55.467 1.00 0.00 H +ATOM 4295 HG1 THR H 68 32.018 32.272 56.229 1.00 0.00 H +ATOM 4296 HG21 THR H 68 31.325 35.335 57.392 1.00 0.00 H +ATOM 4297 HG22 THR H 68 29.774 35.016 57.425 1.00 0.00 H +ATOM 4298 HG23 THR H 68 30.786 34.112 58.242 1.00 0.00 H +ATOM 4299 N LEU H 69 27.605 32.603 57.209 1.00 0.00 N +ATOM 4300 CA LEU H 69 26.230 33.045 57.298 1.00 0.00 C +ATOM 4301 C LEU H 69 26.079 34.193 58.258 1.00 0.00 C +ATOM 4302 O LEU H 69 26.694 34.286 59.313 1.00 0.00 O +ATOM 4303 CB LEU H 69 25.362 31.860 57.700 1.00 0.00 C +ATOM 4304 CG LEU H 69 25.597 30.604 56.850 1.00 0.00 C +ATOM 4305 CD1 LEU H 69 24.626 29.524 57.257 1.00 0.00 C +ATOM 4306 CD2 LEU H 69 25.420 30.920 55.385 1.00 0.00 C +ATOM 4307 H LEU H 69 27.843 32.029 57.804 1.00 0.00 H +ATOM 4308 HA LEU H 69 25.942 33.375 56.432 1.00 0.00 H +ATOM 4309 HB2 LEU H 69 25.531 31.647 58.631 1.00 0.00 H +ATOM 4310 HB3 LEU H 69 24.429 32.116 57.633 1.00 0.00 H +ATOM 4311 HG LEU H 69 26.505 30.294 56.996 1.00 0.00 H +ATOM 4312 HD11 LEU H 69 24.778 28.732 56.718 1.00 0.00 H +ATOM 4313 HD12 LEU H 69 24.757 29.307 58.193 1.00 0.00 H +ATOM 4314 HD13 LEU H 69 23.718 29.837 57.122 1.00 0.00 H +ATOM 4315 HD21 LEU H 69 25.571 30.118 54.860 1.00 0.00 H +ATOM 4316 HD22 LEU H 69 24.518 31.242 55.230 1.00 0.00 H +ATOM 4317 HD23 LEU H 69 26.057 31.603 55.122 1.00 0.00 H +ATOM 4318 N THR H 70 25.287 35.123 57.767 1.00 0.00 N +ATOM 4319 CA THR H 70 24.947 36.362 58.439 1.00 0.00 C +ATOM 4320 C THR H 70 23.432 36.521 58.283 1.00 0.00 C +ATOM 4321 O THR H 70 22.750 35.801 57.541 1.00 0.00 O +ATOM 4322 CB THR H 70 25.766 37.510 57.754 1.00 0.00 C +ATOM 4323 OG1 THR H 70 27.025 37.429 58.407 1.00 0.00 O +ATOM 4324 CG2 THR H 70 25.222 38.933 57.848 1.00 0.00 C +ATOM 4325 H THR H 70 24.914 35.048 56.996 1.00 0.00 H +ATOM 4326 HA THR H 70 25.166 36.379 59.384 1.00 0.00 H +ATOM 4327 HB THR H 70 25.759 37.367 56.795 1.00 0.00 H +ATOM 4328 HG1 THR H 70 27.122 36.662 58.734 1.00 0.00 H +ATOM 4329 HG21 THR H 70 25.821 39.540 57.386 1.00 0.00 H +ATOM 4330 HG22 THR H 70 24.344 38.972 57.438 1.00 0.00 H +ATOM 4331 HG23 THR H 70 25.155 39.193 58.780 1.00 0.00 H +ATOM 4332 N ALA H 71 22.918 37.432 59.101 1.00 0.00 N +ATOM 4333 CA ALA H 71 21.528 37.834 59.096 1.00 0.00 C +ATOM 4334 C ALA H 71 21.516 39.266 59.598 1.00 0.00 C +ATOM 4335 O ALA H 71 22.341 39.689 60.417 1.00 0.00 O +ATOM 4336 CB ALA H 71 20.701 36.984 60.044 1.00 0.00 C +ATOM 4337 H ALA H 71 23.388 37.844 59.692 1.00 0.00 H +ATOM 4338 HA ALA H 71 21.150 37.736 58.208 1.00 0.00 H +ATOM 4339 HB1 ALA H 71 19.777 37.277 60.019 1.00 0.00 H +ATOM 4340 HB2 ALA H 71 20.753 36.054 59.774 1.00 0.00 H +ATOM 4341 HB3 ALA H 71 21.045 37.078 60.946 1.00 0.00 H +ATOM 4342 N ASP H 72 20.570 40.035 59.081 1.00 0.00 N +ATOM 4343 CA ASP H 72 20.448 41.422 59.462 1.00 0.00 C +ATOM 4344 C ASP H 72 18.988 41.580 59.835 1.00 0.00 C +ATOM 4345 O ASP H 72 18.111 41.621 58.969 1.00 0.00 O +ATOM 4346 CB ASP H 72 20.839 42.287 58.269 1.00 0.00 C +ATOM 4347 CG ASP H 72 21.001 43.755 58.615 1.00 0.00 C +ATOM 4348 OD1 ASP H 72 22.078 44.146 59.057 1.00 0.00 O +ATOM 4349 OD2 ASP H 72 20.050 44.505 58.436 1.00 0.00 O +ATOM 4350 H ASP H 72 19.989 39.768 58.506 1.00 0.00 H +ATOM 4351 HA ASP H 72 21.021 41.688 60.198 1.00 0.00 H +ATOM 4352 HB2 ASP H 72 21.671 41.956 57.897 1.00 0.00 H +ATOM 4353 HB3 ASP H 72 20.164 42.197 57.578 1.00 0.00 H +ATOM 4354 N LYS H 73 18.741 41.611 61.150 1.00 0.00 N +ATOM 4355 CA LYS H 73 17.395 41.743 61.690 1.00 0.00 C +ATOM 4356 C LYS H 73 16.696 43.011 61.218 1.00 0.00 C +ATOM 4357 O LYS H 73 15.519 42.945 60.854 1.00 0.00 O +ATOM 4358 CB LYS H 73 17.415 41.776 63.208 1.00 0.00 C +ATOM 4359 CG LYS H 73 18.065 40.612 63.929 1.00 0.00 C +ATOM 4360 CD LYS H 73 18.124 41.048 65.385 1.00 0.00 C +ATOM 4361 CE LYS H 73 18.926 40.093 66.251 1.00 0.00 C +ATOM 4362 NZ LYS H 73 19.066 40.626 67.593 1.00 0.00 N +ATOM 4363 H LYS H 73 19.355 41.556 61.750 1.00 0.00 H +ATOM 4364 HA LYS H 73 16.910 40.968 61.366 1.00 0.00 H +ATOM 4365 HB2 LYS H 73 17.868 42.588 63.483 1.00 0.00 H +ATOM 4366 HB3 LYS H 73 16.498 41.844 63.517 1.00 0.00 H +ATOM 4367 HG2 LYS H 73 17.547 39.799 63.825 1.00 0.00 H +ATOM 4368 HG3 LYS H 73 18.951 40.430 63.579 1.00 0.00 H +ATOM 4369 HD2 LYS H 73 18.516 41.934 65.438 1.00 0.00 H +ATOM 4370 HD3 LYS H 73 17.222 41.116 65.735 1.00 0.00 H +ATOM 4371 HE2 LYS H 73 18.486 39.229 66.284 1.00 0.00 H +ATOM 4372 HE3 LYS H 73 19.802 39.950 65.860 1.00 0.00 H +ATOM 4373 HZ1 LYS H 73 19.852 40.379 67.930 1.00 0.00 H +ATOM 4374 HZ2 LYS H 73 19.022 41.514 67.566 1.00 0.00 H +ATOM 4375 HZ3 LYS H 73 18.411 40.312 68.107 1.00 0.00 H +ATOM 4376 N SER H 74 17.429 44.145 61.177 1.00 0.00 N +ATOM 4377 CA SER H 74 16.879 45.437 60.755 1.00 0.00 C +ATOM 4378 C SER H 74 16.299 45.458 59.347 1.00 0.00 C +ATOM 4379 O SER H 74 15.341 46.185 59.085 1.00 0.00 O +ATOM 4380 CB SER H 74 17.948 46.553 60.865 1.00 0.00 C +ATOM 4381 OG SER H 74 19.236 46.318 60.310 1.00 0.00 O +ATOM 4382 H SER H 74 18.260 44.177 61.395 1.00 0.00 H +ATOM 4383 HA SER H 74 16.141 45.596 61.365 1.00 0.00 H +ATOM 4384 HB2 SER H 74 17.587 47.349 60.445 1.00 0.00 H +ATOM 4385 HB3 SER H 74 18.065 46.757 61.806 1.00 0.00 H +ATOM 4386 HG SER H 74 19.265 45.543 59.987 1.00 0.00 H +ATOM 4387 N SER H 75 16.836 44.610 58.462 1.00 0.00 N +ATOM 4388 CA SER H 75 16.356 44.502 57.093 1.00 0.00 C +ATOM 4389 C SER H 75 15.715 43.159 56.770 1.00 0.00 C +ATOM 4390 O SER H 75 15.344 42.950 55.615 1.00 0.00 O +ATOM 4391 CB SER H 75 17.513 44.747 56.117 1.00 0.00 C +ATOM 4392 OG SER H 75 18.538 43.758 56.178 1.00 0.00 O +ATOM 4393 H SER H 75 17.490 44.083 58.646 1.00 0.00 H +ATOM 4394 HA SER H 75 15.665 45.176 56.997 1.00 0.00 H +ATOM 4395 HB2 SER H 75 17.161 44.780 55.214 1.00 0.00 H +ATOM 4396 HB3 SER H 75 17.902 45.616 56.302 1.00 0.00 H +ATOM 4397 HG SER H 75 18.231 43.019 55.922 1.00 0.00 H +ATOM 4398 N SER H 76 15.558 42.245 57.747 1.00 0.00 N +ATOM 4399 CA SER H 76 15.012 40.898 57.545 1.00 0.00 C +ATOM 4400 C SER H 76 15.700 40.135 56.402 1.00 0.00 C +ATOM 4401 O SER H 76 15.048 39.579 55.514 1.00 0.00 O +ATOM 4402 CB SER H 76 13.495 40.975 57.271 1.00 0.00 C +ATOM 4403 OG SER H 76 12.728 41.442 58.367 1.00 0.00 O +ATOM 4404 H SER H 76 15.774 42.402 58.565 1.00 0.00 H +ATOM 4405 HA SER H 76 15.182 40.406 58.363 1.00 0.00 H +ATOM 4406 HB2 SER H 76 13.343 41.559 56.511 1.00 0.00 H +ATOM 4407 HB3 SER H 76 13.177 40.094 57.019 1.00 0.00 H +ATOM 4408 HG SER H 76 11.916 41.461 58.153 1.00 0.00 H +ATOM 4409 N THR H 77 17.043 40.100 56.402 1.00 0.00 N +ATOM 4410 CA THR H 77 17.790 39.478 55.316 1.00 0.00 C +ATOM 4411 C THR H 77 18.967 38.623 55.752 1.00 0.00 C +ATOM 4412 O THR H 77 19.917 39.098 56.375 1.00 0.00 O +ATOM 4413 CB THR H 77 18.306 40.563 54.353 1.00 0.00 C +ATOM 4414 OG1 THR H 77 17.161 41.282 53.923 1.00 0.00 O +ATOM 4415 CG2 THR H 77 19.033 40.007 53.128 1.00 0.00 C +ATOM 4416 H THR H 77 17.533 40.433 57.026 1.00 0.00 H +ATOM 4417 HA THR H 77 17.160 38.878 54.887 1.00 0.00 H +ATOM 4418 HB THR H 77 18.956 41.111 54.820 1.00 0.00 H +ATOM 4419 HG1 THR H 77 16.869 41.749 54.557 1.00 0.00 H +ATOM 4420 HG21 THR H 77 19.330 40.741 52.567 1.00 0.00 H +ATOM 4421 HG22 THR H 77 19.801 39.489 53.415 1.00 0.00 H +ATOM 4422 HG23 THR H 77 18.430 39.439 52.624 1.00 0.00 H +ATOM 4423 N ALA H 78 18.903 37.348 55.372 1.00 0.00 N +ATOM 4424 CA ALA H 78 19.997 36.423 55.608 1.00 0.00 C +ATOM 4425 C ALA H 78 20.983 36.479 54.456 1.00 0.00 C +ATOM 4426 O ALA H 78 20.595 36.636 53.302 1.00 0.00 O +ATOM 4427 CB ALA H 78 19.496 34.996 55.711 1.00 0.00 C +ATOM 4428 H ALA H 78 18.225 37.001 54.972 1.00 0.00 H +ATOM 4429 HA ALA H 78 20.420 36.684 56.441 1.00 0.00 H +ATOM 4430 HB1 ALA H 78 20.245 34.400 55.868 1.00 0.00 H +ATOM 4431 HB2 ALA H 78 18.868 34.926 56.447 1.00 0.00 H +ATOM 4432 HB3 ALA H 78 19.054 34.748 54.884 1.00 0.00 H +ATOM 4433 N TYR H 79 22.273 36.390 54.765 1.00 0.00 N +ATOM 4434 CA TYR H 79 23.317 36.394 53.762 1.00 0.00 C +ATOM 4435 C TYR H 79 24.196 35.181 53.910 1.00 0.00 C +ATOM 4436 O TYR H 79 24.324 34.566 54.965 1.00 0.00 O +ATOM 4437 CB TYR H 79 24.260 37.583 53.861 1.00 0.00 C +ATOM 4438 CG TYR H 79 23.582 38.926 53.723 1.00 0.00 C +ATOM 4439 CD1 TYR H 79 23.048 39.536 54.867 1.00 0.00 C +ATOM 4440 CD2 TYR H 79 23.500 39.538 52.471 1.00 0.00 C +ATOM 4441 CE1 TYR H 79 22.419 40.775 54.756 1.00 0.00 C +ATOM 4442 CE2 TYR H 79 22.872 40.779 52.368 1.00 0.00 C +ATOM 4443 CZ TYR H 79 22.336 41.392 53.506 1.00 0.00 C +ATOM 4444 OH TYR H 79 21.712 42.622 53.396 1.00 0.00 O +ATOM 4445 H TYR H 79 22.564 36.325 55.572 1.00 0.00 H +ATOM 4446 HA TYR H 79 22.841 36.420 52.917 1.00 0.00 H +ATOM 4447 HB2 TYR H 79 24.717 37.550 54.716 1.00 0.00 H +ATOM 4448 HB3 TYR H 79 24.939 37.503 53.173 1.00 0.00 H +ATOM 4449 HD1 TYR H 79 23.113 39.117 55.695 1.00 0.00 H +ATOM 4450 HD2 TYR H 79 23.858 39.125 51.718 1.00 0.00 H +ATOM 4451 HE1 TYR H 79 22.058 41.187 55.508 1.00 0.00 H +ATOM 4452 HE2 TYR H 79 22.809 41.200 51.541 1.00 0.00 H +ATOM 4453 HH TYR H 79 20.972 42.527 53.010 1.00 0.00 H +ATOM 4454 N MET H 80 24.789 34.865 52.772 1.00 0.00 N +ATOM 4455 CA MET H 80 25.792 33.838 52.704 1.00 0.00 C +ATOM 4456 C MET H 80 26.914 34.418 51.882 1.00 0.00 C +ATOM 4457 O MET H 80 26.717 34.950 50.791 1.00 0.00 O +ATOM 4458 CB MET H 80 25.273 32.584 52.022 1.00 0.00 C +ATOM 4459 CG MET H 80 26.384 31.556 51.847 1.00 0.00 C +ATOM 4460 SD MET H 80 25.777 29.956 51.286 1.00 0.00 S +ATOM 4461 CE MET H 80 25.291 30.441 49.650 1.00 0.00 C +ATOM 4462 H MET H 80 24.617 35.244 52.019 1.00 0.00 H +ATOM 4463 HA MET H 80 26.070 33.580 53.597 1.00 0.00 H +ATOM 4464 HB2 MET H 80 24.553 32.201 52.547 1.00 0.00 H +ATOM 4465 HB3 MET H 80 24.901 32.813 51.156 1.00 0.00 H +ATOM 4466 HG2 MET H 80 27.032 31.893 51.209 1.00 0.00 H +ATOM 4467 HG3 MET H 80 26.849 31.443 52.691 1.00 0.00 H +ATOM 4468 HE1 MET H 80 24.926 29.675 49.180 1.00 0.00 H +ATOM 4469 HE2 MET H 80 24.618 31.137 49.705 1.00 0.00 H +ATOM 4470 HE3 MET H 80 26.064 30.777 49.169 1.00 0.00 H +ATOM 4471 N GLN H 81 28.098 34.332 52.461 1.00 0.00 N +ATOM 4472 CA GLN H 81 29.288 34.720 51.751 1.00 0.00 C +ATOM 4473 C GLN H 81 30.004 33.437 51.349 1.00 0.00 C +ATOM 4474 O GLN H 81 30.092 32.502 52.144 1.00 0.00 O +ATOM 4475 CB GLN H 81 30.142 35.563 52.663 1.00 0.00 C +ATOM 4476 CG GLN H 81 31.414 36.077 52.004 1.00 0.00 C +ATOM 4477 CD GLN H 81 32.135 37.115 52.843 1.00 0.00 C +ATOM 4478 OE1 GLN H 81 31.550 37.794 53.687 1.00 0.00 O +ATOM 4479 NE2 GLN H 81 33.428 37.289 52.614 1.00 0.00 N +ATOM 4480 H GLN H 81 28.229 34.051 53.263 1.00 0.00 H +ATOM 4481 HA GLN H 81 29.089 35.244 50.959 1.00 0.00 H +ATOM 4482 HB2 GLN H 81 29.620 36.319 52.975 1.00 0.00 H +ATOM 4483 HB3 GLN H 81 30.380 35.041 53.445 1.00 0.00 H +ATOM 4484 HG2 GLN H 81 32.011 35.331 51.838 1.00 0.00 H +ATOM 4485 HG3 GLN H 81 31.193 36.462 51.141 1.00 0.00 H +ATOM 4486 HE21 GLN H 81 33.828 36.810 52.022 1.00 0.00 H +ATOM 4487 HE22 GLN H 81 33.867 37.881 53.057 1.00 0.00 H +ATOM 4488 N LEU H 82 30.453 33.327 50.094 1.00 0.00 N +ATOM 4489 CA LEU H 82 31.239 32.179 49.670 1.00 0.00 C +ATOM 4490 C LEU H 82 32.604 32.678 49.229 1.00 0.00 C +ATOM 4491 O LEU H 82 32.742 33.668 48.507 1.00 0.00 O +ATOM 4492 CB LEU H 82 30.540 31.450 48.538 1.00 0.00 C +ATOM 4493 CG LEU H 82 29.371 30.570 48.958 1.00 0.00 C +ATOM 4494 CD1 LEU H 82 28.631 30.085 47.726 1.00 0.00 C +ATOM 4495 CD2 LEU H 82 29.881 29.377 49.740 1.00 0.00 C +ATOM 4496 H LEU H 82 30.310 33.910 49.478 1.00 0.00 H +ATOM 4497 HA LEU H 82 31.340 31.552 50.403 1.00 0.00 H +ATOM 4498 HB2 LEU H 82 30.219 32.106 47.899 1.00 0.00 H +ATOM 4499 HB3 LEU H 82 31.191 30.899 48.076 1.00 0.00 H +ATOM 4500 HG LEU H 82 28.769 31.087 49.516 1.00 0.00 H +ATOM 4501 HD11 LEU H 82 27.887 29.524 47.995 1.00 0.00 H +ATOM 4502 HD12 LEU H 82 28.298 30.847 47.228 1.00 0.00 H +ATOM 4503 HD13 LEU H 82 29.235 29.573 47.166 1.00 0.00 H +ATOM 4504 HD21 LEU H 82 29.133 28.820 50.005 1.00 0.00 H +ATOM 4505 HD22 LEU H 82 30.487 28.861 49.185 1.00 0.00 H +ATOM 4506 HD23 LEU H 82 30.350 29.685 50.531 1.00 0.00 H +ATOM 4507 N ASN H 82A 33.622 31.940 49.683 1.00 0.00 N +ATOM 4508 CA ASN H 82A 35.012 32.373 49.567 1.00 0.00 C +ATOM 4509 C ASN H 82A 35.893 31.464 48.706 1.00 0.00 C +ATOM 4510 O ASN H 82A 35.518 30.310 48.487 1.00 0.00 O +ATOM 4511 CB ASN H 82A 35.569 32.481 50.997 1.00 0.00 C +ATOM 4512 CG ASN H 82A 34.664 33.266 51.955 1.00 0.00 C +ATOM 4513 OD1 ASN H 82A 34.179 32.746 52.964 1.00 0.00 O +ATOM 4514 ND2 ASN H 82A 34.376 34.529 51.640 1.00 0.00 N +ATOM 4515 H ASN H 82A 33.523 31.176 50.066 1.00 0.00 H +ATOM 4516 HA ASN H 82A 35.027 33.225 49.103 1.00 0.00 H +ATOM 4517 HB2 ASN H 82A 35.704 31.588 51.351 1.00 0.00 H +ATOM 4518 HB3 ASN H 82A 36.440 32.908 50.965 1.00 0.00 H +ATOM 4519 HD21 ASN H 82A 33.849 34.988 52.141 1.00 0.00 H +ATOM 4520 HD22 ASN H 82A 34.717 34.885 50.936 1.00 0.00 H +ATOM 4521 N SER H 82B 37.056 31.971 48.224 1.00 0.00 N +ATOM 4522 CA SER H 82B 38.017 31.252 47.378 1.00 0.00 C +ATOM 4523 C SER H 82B 37.361 30.361 46.337 1.00 0.00 C +ATOM 4524 O SER H 82B 37.461 29.126 46.337 1.00 0.00 O +ATOM 4525 CB SER H 82B 38.944 30.405 48.246 1.00 0.00 C +ATOM 4526 OG SER H 82B 39.826 31.237 48.980 1.00 0.00 O +ATOM 4527 H SER H 82B 37.306 32.776 48.394 1.00 0.00 H +ATOM 4528 HA SER H 82B 38.516 31.932 46.899 1.00 0.00 H +ATOM 4529 HB2 SER H 82B 38.420 29.861 48.855 1.00 0.00 H +ATOM 4530 HB3 SER H 82B 39.453 29.796 47.688 1.00 0.00 H +ATOM 4531 HG SER H 82B 40.330 30.761 49.455 1.00 0.00 H +ATOM 4532 N LEU H 82C 36.644 31.055 45.456 1.00 0.00 N +ATOM 4533 CA LEU H 82C 35.809 30.353 44.510 1.00 0.00 C +ATOM 4534 C LEU H 82C 36.498 29.572 43.402 1.00 0.00 C +ATOM 4535 O LEU H 82C 37.450 29.971 42.743 1.00 0.00 O +ATOM 4536 CB LEU H 82C 34.813 31.363 43.924 1.00 0.00 C +ATOM 4537 CG LEU H 82C 33.791 31.987 44.881 1.00 0.00 C +ATOM 4538 CD1 LEU H 82C 33.020 33.029 44.112 1.00 0.00 C +ATOM 4539 CD2 LEU H 82C 32.841 30.948 45.463 1.00 0.00 C +ATOM 4540 H LEU H 82C 36.631 31.913 45.395 1.00 0.00 H +ATOM 4541 HA LEU H 82C 35.381 29.647 45.020 1.00 0.00 H +ATOM 4542 HB2 LEU H 82C 35.321 32.083 43.518 1.00 0.00 H +ATOM 4543 HB3 LEU H 82C 34.325 30.923 43.211 1.00 0.00 H +ATOM 4544 HG LEU H 82C 34.259 32.384 45.632 1.00 0.00 H +ATOM 4545 HD11 LEU H 82C 32.364 33.442 44.695 1.00 0.00 H +ATOM 4546 HD12 LEU H 82C 33.631 33.707 43.783 1.00 0.00 H +ATOM 4547 HD13 LEU H 82C 32.568 32.610 43.363 1.00 0.00 H +ATOM 4548 HD21 LEU H 82C 32.213 31.383 46.061 1.00 0.00 H +ATOM 4549 HD22 LEU H 82C 32.355 30.515 44.744 1.00 0.00 H +ATOM 4550 HD23 LEU H 82C 33.349 30.284 45.955 1.00 0.00 H +ATOM 4551 N THR H 83 36.032 28.338 43.317 1.00 0.00 N +ATOM 4552 CA THR H 83 36.453 27.424 42.290 1.00 0.00 C +ATOM 4553 C THR H 83 35.175 27.077 41.533 1.00 0.00 C +ATOM 4554 O THR H 83 34.053 27.405 41.945 1.00 0.00 O +ATOM 4555 CB THR H 83 37.084 26.147 42.896 1.00 0.00 C +ATOM 4556 OG1 THR H 83 36.052 25.472 43.590 1.00 0.00 O +ATOM 4557 CG2 THR H 83 38.221 26.429 43.873 1.00 0.00 C +ATOM 4558 H THR H 83 35.455 28.009 43.864 1.00 0.00 H +ATOM 4559 HA THR H 83 37.132 27.815 41.718 1.00 0.00 H +ATOM 4560 HB THR H 83 37.467 25.626 42.173 1.00 0.00 H +ATOM 4561 HG1 THR H 83 36.380 25.045 44.235 1.00 0.00 H +ATOM 4562 HG21 THR H 83 38.570 25.591 44.214 1.00 0.00 H +ATOM 4563 HG22 THR H 83 38.928 26.911 43.417 1.00 0.00 H +ATOM 4564 HG23 THR H 83 37.889 26.964 44.610 1.00 0.00 H +ATOM 4565 N SER H 84 35.362 26.374 40.415 1.00 0.00 N +ATOM 4566 CA SER H 84 34.264 25.973 39.558 1.00 0.00 C +ATOM 4567 C SER H 84 33.350 24.944 40.200 1.00 0.00 C +ATOM 4568 O SER H 84 32.223 24.780 39.730 1.00 0.00 O +ATOM 4569 CB SER H 84 34.823 25.420 38.257 1.00 0.00 C +ATOM 4570 OG SER H 84 35.594 24.249 38.487 1.00 0.00 O +ATOM 4571 H SER H 84 36.135 26.119 40.137 1.00 0.00 H +ATOM 4572 HA SER H 84 33.724 26.762 39.395 1.00 0.00 H +ATOM 4573 HB2 SER H 84 34.095 25.217 37.649 1.00 0.00 H +ATOM 4574 HB3 SER H 84 35.373 26.093 37.826 1.00 0.00 H +ATOM 4575 HG SER H 84 35.891 23.961 37.756 1.00 0.00 H +ATOM 4576 N GLU H 85 33.792 24.243 41.262 1.00 0.00 N +ATOM 4577 CA GLU H 85 32.913 23.302 41.953 1.00 0.00 C +ATOM 4578 C GLU H 85 31.835 24.081 42.701 1.00 0.00 C +ATOM 4579 O GLU H 85 30.764 23.535 42.965 1.00 0.00 O +ATOM 4580 CB GLU H 85 33.601 22.423 43.015 1.00 0.00 C +ATOM 4581 CG GLU H 85 35.099 22.514 43.312 1.00 0.00 C +ATOM 4582 CD GLU H 85 36.089 21.895 42.321 1.00 0.00 C +ATOM 4583 OE1 GLU H 85 35.678 21.264 41.341 1.00 0.00 O +ATOM 4584 OE2 GLU H 85 37.292 22.045 42.549 1.00 0.00 O +ATOM 4585 H GLU H 85 34.586 24.302 41.587 1.00 0.00 H +ATOM 4586 HA GLU H 85 32.574 22.723 41.252 1.00 0.00 H +ATOM 4587 HB2 GLU H 85 33.141 22.589 43.853 1.00 0.00 H +ATOM 4588 HB3 GLU H 85 33.422 21.501 42.771 1.00 0.00 H +ATOM 4589 HG2 GLU H 85 35.323 23.453 43.403 1.00 0.00 H +ATOM 4590 HG3 GLU H 85 35.252 22.101 44.176 1.00 0.00 H +ATOM 4591 N ASP H 86 32.100 25.362 43.018 1.00 0.00 N +ATOM 4592 CA ASP H 86 31.116 26.226 43.651 1.00 0.00 C +ATOM 4593 C ASP H 86 30.144 26.791 42.633 1.00 0.00 C +ATOM 4594 O ASP H 86 29.218 27.507 43.011 1.00 0.00 O +ATOM 4595 CB ASP H 86 31.760 27.404 44.348 1.00 0.00 C +ATOM 4596 CG ASP H 86 32.869 27.027 45.313 1.00 0.00 C +ATOM 4597 OD1 ASP H 86 32.764 26.013 46.004 1.00 0.00 O +ATOM 4598 OD2 ASP H 86 33.857 27.752 45.356 1.00 0.00 O +ATOM 4599 H ASP H 86 32.856 25.743 42.868 1.00 0.00 H +ATOM 4600 HA ASP H 86 30.654 25.669 44.297 1.00 0.00 H +ATOM 4601 HB2 ASP H 86 32.119 28.006 43.678 1.00 0.00 H +ATOM 4602 HB3 ASP H 86 31.077 27.893 44.832 1.00 0.00 H +ATOM 4603 N SER H 87 30.341 26.534 41.327 1.00 0.00 N +ATOM 4604 CA SER H 87 29.348 26.924 40.338 1.00 0.00 C +ATOM 4605 C SER H 87 28.169 25.976 40.565 1.00 0.00 C +ATOM 4606 O SER H 87 28.324 24.750 40.489 1.00 0.00 O +ATOM 4607 CB SER H 87 29.878 26.747 38.921 1.00 0.00 C +ATOM 4608 OG SER H 87 30.975 27.604 38.645 1.00 0.00 O +ATOM 4609 H SER H 87 31.036 26.140 41.007 1.00 0.00 H +ATOM 4610 HA SER H 87 29.106 27.859 40.433 1.00 0.00 H +ATOM 4611 HB2 SER H 87 30.150 25.825 38.793 1.00 0.00 H +ATOM 4612 HB3 SER H 87 29.165 26.923 38.287 1.00 0.00 H +ATOM 4613 HG SER H 87 31.685 27.249 38.920 1.00 0.00 H +ATOM 4614 N ALA H 88 27.025 26.578 40.947 1.00 0.00 N +ATOM 4615 CA ALA H 88 25.786 25.864 41.257 1.00 0.00 C +ATOM 4616 C ALA H 88 24.640 26.831 41.520 1.00 0.00 C +ATOM 4617 O ALA H 88 24.842 28.048 41.492 1.00 0.00 O +ATOM 4618 CB ALA H 88 25.947 25.019 42.509 1.00 0.00 C +ATOM 4619 H ALA H 88 26.955 27.431 41.032 1.00 0.00 H +ATOM 4620 HA ALA H 88 25.590 25.308 40.487 1.00 0.00 H +ATOM 4621 HB1 ALA H 88 25.116 24.555 42.696 1.00 0.00 H +ATOM 4622 HB2 ALA H 88 26.655 24.370 42.373 1.00 0.00 H +ATOM 4623 HB3 ALA H 88 26.173 25.591 43.259 1.00 0.00 H +ATOM 4624 N VAL H 89 23.413 26.329 41.745 1.00 0.00 N +ATOM 4625 CA VAL H 89 22.298 27.189 42.168 1.00 0.00 C +ATOM 4626 C VAL H 89 22.179 27.113 43.691 1.00 0.00 C +ATOM 4627 O VAL H 89 22.182 26.043 44.279 1.00 0.00 O +ATOM 4628 CB VAL H 89 20.940 26.752 41.526 1.00 0.00 C +ATOM 4629 CG1 VAL H 89 19.758 27.502 42.129 1.00 0.00 C +ATOM 4630 CG2 VAL H 89 20.936 27.139 40.057 1.00 0.00 C +ATOM 4631 H VAL H 89 23.209 25.498 41.658 1.00 0.00 H +ATOM 4632 HA VAL H 89 22.484 28.094 41.873 1.00 0.00 H +ATOM 4633 HB VAL H 89 20.856 25.797 41.676 1.00 0.00 H +ATOM 4634 HG11 VAL H 89 18.937 27.205 41.707 1.00 0.00 H +ATOM 4635 HG12 VAL H 89 19.714 27.325 43.082 1.00 0.00 H +ATOM 4636 HG13 VAL H 89 19.870 28.454 41.983 1.00 0.00 H +ATOM 4637 HG21 VAL H 89 20.096 26.870 39.654 1.00 0.00 H +ATOM 4638 HG22 VAL H 89 21.041 28.100 39.975 1.00 0.00 H +ATOM 4639 HG23 VAL H 89 21.669 26.694 39.603 1.00 0.00 H +ATOM 4640 N TYR H 90 22.076 28.259 44.360 1.00 0.00 N +ATOM 4641 CA TYR H 90 21.972 28.316 45.803 1.00 0.00 C +ATOM 4642 C TYR H 90 20.605 28.755 46.252 1.00 0.00 C +ATOM 4643 O TYR H 90 20.133 29.833 45.911 1.00 0.00 O +ATOM 4644 CB TYR H 90 23.004 29.281 46.363 1.00 0.00 C +ATOM 4645 CG TYR H 90 24.388 28.700 46.180 1.00 0.00 C +ATOM 4646 CD1 TYR H 90 24.865 27.749 47.083 1.00 0.00 C +ATOM 4647 CD2 TYR H 90 25.161 29.097 45.085 1.00 0.00 C +ATOM 4648 CE1 TYR H 90 26.122 27.189 46.883 1.00 0.00 C +ATOM 4649 CE2 TYR H 90 26.418 28.534 44.887 1.00 0.00 C +ATOM 4650 CZ TYR H 90 26.886 27.587 45.788 1.00 0.00 C +ATOM 4651 OH TYR H 90 28.129 27.034 45.597 1.00 0.00 O +ATOM 4652 H TYR H 90 22.065 29.030 43.979 1.00 0.00 H +ATOM 4653 HA TYR H 90 22.132 27.419 46.136 1.00 0.00 H +ATOM 4654 HB2 TYR H 90 22.940 30.137 45.911 1.00 0.00 H +ATOM 4655 HB3 TYR H 90 22.832 29.443 47.304 1.00 0.00 H +ATOM 4656 HD1 TYR H 90 24.347 27.492 47.812 1.00 0.00 H +ATOM 4657 HD2 TYR H 90 24.836 29.735 44.491 1.00 0.00 H +ATOM 4658 HE1 TYR H 90 26.451 26.553 47.476 1.00 0.00 H +ATOM 4659 HE2 TYR H 90 26.938 28.789 44.160 1.00 0.00 H +ATOM 4660 HH TYR H 90 28.112 26.224 45.818 1.00 0.00 H +ATOM 4661 N LEU H 91 19.991 27.880 47.040 1.00 0.00 N +ATOM 4662 CA LEU H 91 18.657 28.094 47.579 1.00 0.00 C +ATOM 4663 C LEU H 91 18.595 28.402 49.071 1.00 0.00 C +ATOM 4664 O LEU H 91 19.198 27.672 49.849 1.00 0.00 O +ATOM 4665 CB LEU H 91 17.826 26.853 47.323 1.00 0.00 C +ATOM 4666 CG LEU H 91 17.573 26.418 45.888 1.00 0.00 C +ATOM 4667 CD1 LEU H 91 17.137 24.967 45.851 1.00 0.00 C +ATOM 4668 CD2 LEU H 91 16.548 27.349 45.281 1.00 0.00 C +ATOM 4669 H LEU H 91 20.345 27.134 47.280 1.00 0.00 H +ATOM 4670 HA LEU H 91 18.319 28.882 47.126 1.00 0.00 H +ATOM 4671 HB2 LEU H 91 18.255 26.114 47.782 1.00 0.00 H +ATOM 4672 HB3 LEU H 91 16.963 26.986 47.745 1.00 0.00 H +ATOM 4673 HG LEU H 91 18.386 26.475 45.362 1.00 0.00 H +ATOM 4674 HD11 LEU H 91 16.978 24.700 44.932 1.00 0.00 H +ATOM 4675 HD12 LEU H 91 17.833 24.410 46.234 1.00 0.00 H +ATOM 4676 HD13 LEU H 91 16.320 24.861 46.364 1.00 0.00 H +ATOM 4677 HD21 LEU H 91 16.374 27.086 44.364 1.00 0.00 H +ATOM 4678 HD22 LEU H 91 15.725 27.302 45.792 1.00 0.00 H +ATOM 4679 HD23 LEU H 91 16.886 28.258 45.297 1.00 0.00 H +ATOM 4680 N CYS H 92 17.929 29.469 49.540 1.00 0.00 N +ATOM 4681 CA CYS H 92 17.697 29.617 50.978 1.00 0.00 C +ATOM 4682 C CYS H 92 16.315 29.069 51.305 1.00 0.00 C +ATOM 4683 O CYS H 92 15.431 29.095 50.460 1.00 0.00 O +ATOM 4684 CB CYS H 92 17.772 31.075 51.425 1.00 0.00 C +ATOM 4685 SG CYS H 92 16.626 32.231 50.645 1.00 0.00 S +ATOM 4686 H CYS H 92 17.612 30.102 49.052 1.00 0.00 H +ATOM 4687 HA CYS H 92 18.390 29.128 51.448 1.00 0.00 H +ATOM 4688 HB2 CYS H 92 17.624 31.105 52.383 1.00 0.00 H +ATOM 4689 HB3 CYS H 92 18.675 31.393 51.267 1.00 0.00 H +ATOM 4690 N LYS H 93 16.093 28.527 52.507 1.00 0.00 N +ATOM 4691 CA LYS H 93 14.811 27.967 52.926 1.00 0.00 C +ATOM 4692 C LYS H 93 14.449 28.464 54.321 1.00 0.00 C +ATOM 4693 O LYS H 93 15.332 28.749 55.118 1.00 0.00 O +ATOM 4694 CB LYS H 93 14.896 26.442 52.952 1.00 0.00 C +ATOM 4695 CG LYS H 93 13.622 25.801 53.451 1.00 0.00 C +ATOM 4696 CD LYS H 93 13.793 24.370 53.841 1.00 0.00 C +ATOM 4697 CE LYS H 93 12.645 24.090 54.774 1.00 0.00 C +ATOM 4698 NZ LYS H 93 12.167 22.728 54.670 1.00 0.00 N +ATOM 4699 H LYS H 93 16.701 28.475 53.113 1.00 0.00 H +ATOM 4700 HA LYS H 93 14.130 28.249 52.295 1.00 0.00 H +ATOM 4701 HB2 LYS H 93 15.090 26.116 52.059 1.00 0.00 H +ATOM 4702 HB3 LYS H 93 15.635 26.172 53.520 1.00 0.00 H +ATOM 4703 HG2 LYS H 93 13.294 26.301 54.215 1.00 0.00 H +ATOM 4704 HG3 LYS H 93 12.944 25.862 52.760 1.00 0.00 H +ATOM 4705 HD2 LYS H 93 13.767 23.788 53.066 1.00 0.00 H +ATOM 4706 HD3 LYS H 93 14.646 24.223 54.278 1.00 0.00 H +ATOM 4707 HE2 LYS H 93 12.924 24.263 55.687 1.00 0.00 H +ATOM 4708 HE3 LYS H 93 11.917 24.701 54.579 1.00 0.00 H +ATOM 4709 HZ1 LYS H 93 11.279 22.719 54.730 1.00 0.00 H +ATOM 4710 HZ2 LYS H 93 12.414 22.385 53.887 1.00 0.00 H +ATOM 4711 HZ3 LYS H 93 12.513 22.240 55.329 1.00 0.00 H +ATOM 4712 N ARG H 94 13.159 28.578 54.639 1.00 0.00 N +ATOM 4713 CA ARG H 94 12.698 28.923 55.971 1.00 0.00 C +ATOM 4714 C ARG H 94 12.423 27.621 56.723 1.00 0.00 C +ATOM 4715 O ARG H 94 11.638 26.805 56.237 1.00 0.00 O +ATOM 4716 CB ARG H 94 11.426 29.744 55.852 1.00 0.00 C +ATOM 4717 CG ARG H 94 11.003 30.377 57.166 1.00 0.00 C +ATOM 4718 CD ARG H 94 9.613 30.990 57.086 1.00 0.00 C +ATOM 4719 NE ARG H 94 8.541 30.008 57.106 1.00 0.00 N +ATOM 4720 CZ ARG H 94 7.254 30.364 57.268 1.00 0.00 C +ATOM 4721 NH1 ARG H 94 6.875 31.639 57.427 1.00 0.00 N +ATOM 4722 NH2 ARG H 94 6.321 29.415 57.280 1.00 0.00 N +ATOM 4723 H ARG H 94 12.522 28.454 54.074 1.00 0.00 H +ATOM 4724 HA ARG H 94 13.362 29.444 56.449 1.00 0.00 H +ATOM 4725 HB2 ARG H 94 11.558 30.441 55.191 1.00 0.00 H +ATOM 4726 HB3 ARG H 94 10.710 29.176 55.527 1.00 0.00 H +ATOM 4727 HG2 ARG H 94 11.019 29.706 57.867 1.00 0.00 H +ATOM 4728 HG3 ARG H 94 11.643 31.062 57.414 1.00 0.00 H +ATOM 4729 HD2 ARG H 94 9.495 31.602 57.829 1.00 0.00 H +ATOM 4730 HD3 ARG H 94 9.546 31.515 56.273 1.00 0.00 H +ATOM 4731 HE ARG H 94 8.735 29.176 57.012 1.00 0.00 H +ATOM 4732 HH11 ARG H 94 7.464 32.266 57.428 1.00 0.00 H +ATOM 4733 HH12 ARG H 94 6.043 31.831 57.528 1.00 0.00 H +ATOM 4734 HH21 ARG H 94 6.545 28.590 57.185 1.00 0.00 H +ATOM 4735 HH22 ARG H 94 5.494 29.627 57.383 1.00 0.00 H +ATOM 4736 N GLY H 95 13.042 27.419 57.898 1.00 0.00 N +ATOM 4737 CA GLY H 95 12.881 26.230 58.738 1.00 0.00 C +ATOM 4738 C GLY H 95 11.430 25.839 59.013 1.00 0.00 C +ATOM 4739 O GLY H 95 10.626 26.634 59.507 1.00 0.00 O +ATOM 4740 H GLY H 95 13.585 27.994 58.235 1.00 0.00 H +ATOM 4741 HA2 GLY H 95 13.330 25.483 58.311 1.00 0.00 H +ATOM 4742 HA3 GLY H 95 13.329 26.383 59.585 1.00 0.00 H +ATOM 4743 N TYR H 96 11.130 24.585 58.648 1.00 0.00 N +ATOM 4744 CA TYR H 96 9.786 24.026 58.717 1.00 0.00 C +ATOM 4745 C TYR H 96 9.453 23.022 59.817 1.00 0.00 C +ATOM 4746 O TYR H 96 9.719 21.818 59.718 1.00 0.00 O +ATOM 4747 CB TYR H 96 9.460 23.364 57.389 1.00 0.00 C +ATOM 4748 H TYR H 96 11.717 24.032 58.349 1.00 0.00 H +ATOM 4749 HA TYR H 96 9.250 24.804 58.937 1.00 0.00 H +ATOM 4750 N TYR H 97 8.808 23.564 60.860 1.00 0.00 N +ATOM 4751 CA TYR H 97 8.362 22.801 62.023 1.00 0.00 C +ATOM 4752 C TYR H 97 6.832 22.722 62.157 1.00 0.00 C +ATOM 4753 O TYR H 97 6.225 23.435 62.961 1.00 0.00 O +ATOM 4754 CB TYR H 97 8.977 23.439 63.273 1.00 0.00 C +ATOM 4755 H TYR H 97 8.617 24.401 60.907 1.00 0.00 H +ATOM 4756 HA TYR H 97 8.660 21.884 61.913 1.00 0.00 H +ATOM 4757 N VAL H 100B 2.278 25.387 54.437 1.00 0.00 N +ATOM 4758 CA VAL H 100B 3.218 25.682 53.376 1.00 0.00 C +ATOM 4759 C VAL H 100B 4.650 25.839 53.870 1.00 0.00 C +ATOM 4760 O VAL H 100B 4.925 26.409 54.931 1.00 0.00 O +ATOM 4761 CB VAL H 100B 2.815 26.963 52.665 1.00 0.00 C +ATOM 4762 HA VAL H 100B 3.192 24.923 52.773 1.00 0.00 H +ATOM 4763 N ASP H 101 5.567 25.301 53.060 1.00 0.00 N +ATOM 4764 CA ASP H 101 6.994 25.329 53.348 1.00 0.00 C +ATOM 4765 C ASP H 101 7.645 26.228 52.300 1.00 0.00 C +ATOM 4766 O ASP H 101 7.574 25.960 51.095 1.00 0.00 O +ATOM 4767 CB ASP H 101 7.553 23.900 53.273 1.00 0.00 C +ATOM 4768 CG ASP H 101 8.980 23.693 53.774 1.00 0.00 C +ATOM 4769 OD1 ASP H 101 9.567 24.615 54.348 1.00 0.00 O +ATOM 4770 OD2 ASP H 101 9.497 22.587 53.596 1.00 0.00 O +ATOM 4771 H ASP H 101 5.370 24.907 52.321 1.00 0.00 H +ATOM 4772 HA ASP H 101 7.175 25.672 54.237 1.00 0.00 H +ATOM 4773 HB2 ASP H 101 6.966 23.319 53.782 1.00 0.00 H +ATOM 4774 HB3 ASP H 101 7.511 23.607 52.349 1.00 0.00 H +ATOM 4775 N TYR H 102 8.298 27.298 52.761 1.00 0.00 N +ATOM 4776 CA TYR H 102 8.826 28.282 51.840 1.00 0.00 C +ATOM 4777 C TYR H 102 10.324 28.266 51.590 1.00 0.00 C +ATOM 4778 O TYR H 102 11.157 28.230 52.493 1.00 0.00 O +ATOM 4779 CB TYR H 102 8.424 29.666 52.318 1.00 0.00 C +ATOM 4780 CG TYR H 102 6.926 29.861 52.499 1.00 0.00 C +ATOM 4781 CD1 TYR H 102 6.319 29.448 53.691 1.00 0.00 C +ATOM 4782 CD2 TYR H 102 6.165 30.484 51.504 1.00 0.00 C +ATOM 4783 CE1 TYR H 102 4.955 29.660 53.896 1.00 0.00 C +ATOM 4784 CE2 TYR H 102 4.798 30.699 51.708 1.00 0.00 C +ATOM 4785 CZ TYR H 102 4.202 30.289 52.904 1.00 0.00 C +ATOM 4786 OH TYR H 102 2.859 30.524 53.130 1.00 0.00 O +ATOM 4787 H TYR H 102 8.440 27.464 53.593 1.00 0.00 H +ATOM 4788 HA TYR H 102 8.438 28.041 50.984 1.00 0.00 H +ATOM 4789 HB2 TYR H 102 8.866 29.845 53.163 1.00 0.00 H +ATOM 4790 HB3 TYR H 102 8.750 30.322 51.682 1.00 0.00 H +ATOM 4791 HD1 TYR H 102 6.827 29.031 54.349 1.00 0.00 H +ATOM 4792 HD2 TYR H 102 6.567 30.754 50.710 1.00 0.00 H +ATOM 4793 HE1 TYR H 102 4.551 29.384 54.687 1.00 0.00 H +ATOM 4794 HE2 TYR H 102 4.287 31.113 51.050 1.00 0.00 H +ATOM 4795 HH TYR H 102 2.628 30.160 53.851 1.00 0.00 H +ATOM 4796 N TRP H 103 10.633 28.268 50.293 1.00 0.00 N +ATOM 4797 CA TRP H 103 11.999 28.333 49.795 1.00 0.00 C +ATOM 4798 C TRP H 103 12.159 29.571 48.924 1.00 0.00 C +ATOM 4799 O TRP H 103 11.199 30.129 48.393 1.00 0.00 O +ATOM 4800 CB TRP H 103 12.352 27.142 48.920 1.00 0.00 C +ATOM 4801 CG TRP H 103 12.343 25.757 49.548 1.00 0.00 C +ATOM 4802 CD1 TRP H 103 11.188 25.149 49.969 1.00 0.00 C +ATOM 4803 CD2 TRP H 103 13.443 24.956 49.696 1.00 0.00 C +ATOM 4804 NE1 TRP H 103 11.549 23.955 50.366 1.00 0.00 N +ATOM 4805 CE2 TRP H 103 12.875 23.788 50.224 1.00 0.00 C +ATOM 4806 CE3 TRP H 103 14.816 25.033 49.452 1.00 0.00 C +ATOM 4807 CZ2 TRP H 103 13.676 22.680 50.521 1.00 0.00 C +ATOM 4808 CZ3 TRP H 103 15.608 23.920 49.746 1.00 0.00 C +ATOM 4809 CH2 TRP H 103 15.049 22.757 50.280 1.00 0.00 C +ATOM 4810 H TRP H 103 10.041 28.231 49.670 1.00 0.00 H +ATOM 4811 HA TRP H 103 12.579 28.348 50.572 1.00 0.00 H +ATOM 4812 HB2 TRP H 103 11.735 27.131 48.172 1.00 0.00 H +ATOM 4813 HB3 TRP H 103 13.237 27.295 48.555 1.00 0.00 H +ATOM 4814 HD1 TRP H 103 10.330 25.509 49.972 1.00 0.00 H +ATOM 4815 HE1 TRP H 103 11.011 23.359 50.675 1.00 0.00 H +ATOM 4816 HE3 TRP H 103 15.194 25.807 49.102 1.00 0.00 H +ATOM 4817 HZ2 TRP H 103 13.300 21.905 50.873 1.00 0.00 H +ATOM 4818 HZ3 TRP H 103 16.523 23.954 49.583 1.00 0.00 H +ATOM 4819 HH2 TRP H 103 15.594 22.030 50.476 1.00 0.00 H +ATOM 4820 N GLY H 104 13.405 30.003 48.756 1.00 0.00 N +ATOM 4821 CA GLY H 104 13.743 31.097 47.866 1.00 0.00 C +ATOM 4822 C GLY H 104 13.693 30.614 46.429 1.00 0.00 C +ATOM 4823 O GLY H 104 13.503 29.422 46.165 1.00 0.00 O +ATOM 4824 H GLY H 104 14.082 29.663 49.162 1.00 0.00 H +ATOM 4825 HA2 GLY H 104 13.123 31.832 47.992 1.00 0.00 H +ATOM 4826 HA3 GLY H 104 14.629 31.434 48.074 1.00 0.00 H +ATOM 4827 N GLN H 105 13.915 31.509 45.473 1.00 0.00 N +ATOM 4828 CA GLN H 105 13.781 31.101 44.082 1.00 0.00 C +ATOM 4829 C GLN H 105 15.036 30.455 43.501 1.00 0.00 C +ATOM 4830 O GLN H 105 14.961 29.673 42.550 1.00 0.00 O +ATOM 4831 CB GLN H 105 13.389 32.310 43.224 1.00 0.00 C +ATOM 4832 CG GLN H 105 14.522 33.292 42.959 1.00 0.00 C +ATOM 4833 CD GLN H 105 14.331 34.651 43.580 1.00 0.00 C +ATOM 4834 OE1 GLN H 105 14.139 34.814 44.783 1.00 0.00 O +ATOM 4835 NE2 GLN H 105 14.375 35.642 42.699 1.00 0.00 N +ATOM 4836 H GLN H 105 14.137 32.330 45.601 1.00 0.00 H +ATOM 4837 HA GLN H 105 13.088 30.422 44.066 1.00 0.00 H +ATOM 4838 HB2 GLN H 105 13.047 31.991 42.374 1.00 0.00 H +ATOM 4839 HB3 GLN H 105 12.664 32.782 43.663 1.00 0.00 H +ATOM 4840 HG2 GLN H 105 15.349 32.911 43.292 1.00 0.00 H +ATOM 4841 HG3 GLN H 105 14.624 33.399 42.000 1.00 0.00 H +ATOM 4842 HE21 GLN H 105 14.513 35.472 41.867 1.00 0.00 H +ATOM 4843 HE22 GLN H 105 14.266 36.454 42.960 1.00 0.00 H +ATOM 4844 N GLY H 106 16.189 30.778 44.101 1.00 0.00 N +ATOM 4845 CA GLY H 106 17.480 30.307 43.633 1.00 0.00 C +ATOM 4846 C GLY H 106 18.347 31.453 43.141 1.00 0.00 C +ATOM 4847 O GLY H 106 17.871 32.508 42.712 1.00 0.00 O +ATOM 4848 H GLY H 106 16.234 31.282 44.797 1.00 0.00 H +ATOM 4849 HA2 GLY H 106 17.935 29.841 44.352 1.00 0.00 H +ATOM 4850 HA3 GLY H 106 17.351 29.666 42.916 1.00 0.00 H +ATOM 4851 N THR H 107 19.655 31.228 43.224 1.00 0.00 N +ATOM 4852 CA THR H 107 20.638 32.182 42.738 1.00 0.00 C +ATOM 4853 C THR H 107 21.703 31.365 42.031 1.00 0.00 C +ATOM 4854 O THR H 107 22.415 30.553 42.632 1.00 0.00 O +ATOM 4855 CB THR H 107 21.261 32.985 43.900 1.00 0.00 C +ATOM 4856 OG1 THR H 107 20.204 33.748 44.468 1.00 0.00 O +ATOM 4857 CG2 THR H 107 22.397 33.891 43.464 1.00 0.00 C +ATOM 4858 H THR H 107 19.995 30.516 43.565 1.00 0.00 H +ATOM 4859 HA THR H 107 20.227 32.828 42.143 1.00 0.00 H +ATOM 4860 HB THR H 107 21.658 32.373 44.539 1.00 0.00 H +ATOM 4861 HG1 THR H 107 19.806 33.288 45.047 1.00 0.00 H +ATOM 4862 HG21 THR H 107 22.746 34.367 44.234 1.00 0.00 H +ATOM 4863 HG22 THR H 107 23.103 33.357 43.067 1.00 0.00 H +ATOM 4864 HG23 THR H 107 22.070 34.529 42.811 1.00 0.00 H +ATOM 4865 N THR H 108 21.825 31.577 40.719 1.00 0.00 N +ATOM 4866 CA THR H 108 22.810 30.823 39.964 1.00 0.00 C +ATOM 4867 C THR H 108 24.130 31.552 40.074 1.00 0.00 C +ATOM 4868 O THR H 108 24.255 32.704 39.654 1.00 0.00 O +ATOM 4869 CB THR H 108 22.417 30.701 38.490 1.00 0.00 C +ATOM 4870 OG1 THR H 108 21.032 30.405 38.447 1.00 0.00 O +ATOM 4871 CG2 THR H 108 23.165 29.583 37.789 1.00 0.00 C +ATOM 4872 H THR H 108 21.359 32.138 40.263 1.00 0.00 H +ATOM 4873 HA THR H 108 22.870 29.925 40.325 1.00 0.00 H +ATOM 4874 HB THR H 108 22.635 31.531 38.039 1.00 0.00 H +ATOM 4875 HG1 THR H 108 20.819 30.172 37.668 1.00 0.00 H +ATOM 4876 HG21 THR H 108 22.887 29.540 36.861 1.00 0.00 H +ATOM 4877 HG22 THR H 108 24.119 29.754 37.833 1.00 0.00 H +ATOM 4878 HG23 THR H 108 22.968 28.739 38.224 1.00 0.00 H +ATOM 4879 N LEU H 109 25.089 30.889 40.720 1.00 0.00 N +ATOM 4880 CA LEU H 109 26.427 31.440 40.823 1.00 0.00 C +ATOM 4881 C LEU H 109 27.298 30.686 39.838 1.00 0.00 C +ATOM 4882 O LEU H 109 27.316 29.453 39.830 1.00 0.00 O +ATOM 4883 CB LEU H 109 27.055 31.264 42.210 1.00 0.00 C +ATOM 4884 CG LEU H 109 28.560 31.578 42.307 1.00 0.00 C +ATOM 4885 CD1 LEU H 109 28.776 33.085 42.390 1.00 0.00 C +ATOM 4886 CD2 LEU H 109 29.148 30.884 43.516 1.00 0.00 C +ATOM 4887 H LEU H 109 24.981 30.125 41.101 1.00 0.00 H +ATOM 4888 HA LEU H 109 26.367 32.392 40.646 1.00 0.00 H +ATOM 4889 HB2 LEU H 109 26.582 31.834 42.836 1.00 0.00 H +ATOM 4890 HB3 LEU H 109 26.913 30.348 42.497 1.00 0.00 H +ATOM 4891 HG LEU H 109 29.009 31.250 41.512 1.00 0.00 H +ATOM 4892 HD11 LEU H 109 29.726 33.273 42.451 1.00 0.00 H +ATOM 4893 HD12 LEU H 109 28.413 33.508 41.596 1.00 0.00 H +ATOM 4894 HD13 LEU H 109 28.327 33.434 43.176 1.00 0.00 H +ATOM 4895 HD21 LEU H 109 30.095 31.083 43.575 1.00 0.00 H +ATOM 4896 HD22 LEU H 109 28.702 31.197 44.318 1.00 0.00 H +ATOM 4897 HD23 LEU H 109 29.024 29.926 43.431 1.00 0.00 H +ATOM 4898 N THR H 110 28.026 31.471 39.029 1.00 0.00 N +ATOM 4899 CA THR H 110 28.976 30.928 38.077 1.00 0.00 C +ATOM 4900 C THR H 110 30.359 31.478 38.410 1.00 0.00 C +ATOM 4901 O THR H 110 30.557 32.671 38.630 1.00 0.00 O +ATOM 4902 CB THR H 110 28.571 31.303 36.613 1.00 0.00 C +ATOM 4903 OG1 THR H 110 27.244 30.835 36.365 1.00 0.00 O +ATOM 4904 CG2 THR H 110 29.468 30.615 35.584 1.00 0.00 C +ATOM 4905 H THR H 110 27.975 32.329 39.025 1.00 0.00 H +ATOM 4906 HA THR H 110 28.983 29.960 38.138 1.00 0.00 H +ATOM 4907 HB THR H 110 28.650 32.266 36.529 1.00 0.00 H +ATOM 4908 HG1 THR H 110 26.698 31.292 36.810 1.00 0.00 H +ATOM 4909 HG21 THR H 110 29.189 30.869 34.690 1.00 0.00 H +ATOM 4910 HG22 THR H 110 30.389 30.886 35.725 1.00 0.00 H +ATOM 4911 HG23 THR H 110 29.396 29.653 35.683 1.00 0.00 H +ATOM 4912 N VAL H 111 31.317 30.549 38.469 1.00 0.00 N +ATOM 4913 CA VAL H 111 32.712 30.839 38.774 1.00 0.00 C +ATOM 4914 C VAL H 111 33.503 30.560 37.497 1.00 0.00 C +ATOM 4915 O VAL H 111 33.697 29.408 37.086 1.00 0.00 O +ATOM 4916 CB VAL H 111 33.240 29.929 39.910 1.00 0.00 C +ATOM 4917 CG1 VAL H 111 34.622 30.409 40.303 1.00 0.00 C +ATOM 4918 CG2 VAL H 111 32.319 29.952 41.110 1.00 0.00 C +ATOM 4919 H VAL H 111 31.165 29.714 38.329 1.00 0.00 H +ATOM 4920 HA VAL H 111 32.806 31.758 39.069 1.00 0.00 H +ATOM 4921 HB VAL H 111 33.277 29.013 39.592 1.00 0.00 H +ATOM 4922 HG11 VAL H 111 34.969 29.849 41.015 1.00 0.00 H +ATOM 4923 HG12 VAL H 111 35.213 30.358 39.535 1.00 0.00 H +ATOM 4924 HG13 VAL H 111 34.570 31.328 40.611 1.00 0.00 H +ATOM 4925 HG21 VAL H 111 32.675 29.374 41.803 1.00 0.00 H +ATOM 4926 HG22 VAL H 111 32.251 30.858 41.449 1.00 0.00 H +ATOM 4927 HG23 VAL H 111 31.439 29.638 40.849 1.00 0.00 H +ATOM 4928 N SER H 112 33.963 31.646 36.871 1.00 0.00 N +ATOM 4929 CA SER H 112 34.652 31.553 35.597 1.00 0.00 C +ATOM 4930 C SER H 112 35.400 32.828 35.247 1.00 0.00 C +ATOM 4931 O SER H 112 35.086 33.935 35.692 1.00 0.00 O +ATOM 4932 CB SER H 112 33.613 31.234 34.503 1.00 0.00 C +ATOM 4933 OG SER H 112 34.125 30.878 33.221 1.00 0.00 O +ATOM 4934 H SER H 112 33.882 32.447 37.175 1.00 0.00 H +ATOM 4935 HA SER H 112 35.316 30.848 35.660 1.00 0.00 H +ATOM 4936 HB2 SER H 112 33.054 30.507 34.819 1.00 0.00 H +ATOM 4937 HB3 SER H 112 33.038 32.008 34.396 1.00 0.00 H +ATOM 4938 HG SER H 112 33.748 30.177 32.953 1.00 0.00 H +ATOM 4939 N SER H 113 36.423 32.604 34.418 1.00 0.00 N +ATOM 4940 CA SER H 113 37.229 33.668 33.836 1.00 0.00 C +ATOM 4941 C SER H 113 36.540 34.309 32.632 1.00 0.00 C +ATOM 4942 O SER H 113 36.892 35.427 32.247 1.00 0.00 O +ATOM 4943 CB SER H 113 38.582 33.127 33.383 1.00 0.00 C +ATOM 4944 OG SER H 113 39.404 32.719 34.472 1.00 0.00 O +ATOM 4945 H SER H 113 36.668 31.816 34.177 1.00 0.00 H +ATOM 4946 HA SER H 113 37.348 34.339 34.526 1.00 0.00 H +ATOM 4947 HB2 SER H 113 38.442 32.373 32.788 1.00 0.00 H +ATOM 4948 HB3 SER H 113 39.044 33.810 32.872 1.00 0.00 H +ATOM 4949 HG SER H 113 40.135 32.428 34.178 1.00 0.00 H +ATOM 4950 N ALA H 114 35.552 33.623 32.031 1.00 0.00 N +ATOM 4951 CA ALA H 114 34.803 34.137 30.890 1.00 0.00 C +ATOM 4952 C ALA H 114 34.073 35.440 31.154 1.00 0.00 C +ATOM 4953 O ALA H 114 33.873 35.856 32.296 1.00 0.00 O +ATOM 4954 CB ALA H 114 33.768 33.128 30.429 1.00 0.00 C +ATOM 4955 H ALA H 114 35.302 32.840 32.283 1.00 0.00 H +ATOM 4956 HA ALA H 114 35.478 34.301 30.213 1.00 0.00 H +ATOM 4957 HB1 ALA H 114 33.281 33.487 29.671 1.00 0.00 H +ATOM 4958 HB2 ALA H 114 34.211 32.306 30.168 1.00 0.00 H +ATOM 4959 HB3 ALA H 114 33.149 32.945 31.153 1.00 0.00 H +ATOM 4960 N LYS H 115 33.699 36.116 30.075 1.00 0.00 N +ATOM 4961 CA LYS H 115 32.986 37.379 30.192 1.00 0.00 C +ATOM 4962 C LYS H 115 31.506 37.167 29.907 1.00 0.00 C +ATOM 4963 O LYS H 115 31.122 36.078 29.471 1.00 0.00 O +ATOM 4964 CB LYS H 115 33.595 38.385 29.211 1.00 0.00 C +ATOM 4965 CG LYS H 115 35.090 38.507 29.480 1.00 0.00 C +ATOM 4966 CD LYS H 115 35.731 39.731 28.884 1.00 0.00 C +ATOM 4967 CE LYS H 115 37.212 39.744 29.229 1.00 0.00 C +ATOM 4968 NZ LYS H 115 37.452 39.656 30.660 1.00 0.00 N +ATOM 4969 H LYS H 115 33.848 35.861 29.267 1.00 0.00 H +ATOM 4970 HA LYS H 115 33.070 37.727 31.094 1.00 0.00 H +ATOM 4971 HB2 LYS H 115 33.442 38.095 28.298 1.00 0.00 H +ATOM 4972 HB3 LYS H 115 33.166 39.249 29.310 1.00 0.00 H +ATOM 4973 HG2 LYS H 115 35.235 38.514 30.439 1.00 0.00 H +ATOM 4974 HG3 LYS H 115 35.536 37.719 29.131 1.00 0.00 H +ATOM 4975 HD2 LYS H 115 35.613 39.734 27.921 1.00 0.00 H +ATOM 4976 HD3 LYS H 115 35.302 40.532 29.225 1.00 0.00 H +ATOM 4977 HE2 LYS H 115 37.651 39.002 28.784 1.00 0.00 H +ATOM 4978 HE3 LYS H 115 37.614 40.558 28.886 1.00 0.00 H +ATOM 4979 HZ1 LYS H 115 38.215 40.069 30.859 1.00 0.00 H +ATOM 4980 HZ2 LYS H 115 36.782 40.044 31.098 1.00 0.00 H +ATOM 4981 HZ3 LYS H 115 37.507 38.801 30.900 1.00 0.00 H +ATOM 4982 N THR H 116 30.631 38.145 30.192 1.00 0.00 N +ATOM 4983 CA THR H 116 29.238 37.984 29.812 1.00 0.00 C +ATOM 4984 C THR H 116 29.036 38.405 28.357 1.00 0.00 C +ATOM 4985 O THR H 116 29.536 39.416 27.840 1.00 0.00 O +ATOM 4986 CB THR H 116 28.232 38.816 30.696 1.00 0.00 C +ATOM 4987 OG1 THR H 116 28.504 40.186 30.466 1.00 0.00 O +ATOM 4988 CG2 THR H 116 28.328 38.500 32.175 1.00 0.00 C +ATOM 4989 H THR H 116 30.824 38.882 30.591 1.00 0.00 H +ATOM 4990 HA THR H 116 29.044 37.043 29.946 1.00 0.00 H +ATOM 4991 HB THR H 116 27.326 38.581 30.440 1.00 0.00 H +ATOM 4992 HG1 THR H 116 28.080 40.653 31.020 1.00 0.00 H +ATOM 4993 HG21 THR H 116 27.688 39.041 32.664 1.00 0.00 H +ATOM 4994 HG22 THR H 116 28.134 37.561 32.319 1.00 0.00 H +ATOM 4995 HG23 THR H 116 29.224 38.696 32.491 1.00 0.00 H +ATOM 4996 N THR H 117 28.307 37.465 27.737 1.00 0.00 N +ATOM 4997 CA THR H 117 27.816 37.621 26.383 1.00 0.00 C +ATOM 4998 C THR H 117 26.302 37.479 26.552 1.00 0.00 C +ATOM 4999 O THR H 117 25.836 36.427 26.993 1.00 0.00 O +ATOM 5000 CB THR H 117 28.346 36.477 25.459 1.00 0.00 C +ATOM 5001 OG1 THR H 117 29.756 36.489 25.584 1.00 0.00 O +ATOM 5002 CG2 THR H 117 27.948 36.646 24.009 1.00 0.00 C +ATOM 5003 H THR H 117 28.088 36.718 28.103 1.00 0.00 H +ATOM 5004 HA THR H 117 28.095 38.456 25.976 1.00 0.00 H +ATOM 5005 HB THR H 117 27.956 35.633 25.735 1.00 0.00 H +ATOM 5006 HG1 THR H 117 30.088 35.912 25.071 1.00 0.00 H +ATOM 5007 HG21 THR H 117 28.304 35.910 23.488 1.00 0.00 H +ATOM 5008 HG22 THR H 117 26.981 36.654 23.938 1.00 0.00 H +ATOM 5009 HG23 THR H 117 28.304 37.483 23.671 1.00 0.00 H +ATOM 5010 N PRO H 118 25.480 38.488 26.256 1.00 0.00 N +ATOM 5011 CA PRO H 118 24.044 38.314 26.029 1.00 0.00 C +ATOM 5012 C PRO H 118 23.704 37.366 24.893 1.00 0.00 C +ATOM 5013 O PRO H 118 24.471 37.303 23.945 1.00 0.00 O +ATOM 5014 CB PRO H 118 23.565 39.729 25.785 1.00 0.00 C +ATOM 5015 CG PRO H 118 24.792 40.403 25.216 1.00 0.00 C +ATOM 5016 CD PRO H 118 25.914 39.863 26.083 1.00 0.00 C +ATOM 5017 HA PRO H 118 23.605 37.886 26.781 1.00 0.00 H +ATOM 5018 HB2 PRO H 118 22.820 39.755 25.165 1.00 0.00 H +ATOM 5019 HB3 PRO H 118 23.267 40.155 26.604 1.00 0.00 H +ATOM 5020 HG2 PRO H 118 24.922 40.181 24.281 1.00 0.00 H +ATOM 5021 HG3 PRO H 118 24.729 41.369 25.272 1.00 0.00 H +ATOM 5022 HD2 PRO H 118 26.779 39.925 25.647 1.00 0.00 H +ATOM 5023 HD3 PRO H 118 25.987 40.335 26.927 1.00 0.00 H +ATOM 5024 N PRO H 119 22.609 36.599 24.886 1.00 0.00 N +ATOM 5025 CA PRO H 119 22.275 35.715 23.783 1.00 0.00 C +ATOM 5026 C PRO H 119 21.787 36.452 22.542 1.00 0.00 C +ATOM 5027 O PRO H 119 21.285 37.579 22.582 1.00 0.00 O +ATOM 5028 CB PRO H 119 21.249 34.788 24.395 1.00 0.00 C +ATOM 5029 CG PRO H 119 20.475 35.696 25.335 1.00 0.00 C +ATOM 5030 CD PRO H 119 21.580 36.570 25.916 1.00 0.00 C +ATOM 5031 HA PRO H 119 23.043 35.236 23.434 1.00 0.00 H +ATOM 5032 HB2 PRO H 119 20.673 34.396 23.720 1.00 0.00 H +ATOM 5033 HB3 PRO H 119 21.668 34.054 24.871 1.00 0.00 H +ATOM 5034 HG2 PRO H 119 19.807 36.220 24.865 1.00 0.00 H +ATOM 5035 HG3 PRO H 119 20.010 35.194 26.023 1.00 0.00 H +ATOM 5036 HD2 PRO H 119 21.256 37.462 26.115 1.00 0.00 H +ATOM 5037 HD3 PRO H 119 21.922 36.201 26.745 1.00 0.00 H +ATOM 5038 N SER H 120 22.049 35.818 21.406 1.00 0.00 N +ATOM 5039 CA SER H 120 21.503 36.299 20.158 1.00 0.00 C +ATOM 5040 C SER H 120 20.239 35.468 19.948 1.00 0.00 C +ATOM 5041 O SER H 120 20.294 34.242 19.824 1.00 0.00 O +ATOM 5042 CB SER H 120 22.529 36.080 19.040 1.00 0.00 C +ATOM 5043 OG SER H 120 23.379 37.212 18.877 1.00 0.00 O +ATOM 5044 H SER H 120 22.538 35.113 21.342 1.00 0.00 H +ATOM 5045 HA SER H 120 21.299 37.247 20.161 1.00 0.00 H +ATOM 5046 HB2 SER H 120 23.066 35.298 19.242 1.00 0.00 H +ATOM 5047 HB3 SER H 120 22.067 35.899 18.207 1.00 0.00 H +ATOM 5048 HG SER H 120 23.930 37.063 18.261 1.00 0.00 H +ATOM 5049 N VAL H 121 19.074 36.127 19.967 1.00 0.00 N +ATOM 5050 CA VAL H 121 17.799 35.434 19.799 1.00 0.00 C +ATOM 5051 C VAL H 121 17.332 35.410 18.339 1.00 0.00 C +ATOM 5052 O VAL H 121 17.017 36.439 17.750 1.00 0.00 O +ATOM 5053 CB VAL H 121 16.747 36.123 20.718 1.00 0.00 C +ATOM 5054 CG1 VAL H 121 15.396 35.407 20.631 1.00 0.00 C +ATOM 5055 CG2 VAL H 121 17.234 36.074 22.160 1.00 0.00 C +ATOM 5056 H VAL H 121 19.005 36.977 20.076 1.00 0.00 H +ATOM 5057 HA VAL H 121 17.910 34.505 20.054 1.00 0.00 H +ATOM 5058 HB VAL H 121 16.637 37.041 20.425 1.00 0.00 H +ATOM 5059 HG11 VAL H 121 14.756 35.851 21.210 1.00 0.00 H +ATOM 5060 HG12 VAL H 121 15.075 35.431 19.716 1.00 0.00 H +ATOM 5061 HG13 VAL H 121 15.500 34.484 20.912 1.00 0.00 H +ATOM 5062 HG21 VAL H 121 16.582 36.502 22.737 1.00 0.00 H +ATOM 5063 HG22 VAL H 121 17.348 35.150 22.432 1.00 0.00 H +ATOM 5064 HG23 VAL H 121 18.082 36.539 22.231 1.00 0.00 H +ATOM 5065 N TYR H 122 17.279 34.230 17.716 1.00 0.00 N +ATOM 5066 CA TYR H 122 16.884 34.100 16.321 1.00 0.00 C +ATOM 5067 C TYR H 122 15.463 33.553 16.212 1.00 0.00 C +ATOM 5068 O TYR H 122 15.169 32.531 16.822 1.00 0.00 O +ATOM 5069 CB TYR H 122 17.884 33.168 15.597 1.00 0.00 C +ATOM 5070 CG TYR H 122 19.325 33.694 15.609 1.00 0.00 C +ATOM 5071 CD1 TYR H 122 19.602 35.022 15.234 1.00 0.00 C +ATOM 5072 CD2 TYR H 122 20.372 32.859 16.023 1.00 0.00 C +ATOM 5073 CE1 TYR H 122 20.909 35.518 15.294 1.00 0.00 C +ATOM 5074 CE2 TYR H 122 21.680 33.350 16.085 1.00 0.00 C +ATOM 5075 CZ TYR H 122 21.941 34.673 15.714 1.00 0.00 C +ATOM 5076 OH TYR H 122 23.235 35.162 15.773 1.00 0.00 O +ATOM 5077 H TYR H 122 17.473 33.483 18.096 1.00 0.00 H +ATOM 5078 HA TYR H 122 16.897 34.974 15.901 1.00 0.00 H +ATOM 5079 HB2 TYR H 122 17.862 32.294 16.016 1.00 0.00 H +ATOM 5080 HB3 TYR H 122 17.598 33.049 14.678 1.00 0.00 H +ATOM 5081 HD1 TYR H 122 18.912 35.574 14.944 1.00 0.00 H +ATOM 5082 HD2 TYR H 122 20.196 31.976 16.257 1.00 0.00 H +ATOM 5083 HE1 TYR H 122 21.089 36.399 15.057 1.00 0.00 H +ATOM 5084 HE2 TYR H 122 22.373 32.800 16.371 1.00 0.00 H +ATOM 5085 HH TYR H 122 23.254 35.944 15.466 1.00 0.00 H +ATOM 5086 N PRO H 123 14.532 34.196 15.481 1.00 0.00 N +ATOM 5087 CA PRO H 123 13.204 33.657 15.151 1.00 0.00 C +ATOM 5088 C PRO H 123 13.240 32.426 14.245 1.00 0.00 C +ATOM 5089 O PRO H 123 13.966 32.408 13.247 1.00 0.00 O +ATOM 5090 CB PRO H 123 12.481 34.837 14.527 1.00 0.00 C +ATOM 5091 CG PRO H 123 13.593 35.645 13.905 1.00 0.00 C +ATOM 5092 CD PRO H 123 14.676 35.564 14.975 1.00 0.00 C +ATOM 5093 HA PRO H 123 12.750 33.315 15.937 1.00 0.00 H +ATOM 5094 HB2 PRO H 123 11.835 34.549 13.863 1.00 0.00 H +ATOM 5095 HB3 PRO H 123 11.996 35.350 15.192 1.00 0.00 H +ATOM 5096 HG2 PRO H 123 13.887 35.269 13.061 1.00 0.00 H +ATOM 5097 HG3 PRO H 123 13.323 36.560 13.729 1.00 0.00 H +ATOM 5098 HD2 PRO H 123 15.559 35.720 14.606 1.00 0.00 H +ATOM 5099 HD3 PRO H 123 14.541 36.222 15.674 1.00 0.00 H +ATOM 5100 N LEU H 124 12.492 31.375 14.604 1.00 0.00 N +ATOM 5101 CA LEU H 124 12.433 30.154 13.817 1.00 0.00 C +ATOM 5102 C LEU H 124 11.030 29.945 13.248 1.00 0.00 C +ATOM 5103 O LEU H 124 10.102 29.445 13.890 1.00 0.00 O +ATOM 5104 CB LEU H 124 12.815 28.950 14.670 1.00 0.00 C +ATOM 5105 CG LEU H 124 14.116 28.921 15.472 1.00 0.00 C +ATOM 5106 CD1 LEU H 124 14.184 27.583 16.182 1.00 0.00 C +ATOM 5107 CD2 LEU H 124 15.328 29.123 14.584 1.00 0.00 C +ATOM 5108 H LEU H 124 12.006 31.358 15.314 1.00 0.00 H +ATOM 5109 HA LEU H 124 13.063 30.241 13.085 1.00 0.00 H +ATOM 5110 HB2 LEU H 124 12.092 28.810 15.301 1.00 0.00 H +ATOM 5111 HB3 LEU H 124 12.830 28.180 14.080 1.00 0.00 H +ATOM 5112 HG LEU H 124 14.123 29.649 16.113 1.00 0.00 H +ATOM 5113 HD11 LEU H 124 15.002 27.533 16.702 1.00 0.00 H +ATOM 5114 HD12 LEU H 124 13.420 27.491 16.772 1.00 0.00 H +ATOM 5115 HD13 LEU H 124 14.174 26.868 15.527 1.00 0.00 H +ATOM 5116 HD21 LEU H 124 16.133 29.099 15.125 1.00 0.00 H +ATOM 5117 HD22 LEU H 124 15.364 28.417 13.920 1.00 0.00 H +ATOM 5118 HD23 LEU H 124 15.264 29.982 14.139 1.00 0.00 H +ATOM 5119 N ALA H 125 10.905 30.354 11.983 1.00 0.00 N +ATOM 5120 CA ALA H 125 9.661 30.297 11.220 1.00 0.00 C +ATOM 5121 C ALA H 125 9.661 29.163 10.195 1.00 0.00 C +ATOM 5122 O ALA H 125 10.725 28.872 9.648 1.00 0.00 O +ATOM 5123 CB ALA H 125 9.467 31.619 10.490 1.00 0.00 C +ATOM 5124 H ALA H 125 11.562 30.681 11.535 1.00 0.00 H +ATOM 5125 HA ALA H 125 8.939 30.132 11.846 1.00 0.00 H +ATOM 5126 HB1 ALA H 125 8.642 31.589 9.980 1.00 0.00 H +ATOM 5127 HB2 ALA H 125 9.422 32.342 11.135 1.00 0.00 H +ATOM 5128 HB3 ALA H 125 10.213 31.769 9.889 1.00 0.00 H +ATOM 5129 N PRO H 126 8.548 28.477 9.871 1.00 0.00 N +ATOM 5130 CA PRO H 126 8.506 27.384 8.896 1.00 0.00 C +ATOM 5131 C PRO H 126 9.055 27.662 7.498 1.00 0.00 C +ATOM 5132 O PRO H 126 9.079 28.822 7.082 1.00 0.00 O +ATOM 5133 CB PRO H 126 7.044 26.971 8.891 1.00 0.00 C +ATOM 5134 CG PRO H 126 6.301 28.185 9.393 1.00 0.00 C +ATOM 5135 CD PRO H 126 7.234 28.652 10.487 1.00 0.00 C +ATOM 5136 HA PRO H 126 9.120 26.683 9.166 1.00 0.00 H +ATOM 5137 HB2 PRO H 126 6.751 26.722 8.000 1.00 0.00 H +ATOM 5138 HB3 PRO H 126 6.893 26.203 9.464 1.00 0.00 H +ATOM 5139 HG2 PRO H 126 6.180 28.855 8.702 1.00 0.00 H +ATOM 5140 HG3 PRO H 126 5.419 27.963 9.731 1.00 0.00 H +ATOM 5141 HD2 PRO H 126 7.070 29.576 10.733 1.00 0.00 H +ATOM 5142 HD3 PRO H 126 7.139 28.122 11.294 1.00 0.00 H +ATOM 5143 N SER H 134 -2.358 21.766 10.164 1.00 0.00 N +ATOM 5144 CA SER H 134 -3.408 21.849 11.169 1.00 0.00 C +ATOM 5145 C SER H 134 -3.056 22.764 12.342 1.00 0.00 C +ATOM 5146 O SER H 134 -3.764 23.720 12.680 1.00 0.00 O +ATOM 5147 CB SER H 134 -3.703 20.454 11.700 1.00 0.00 C +ATOM 5148 OG SER H 134 -4.744 20.510 12.664 1.00 0.00 O +ATOM 5149 HA SER H 134 -4.184 22.234 10.733 1.00 0.00 H +ATOM 5150 HB2 SER H 134 -3.960 19.870 10.970 1.00 0.00 H +ATOM 5151 HB3 SER H 134 -2.903 20.076 12.098 1.00 0.00 H +ATOM 5152 HG SER H 134 -4.902 19.737 12.951 1.00 0.00 H +ATOM 5153 N MET H 135 -1.930 22.380 12.952 1.00 0.00 N +ATOM 5154 CA MET H 135 -1.308 23.036 14.088 1.00 0.00 C +ATOM 5155 C MET H 135 0.109 23.350 13.648 1.00 0.00 C +ATOM 5156 O MET H 135 0.806 22.467 13.148 1.00 0.00 O +ATOM 5157 CB MET H 135 -1.246 22.100 15.273 1.00 0.00 C +ATOM 5158 CG MET H 135 -2.533 21.907 16.039 1.00 0.00 C +ATOM 5159 SD MET H 135 -2.596 23.090 17.398 1.00 0.00 S +ATOM 5160 CE MET H 135 -1.920 22.079 18.683 1.00 0.00 C +ATOM 5161 H MET H 135 -1.489 21.689 12.693 1.00 0.00 H +ATOM 5162 HA MET H 135 -1.807 23.825 14.351 1.00 0.00 H +ATOM 5163 HB2 MET H 135 -0.944 21.233 14.961 1.00 0.00 H +ATOM 5164 HB3 MET H 135 -0.572 22.431 15.888 1.00 0.00 H +ATOM 5165 HG2 MET H 135 -3.294 22.032 15.451 1.00 0.00 H +ATOM 5166 HG3 MET H 135 -2.586 21.001 16.382 1.00 0.00 H +ATOM 5167 HE1 MET H 135 -1.885 22.586 19.509 1.00 0.00 H +ATOM 5168 HE2 MET H 135 -2.480 21.297 18.808 1.00 0.00 H +ATOM 5169 HE3 MET H 135 -1.024 21.799 18.438 1.00 0.00 H +ATOM 5170 N VAL H 136 0.560 24.594 13.811 1.00 0.00 N +ATOM 5171 CA VAL H 136 1.914 24.981 13.432 1.00 0.00 C +ATOM 5172 C VAL H 136 2.861 25.105 14.636 1.00 0.00 C +ATOM 5173 O VAL H 136 2.441 25.396 15.756 1.00 0.00 O +ATOM 5174 CB VAL H 136 1.779 26.308 12.612 1.00 0.00 C +ATOM 5175 CG1 VAL H 136 1.271 27.452 13.484 1.00 0.00 C +ATOM 5176 CG2 VAL H 136 3.124 26.643 11.988 1.00 0.00 C +ATOM 5177 H VAL H 136 0.090 25.233 14.143 1.00 0.00 H +ATOM 5178 HA VAL H 136 2.329 24.291 12.891 1.00 0.00 H +ATOM 5179 HB VAL H 136 1.123 26.182 11.908 1.00 0.00 H +ATOM 5180 HG11 VAL H 136 1.198 28.258 12.950 1.00 0.00 H +ATOM 5181 HG12 VAL H 136 0.400 27.223 13.844 1.00 0.00 H +ATOM 5182 HG13 VAL H 136 1.892 27.603 14.214 1.00 0.00 H +ATOM 5183 HG21 VAL H 136 3.049 27.465 11.478 1.00 0.00 H +ATOM 5184 HG22 VAL H 136 3.786 26.757 12.688 1.00 0.00 H +ATOM 5185 HG23 VAL H 136 3.397 25.922 11.400 1.00 0.00 H +ATOM 5186 N THR H 137 4.147 24.817 14.416 1.00 0.00 N +ATOM 5187 CA THR H 137 5.165 24.973 15.438 1.00 0.00 C +ATOM 5188 C THR H 137 6.148 26.039 14.981 1.00 0.00 C +ATOM 5189 O THR H 137 6.611 26.061 13.837 1.00 0.00 O +ATOM 5190 CB THR H 137 5.927 23.666 15.675 1.00 0.00 C +ATOM 5191 OG1 THR H 137 4.942 22.735 16.074 1.00 0.00 O +ATOM 5192 CG2 THR H 137 7.003 23.745 16.753 1.00 0.00 C +ATOM 5193 H THR H 137 4.447 24.525 13.665 1.00 0.00 H +ATOM 5194 HA THR H 137 4.733 25.227 16.268 1.00 0.00 H +ATOM 5195 HB THR H 137 6.402 23.427 14.864 1.00 0.00 H +ATOM 5196 HG1 THR H 137 4.865 22.750 16.910 1.00 0.00 H +ATOM 5197 HG21 THR H 137 7.437 22.882 16.842 1.00 0.00 H +ATOM 5198 HG22 THR H 137 7.661 24.413 16.505 1.00 0.00 H +ATOM 5199 HG23 THR H 137 6.597 23.991 17.599 1.00 0.00 H +ATOM 5200 N LEU H 138 6.410 26.953 15.922 1.00 0.00 N +ATOM 5201 CA LEU H 138 7.353 28.053 15.765 1.00 0.00 C +ATOM 5202 C LEU H 138 8.466 27.896 16.790 1.00 0.00 C +ATOM 5203 O LEU H 138 8.420 26.980 17.617 1.00 0.00 O +ATOM 5204 CB LEU H 138 6.629 29.365 15.989 1.00 0.00 C +ATOM 5205 CG LEU H 138 5.458 29.641 15.075 1.00 0.00 C +ATOM 5206 CD1 LEU H 138 4.770 30.896 15.513 1.00 0.00 C +ATOM 5207 CD2 LEU H 138 5.954 29.757 13.649 1.00 0.00 C +ATOM 5208 H LEU H 138 6.028 26.945 16.693 1.00 0.00 H +ATOM 5209 HA LEU H 138 7.731 28.045 14.872 1.00 0.00 H +ATOM 5210 HB2 LEU H 138 6.313 29.387 16.906 1.00 0.00 H +ATOM 5211 HB3 LEU H 138 7.269 30.088 15.892 1.00 0.00 H +ATOM 5212 HG LEU H 138 4.819 28.913 15.119 1.00 0.00 H +ATOM 5213 HD11 LEU H 138 4.018 31.074 14.927 1.00 0.00 H +ATOM 5214 HD12 LEU H 138 4.452 30.790 16.423 1.00 0.00 H +ATOM 5215 HD13 LEU H 138 5.394 31.638 15.473 1.00 0.00 H +ATOM 5216 HD21 LEU H 138 5.205 29.934 13.059 1.00 0.00 H +ATOM 5217 HD22 LEU H 138 6.593 30.484 13.587 1.00 0.00 H +ATOM 5218 HD23 LEU H 138 6.382 28.927 13.387 1.00 0.00 H +ATOM 5219 N GLY H 139 9.482 28.769 16.768 1.00 0.00 N +ATOM 5220 CA GLY H 139 10.552 28.673 17.751 1.00 0.00 C +ATOM 5221 C GLY H 139 11.423 29.912 17.882 1.00 0.00 C +ATOM 5222 O GLY H 139 11.262 30.896 17.170 1.00 0.00 O +ATOM 5223 H GLY H 139 9.564 29.410 16.201 1.00 0.00 H +ATOM 5224 HA2 GLY H 139 10.160 28.478 18.617 1.00 0.00 H +ATOM 5225 HA3 GLY H 139 11.118 27.920 17.519 1.00 0.00 H +ATOM 5226 N CYS H 140 12.322 29.876 18.866 1.00 0.00 N +ATOM 5227 CA CYS H 140 13.348 30.889 19.071 1.00 0.00 C +ATOM 5228 C CYS H 140 14.615 30.153 19.479 1.00 0.00 C +ATOM 5229 O CYS H 140 14.561 29.192 20.251 1.00 0.00 O +ATOM 5230 CB CYS H 140 13.010 31.861 20.186 1.00 0.00 C +ATOM 5231 SG CYS H 140 11.992 33.220 19.590 1.00 0.00 S +ATOM 5232 H CYS H 140 12.350 29.242 19.447 1.00 0.00 H +ATOM 5233 HA CYS H 140 13.438 31.401 18.252 1.00 0.00 H +ATOM 5234 HB2 CYS H 140 12.543 31.392 20.895 1.00 0.00 H +ATOM 5235 HB3 CYS H 140 13.829 32.212 20.570 1.00 0.00 H +ATOM 5236 N LEU H 141 15.750 30.552 18.889 1.00 0.00 N +ATOM 5237 CA LEU H 141 17.042 29.986 19.229 1.00 0.00 C +ATOM 5238 C LEU H 141 17.806 31.059 19.992 1.00 0.00 C +ATOM 5239 O LEU H 141 18.085 32.151 19.506 1.00 0.00 O +ATOM 5240 CB LEU H 141 17.791 29.596 17.955 1.00 0.00 C +ATOM 5241 CG LEU H 141 19.152 28.887 18.056 1.00 0.00 C +ATOM 5242 CD1 LEU H 141 18.975 27.497 18.637 1.00 0.00 C +ATOM 5243 CD2 LEU H 141 19.783 28.789 16.669 1.00 0.00 C +ATOM 5244 H LEU H 141 15.782 31.159 18.281 1.00 0.00 H +ATOM 5245 HA LEU H 141 16.945 29.186 19.769 1.00 0.00 H +ATOM 5246 HB2 LEU H 141 17.204 29.023 17.438 1.00 0.00 H +ATOM 5247 HB3 LEU H 141 17.924 30.406 17.438 1.00 0.00 H +ATOM 5248 HG LEU H 141 19.733 29.400 18.639 1.00 0.00 H +ATOM 5249 HD11 LEU H 141 19.838 27.059 18.697 1.00 0.00 H +ATOM 5250 HD12 LEU H 141 18.585 27.563 19.523 1.00 0.00 H +ATOM 5251 HD13 LEU H 141 18.389 26.979 18.064 1.00 0.00 H +ATOM 5252 HD21 LEU H 141 20.641 28.342 16.735 1.00 0.00 H +ATOM 5253 HD22 LEU H 141 19.199 28.283 16.083 1.00 0.00 H +ATOM 5254 HD23 LEU H 141 19.910 29.680 16.307 1.00 0.00 H +ATOM 5255 N VAL H 142 18.119 30.723 21.238 1.00 0.00 N +ATOM 5256 CA VAL H 142 18.830 31.600 22.156 1.00 0.00 C +ATOM 5257 C VAL H 142 20.273 31.104 22.156 1.00 0.00 C +ATOM 5258 O VAL H 142 20.682 30.232 22.930 1.00 0.00 O +ATOM 5259 CB VAL H 142 18.137 31.470 23.530 1.00 0.00 C +ATOM 5260 CG1 VAL H 142 18.794 32.393 24.541 1.00 0.00 C +ATOM 5261 CG2 VAL H 142 16.659 31.843 23.401 1.00 0.00 C +ATOM 5262 H VAL H 142 17.918 29.960 21.580 1.00 0.00 H +ATOM 5263 HA VAL H 142 18.822 32.540 21.916 1.00 0.00 H +ATOM 5264 HB VAL H 142 18.220 30.552 23.832 1.00 0.00 H +ATOM 5265 HG11 VAL H 142 18.350 32.302 25.399 1.00 0.00 H +ATOM 5266 HG12 VAL H 142 19.730 32.156 24.635 1.00 0.00 H +ATOM 5267 HG13 VAL H 142 18.722 33.311 24.236 1.00 0.00 H +ATOM 5268 HG21 VAL H 142 16.227 31.760 24.266 1.00 0.00 H +ATOM 5269 HG22 VAL H 142 16.582 32.758 23.088 1.00 0.00 H +ATOM 5270 HG23 VAL H 142 16.229 31.248 22.767 1.00 0.00 H +ATOM 5271 N LYS H 143 21.058 31.715 21.263 1.00 0.00 N +ATOM 5272 CA LYS H 143 22.402 31.239 20.975 1.00 0.00 C +ATOM 5273 C LYS H 143 23.538 32.098 21.480 1.00 0.00 C +ATOM 5274 O LYS H 143 23.524 33.326 21.424 1.00 0.00 O +ATOM 5275 CB LYS H 143 22.575 31.058 19.452 1.00 0.00 C +ATOM 5276 CG LYS H 143 23.878 30.391 19.010 1.00 0.00 C +ATOM 5277 CD LYS H 143 23.867 29.976 17.554 1.00 0.00 C +ATOM 5278 CE LYS H 143 25.087 29.138 17.195 1.00 0.00 C +ATOM 5279 NZ LYS H 143 25.085 27.852 17.879 1.00 0.00 N +ATOM 5280 H LYS H 143 20.824 32.410 20.814 1.00 0.00 H +ATOM 5281 HA LYS H 143 22.467 30.403 21.463 1.00 0.00 H +ATOM 5282 HB2 LYS H 143 21.832 30.532 19.119 1.00 0.00 H +ATOM 5283 HB3 LYS H 143 22.517 31.930 19.030 1.00 0.00 H +ATOM 5284 HG2 LYS H 143 24.616 31.002 19.161 1.00 0.00 H +ATOM 5285 HG3 LYS H 143 24.039 29.610 19.562 1.00 0.00 H +ATOM 5286 HD2 LYS H 143 23.061 29.470 17.368 1.00 0.00 H +ATOM 5287 HD3 LYS H 143 23.841 30.767 16.993 1.00 0.00 H +ATOM 5288 HE2 LYS H 143 25.109 28.994 16.236 1.00 0.00 H +ATOM 5289 HE3 LYS H 143 25.893 29.626 17.427 1.00 0.00 H +ATOM 5290 HZ1 LYS H 143 25.820 27.779 18.376 1.00 0.00 H +ATOM 5291 HZ2 LYS H 143 24.367 27.795 18.402 1.00 0.00 H +ATOM 5292 HZ3 LYS H 143 25.067 27.196 17.278 1.00 0.00 H +ATOM 5293 N GLY H 144 24.519 31.331 21.963 1.00 0.00 N +ATOM 5294 CA GLY H 144 25.817 31.825 22.382 1.00 0.00 C +ATOM 5295 C GLY H 144 25.844 32.841 23.503 1.00 0.00 C +ATOM 5296 O GLY H 144 26.330 33.949 23.286 1.00 0.00 O +ATOM 5297 H GLY H 144 24.437 30.480 22.056 1.00 0.00 H +ATOM 5298 HA2 GLY H 144 26.354 31.064 22.653 1.00 0.00 H +ATOM 5299 HA3 GLY H 144 26.252 32.219 21.610 1.00 0.00 H +ATOM 5300 N TYR H 145 25.342 32.503 24.692 1.00 0.00 N +ATOM 5301 CA TYR H 145 25.399 33.417 25.830 1.00 0.00 C +ATOM 5302 C TYR H 145 26.252 32.906 26.993 1.00 0.00 C +ATOM 5303 O TYR H 145 26.592 31.724 27.063 1.00 0.00 O +ATOM 5304 CB TYR H 145 23.975 33.703 26.357 1.00 0.00 C +ATOM 5305 CG TYR H 145 23.192 32.507 26.888 1.00 0.00 C +ATOM 5306 CD1 TYR H 145 22.540 31.641 26.011 1.00 0.00 C +ATOM 5307 CD2 TYR H 145 23.148 32.269 28.260 1.00 0.00 C +ATOM 5308 CE1 TYR H 145 21.849 30.533 26.497 1.00 0.00 C +ATOM 5309 CE2 TYR H 145 22.460 31.163 28.755 1.00 0.00 C +ATOM 5310 CZ TYR H 145 21.818 30.303 27.870 1.00 0.00 C +ATOM 5311 OH TYR H 145 21.171 29.194 28.367 1.00 0.00 O +ATOM 5312 H TYR H 145 24.964 31.748 24.859 1.00 0.00 H +ATOM 5313 HA TYR H 145 25.819 34.224 25.494 1.00 0.00 H +ATOM 5314 HB2 TYR H 145 24.040 34.362 27.066 1.00 0.00 H +ATOM 5315 HB3 TYR H 145 23.462 34.108 25.640 1.00 0.00 H +ATOM 5316 HD1 TYR H 145 22.567 31.804 25.096 1.00 0.00 H +ATOM 5317 HD2 TYR H 145 23.578 32.849 28.846 1.00 0.00 H +ATOM 5318 HE1 TYR H 145 21.414 29.955 25.912 1.00 0.00 H +ATOM 5319 HE2 TYR H 145 22.430 31.001 29.670 1.00 0.00 H +ATOM 5320 HH TYR H 145 20.555 29.437 28.884 1.00 0.00 H +ATOM 5321 N PHE H 146 26.598 33.781 27.937 1.00 0.00 N +ATOM 5322 CA PHE H 146 27.289 33.364 29.147 1.00 0.00 C +ATOM 5323 C PHE H 146 27.082 34.426 30.226 1.00 0.00 C +ATOM 5324 O PHE H 146 27.201 35.613 29.931 1.00 0.00 O +ATOM 5325 CB PHE H 146 28.788 33.183 28.890 1.00 0.00 C +ATOM 5326 CG PHE H 146 29.445 32.328 29.973 1.00 0.00 C +ATOM 5327 CD1 PHE H 146 29.358 30.929 29.912 1.00 0.00 C +ATOM 5328 CD2 PHE H 146 30.117 32.943 31.039 1.00 0.00 C +ATOM 5329 CE1 PHE H 146 29.937 30.156 30.921 1.00 0.00 C +ATOM 5330 CE2 PHE H 146 30.690 32.155 32.039 1.00 0.00 C +ATOM 5331 CZ PHE H 146 30.600 30.766 31.983 1.00 0.00 C +ATOM 5332 H PHE H 146 26.439 34.625 27.891 1.00 0.00 H +ATOM 5333 HA PHE H 146 26.926 32.512 29.437 1.00 0.00 H +ATOM 5334 HB2 PHE H 146 28.921 32.767 28.024 1.00 0.00 H +ATOM 5335 HB3 PHE H 146 29.219 34.052 28.857 1.00 0.00 H +ATOM 5336 HD1 PHE H 146 28.917 30.519 29.203 1.00 0.00 H +ATOM 5337 HD2 PHE H 146 30.181 33.870 31.080 1.00 0.00 H +ATOM 5338 HE1 PHE H 146 29.879 29.229 30.883 1.00 0.00 H +ATOM 5339 HE2 PHE H 146 31.135 32.560 32.748 1.00 0.00 H +ATOM 5340 HZ PHE H 146 30.982 30.247 32.654 1.00 0.00 H +ATOM 5341 N PRO H 147 26.753 34.101 31.484 1.00 0.00 N +ATOM 5342 CA PRO H 147 26.471 32.760 31.981 1.00 0.00 C +ATOM 5343 C PRO H 147 24.993 32.379 32.042 1.00 0.00 C +ATOM 5344 O PRO H 147 24.124 33.107 31.579 1.00 0.00 O +ATOM 5345 CB PRO H 147 27.146 32.800 33.316 1.00 0.00 C +ATOM 5346 CG PRO H 147 26.715 34.154 33.838 1.00 0.00 C +ATOM 5347 CD PRO H 147 26.915 35.028 32.605 1.00 0.00 C +ATOM 5348 HA PRO H 147 26.794 32.062 31.390 1.00 0.00 H +ATOM 5349 HB2 PRO H 147 26.854 32.077 33.893 1.00 0.00 H +ATOM 5350 HB3 PRO H 147 28.110 32.730 33.239 1.00 0.00 H +ATOM 5351 HG2 PRO H 147 25.793 34.153 34.140 1.00 0.00 H +ATOM 5352 HG3 PRO H 147 27.258 34.447 34.586 1.00 0.00 H +ATOM 5353 HD2 PRO H 147 26.264 35.746 32.569 1.00 0.00 H +ATOM 5354 HD3 PRO H 147 27.793 35.441 32.601 1.00 0.00 H +ATOM 5355 N GLU H 148 24.698 31.205 32.599 1.00 0.00 N +ATOM 5356 CA GLU H 148 23.337 30.796 32.951 1.00 0.00 C +ATOM 5357 C GLU H 148 22.782 31.713 34.051 1.00 0.00 C +ATOM 5358 O GLU H 148 23.579 32.280 34.799 1.00 0.00 O +ATOM 5359 CB GLU H 148 23.332 29.367 33.476 1.00 0.00 C +ATOM 5360 CG GLU H 148 23.528 28.310 32.419 1.00 0.00 C +ATOM 5361 CD GLU H 148 22.265 27.844 31.695 1.00 0.00 C +ATOM 5362 OE1 GLU H 148 21.512 28.671 31.168 1.00 0.00 O +ATOM 5363 OE2 GLU H 148 22.045 26.629 31.661 1.00 0.00 O +ATOM 5364 H GLU H 148 25.293 30.613 32.786 1.00 0.00 H +ATOM 5365 HA GLU H 148 22.788 30.856 32.154 1.00 0.00 H +ATOM 5366 HB2 GLU H 148 24.032 29.277 34.141 1.00 0.00 H +ATOM 5367 HB3 GLU H 148 22.489 29.204 33.928 1.00 0.00 H +ATOM 5368 HG2 GLU H 148 24.151 28.650 31.758 1.00 0.00 H +ATOM 5369 HG3 GLU H 148 23.946 27.538 32.832 1.00 0.00 H +ATOM 5370 N PRO H 149 21.474 31.945 34.228 1.00 0.00 N +ATOM 5371 CA PRO H 149 20.384 31.443 33.398 1.00 0.00 C +ATOM 5372 C PRO H 149 19.872 32.385 32.299 1.00 0.00 C +ATOM 5373 O PRO H 149 20.270 33.538 32.122 1.00 0.00 O +ATOM 5374 CB PRO H 149 19.328 31.113 34.428 1.00 0.00 C +ATOM 5375 CG PRO H 149 19.399 32.362 35.295 1.00 0.00 C +ATOM 5376 CD PRO H 149 20.918 32.585 35.422 1.00 0.00 C +ATOM 5377 HA PRO H 149 20.673 30.693 32.856 1.00 0.00 H +ATOM 5378 HB2 PRO H 149 18.452 30.986 34.032 1.00 0.00 H +ATOM 5379 HB3 PRO H 149 19.534 30.306 34.924 1.00 0.00 H +ATOM 5380 HG2 PRO H 149 18.956 33.118 34.879 1.00 0.00 H +ATOM 5381 HG3 PRO H 149 18.979 32.228 36.159 1.00 0.00 H +ATOM 5382 HD2 PRO H 149 21.137 33.530 35.453 1.00 0.00 H +ATOM 5383 HD3 PRO H 149 21.268 32.186 36.234 1.00 0.00 H +ATOM 5384 N VAL H 150 18.909 31.820 31.585 1.00 0.00 N +ATOM 5385 CA VAL H 150 18.118 32.543 30.621 1.00 0.00 C +ATOM 5386 C VAL H 150 16.679 32.125 30.914 1.00 0.00 C +ATOM 5387 O VAL H 150 16.450 31.005 31.382 1.00 0.00 O +ATOM 5388 CB VAL H 150 18.634 32.145 29.199 1.00 0.00 C +ATOM 5389 CG1 VAL H 150 17.533 31.845 28.194 1.00 0.00 C +ATOM 5390 CG2 VAL H 150 19.391 33.345 28.662 1.00 0.00 C +ATOM 5391 H VAL H 150 18.698 30.989 31.653 1.00 0.00 H +ATOM 5392 HA VAL H 150 18.178 33.510 30.666 1.00 0.00 H +ATOM 5393 HB VAL H 150 19.162 31.338 29.300 1.00 0.00 H +ATOM 5394 HG11 VAL H 150 17.929 31.607 27.341 1.00 0.00 H +ATOM 5395 HG12 VAL H 150 16.993 31.106 28.516 1.00 0.00 H +ATOM 5396 HG13 VAL H 150 16.974 32.630 28.083 1.00 0.00 H +ATOM 5397 HG21 VAL H 150 19.732 33.143 27.776 1.00 0.00 H +ATOM 5398 HG22 VAL H 150 18.795 34.108 28.612 1.00 0.00 H +ATOM 5399 HG23 VAL H 150 20.132 33.552 29.253 1.00 0.00 H +ATOM 5400 N THR H 151 15.688 33.013 30.747 1.00 0.00 N +ATOM 5401 CA THR H 151 14.287 32.595 30.836 1.00 0.00 C +ATOM 5402 C THR H 151 13.489 33.026 29.608 1.00 0.00 C +ATOM 5403 O THR H 151 13.510 34.187 29.193 1.00 0.00 O +ATOM 5404 CB THR H 151 13.558 33.149 32.106 1.00 0.00 C +ATOM 5405 OG1 THR H 151 13.865 34.527 32.215 1.00 0.00 O +ATOM 5406 CG2 THR H 151 13.932 32.389 33.362 1.00 0.00 C +ATOM 5407 H THR H 151 15.806 33.849 30.584 1.00 0.00 H +ATOM 5408 HA THR H 151 14.320 31.627 30.893 1.00 0.00 H +ATOM 5409 HB THR H 151 12.601 33.028 32.008 1.00 0.00 H +ATOM 5410 HG1 THR H 151 13.737 34.902 31.474 1.00 0.00 H +ATOM 5411 HG21 THR H 151 13.459 32.765 34.121 1.00 0.00 H +ATOM 5412 HG22 THR H 151 13.689 31.455 33.260 1.00 0.00 H +ATOM 5413 HG23 THR H 151 14.888 32.459 33.510 1.00 0.00 H +ATOM 5414 N VAL H 152 12.773 32.051 29.030 1.00 0.00 N +ATOM 5415 CA VAL H 152 11.982 32.237 27.819 1.00 0.00 C +ATOM 5416 C VAL H 152 10.483 32.178 28.096 1.00 0.00 C +ATOM 5417 O VAL H 152 10.008 31.255 28.751 1.00 0.00 O +ATOM 5418 CB VAL H 152 12.330 31.141 26.758 1.00 0.00 C +ATOM 5419 CG1 VAL H 152 11.651 31.434 25.420 1.00 0.00 C +ATOM 5420 CG2 VAL H 152 13.832 31.098 26.539 1.00 0.00 C +ATOM 5421 H VAL H 152 12.737 31.250 29.342 1.00 0.00 H +ATOM 5422 HA VAL H 152 12.203 33.118 27.480 1.00 0.00 H +ATOM 5423 HB VAL H 152 12.012 30.289 27.095 1.00 0.00 H +ATOM 5424 HG11 VAL H 152 11.882 30.742 24.781 1.00 0.00 H +ATOM 5425 HG12 VAL H 152 10.689 31.452 25.542 1.00 0.00 H +ATOM 5426 HG13 VAL H 152 11.951 32.294 25.086 1.00 0.00 H +ATOM 5427 HG21 VAL H 152 14.044 30.418 25.881 1.00 0.00 H +ATOM 5428 HG22 VAL H 152 14.138 31.962 26.220 1.00 0.00 H +ATOM 5429 HG23 VAL H 152 14.275 30.887 27.376 1.00 0.00 H +ATOM 5430 N THR H 153 9.724 33.186 27.656 1.00 0.00 N +ATOM 5431 CA THR H 153 8.272 33.135 27.642 1.00 0.00 C +ATOM 5432 C THR H 153 7.812 33.353 26.202 1.00 0.00 C +ATOM 5433 O THR H 153 8.572 33.742 25.321 1.00 0.00 O +ATOM 5434 CB THR H 153 7.584 34.231 28.521 1.00 0.00 C +ATOM 5435 OG1 THR H 153 8.094 35.485 28.111 1.00 0.00 O +ATOM 5436 CG2 THR H 153 7.790 34.009 30.002 1.00 0.00 C +ATOM 5437 H THR H 153 10.048 33.924 27.355 1.00 0.00 H +ATOM 5438 HA THR H 153 8.018 32.273 28.007 1.00 0.00 H +ATOM 5439 HB THR H 153 6.624 34.191 28.390 1.00 0.00 H +ATOM 5440 HG1 THR H 153 8.207 35.975 28.784 1.00 0.00 H +ATOM 5441 HG21 THR H 153 7.345 34.713 30.500 1.00 0.00 H +ATOM 5442 HG22 THR H 153 7.418 33.150 30.255 1.00 0.00 H +ATOM 5443 HG23 THR H 153 8.739 34.022 30.202 1.00 0.00 H +ATOM 5444 N TRP H 154 6.542 33.061 25.952 1.00 0.00 N +ATOM 5445 CA TRP H 154 5.903 33.256 24.663 1.00 0.00 C +ATOM 5446 C TRP H 154 4.643 34.072 24.916 1.00 0.00 C +ATOM 5447 O TRP H 154 3.832 33.758 25.795 1.00 0.00 O +ATOM 5448 CB TRP H 154 5.545 31.906 24.036 1.00 0.00 C +ATOM 5449 CG TRP H 154 6.743 31.179 23.434 1.00 0.00 C +ATOM 5450 CD1 TRP H 154 7.396 30.192 24.117 1.00 0.00 C +ATOM 5451 CD2 TRP H 154 7.269 31.387 22.182 1.00 0.00 C +ATOM 5452 NE1 TRP H 154 8.327 29.762 23.310 1.00 0.00 N +ATOM 5453 CE2 TRP H 154 8.300 30.432 22.144 1.00 0.00 C +ATOM 5454 CE3 TRP H 154 7.025 32.219 21.079 1.00 0.00 C +ATOM 5455 CZ2 TRP H 154 9.100 30.302 21.001 1.00 0.00 C +ATOM 5456 CZ3 TRP H 154 7.824 32.087 19.937 1.00 0.00 C +ATOM 5457 CH2 TRP H 154 8.846 31.134 19.902 1.00 0.00 C +ATOM 5458 H TRP H 154 6.014 32.734 26.547 1.00 0.00 H +ATOM 5459 HA TRP H 154 6.496 33.714 24.048 1.00 0.00 H +ATOM 5460 HB2 TRP H 154 5.139 31.341 24.712 1.00 0.00 H +ATOM 5461 HB3 TRP H 154 4.879 32.045 23.345 1.00 0.00 H +ATOM 5462 HD1 TRP H 154 7.215 29.890 24.978 1.00 0.00 H +ATOM 5463 HE1 TRP H 154 8.884 29.134 23.499 1.00 0.00 H +ATOM 5464 HE3 TRP H 154 6.342 32.850 21.106 1.00 0.00 H +ATOM 5465 HZ2 TRP H 154 9.787 29.675 20.972 1.00 0.00 H +ATOM 5466 HZ3 TRP H 154 7.675 32.634 19.200 1.00 0.00 H +ATOM 5467 HH2 TRP H 154 9.367 31.051 19.136 1.00 0.00 H +ATOM 5468 N ASN H 155 4.533 35.167 24.156 1.00 0.00 N +ATOM 5469 CA ASN H 155 3.448 36.124 24.258 1.00 0.00 C +ATOM 5470 C ASN H 155 3.176 36.619 25.668 1.00 0.00 C +ATOM 5471 O ASN H 155 2.034 36.741 26.107 1.00 0.00 O +ATOM 5472 CB ASN H 155 2.182 35.500 23.652 1.00 0.00 C +ATOM 5473 CG ASN H 155 2.153 35.574 22.131 1.00 0.00 C +ATOM 5474 OD1 ASN H 155 3.093 36.044 21.499 1.00 0.00 O +ATOM 5475 ND2 ASN H 155 1.073 35.134 21.490 1.00 0.00 N +ATOM 5476 H ASN H 155 5.109 35.372 23.551 1.00 0.00 H +ATOM 5477 HA ASN H 155 3.720 36.913 23.764 1.00 0.00 H +ATOM 5478 HB2 ASN H 155 2.121 34.572 23.927 1.00 0.00 H +ATOM 5479 HB3 ASN H 155 1.402 35.953 24.008 1.00 0.00 H +ATOM 5480 HD21 ASN H 155 1.034 35.179 20.632 1.00 0.00 H +ATOM 5481 HD22 ASN H 155 0.414 34.804 21.934 1.00 0.00 H +ATOM 5482 N SER H 156 4.283 36.871 26.381 1.00 0.00 N +ATOM 5483 CA SER H 156 4.285 37.359 27.761 1.00 0.00 C +ATOM 5484 C SER H 156 3.587 36.434 28.772 1.00 0.00 C +ATOM 5485 O SER H 156 2.911 36.867 29.713 1.00 0.00 O +ATOM 5486 CB SER H 156 3.650 38.764 27.779 1.00 0.00 C +ATOM 5487 OG SER H 156 4.343 39.674 26.942 1.00 0.00 O +ATOM 5488 H SER H 156 5.074 36.758 26.062 1.00 0.00 H +ATOM 5489 HA SER H 156 5.210 37.384 28.053 1.00 0.00 H +ATOM 5490 HB2 SER H 156 2.725 38.703 27.493 1.00 0.00 H +ATOM 5491 HB3 SER H 156 3.644 39.103 28.688 1.00 0.00 H +ATOM 5492 HG SER H 156 3.933 39.752 26.213 1.00 0.00 H +ATOM 5493 N GLY H 157 3.759 35.122 28.586 1.00 0.00 N +ATOM 5494 CA GLY H 157 3.138 34.148 29.463 1.00 0.00 C +ATOM 5495 C GLY H 157 1.747 33.729 29.020 1.00 0.00 C +ATOM 5496 O GLY H 157 1.116 32.954 29.737 1.00 0.00 O +ATOM 5497 H GLY H 157 4.234 34.783 27.954 1.00 0.00 H +ATOM 5498 HA2 GLY H 157 3.704 33.362 29.512 1.00 0.00 H +ATOM 5499 HA3 GLY H 157 3.086 34.517 30.359 1.00 0.00 H +ATOM 5500 N SER H 158 1.217 34.207 27.882 1.00 0.00 N +ATOM 5501 CA SER H 158 -0.089 33.748 27.417 1.00 0.00 C +ATOM 5502 C SER H 158 -0.092 32.433 26.668 1.00 0.00 C +ATOM 5503 O SER H 158 -1.123 31.763 26.636 1.00 0.00 O +ATOM 5504 CB SER H 158 -0.737 34.764 26.527 1.00 0.00 C +ATOM 5505 OG SER H 158 -1.189 35.753 27.421 1.00 0.00 O +ATOM 5506 H SER H 158 1.597 34.789 27.376 1.00 0.00 H +ATOM 5507 HA SER H 158 -0.581 33.616 28.242 1.00 0.00 H +ATOM 5508 HB2 SER H 158 -0.108 35.126 25.883 1.00 0.00 H +ATOM 5509 HB3 SER H 158 -1.470 34.379 26.022 1.00 0.00 H +ATOM 5510 HG SER H 158 -1.568 36.367 26.991 1.00 0.00 H +ATOM 5511 N LEU H 159 1.027 32.038 26.052 1.00 0.00 N +ATOM 5512 CA LEU H 159 1.113 30.729 25.428 1.00 0.00 C +ATOM 5513 C LEU H 159 1.995 29.919 26.348 1.00 0.00 C +ATOM 5514 O LEU H 159 2.984 30.440 26.855 1.00 0.00 O +ATOM 5515 CB LEU H 159 1.712 30.856 24.028 1.00 0.00 C +ATOM 5516 CG LEU H 159 0.802 31.585 23.044 1.00 0.00 C +ATOM 5517 CD1 LEU H 159 1.557 31.830 21.758 1.00 0.00 C +ATOM 5518 CD2 LEU H 159 -0.464 30.762 22.797 1.00 0.00 C +ATOM 5519 H LEU H 159 1.740 32.515 25.988 1.00 0.00 H +ATOM 5520 HA LEU H 159 0.248 30.306 25.312 1.00 0.00 H +ATOM 5521 HB2 LEU H 159 2.558 31.328 24.087 1.00 0.00 H +ATOM 5522 HB3 LEU H 159 1.905 29.970 23.684 1.00 0.00 H +ATOM 5523 HG LEU H 159 0.533 32.441 23.412 1.00 0.00 H +ATOM 5524 HD11 LEU H 159 0.983 32.293 21.129 1.00 0.00 H +ATOM 5525 HD12 LEU H 159 2.340 32.373 21.941 1.00 0.00 H +ATOM 5526 HD13 LEU H 159 1.834 30.981 21.378 1.00 0.00 H +ATOM 5527 HD21 LEU H 159 -1.038 31.231 22.171 1.00 0.00 H +ATOM 5528 HD22 LEU H 159 -0.222 29.898 22.428 1.00 0.00 H +ATOM 5529 HD23 LEU H 159 -0.936 30.635 23.635 1.00 0.00 H +ATOM 5530 N SER H 160 1.686 28.641 26.573 1.00 0.00 N +ATOM 5531 CA SER H 160 2.372 27.890 27.609 1.00 0.00 C +ATOM 5532 C SER H 160 2.390 26.390 27.428 1.00 0.00 C +ATOM 5533 O SER H 160 3.441 25.753 27.491 1.00 0.00 O +ATOM 5534 CB SER H 160 1.724 28.231 28.954 1.00 0.00 C +ATOM 5535 OG SER H 160 2.244 27.468 30.027 1.00 0.00 O +ATOM 5536 H SER H 160 1.089 28.200 26.139 1.00 0.00 H +ATOM 5537 HA SER H 160 3.303 28.156 27.562 1.00 0.00 H +ATOM 5538 HB2 SER H 160 1.855 29.174 29.141 1.00 0.00 H +ATOM 5539 HB3 SER H 160 0.767 28.084 28.893 1.00 0.00 H +ATOM 5540 HG SER H 160 1.612 27.111 30.450 1.00 0.00 H +ATOM 5541 N SER H 161 1.199 25.835 27.237 1.00 0.00 N +ATOM 5542 CA SER H 161 1.018 24.396 27.132 1.00 0.00 C +ATOM 5543 C SER H 161 1.597 23.751 25.875 1.00 0.00 C +ATOM 5544 O SER H 161 1.945 22.565 25.879 1.00 0.00 O +ATOM 5545 CB SER H 161 -0.484 24.098 27.253 1.00 0.00 C +ATOM 5546 OG SER H 161 -1.275 24.740 26.255 1.00 0.00 O +ATOM 5547 H SER H 161 0.470 26.286 27.164 1.00 0.00 H +ATOM 5548 HA SER H 161 1.527 23.995 27.854 1.00 0.00 H +ATOM 5549 HB2 SER H 161 -0.622 23.139 27.197 1.00 0.00 H +ATOM 5550 HB3 SER H 161 -0.792 24.378 28.129 1.00 0.00 H +ATOM 5551 HG SER H 161 -2.083 24.542 26.368 1.00 0.00 H +ATOM 5552 N GLY H 162 1.705 24.531 24.792 1.00 0.00 N +ATOM 5553 CA GLY H 162 2.349 24.061 23.576 1.00 0.00 C +ATOM 5554 C GLY H 162 3.830 24.431 23.554 1.00 0.00 C +ATOM 5555 O GLY H 162 4.499 24.270 22.532 1.00 0.00 O +ATOM 5556 H GLY H 162 1.408 25.337 24.749 1.00 0.00 H +ATOM 5557 HA2 GLY H 162 2.253 23.098 23.508 1.00 0.00 H +ATOM 5558 HA3 GLY H 162 1.906 24.445 22.803 1.00 0.00 H +ATOM 5559 N VAL H 163 4.364 24.924 24.682 1.00 0.00 N +ATOM 5560 CA VAL H 163 5.751 25.346 24.782 1.00 0.00 C +ATOM 5561 C VAL H 163 6.610 24.236 25.354 1.00 0.00 C +ATOM 5562 O VAL H 163 6.211 23.480 26.241 1.00 0.00 O +ATOM 5563 CB VAL H 163 5.863 26.614 25.673 1.00 0.00 C +ATOM 5564 CG1 VAL H 163 7.291 27.116 25.775 1.00 0.00 C +ATOM 5565 CG2 VAL H 163 5.047 27.725 25.048 1.00 0.00 C +ATOM 5566 H VAL H 163 3.919 25.020 25.412 1.00 0.00 H +ATOM 5567 HA VAL H 163 6.070 25.555 23.890 1.00 0.00 H +ATOM 5568 HB VAL H 163 5.545 26.374 26.558 1.00 0.00 H +ATOM 5569 HG11 VAL H 163 7.317 27.906 26.338 1.00 0.00 H +ATOM 5570 HG12 VAL H 163 7.850 26.425 26.162 1.00 0.00 H +ATOM 5571 HG13 VAL H 163 7.620 27.339 24.890 1.00 0.00 H +ATOM 5572 HG21 VAL H 163 5.111 28.522 25.597 1.00 0.00 H +ATOM 5573 HG22 VAL H 163 5.388 27.917 24.160 1.00 0.00 H +ATOM 5574 HG23 VAL H 163 4.119 27.449 24.985 1.00 0.00 H +ATOM 5575 N HIS H 164 7.804 24.142 24.782 1.00 0.00 N +ATOM 5576 CA HIS H 164 8.814 23.200 25.213 1.00 0.00 C +ATOM 5577 C HIS H 164 10.111 23.991 25.121 1.00 0.00 C +ATOM 5578 O HIS H 164 10.559 24.310 24.020 1.00 0.00 O +ATOM 5579 CB HIS H 164 8.873 21.967 24.284 1.00 0.00 C +ATOM 5580 CG HIS H 164 7.614 21.101 24.290 1.00 0.00 C +ATOM 5581 ND1 HIS H 164 6.718 21.013 23.320 1.00 0.00 N +ATOM 5582 CD2 HIS H 164 7.194 20.277 25.319 1.00 0.00 C +ATOM 5583 CE1 HIS H 164 5.785 20.185 23.718 1.00 0.00 C +ATOM 5584 NE2 HIS H 164 6.073 19.741 24.918 1.00 0.00 N +ATOM 5585 H HIS H 164 8.050 24.635 24.121 1.00 0.00 H +ATOM 5586 HA HIS H 164 8.636 22.855 26.102 1.00 0.00 H +ATOM 5587 HB2 HIS H 164 9.039 22.268 23.377 1.00 0.00 H +ATOM 5588 HB3 HIS H 164 9.629 21.418 24.543 1.00 0.00 H +ATOM 5589 HD1 HIS H 164 6.744 21.425 22.565 1.00 0.00 H +ATOM 5590 HD2 HIS H 164 7.623 20.134 26.132 1.00 0.00 H +ATOM 5591 HE1 HIS H 164 5.033 19.948 23.225 1.00 0.00 H +ATOM 5592 HE2 HIS H 164 5.598 19.184 25.370 1.00 0.00 H +ATOM 5593 N THR H 165 10.671 24.402 26.272 1.00 0.00 N +ATOM 5594 CA THR H 165 11.952 25.100 26.319 1.00 0.00 C +ATOM 5595 C THR H 165 13.010 24.089 26.723 1.00 0.00 C +ATOM 5596 O THR H 165 12.848 23.280 27.638 1.00 0.00 O +ATOM 5597 CB THR H 165 11.914 26.266 27.325 1.00 0.00 C +ATOM 5598 OG1 THR H 165 10.966 27.169 26.779 1.00 0.00 O +ATOM 5599 CG2 THR H 165 13.234 27.018 27.518 1.00 0.00 C +ATOM 5600 H THR H 165 10.312 24.280 27.044 1.00 0.00 H +ATOM 5601 HA THR H 165 12.153 25.480 25.449 1.00 0.00 H +ATOM 5602 HB THR H 165 11.704 25.909 28.202 1.00 0.00 H +ATOM 5603 HG1 THR H 165 11.166 27.954 27.001 1.00 0.00 H +ATOM 5604 HG21 THR H 165 13.110 27.729 28.166 1.00 0.00 H +ATOM 5605 HG22 THR H 165 13.913 26.404 27.839 1.00 0.00 H +ATOM 5606 HG23 THR H 165 13.517 27.398 26.672 1.00 0.00 H +ATOM 5607 N PHE H 166 14.119 24.174 25.991 1.00 0.00 N +ATOM 5608 CA PHE H 166 15.206 23.212 26.093 1.00 0.00 C +ATOM 5609 C PHE H 166 16.375 23.625 26.966 1.00 0.00 C +ATOM 5610 O PHE H 166 16.883 24.742 26.837 1.00 0.00 O +ATOM 5611 CB PHE H 166 15.696 22.884 24.672 1.00 0.00 C +ATOM 5612 CG PHE H 166 14.552 22.189 23.956 1.00 0.00 C +ATOM 5613 CD1 PHE H 166 14.372 20.818 24.126 1.00 0.00 C +ATOM 5614 CD2 PHE H 166 13.641 22.929 23.201 1.00 0.00 C +ATOM 5615 CE1 PHE H 166 13.274 20.199 23.548 1.00 0.00 C +ATOM 5616 CE2 PHE H 166 12.547 22.295 22.629 1.00 0.00 C +ATOM 5617 CZ PHE H 166 12.362 20.934 22.802 1.00 0.00 C +ATOM 5618 H PHE H 166 14.260 24.799 25.417 1.00 0.00 H +ATOM 5619 HA PHE H 166 14.837 22.436 26.543 1.00 0.00 H +ATOM 5620 HB2 PHE H 166 15.953 23.693 24.203 1.00 0.00 H +ATOM 5621 HB3 PHE H 166 16.479 22.312 24.703 1.00 0.00 H +ATOM 5622 HD1 PHE H 166 14.983 20.323 24.623 1.00 0.00 H +ATOM 5623 HD2 PHE H 166 13.766 23.843 23.082 1.00 0.00 H +ATOM 5624 HE1 PHE H 166 13.147 19.285 23.661 1.00 0.00 H +ATOM 5625 HE2 PHE H 166 11.936 22.786 22.128 1.00 0.00 H +ATOM 5626 HZ PHE H 166 11.627 20.512 22.419 1.00 0.00 H +ATOM 5627 N PRO H 167 16.803 22.732 27.878 1.00 0.00 N +ATOM 5628 CA PRO H 167 18.005 22.871 28.687 1.00 0.00 C +ATOM 5629 C PRO H 167 19.218 23.293 27.888 1.00 0.00 C +ATOM 5630 O PRO H 167 19.560 22.656 26.893 1.00 0.00 O +ATOM 5631 CB PRO H 167 18.161 21.519 29.332 1.00 0.00 C +ATOM 5632 CG PRO H 167 16.725 21.140 29.583 1.00 0.00 C +ATOM 5633 CD PRO H 167 16.086 21.514 28.257 1.00 0.00 C +ATOM 5634 HA PRO H 167 17.926 23.583 29.341 1.00 0.00 H +ATOM 5635 HB2 PRO H 167 18.609 20.886 28.750 1.00 0.00 H +ATOM 5636 HB3 PRO H 167 18.676 21.563 30.153 1.00 0.00 H +ATOM 5637 HG2 PRO H 167 16.625 20.196 29.785 1.00 0.00 H +ATOM 5638 HG3 PRO H 167 16.341 21.631 30.326 1.00 0.00 H +ATOM 5639 HD2 PRO H 167 16.195 20.813 27.596 1.00 0.00 H +ATOM 5640 HD3 PRO H 167 15.133 21.672 28.349 1.00 0.00 H +ATOM 5641 N ALA H 168 19.838 24.405 28.298 1.00 0.00 N +ATOM 5642 CA ALA H 168 21.024 24.884 27.617 1.00 0.00 C +ATOM 5643 C ALA H 168 22.158 23.873 27.633 1.00 0.00 C +ATOM 5644 O ALA H 168 22.301 23.047 28.542 1.00 0.00 O +ATOM 5645 CB ALA H 168 21.533 26.148 28.260 1.00 0.00 C +ATOM 5646 H ALA H 168 19.584 24.887 28.964 1.00 0.00 H +ATOM 5647 HA ALA H 168 20.755 25.043 26.699 1.00 0.00 H +ATOM 5648 HB1 ALA H 168 22.326 26.453 27.792 1.00 0.00 H +ATOM 5649 HB2 ALA H 168 20.848 26.833 28.215 1.00 0.00 H +ATOM 5650 HB3 ALA H 168 21.754 25.973 29.188 1.00 0.00 H +ATOM 5651 N VAL H 169 22.908 23.914 26.532 1.00 0.00 N +ATOM 5652 CA VAL H 169 24.061 23.053 26.351 1.00 0.00 C +ATOM 5653 C VAL H 169 25.225 23.983 26.049 1.00 0.00 C +ATOM 5654 O VAL H 169 25.160 24.878 25.202 1.00 0.00 O +ATOM 5655 CB VAL H 169 23.824 22.045 25.182 1.00 0.00 C +ATOM 5656 CG1 VAL H 169 25.095 21.276 24.847 1.00 0.00 C +ATOM 5657 CG2 VAL H 169 22.806 20.994 25.615 1.00 0.00 C +ATOM 5658 H VAL H 169 22.758 24.444 25.872 1.00 0.00 H +ATOM 5659 HA VAL H 169 24.235 22.516 27.140 1.00 0.00 H +ATOM 5660 HB VAL H 169 23.524 22.561 24.418 1.00 0.00 H +ATOM 5661 HG11 VAL H 169 24.918 20.659 24.120 1.00 0.00 H +ATOM 5662 HG12 VAL H 169 25.790 21.899 24.581 1.00 0.00 H +ATOM 5663 HG13 VAL H 169 25.388 20.780 25.627 1.00 0.00 H +ATOM 5664 HG21 VAL H 169 22.659 20.368 24.889 1.00 0.00 H +ATOM 5665 HG22 VAL H 169 23.143 20.517 26.390 1.00 0.00 H +ATOM 5666 HG23 VAL H 169 21.969 21.428 25.842 1.00 0.00 H +ATOM 5667 N LEU H 170 26.278 23.758 26.840 1.00 0.00 N +ATOM 5668 CA LEU H 170 27.518 24.499 26.725 1.00 0.00 C +ATOM 5669 C LEU H 170 28.415 23.875 25.666 1.00 0.00 C +ATOM 5670 O LEU H 170 28.803 22.710 25.761 1.00 0.00 O +ATOM 5671 CB LEU H 170 28.210 24.488 28.078 1.00 0.00 C +ATOM 5672 CG LEU H 170 29.520 25.231 28.339 1.00 0.00 C +ATOM 5673 CD1 LEU H 170 29.359 26.731 28.299 1.00 0.00 C +ATOM 5674 CD2 LEU H 170 29.974 24.863 29.738 1.00 0.00 C +ATOM 5675 H LEU H 170 26.284 23.164 27.462 1.00 0.00 H +ATOM 5676 HA LEU H 170 27.332 25.412 26.456 1.00 0.00 H +ATOM 5677 HB2 LEU H 170 27.567 24.826 28.721 1.00 0.00 H +ATOM 5678 HB3 LEU H 170 28.370 23.557 28.300 1.00 0.00 H +ATOM 5679 HG LEU H 170 30.153 24.979 27.648 1.00 0.00 H +ATOM 5680 HD11 LEU H 170 30.215 27.153 28.470 1.00 0.00 H +ATOM 5681 HD12 LEU H 170 29.036 26.999 27.425 1.00 0.00 H +ATOM 5682 HD13 LEU H 170 28.722 27.006 28.977 1.00 0.00 H +ATOM 5683 HD21 LEU H 170 30.807 25.319 29.939 1.00 0.00 H +ATOM 5684 HD22 LEU H 170 29.297 25.131 30.379 1.00 0.00 H +ATOM 5685 HD23 LEU H 170 30.109 23.904 29.793 1.00 0.00 H +ATOM 5686 N GLN H 171 28.692 24.628 24.606 1.00 0.00 N +ATOM 5687 CA GLN H 171 29.644 24.204 23.592 1.00 0.00 C +ATOM 5688 C GLN H 171 30.520 25.402 23.321 1.00 0.00 C +ATOM 5689 O GLN H 171 30.030 26.506 23.098 1.00 0.00 O +ATOM 5690 CB GLN H 171 28.947 23.784 22.298 1.00 0.00 C +ATOM 5691 CG GLN H 171 28.578 22.297 22.265 1.00 0.00 C +ATOM 5692 CD GLN H 171 27.510 21.926 21.236 1.00 0.00 C +ATOM 5693 OE1 GLN H 171 27.107 22.720 20.383 1.00 0.00 O +ATOM 5694 NE2 GLN H 171 26.995 20.700 21.306 1.00 0.00 N +ATOM 5695 H GLN H 171 28.334 25.396 24.457 1.00 0.00 H +ATOM 5696 HA GLN H 171 30.147 23.435 23.904 1.00 0.00 H +ATOM 5697 HB2 GLN H 171 28.142 24.313 22.185 1.00 0.00 H +ATOM 5698 HB3 GLN H 171 29.526 23.984 21.546 1.00 0.00 H +ATOM 5699 HG2 GLN H 171 29.379 21.782 22.082 1.00 0.00 H +ATOM 5700 HG3 GLN H 171 28.267 22.034 23.145 1.00 0.00 H +ATOM 5701 HE21 GLN H 171 27.278 20.148 21.902 1.00 0.00 H +ATOM 5702 HE22 GLN H 171 26.380 20.460 20.755 1.00 0.00 H +ATOM 5703 N SER H 172 31.829 25.141 23.403 1.00 0.00 N +ATOM 5704 CA SER H 172 32.889 26.121 23.203 1.00 0.00 C +ATOM 5705 C SER H 172 32.713 27.456 23.921 1.00 0.00 C +ATOM 5706 O SER H 172 32.679 28.570 23.383 1.00 0.00 O +ATOM 5707 CB SER H 172 33.059 26.309 21.698 1.00 0.00 C +ATOM 5708 OG SER H 172 33.599 25.106 21.155 1.00 0.00 O +ATOM 5709 H SER H 172 32.130 24.356 23.584 1.00 0.00 H +ATOM 5710 HA SER H 172 33.690 25.764 23.618 1.00 0.00 H +ATOM 5711 HB2 SER H 172 32.206 26.513 21.284 1.00 0.00 H +ATOM 5712 HB3 SER H 172 33.649 27.057 21.515 1.00 0.00 H +ATOM 5713 HG SER H 172 33.698 25.192 20.325 1.00 0.00 H +ATOM 5714 N ASP H 173 32.586 27.208 25.233 1.00 0.00 N +ATOM 5715 CA ASP H 173 32.466 28.210 26.292 1.00 0.00 C +ATOM 5716 C ASP H 173 31.253 29.132 26.295 1.00 0.00 C +ATOM 5717 O ASP H 173 31.204 30.132 27.017 1.00 0.00 O +ATOM 5718 CB ASP H 173 33.744 29.056 26.305 1.00 0.00 C +ATOM 5719 CG ASP H 173 34.992 28.194 26.368 1.00 0.00 C +ATOM 5720 OD1 ASP H 173 35.217 27.547 27.394 1.00 0.00 O +ATOM 5721 OD2 ASP H 173 35.709 28.155 25.369 1.00 0.00 O +ATOM 5722 H ASP H 173 32.567 26.405 25.540 1.00 0.00 H +ATOM 5723 HA ASP H 173 32.332 27.680 27.093 1.00 0.00 H +ATOM 5724 HB2 ASP H 173 33.773 29.609 25.509 1.00 0.00 H +ATOM 5725 HB3 ASP H 173 33.727 29.656 27.067 1.00 0.00 H +ATOM 5726 N LEU H 174 30.249 28.768 25.492 1.00 0.00 N +ATOM 5727 CA LEU H 174 29.000 29.506 25.386 1.00 0.00 C +ATOM 5728 C LEU H 174 27.808 28.555 25.436 1.00 0.00 C +ATOM 5729 O LEU H 174 27.881 27.358 25.139 1.00 0.00 O +ATOM 5730 CB LEU H 174 28.971 30.293 24.083 1.00 0.00 C +ATOM 5731 CG LEU H 174 29.924 31.479 23.950 1.00 0.00 C +ATOM 5732 CD1 LEU H 174 29.859 32.033 22.547 1.00 0.00 C +ATOM 5733 CD2 LEU H 174 29.551 32.553 24.953 1.00 0.00 C +ATOM 5734 H LEU H 174 30.281 28.072 24.987 1.00 0.00 H +ATOM 5735 HA LEU H 174 28.942 30.119 26.135 1.00 0.00 H +ATOM 5736 HB2 LEU H 174 29.158 29.677 23.358 1.00 0.00 H +ATOM 5737 HB3 LEU H 174 28.067 30.620 23.952 1.00 0.00 H +ATOM 5738 HG LEU H 174 30.830 31.183 24.129 1.00 0.00 H +ATOM 5739 HD11 LEU H 174 30.466 32.786 22.468 1.00 0.00 H +ATOM 5740 HD12 LEU H 174 30.115 31.344 21.914 1.00 0.00 H +ATOM 5741 HD13 LEU H 174 28.954 32.326 22.356 1.00 0.00 H +ATOM 5742 HD21 LEU H 174 30.159 33.304 24.865 1.00 0.00 H +ATOM 5743 HD22 LEU H 174 28.643 32.851 24.786 1.00 0.00 H +ATOM 5744 HD23 LEU H 174 29.612 32.192 25.851 1.00 0.00 H +ATOM 5745 N TYR H 175 26.687 29.108 25.877 1.00 0.00 N +ATOM 5746 CA TYR H 175 25.462 28.351 26.016 1.00 0.00 C +ATOM 5747 C TYR H 175 24.476 28.646 24.900 1.00 0.00 C +ATOM 5748 O TYR H 175 24.370 29.767 24.397 1.00 0.00 O +ATOM 5749 CB TYR H 175 24.781 28.680 27.323 1.00 0.00 C +ATOM 5750 CG TYR H 175 25.407 28.141 28.583 1.00 0.00 C +ATOM 5751 CD1 TYR H 175 25.276 26.787 28.875 1.00 0.00 C +ATOM 5752 CD2 TYR H 175 26.093 28.996 29.448 1.00 0.00 C +ATOM 5753 CE1 TYR H 175 25.837 26.271 30.044 1.00 0.00 C +ATOM 5754 CE2 TYR H 175 26.656 28.483 30.621 1.00 0.00 C +ATOM 5755 CZ TYR H 175 26.525 27.123 30.908 1.00 0.00 C +ATOM 5756 OH TYR H 175 27.092 26.599 32.050 1.00 0.00 O +ATOM 5757 H TYR H 175 26.619 29.935 26.104 1.00 0.00 H +ATOM 5758 HA TYR H 175 25.716 27.415 25.982 1.00 0.00 H +ATOM 5759 HB2 TYR H 175 24.732 29.646 27.401 1.00 0.00 H +ATOM 5760 HB3 TYR H 175 23.869 28.353 27.277 1.00 0.00 H +ATOM 5761 HD1 TYR H 175 24.816 26.227 28.292 1.00 0.00 H +ATOM 5762 HD2 TYR H 175 26.175 29.900 29.246 1.00 0.00 H +ATOM 5763 HE1 TYR H 175 25.753 25.367 30.245 1.00 0.00 H +ATOM 5764 HE2 TYR H 175 27.114 29.043 31.205 1.00 0.00 H +ATOM 5765 HH TYR H 175 27.141 27.197 32.638 1.00 0.00 H +ATOM 5766 N THR H 176 23.722 27.604 24.546 1.00 0.00 N +ATOM 5767 CA THR H 176 22.669 27.725 23.562 1.00 0.00 C +ATOM 5768 C THR H 176 21.509 26.859 24.011 1.00 0.00 C +ATOM 5769 O THR H 176 21.657 25.695 24.379 1.00 0.00 O +ATOM 5770 CB THR H 176 23.174 27.273 22.162 1.00 0.00 C +ATOM 5771 OG1 THR H 176 24.200 28.187 21.789 1.00 0.00 O +ATOM 5772 CG2 THR H 176 22.094 27.283 21.087 1.00 0.00 C +ATOM 5773 H THR H 176 23.813 26.814 24.873 1.00 0.00 H +ATOM 5774 HA THR H 176 22.388 28.650 23.487 1.00 0.00 H +ATOM 5775 HB THR H 176 23.480 26.355 22.228 1.00 0.00 H +ATOM 5776 HG1 THR H 176 24.880 28.055 22.265 1.00 0.00 H +ATOM 5777 HG21 THR H 176 22.474 26.992 20.243 1.00 0.00 H +ATOM 5778 HG22 THR H 176 21.377 26.682 21.343 1.00 0.00 H +ATOM 5779 HG23 THR H 176 21.742 28.182 20.990 1.00 0.00 H +ATOM 5780 N LEU H 177 20.345 27.495 24.042 1.00 0.00 N +ATOM 5781 CA LEU H 177 19.106 26.785 24.294 1.00 0.00 C +ATOM 5782 C LEU H 177 18.091 27.206 23.235 1.00 0.00 C +ATOM 5783 O LEU H 177 18.218 28.253 22.599 1.00 0.00 O +ATOM 5784 CB LEU H 177 18.562 27.106 25.699 1.00 0.00 C +ATOM 5785 CG LEU H 177 17.922 28.403 26.208 1.00 0.00 C +ATOM 5786 CD1 LEU H 177 16.466 28.553 25.801 1.00 0.00 C +ATOM 5787 CD2 LEU H 177 17.875 28.317 27.716 1.00 0.00 C +ATOM 5788 H LEU H 177 20.254 28.341 23.919 1.00 0.00 H +ATOM 5789 HA LEU H 177 19.267 25.829 24.250 1.00 0.00 H +ATOM 5790 HB2 LEU H 177 17.902 26.417 25.874 1.00 0.00 H +ATOM 5791 HB3 LEU H 177 19.308 26.944 26.298 1.00 0.00 H +ATOM 5792 HG LEU H 177 18.443 29.136 25.845 1.00 0.00 H +ATOM 5793 HD11 LEU H 177 16.117 29.388 26.150 1.00 0.00 H +ATOM 5794 HD12 LEU H 177 16.399 28.554 24.833 1.00 0.00 H +ATOM 5795 HD13 LEU H 177 15.952 27.813 26.160 1.00 0.00 H +ATOM 5796 HD21 LEU H 177 17.474 29.125 28.074 1.00 0.00 H +ATOM 5797 HD22 LEU H 177 17.345 27.549 27.980 1.00 0.00 H +ATOM 5798 HD23 LEU H 177 18.776 28.222 28.063 1.00 0.00 H +ATOM 5799 N SER H 178 17.071 26.392 23.012 1.00 0.00 N +ATOM 5800 CA SER H 178 16.018 26.785 22.097 1.00 0.00 C +ATOM 5801 C SER H 178 14.686 26.595 22.796 1.00 0.00 C +ATOM 5802 O SER H 178 14.609 25.934 23.830 1.00 0.00 O +ATOM 5803 CB SER H 178 16.083 25.931 20.833 1.00 0.00 C +ATOM 5804 OG SER H 178 16.161 24.541 21.150 1.00 0.00 O +ATOM 5805 H SER H 178 16.971 25.619 23.375 1.00 0.00 H +ATOM 5806 HA SER H 178 16.124 27.714 21.840 1.00 0.00 H +ATOM 5807 HB2 SER H 178 15.298 26.097 20.287 1.00 0.00 H +ATOM 5808 HB3 SER H 178 16.855 26.188 20.305 1.00 0.00 H +ATOM 5809 HG SER H 178 15.444 24.295 21.511 1.00 0.00 H +ATOM 5810 N SER H 179 13.640 27.206 22.244 1.00 0.00 N +ATOM 5811 CA SER H 179 12.294 27.038 22.754 1.00 0.00 C +ATOM 5812 C SER H 179 11.311 26.963 21.595 1.00 0.00 C +ATOM 5813 O SER H 179 11.374 27.770 20.671 1.00 0.00 O +ATOM 5814 CB SER H 179 11.920 28.208 23.646 1.00 0.00 C +ATOM 5815 OG SER H 179 10.588 28.068 24.125 1.00 0.00 O +ATOM 5816 H SER H 179 13.697 27.729 21.563 1.00 0.00 H +ATOM 5817 HA SER H 179 12.258 26.217 23.270 1.00 0.00 H +ATOM 5818 HB2 SER H 179 12.534 28.259 24.395 1.00 0.00 H +ATOM 5819 HB3 SER H 179 12.005 29.038 23.152 1.00 0.00 H +ATOM 5820 HG SER H 179 10.480 28.555 24.801 1.00 0.00 H +ATOM 5821 N SER H 180 10.400 25.984 21.629 1.00 0.00 N +ATOM 5822 CA SER H 180 9.359 25.852 20.621 1.00 0.00 C +ATOM 5823 C SER H 180 7.963 26.052 21.192 1.00 0.00 C +ATOM 5824 O SER H 180 7.693 25.622 22.313 1.00 0.00 O +ATOM 5825 CB SER H 180 9.384 24.471 19.974 1.00 0.00 C +ATOM 5826 OG SER H 180 9.016 23.379 20.805 1.00 0.00 O +ATOM 5827 H SER H 180 10.374 25.380 22.241 1.00 0.00 H +ATOM 5828 HA SER H 180 9.547 26.545 19.968 1.00 0.00 H +ATOM 5829 HB2 SER H 180 8.790 24.483 19.207 1.00 0.00 H +ATOM 5830 HB3 SER H 180 10.279 24.309 19.637 1.00 0.00 H +ATOM 5831 HG SER H 180 9.410 22.684 20.546 1.00 0.00 H +ATOM 5832 N VAL H 181 7.069 26.717 20.441 1.00 0.00 N +ATOM 5833 CA VAL H 181 5.663 26.800 20.812 1.00 0.00 C +ATOM 5834 C VAL H 181 4.848 26.211 19.665 1.00 0.00 C +ATOM 5835 O VAL H 181 5.184 26.393 18.502 1.00 0.00 O +ATOM 5836 CB VAL H 181 5.261 28.287 21.105 1.00 0.00 C +ATOM 5837 CG1 VAL H 181 5.260 29.152 19.864 1.00 0.00 C +ATOM 5838 CG2 VAL H 181 3.862 28.289 21.711 1.00 0.00 C +ATOM 5839 H VAL H 181 7.267 27.126 19.711 1.00 0.00 H +ATOM 5840 HA VAL H 181 5.490 26.299 21.625 1.00 0.00 H +ATOM 5841 HB VAL H 181 5.919 28.660 21.712 1.00 0.00 H +ATOM 5842 HG11 VAL H 181 5.006 30.058 20.101 1.00 0.00 H +ATOM 5843 HG12 VAL H 181 6.148 29.158 19.473 1.00 0.00 H +ATOM 5844 HG13 VAL H 181 4.626 28.796 19.222 1.00 0.00 H +ATOM 5845 HG21 VAL H 181 3.593 29.201 21.901 1.00 0.00 H +ATOM 5846 HG22 VAL H 181 3.237 27.891 21.085 1.00 0.00 H +ATOM 5847 HG23 VAL H 181 3.865 27.776 22.534 1.00 0.00 H +ATOM 5848 N THR H 182 3.779 25.473 19.956 1.00 0.00 N +ATOM 5849 CA THR H 182 2.927 24.876 18.930 1.00 0.00 C +ATOM 5850 C THR H 182 1.520 25.459 19.080 1.00 0.00 C +ATOM 5851 O THR H 182 0.811 25.134 20.038 1.00 0.00 O +ATOM 5852 CB THR H 182 2.849 23.329 19.074 1.00 0.00 C +ATOM 5853 OG1 THR H 182 4.167 22.839 19.271 1.00 0.00 O +ATOM 5854 CG2 THR H 182 2.236 22.670 17.841 1.00 0.00 C +ATOM 5855 H THR H 182 3.526 25.304 20.760 1.00 0.00 H +ATOM 5856 HA THR H 182 3.304 25.076 18.059 1.00 0.00 H +ATOM 5857 HB THR H 182 2.278 23.114 19.828 1.00 0.00 H +ATOM 5858 HG1 THR H 182 4.166 22.001 19.216 1.00 0.00 H +ATOM 5859 HG21 THR H 182 2.205 21.709 17.969 1.00 0.00 H +ATOM 5860 HG22 THR H 182 1.336 23.007 17.707 1.00 0.00 H +ATOM 5861 HG23 THR H 182 2.777 22.874 17.062 1.00 0.00 H +ATOM 5862 N VAL H 183 1.121 26.354 18.161 1.00 0.00 N +ATOM 5863 CA VAL H 183 -0.213 26.974 18.164 1.00 0.00 C +ATOM 5864 C VAL H 183 -1.075 26.417 17.029 1.00 0.00 C +ATOM 5865 O VAL H 183 -0.504 25.794 16.134 1.00 0.00 O +ATOM 5866 CB VAL H 183 -0.097 28.524 18.021 1.00 0.00 C +ATOM 5867 CG1 VAL H 183 0.628 29.083 19.250 1.00 0.00 C +ATOM 5868 CG2 VAL H 183 0.670 28.915 16.764 1.00 0.00 C +ATOM 5869 H VAL H 183 1.623 26.619 17.515 1.00 0.00 H +ATOM 5870 HA VAL H 183 -0.637 26.764 19.011 1.00 0.00 H +ATOM 5871 HB VAL H 183 -0.992 28.893 17.953 1.00 0.00 H +ATOM 5872 HG11 VAL H 183 0.705 30.047 19.170 1.00 0.00 H +ATOM 5873 HG12 VAL H 183 0.125 28.864 20.050 1.00 0.00 H +ATOM 5874 HG13 VAL H 183 1.514 28.692 19.309 1.00 0.00 H +ATOM 5875 HG21 VAL H 183 0.724 29.882 16.705 1.00 0.00 H +ATOM 5876 HG22 VAL H 183 1.565 28.543 16.802 1.00 0.00 H +ATOM 5877 HG23 VAL H 183 0.210 28.569 15.983 1.00 0.00 H +ATOM 5878 N PRO H 184 -2.410 26.550 16.950 1.00 0.00 N +ATOM 5879 CA PRO H 184 -3.171 26.202 15.747 1.00 0.00 C +ATOM 5880 C PRO H 184 -2.813 27.095 14.567 1.00 0.00 C +ATOM 5881 O PRO H 184 -2.501 28.271 14.740 1.00 0.00 O +ATOM 5882 CB PRO H 184 -4.632 26.300 16.179 1.00 0.00 C +ATOM 5883 CG PRO H 184 -4.611 27.225 17.374 1.00 0.00 C +ATOM 5884 CD PRO H 184 -3.296 26.868 18.065 1.00 0.00 C +ATOM 5885 HA PRO H 184 -2.968 25.312 15.418 1.00 0.00 H +ATOM 5886 HB2 PRO H 184 -5.188 26.654 15.467 1.00 0.00 H +ATOM 5887 HB3 PRO H 184 -4.991 25.429 16.412 1.00 0.00 H +ATOM 5888 HG2 PRO H 184 -4.634 28.157 17.107 1.00 0.00 H +ATOM 5889 HG3 PRO H 184 -5.373 27.078 17.955 1.00 0.00 H +ATOM 5890 HD2 PRO H 184 -2.956 27.607 18.593 1.00 0.00 H +ATOM 5891 HD3 PRO H 184 -3.400 26.114 18.666 1.00 0.00 H +ATOM 5892 N SER H 185 -2.830 26.531 13.356 1.00 0.00 N +ATOM 5893 CA SER H 185 -2.477 27.261 12.138 1.00 0.00 C +ATOM 5894 C SER H 185 -3.354 28.473 11.921 1.00 0.00 C +ATOM 5895 O SER H 185 -2.957 29.479 11.338 1.00 0.00 O +ATOM 5896 CB SER H 185 -2.594 26.346 10.934 1.00 0.00 C +ATOM 5897 OG SER H 185 -1.666 25.281 11.071 1.00 0.00 O +ATOM 5898 H SER H 185 -3.048 25.710 13.219 1.00 0.00 H +ATOM 5899 HA SER H 185 -1.563 27.567 12.245 1.00 0.00 H +ATOM 5900 HB2 SER H 185 -3.496 25.997 10.865 1.00 0.00 H +ATOM 5901 HB3 SER H 185 -2.418 26.841 10.119 1.00 0.00 H +ATOM 5902 HG SER H 185 -1.727 24.769 10.408 1.00 0.00 H +ATOM 5903 N SER H 186 -4.564 28.312 12.466 1.00 0.00 N +ATOM 5904 CA SER H 186 -5.619 29.310 12.543 1.00 0.00 C +ATOM 5905 C SER H 186 -5.232 30.618 13.219 1.00 0.00 C +ATOM 5906 O SER H 186 -5.893 31.634 13.008 1.00 0.00 O +ATOM 5907 CB SER H 186 -6.791 28.677 13.286 1.00 0.00 C +ATOM 5908 OG SER H 186 -7.793 29.621 13.640 1.00 0.00 O +ATOM 5909 H SER H 186 -4.799 27.565 12.822 1.00 0.00 H +ATOM 5910 HA SER H 186 -5.838 29.561 11.632 1.00 0.00 H +ATOM 5911 HB2 SER H 186 -7.185 27.986 12.731 1.00 0.00 H +ATOM 5912 HB3 SER H 186 -6.463 28.243 14.089 1.00 0.00 H +ATOM 5913 HG SER H 186 -8.331 29.269 14.181 1.00 0.00 H +ATOM 5914 N THR H 187 -4.180 30.618 14.042 1.00 0.00 N +ATOM 5915 CA THR H 187 -3.837 31.799 14.809 1.00 0.00 C +ATOM 5916 C THR H 187 -2.540 32.487 14.414 1.00 0.00 C +ATOM 5917 O THR H 187 -2.282 33.618 14.821 1.00 0.00 O +ATOM 5918 CB THR H 187 -3.806 31.415 16.307 1.00 0.00 C +ATOM 5919 OG1 THR H 187 -2.806 30.428 16.462 1.00 0.00 O +ATOM 5920 CG2 THR H 187 -5.144 30.883 16.809 1.00 0.00 C +ATOM 5921 H THR H 187 -3.660 29.944 14.165 1.00 0.00 H +ATOM 5922 HA THR H 187 -4.523 32.457 14.616 1.00 0.00 H +ATOM 5923 HB THR H 187 -3.617 32.208 16.833 1.00 0.00 H +ATOM 5924 HG1 THR H 187 -2.734 30.227 17.274 1.00 0.00 H +ATOM 5925 HG21 THR H 187 -5.071 30.658 17.750 1.00 0.00 H +ATOM 5926 HG22 THR H 187 -5.827 31.562 16.692 1.00 0.00 H +ATOM 5927 HG23 THR H 187 -5.387 30.090 16.305 1.00 0.00 H +ATOM 5928 N TRP H 188 -1.696 31.812 13.637 1.00 0.00 N +ATOM 5929 CA TRP H 188 -0.463 32.405 13.150 1.00 0.00 C +ATOM 5930 C TRP H 188 -0.356 32.084 11.656 1.00 0.00 C +ATOM 5931 O TRP H 188 -0.517 30.915 11.279 1.00 0.00 O +ATOM 5932 CB TRP H 188 0.743 31.820 13.910 1.00 0.00 C +ATOM 5933 CG TRP H 188 2.058 32.471 13.487 1.00 0.00 C +ATOM 5934 CD1 TRP H 188 2.477 33.639 14.065 1.00 0.00 C +ATOM 5935 CD2 TRP H 188 2.907 32.033 12.500 1.00 0.00 C +ATOM 5936 NE1 TRP H 188 3.584 33.948 13.446 1.00 0.00 N +ATOM 5937 CE2 TRP H 188 3.883 33.034 12.514 1.00 0.00 C +ATOM 5938 CE3 TRP H 188 3.001 30.965 11.606 1.00 0.00 C +ATOM 5939 CZ2 TRP H 188 4.966 32.992 11.636 1.00 0.00 C +ATOM 5940 CZ3 TRP H 188 4.084 30.920 10.728 1.00 0.00 C +ATOM 5941 CH2 TRP H 188 5.058 31.926 10.741 1.00 0.00 C +ATOM 5942 H TRP H 188 -1.825 31.001 13.381 1.00 0.00 H +ATOM 5943 HA TRP H 188 -0.466 33.365 13.291 1.00 0.00 H +ATOM 5944 HB2 TRP H 188 0.614 31.944 14.863 1.00 0.00 H +ATOM 5945 HB3 TRP H 188 0.791 30.864 13.752 1.00 0.00 H +ATOM 5946 HD1 TRP H 188 2.062 34.111 14.751 1.00 0.00 H +ATOM 5947 HE1 TRP H 188 4.058 34.646 13.614 1.00 0.00 H +ATOM 5948 HE3 TRP H 188 2.354 30.297 11.596 1.00 0.00 H +ATOM 5949 HZ2 TRP H 188 5.613 33.660 11.647 1.00 0.00 H +ATOM 5950 HZ3 TRP H 188 4.160 30.214 10.127 1.00 0.00 H +ATOM 5951 HH2 TRP H 188 5.773 31.883 10.148 1.00 0.00 H +ATOM 5952 N PRO H 189 -0.031 33.041 10.766 1.00 0.00 N +ATOM 5953 CA PRO H 189 0.328 34.422 11.072 1.00 0.00 C +ATOM 5954 C PRO H 189 -0.734 35.478 11.292 1.00 0.00 C +ATOM 5955 O PRO H 189 -0.341 36.637 11.436 1.00 0.00 O +ATOM 5956 CB PRO H 189 1.266 34.798 9.945 1.00 0.00 C +ATOM 5957 CG PRO H 189 0.585 34.132 8.779 1.00 0.00 C +ATOM 5958 CD PRO H 189 0.287 32.761 9.364 1.00 0.00 C +ATOM 5959 HA PRO H 189 0.692 34.422 11.971 1.00 0.00 H +ATOM 5960 HB2 PRO H 189 1.337 35.759 9.830 1.00 0.00 H +ATOM 5961 HB3 PRO H 189 2.165 34.462 10.087 1.00 0.00 H +ATOM 5962 HG2 PRO H 189 -0.221 34.599 8.509 1.00 0.00 H +ATOM 5963 HG3 PRO H 189 1.159 34.081 7.999 1.00 0.00 H +ATOM 5964 HD2 PRO H 189 -0.455 32.334 8.909 1.00 0.00 H +ATOM 5965 HD3 PRO H 189 1.049 32.166 9.284 1.00 0.00 H +ATOM 5966 N SER H 190 -2.038 35.163 11.339 1.00 0.00 N +ATOM 5967 CA SER H 190 -3.052 36.204 11.509 1.00 0.00 C +ATOM 5968 C SER H 190 -2.835 37.015 12.784 1.00 0.00 C +ATOM 5969 O SER H 190 -2.897 38.247 12.781 1.00 0.00 O +ATOM 5970 CB SER H 190 -4.457 35.574 11.514 1.00 0.00 C +ATOM 5971 OG SER H 190 -4.649 34.465 12.380 1.00 0.00 O +ATOM 5972 H SER H 190 -2.348 34.363 11.275 1.00 0.00 H +ATOM 5973 HA SER H 190 -2.972 36.815 10.760 1.00 0.00 H +ATOM 5974 HB2 SER H 190 -5.098 36.262 11.754 1.00 0.00 H +ATOM 5975 HB3 SER H 190 -4.668 35.294 10.610 1.00 0.00 H +ATOM 5976 HG SER H 190 -5.101 34.705 13.047 1.00 0.00 H +ATOM 5977 N GLU H 191 -2.479 36.306 13.856 1.00 0.00 N +ATOM 5978 CA GLU H 191 -2.131 36.921 15.123 1.00 0.00 C +ATOM 5979 C GLU H 191 -0.634 36.770 15.368 1.00 0.00 C +ATOM 5980 O GLU H 191 0.023 35.862 14.849 1.00 0.00 O +ATOM 5981 CB GLU H 191 -2.916 36.255 16.231 1.00 0.00 C +ATOM 5982 CG GLU H 191 -4.397 36.569 16.071 1.00 0.00 C +ATOM 5983 CD GLU H 191 -5.328 35.369 16.182 1.00 0.00 C +ATOM 5984 OE1 GLU H 191 -5.337 34.709 17.226 1.00 0.00 O +ATOM 5985 OE2 GLU H 191 -6.053 35.111 15.218 1.00 0.00 O +ATOM 5986 H GLU H 191 -2.434 35.447 13.862 1.00 0.00 H +ATOM 5987 HA GLU H 191 -2.350 37.866 15.103 1.00 0.00 H +ATOM 5988 HB2 GLU H 191 -2.775 35.296 16.207 1.00 0.00 H +ATOM 5989 HB3 GLU H 191 -2.602 36.566 17.094 1.00 0.00 H +ATOM 5990 HG2 GLU H 191 -4.650 37.220 16.744 1.00 0.00 H +ATOM 5991 HG3 GLU H 191 -4.533 36.987 15.206 1.00 0.00 H +ATOM 5992 N THR H 192 -0.084 37.690 16.165 1.00 0.00 N +ATOM 5993 CA THR H 192 1.343 37.721 16.476 1.00 0.00 C +ATOM 5994 C THR H 192 1.816 36.723 17.539 1.00 0.00 C +ATOM 5995 O THR H 192 1.138 36.487 18.540 1.00 0.00 O +ATOM 5996 CB THR H 192 1.667 39.187 16.871 1.00 0.00 C +ATOM 5997 OG1 THR H 192 1.324 39.956 15.725 1.00 0.00 O +ATOM 5998 CG2 THR H 192 3.116 39.472 17.199 1.00 0.00 C +ATOM 5999 H THR H 192 -0.535 38.318 16.542 1.00 0.00 H +ATOM 6000 HA THR H 192 1.834 37.431 15.691 1.00 0.00 H +ATOM 6001 HB THR H 192 1.178 39.394 17.683 1.00 0.00 H +ATOM 6002 HG1 THR H 192 1.564 40.753 15.840 1.00 0.00 H +ATOM 6003 HG21 THR H 192 3.217 40.408 17.432 1.00 0.00 H +ATOM 6004 HG22 THR H 192 3.393 38.921 17.948 1.00 0.00 H +ATOM 6005 HG23 THR H 192 3.668 39.270 16.428 1.00 0.00 H +ATOM 6006 N VAL H 193 2.973 36.089 17.292 1.00 0.00 N +ATOM 6007 CA VAL H 193 3.628 35.223 18.264 1.00 0.00 C +ATOM 6008 C VAL H 193 5.044 35.785 18.409 1.00 0.00 C +ATOM 6009 O VAL H 193 5.785 35.963 17.440 1.00 0.00 O +ATOM 6010 CB VAL H 193 3.669 33.741 17.781 1.00 0.00 C +ATOM 6011 CG1 VAL H 193 4.283 32.826 18.838 1.00 0.00 C +ATOM 6012 CG2 VAL H 193 2.253 33.219 17.602 1.00 0.00 C +ATOM 6013 H VAL H 193 3.397 36.155 16.547 1.00 0.00 H +ATOM 6014 HA VAL H 193 3.148 35.212 19.107 1.00 0.00 H +ATOM 6015 HB VAL H 193 4.185 33.734 16.960 1.00 0.00 H +ATOM 6016 HG11 VAL H 193 4.295 31.914 18.509 1.00 0.00 H +ATOM 6017 HG12 VAL H 193 5.190 33.113 19.027 1.00 0.00 H +ATOM 6018 HG13 VAL H 193 3.755 32.870 19.650 1.00 0.00 H +ATOM 6019 HG21 VAL H 193 2.283 32.297 17.302 1.00 0.00 H +ATOM 6020 HG22 VAL H 193 1.781 33.268 18.448 1.00 0.00 H +ATOM 6021 HG23 VAL H 193 1.790 33.759 16.942 1.00 0.00 H +ATOM 6022 N THR H 194 5.401 36.079 19.665 1.00 0.00 N +ATOM 6023 CA THR H 194 6.653 36.731 20.036 1.00 0.00 C +ATOM 6024 C THR H 194 7.297 35.947 21.178 1.00 0.00 C +ATOM 6025 O THR H 194 6.588 35.617 22.131 1.00 0.00 O +ATOM 6026 CB THR H 194 6.366 38.172 20.513 1.00 0.00 C +ATOM 6027 OG1 THR H 194 5.688 38.833 19.454 1.00 0.00 O +ATOM 6028 CG2 THR H 194 7.619 38.937 20.882 1.00 0.00 C +ATOM 6029 H THR H 194 4.902 35.897 20.342 1.00 0.00 H +ATOM 6030 HA THR H 194 7.247 36.757 19.270 1.00 0.00 H +ATOM 6031 HB THR H 194 5.831 38.134 21.321 1.00 0.00 H +ATOM 6032 HG1 THR H 194 4.982 39.182 19.747 1.00 0.00 H +ATOM 6033 HG21 THR H 194 7.379 39.831 21.173 1.00 0.00 H +ATOM 6034 HG22 THR H 194 8.080 38.476 21.601 1.00 0.00 H +ATOM 6035 HG23 THR H 194 8.203 38.995 20.109 1.00 0.00 H +ATOM 6036 N CYS H 195 8.595 35.599 21.142 1.00 0.00 N +ATOM 6037 CA CYS H 195 9.228 35.001 22.310 1.00 0.00 C +ATOM 6038 C CYS H 195 9.976 36.088 23.072 1.00 0.00 C +ATOM 6039 O CYS H 195 10.531 37.020 22.484 1.00 0.00 O +ATOM 6040 CB CYS H 195 10.220 33.909 21.932 1.00 0.00 C +ATOM 6041 SG CYS H 195 11.756 34.454 21.169 1.00 0.00 S +ATOM 6042 H CYS H 195 9.110 35.702 20.461 1.00 0.00 H +ATOM 6043 HA CYS H 195 8.530 34.600 22.852 1.00 0.00 H +ATOM 6044 HB2 CYS H 195 10.439 33.407 22.732 1.00 0.00 H +ATOM 6045 HB3 CYS H 195 9.779 33.295 21.324 1.00 0.00 H +ATOM 6046 N ASN H 196 9.988 35.986 24.404 1.00 0.00 N +ATOM 6047 CA ASN H 196 10.603 36.987 25.251 1.00 0.00 C +ATOM 6048 C ASN H 196 11.674 36.219 25.985 1.00 0.00 C +ATOM 6049 O ASN H 196 11.416 35.212 26.625 1.00 0.00 O +ATOM 6050 CB ASN H 196 9.570 37.568 26.214 1.00 0.00 C +ATOM 6051 CG ASN H 196 8.188 37.787 25.599 1.00 0.00 C +ATOM 6052 OD1 ASN H 196 7.287 36.971 25.788 1.00 0.00 O +ATOM 6053 ND2 ASN H 196 7.934 38.840 24.835 1.00 0.00 N +ATOM 6054 H ASN H 196 9.637 35.330 24.834 1.00 0.00 H +ATOM 6055 HA ASN H 196 10.963 37.742 24.761 1.00 0.00 H +ATOM 6056 HB2 ASN H 196 9.483 36.973 26.975 1.00 0.00 H +ATOM 6057 HB3 ASN H 196 9.900 38.415 26.552 1.00 0.00 H +ATOM 6058 HD21 ASN H 196 7.155 38.940 24.485 1.00 0.00 H +ATOM 6059 HD22 ASN H 196 8.549 39.424 24.689 1.00 0.00 H +ATOM 6060 N VAL H 197 12.915 36.671 25.833 1.00 0.00 N +ATOM 6061 CA VAL H 197 14.084 36.003 26.385 1.00 0.00 C +ATOM 6062 C VAL H 197 14.801 36.998 27.288 1.00 0.00 C +ATOM 6063 O VAL H 197 15.163 38.108 26.890 1.00 0.00 O +ATOM 6064 CB VAL H 197 15.028 35.557 25.253 1.00 0.00 C +ATOM 6065 CG1 VAL H 197 16.174 34.744 25.843 1.00 0.00 C +ATOM 6066 CG2 VAL H 197 14.263 34.730 24.220 1.00 0.00 C +ATOM 6067 H VAL H 197 13.103 37.388 25.397 1.00 0.00 H +ATOM 6068 HA VAL H 197 13.816 35.216 26.884 1.00 0.00 H +ATOM 6069 HB VAL H 197 15.389 36.340 24.808 1.00 0.00 H +ATOM 6070 HG11 VAL H 197 16.770 34.462 25.132 1.00 0.00 H +ATOM 6071 HG12 VAL H 197 16.664 35.289 26.478 1.00 0.00 H +ATOM 6072 HG13 VAL H 197 15.818 33.963 26.295 1.00 0.00 H +ATOM 6073 HG21 VAL H 197 14.868 34.455 23.513 1.00 0.00 H +ATOM 6074 HG22 VAL H 197 13.888 33.944 24.648 1.00 0.00 H +ATOM 6075 HG23 VAL H 197 13.547 35.265 23.843 1.00 0.00 H +ATOM 6076 N ALA H 198 15.014 36.573 28.532 1.00 0.00 N +ATOM 6077 CA ALA H 198 15.697 37.407 29.499 1.00 0.00 C +ATOM 6078 C ALA H 198 16.993 36.729 29.882 1.00 0.00 C +ATOM 6079 O ALA H 198 17.065 35.513 30.038 1.00 0.00 O +ATOM 6080 CB ALA H 198 14.853 37.579 30.745 1.00 0.00 C +ATOM 6081 H ALA H 198 14.769 35.804 28.830 1.00 0.00 H +ATOM 6082 HA ALA H 198 15.861 38.279 29.108 1.00 0.00 H +ATOM 6083 HB1 ALA H 198 15.325 38.139 31.381 1.00 0.00 H +ATOM 6084 HB2 ALA H 198 14.010 37.997 30.510 1.00 0.00 H +ATOM 6085 HB3 ALA H 198 14.683 36.711 31.143 1.00 0.00 H +ATOM 6086 N HIS H 199 18.047 37.530 29.933 1.00 0.00 N +ATOM 6087 CA HIS H 199 19.338 37.053 30.367 1.00 0.00 C +ATOM 6088 C HIS H 199 19.708 38.016 31.484 1.00 0.00 C +ATOM 6089 O HIS H 199 20.211 39.108 31.210 1.00 0.00 O +ATOM 6090 CB HIS H 199 20.302 37.123 29.199 1.00 0.00 C +ATOM 6091 CG HIS H 199 21.708 36.615 29.478 1.00 0.00 C +ATOM 6092 ND1 HIS H 199 22.837 37.240 29.182 1.00 0.00 N +ATOM 6093 CD2 HIS H 199 22.043 35.429 30.074 1.00 0.00 C +ATOM 6094 CE1 HIS H 199 23.838 36.496 29.571 1.00 0.00 C +ATOM 6095 NE2 HIS H 199 23.348 35.411 30.106 1.00 0.00 N +ATOM 6096 H HIS H 199 18.029 38.362 29.717 1.00 0.00 H +ATOM 6097 HA HIS H 199 19.352 36.133 30.674 1.00 0.00 H +ATOM 6098 HB2 HIS H 199 19.931 36.612 28.463 1.00 0.00 H +ATOM 6099 HB3 HIS H 199 20.361 38.045 28.903 1.00 0.00 H +ATOM 6100 HD1 HIS H 199 22.901 38.007 28.798 1.00 0.00 H +ATOM 6101 HD2 HIS H 199 21.463 34.774 30.390 1.00 0.00 H +ATOM 6102 HE1 HIS H 199 24.740 36.703 29.482 1.00 0.00 H +ATOM 6103 HE2 HIS H 199 23.820 34.772 30.435 1.00 0.00 H +ATOM 6104 N PRO H 200 19.425 37.668 32.757 1.00 0.00 N +ATOM 6105 CA PRO H 200 19.646 38.528 33.920 1.00 0.00 C +ATOM 6106 C PRO H 200 21.072 39.026 34.086 1.00 0.00 C +ATOM 6107 O PRO H 200 21.270 40.208 34.370 1.00 0.00 O +ATOM 6108 CB PRO H 200 19.168 37.696 35.098 1.00 0.00 C +ATOM 6109 CG PRO H 200 19.320 36.276 34.625 1.00 0.00 C +ATOM 6110 CD PRO H 200 18.851 36.389 33.181 1.00 0.00 C +ATOM 6111 HA PRO H 200 19.158 39.361 33.827 1.00 0.00 H +ATOM 6112 HB2 PRO H 200 19.700 37.865 35.891 1.00 0.00 H +ATOM 6113 HB3 PRO H 200 18.247 37.898 35.325 1.00 0.00 H +ATOM 6114 HG2 PRO H 200 20.237 35.966 34.688 1.00 0.00 H +ATOM 6115 HG3 PRO H 200 18.776 35.659 35.139 1.00 0.00 H +ATOM 6116 HD2 PRO H 200 19.173 35.652 32.639 1.00 0.00 H +ATOM 6117 HD3 PRO H 200 17.883 36.388 33.115 1.00 0.00 H +ATOM 6118 N ALA H 201 22.066 38.161 33.825 1.00 0.00 N +ATOM 6119 CA ALA H 201 23.461 38.538 33.975 1.00 0.00 C +ATOM 6120 C ALA H 201 23.952 39.592 32.999 1.00 0.00 C +ATOM 6121 O ALA H 201 25.015 40.168 33.227 1.00 0.00 O +ATOM 6122 CB ALA H 201 24.365 37.333 33.823 1.00 0.00 C +ATOM 6123 H ALA H 201 21.942 37.352 33.560 1.00 0.00 H +ATOM 6124 HA ALA H 201 23.503 38.918 34.866 1.00 0.00 H +ATOM 6125 HB1 ALA H 201 25.290 37.607 33.927 1.00 0.00 H +ATOM 6126 HB2 ALA H 201 24.145 36.676 34.501 1.00 0.00 H +ATOM 6127 HB3 ALA H 201 24.240 36.943 32.943 1.00 0.00 H +ATOM 6128 N SER H 202 23.223 39.857 31.905 1.00 0.00 N +ATOM 6129 CA SER H 202 23.579 40.956 31.015 1.00 0.00 C +ATOM 6130 C SER H 202 22.477 42.004 30.985 1.00 0.00 C +ATOM 6131 O SER H 202 22.540 42.941 30.191 1.00 0.00 O +ATOM 6132 CB SER H 202 23.821 40.467 29.585 1.00 0.00 C +ATOM 6133 OG SER H 202 22.624 40.139 28.895 1.00 0.00 O +ATOM 6134 H SER H 202 22.526 39.413 31.668 1.00 0.00 H +ATOM 6135 HA SER H 202 24.397 41.344 31.362 1.00 0.00 H +ATOM 6136 HB2 SER H 202 24.294 41.154 29.090 1.00 0.00 H +ATOM 6137 HB3 SER H 202 24.397 39.687 29.609 1.00 0.00 H +ATOM 6138 HG SER H 202 22.092 39.757 29.422 1.00 0.00 H +ATOM 6139 N SER H 203 21.446 41.850 31.830 1.00 0.00 N +ATOM 6140 CA SER H 203 20.315 42.773 31.939 1.00 0.00 C +ATOM 6141 C SER H 203 19.620 43.103 30.621 1.00 0.00 C +ATOM 6142 O SER H 203 19.283 44.250 30.305 1.00 0.00 O +ATOM 6143 CB SER H 203 20.786 44.061 32.606 1.00 0.00 C +ATOM 6144 OG SER H 203 21.155 43.866 33.960 1.00 0.00 O +ATOM 6145 H SER H 203 21.389 41.183 32.370 1.00 0.00 H +ATOM 6146 HA SER H 203 19.648 42.314 32.473 1.00 0.00 H +ATOM 6147 HB2 SER H 203 21.543 44.418 32.116 1.00 0.00 H +ATOM 6148 HB3 SER H 203 20.079 44.724 32.558 1.00 0.00 H +ATOM 6149 HG SER H 203 21.409 44.596 34.289 1.00 0.00 H +ATOM 6150 N THR H 204 19.468 42.045 29.822 1.00 0.00 N +ATOM 6151 CA THR H 204 18.783 42.149 28.553 1.00 0.00 C +ATOM 6152 C THR H 204 17.476 41.391 28.638 1.00 0.00 C +ATOM 6153 O THR H 204 17.355 40.365 29.308 1.00 0.00 O +ATOM 6154 CB THR H 204 19.632 41.572 27.387 1.00 0.00 C +ATOM 6155 OG1 THR H 204 20.086 40.279 27.765 1.00 0.00 O +ATOM 6156 CG2 THR H 204 20.791 42.470 27.042 1.00 0.00 C +ATOM 6157 H THR H 204 19.759 41.257 30.006 1.00 0.00 H +ATOM 6158 HA THR H 204 18.627 43.089 28.371 1.00 0.00 H +ATOM 6159 HB THR H 204 19.083 41.513 26.590 1.00 0.00 H +ATOM 6160 HG1 THR H 204 19.563 39.954 28.336 1.00 0.00 H +ATOM 6161 HG21 THR H 204 21.297 42.080 26.312 1.00 0.00 H +ATOM 6162 HG22 THR H 204 20.458 43.341 26.774 1.00 0.00 H +ATOM 6163 HG23 THR H 204 21.366 42.569 27.817 1.00 0.00 H +ATOM 6164 N LYS H 205 16.496 42.005 27.973 1.00 0.00 N +ATOM 6165 CA LYS H 205 15.154 41.482 27.769 1.00 0.00 C +ATOM 6166 C LYS H 205 14.911 41.733 26.286 1.00 0.00 C +ATOM 6167 O LYS H 205 14.827 42.871 25.810 1.00 0.00 O +ATOM 6168 CB LYS H 205 14.124 42.244 28.601 1.00 0.00 C +ATOM 6169 CG LYS H 205 14.173 41.871 30.073 1.00 0.00 C +ATOM 6170 CD LYS H 205 13.255 42.746 30.913 1.00 0.00 C +ATOM 6171 CE LYS H 205 13.436 42.352 32.379 1.00 0.00 C +ATOM 6172 NZ LYS H 205 12.524 43.061 33.261 1.00 0.00 N +ATOM 6173 H LYS H 205 16.607 42.778 27.612 1.00 0.00 H +ATOM 6174 HA LYS H 205 15.073 40.552 28.031 1.00 0.00 H +ATOM 6175 HB2 LYS H 205 14.278 43.197 28.507 1.00 0.00 H +ATOM 6176 HB3 LYS H 205 13.236 42.064 28.254 1.00 0.00 H +ATOM 6177 HG2 LYS H 205 13.918 40.941 30.179 1.00 0.00 H +ATOM 6178 HG3 LYS H 205 15.084 41.954 30.397 1.00 0.00 H +ATOM 6179 HD2 LYS H 205 13.470 43.683 30.785 1.00 0.00 H +ATOM 6180 HD3 LYS H 205 12.331 42.627 30.642 1.00 0.00 H +ATOM 6181 HE2 LYS H 205 13.296 41.397 32.474 1.00 0.00 H +ATOM 6182 HE3 LYS H 205 14.350 42.533 32.649 1.00 0.00 H +ATOM 6183 HZ1 LYS H 205 12.222 42.504 33.886 1.00 0.00 H +ATOM 6184 HZ2 LYS H 205 12.952 43.738 33.649 1.00 0.00 H +ATOM 6185 HZ3 LYS H 205 11.838 43.376 32.789 1.00 0.00 H +ATOM 6186 N VAL H 206 14.856 40.630 25.540 1.00 0.00 N +ATOM 6187 CA VAL H 206 14.740 40.674 24.094 1.00 0.00 C +ATOM 6188 C VAL H 206 13.487 39.962 23.615 1.00 0.00 C +ATOM 6189 O VAL H 206 13.146 38.863 24.037 1.00 0.00 O +ATOM 6190 CB VAL H 206 16.046 40.056 23.522 1.00 0.00 C +ATOM 6191 CG1 VAL H 206 15.948 39.684 22.055 1.00 0.00 C +ATOM 6192 CG2 VAL H 206 17.134 41.118 23.597 1.00 0.00 C +ATOM 6193 H VAL H 206 14.885 39.834 25.865 1.00 0.00 H +ATOM 6194 HA VAL H 206 14.643 41.585 23.776 1.00 0.00 H +ATOM 6195 HB VAL H 206 16.225 39.256 24.040 1.00 0.00 H +ATOM 6196 HG11 VAL H 206 16.791 39.306 21.760 1.00 0.00 H +ATOM 6197 HG12 VAL H 206 15.241 39.031 21.933 1.00 0.00 H +ATOM 6198 HG13 VAL H 206 15.749 40.477 21.533 1.00 0.00 H +ATOM 6199 HG21 VAL H 206 17.963 40.758 23.245 1.00 0.00 H +ATOM 6200 HG22 VAL H 206 16.869 41.890 23.073 1.00 0.00 H +ATOM 6201 HG23 VAL H 206 17.264 41.384 24.521 1.00 0.00 H +ATOM 6202 N ASP H 207 12.755 40.643 22.740 1.00 0.00 N +ATOM 6203 CA ASP H 207 11.554 40.074 22.144 1.00 0.00 C +ATOM 6204 C ASP H 207 11.777 39.849 20.650 1.00 0.00 C +ATOM 6205 O ASP H 207 12.432 40.663 19.987 1.00 0.00 O +ATOM 6206 CB ASP H 207 10.372 41.023 22.334 1.00 0.00 C +ATOM 6207 CG ASP H 207 10.079 41.465 23.767 1.00 0.00 C +ATOM 6208 OD1 ASP H 207 10.237 40.673 24.704 1.00 0.00 O +ATOM 6209 OD2 ASP H 207 9.685 42.618 23.938 1.00 0.00 O +ATOM 6210 H ASP H 207 12.939 41.441 22.477 1.00 0.00 H +ATOM 6211 HA ASP H 207 11.361 39.229 22.579 1.00 0.00 H +ATOM 6212 HB2 ASP H 207 10.529 41.816 21.798 1.00 0.00 H +ATOM 6213 HB3 ASP H 207 9.578 40.594 21.980 1.00 0.00 H +ATOM 6214 N LYS H 208 11.299 38.736 20.086 1.00 0.00 N +ATOM 6215 CA LYS H 208 11.410 38.548 18.647 1.00 0.00 C +ATOM 6216 C LYS H 208 10.104 38.022 18.124 1.00 0.00 C +ATOM 6217 O LYS H 208 9.632 36.950 18.512 1.00 0.00 O +ATOM 6218 CB LYS H 208 12.470 37.531 18.220 1.00 0.00 C +ATOM 6219 CG LYS H 208 13.921 37.901 18.468 1.00 0.00 C +ATOM 6220 CD LYS H 208 14.537 38.954 17.558 1.00 0.00 C +ATOM 6221 CE LYS H 208 15.883 39.225 18.221 1.00 0.00 C +ATOM 6222 NZ LYS H 208 16.833 39.903 17.367 1.00 0.00 N +ATOM 6223 H LYS H 208 10.916 38.094 20.512 1.00 0.00 H +ATOM 6224 HA LYS H 208 11.658 39.416 18.293 1.00 0.00 H +ATOM 6225 HB2 LYS H 208 12.289 36.696 18.680 1.00 0.00 H +ATOM 6226 HB3 LYS H 208 12.360 37.362 17.271 1.00 0.00 H +ATOM 6227 HG2 LYS H 208 13.999 38.212 19.383 1.00 0.00 H +ATOM 6228 HG3 LYS H 208 14.453 37.093 18.396 1.00 0.00 H +ATOM 6229 HD2 LYS H 208 14.642 38.629 16.650 1.00 0.00 H +ATOM 6230 HD3 LYS H 208 13.991 39.754 17.512 1.00 0.00 H +ATOM 6231 HE2 LYS H 208 15.739 39.760 19.018 1.00 0.00 H +ATOM 6232 HE3 LYS H 208 16.266 38.382 18.510 1.00 0.00 H +ATOM 6233 HZ1 LYS H 208 17.660 39.662 17.592 1.00 0.00 H +ATOM 6234 HZ2 LYS H 208 16.680 39.682 16.519 1.00 0.00 H +ATOM 6235 HZ3 LYS H 208 16.745 40.783 17.464 1.00 0.00 H +ATOM 6236 N LYS H 209 9.511 38.838 17.254 1.00 0.00 N +ATOM 6237 CA LYS H 209 8.307 38.431 16.566 1.00 0.00 C +ATOM 6238 C LYS H 209 8.681 37.475 15.433 1.00 0.00 C +ATOM 6239 O LYS H 209 9.620 37.680 14.647 1.00 0.00 O +ATOM 6240 CB LYS H 209 7.604 39.643 16.002 1.00 0.00 C +ATOM 6241 CG LYS H 209 6.300 39.290 15.289 1.00 0.00 C +ATOM 6242 CD LYS H 209 5.802 40.558 14.646 1.00 0.00 C +ATOM 6243 CE LYS H 209 4.547 40.299 13.857 1.00 0.00 C +ATOM 6244 NZ LYS H 209 4.020 41.583 13.457 1.00 0.00 N +ATOM 6245 H LYS H 209 9.794 39.625 17.054 1.00 0.00 H +ATOM 6246 HA LYS H 209 7.711 37.984 17.187 1.00 0.00 H +ATOM 6247 HB2 LYS H 209 7.417 40.267 16.721 1.00 0.00 H +ATOM 6248 HB3 LYS H 209 8.196 40.095 15.381 1.00 0.00 H +ATOM 6249 HG2 LYS H 209 6.447 38.601 14.623 1.00 0.00 H +ATOM 6250 HG3 LYS H 209 5.647 38.943 15.917 1.00 0.00 H +ATOM 6251 HD2 LYS H 209 5.628 41.225 15.328 1.00 0.00 H +ATOM 6252 HD3 LYS H 209 6.487 40.921 14.063 1.00 0.00 H +ATOM 6253 HE2 LYS H 209 4.738 39.751 13.080 1.00 0.00 H +ATOM 6254 HE3 LYS H 209 3.899 39.815 14.393 1.00 0.00 H +ATOM 6255 HZ1 LYS H 209 3.132 41.541 13.420 1.00 0.00 H +ATOM 6256 HZ2 LYS H 209 4.263 42.201 14.049 1.00 0.00 H +ATOM 6257 HZ3 LYS H 209 4.340 41.799 12.655 1.00 0.00 H +ATOM 6258 N ILE H 210 7.923 36.376 15.435 1.00 0.00 N +ATOM 6259 CA ILE H 210 8.049 35.340 14.429 1.00 0.00 C +ATOM 6260 C ILE H 210 7.090 35.767 13.319 1.00 0.00 C +ATOM 6261 O ILE H 210 5.864 35.833 13.452 1.00 0.00 O +ATOM 6262 CB ILE H 210 7.631 33.943 14.959 1.00 0.00 C +ATOM 6263 CG1 ILE H 210 8.155 33.613 16.371 1.00 0.00 C +ATOM 6264 CG2 ILE H 210 8.156 32.948 13.930 1.00 0.00 C +ATOM 6265 CD1 ILE H 210 9.667 33.595 16.642 1.00 0.00 C +ATOM 6266 H ILE H 210 7.320 36.217 16.027 1.00 0.00 H +ATOM 6267 HA ILE H 210 8.971 35.252 14.140 1.00 0.00 H +ATOM 6268 HB ILE H 210 6.667 33.909 15.061 1.00 0.00 H +ATOM 6269 HG12 ILE H 210 7.759 34.253 16.983 1.00 0.00 H +ATOM 6270 HG13 ILE H 210 7.808 32.740 16.611 1.00 0.00 H +ATOM 6271 HG21 ILE H 210 7.926 32.047 14.204 1.00 0.00 H +ATOM 6272 HG22 ILE H 210 7.756 33.134 13.066 1.00 0.00 H +ATOM 6273 HG23 ILE H 210 9.120 33.029 13.864 1.00 0.00 H +ATOM 6274 HD11 ILE H 210 9.827 33.372 17.572 1.00 0.00 H +ATOM 6275 HD12 ILE H 210 10.090 32.932 16.074 1.00 0.00 H +ATOM 6276 HD13 ILE H 210 10.041 34.470 16.451 1.00 0.00 H +ATOM 6277 N GLU H 211 7.752 36.139 12.230 1.00 0.00 N +ATOM 6278 CA GLU H 211 7.101 36.574 11.011 1.00 0.00 C +ATOM 6279 C GLU H 211 7.217 35.493 9.925 1.00 0.00 C +ATOM 6280 O GLU H 211 8.231 34.789 9.884 1.00 0.00 O +ATOM 6281 CB GLU H 211 7.773 37.864 10.572 1.00 0.00 C +ATOM 6282 OXT GLU H 211 6.274 35.341 9.142 1.00 0.00 O +ATOM 6283 H GLU H 211 8.611 36.144 12.182 1.00 0.00 H +ATOM 6284 HA GLU H 211 6.155 36.725 11.162 1.00 0.00 H diff --git a/model/data/Screen_sample_dirs/test_samples/1a0q/1a0q_protein_processed_obabel_reduce.pdb b/model/data/Screen_sample_dirs/test_samples/1a0q/1a0q_protein_processed_obabel_reduce.pdb new file mode 100644 index 0000000000000000000000000000000000000000..faac838338bd5ccbf6afaf165e5407f33056a740 --- /dev/null +++ b/model/data/Screen_sample_dirs/test_samples/1a0q/1a0q_protein_processed_obabel_reduce.pdb @@ -0,0 +1,12733 @@ +USER MOD reduce.3.24.130724 H: found=0, std=0, add=3101, rem=0, adj=134 +USER MOD reduce.3.24.130724 removed 3101 hydrogens (0 hets) +REMARK Selection 'chain L or chain H' +COMPND /home/caoduanhua/NM_submit_code/SurfDock/data/Screen_sample_dirs/test +AUTHOR GENERATED BY OPEN BABEL 3.1.0 +USER MOD ----------------------------------------------------------------- +USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q +USER MOD "o" means original, "f" means flipped, "180deg" is methyl default +USER MOD "!" flags a clash with an overlap of 0.40A or greater +USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip +USER MOD Set 1.1: L 193 THR OG1 : rot -68:sc= 0.361 +USER MOD Set 1.2: L 208 SER OG : rot 180:sc= 0.335 +USER MOD Set 2.1: L 141 SER OG : rot 180:sc= 0 +USER MOD Set 2.2: L 199 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Set 3.1: H 143 LYS NZ :NH3+ 162:sc= -0.0627 (180deg=-0.222) +USER MOD Set 3.2: L 131 SER OG : rot 180:sc= 0.729 +USER MOD Set 3.3: L 180 THR OG1 : rot -82:sc= 0.716 +USER MOD Set 4.1: L 12 SER OG : rot 107:sc= 2.02 +USER MOD Set 4.2: L 107 LYS NZ :NH3+ -150:sc= 0.872 (180deg=-0.64) +USER MOD Set 5.1: H 40 LYS NZ :NH3+ -140:sc= 0.831 (180deg=-1.47!) +USER MOD Set 5.2: L 87 TYR OH : rot 80:sc= 1.31 +USER MOD Set 6.1: L 20 THR OG1 : rot 180:sc= 0 +USER MOD Set 6.2: L 74 SER OG : rot 180:sc= 0 +USER MOD Set 7.1: H 202 SER OG : rot -41:sc= 0.466 +USER MOD Set 7.2: H 204 THR OG1 : rot -101:sc= 0.757 +USER MOD Set 8.1: H 165 THR OG1 : rot 180:sc= 0.643 +USER MOD Set 8.2: H 179 SER OG : rot 102:sc= 1.11 +USER MOD Set 9.1: H 178 SER OG : rot 65:sc= 1.2 +USER MOD Set 9.2: L 176 SER OG : rot 177:sc= 1.29 +USER MOD Set10.1: H 137 THR OG1 : rot 180:sc= -0.508 +USER MOD Set10.2: H 182 THR OG1 : rot 180:sc= 0 +USER MOD Set11.1: H 93 LYS NZ :NH3+ -112:sc= 0.544 (180deg=-0.0434) +USER MOD Set11.2: L 36 TYR OH : rot 30:sc= -0.149 +USER MOD Single : H 7 SER OG : rot 150:sc= 0.00605 +USER MOD Single : H 13 LYS NZ :NH3+ 169:sc= 0.00727 (180deg=0.00352) +USER MOD Single : H 17 SER OG : rot 180:sc= 0 +USER MOD Single : H 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : H 21 SER OG : rot 180:sc= -1.06 +USER MOD Single : H 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : H 25 SER OG : rot 180:sc= 0 +USER MOD Single : H 27 TYR OH : rot 180:sc= 0 +USER MOD Single : H 28 THR OG1 : rot 180:sc= 0 +USER MOD Single : H 30 THR OG1 : rot 180:sc= 0.0192 +USER MOD Single : H 38 LYS NZ :NH3+ -178:sc= 0.719 (180deg=0.716) +USER MOD Single : H 50 TYR OH : rot 180:sc= 0 +USER MOD Single : H 52 SER OG : rot 180:sc= 0 +USER MOD Single : H 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : H 59 TYR OH : rot 180:sc= 0.306 +USER MOD Single : H 62 LYS NZ :NH3+ 176:sc= 0.303 (180deg=0.295) +USER MOD Single : H 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : H 66 LYS NZ :NH3+ 158:sc= 1.53 (180deg=0.933) +USER MOD Single : H 68 THR OG1 : rot 180:sc= 0 +USER MOD Single : H 70 THR OG1 : rot 180:sc= 0 +USER MOD Single : H 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : H 74 SER OG : rot 21:sc= 0.798 +USER MOD Single : H 75 SER OG : rot -85:sc= 0.717 +USER MOD Single : H 76 SER OG : rot 180:sc= 0 +USER MOD Single : H 77 THR OG1 : rot -143:sc= -0.94 +USER MOD Single : H 79 TYR OH : rot 180:sc= 0 +USER MOD Single : H 80 MET CE :methyl 132:sc= -0.0763 (180deg=-0.547) +USER MOD Single : H 82BSER OG : rot 180:sc= 0 +USER MOD Single : H 83 THR OG1 : rot -149:sc= -1.91! +USER MOD Single : H 84 SER OG : rot 180:sc= 0 +USER MOD Single : H 87 SER OG : rot 180:sc= 0.311 +USER MOD Single : H 90 TYR OH : rot 166:sc= 0.689 +USER MOD Single : H 102 TYR OH : rot 180:sc= 0 +USER MOD Single : H 107 THR OG1 : rot -88:sc= 0.845 +USER MOD Single : H 108 THR OG1 : rot 180:sc= 0 +USER MOD Single : H 110 THR OG1 : rot -140:sc= 0 +USER MOD Single : H 112 SER OG : rot 170:sc= 0 +USER MOD Single : H 113 SER OG : rot 180:sc= 0 +USER MOD Single : H 115 LYS NZ :NH3+ -163:sc= -0.0937 (180deg=-0.551) +USER MOD Single : H 116 THR OG1 : rot 180:sc= 0 +USER MOD Single : H 117 THR OG1 : rot 180:sc= 0 +USER MOD Single : H 120 SER OG : rot 180:sc= 0 +USER MOD Single : H 122 TYR OH : rot 180:sc= 0 +USER MOD Single : H 134 SER OG : rot 180:sc= 0 +USER MOD Single : H 135 MET CE :methyl 180:sc= 0 (180deg=0) +USER MOD Single : H 145 TYR OH : rot 171:sc= 0.0982 +USER MOD Single : H 151 THR OG1 : rot 180:sc= -0.0213 +USER MOD Single : H 153 THR OG1 : rot 83:sc= -0.315 +USER MOD Single : H 156 SER OG : rot 180:sc= 0 +USER MOD Single : H 158 SER OG : rot 180:sc= 0 +USER MOD Single : H 160 SER OG : rot 180:sc= 0 +USER MOD Single : H 161 SER OG : rot 180:sc= 0 +USER MOD Single : H 172 SER OG : rot 180:sc= 0 +USER MOD Single : H 175 TYR OH : rot 180:sc= 0 +USER MOD Single : H 176 THR OG1 : rot 170:sc= 0.0613 +USER MOD Single : H 180 SER OG : rot -150:sc= 0 +USER MOD Single : H 185 SER OG : rot 180:sc= 0 +USER MOD Single : H 186 SER OG : rot 180:sc= 0 +USER MOD Single : H 187 THR OG1 : rot -54:sc= 0.405 +USER MOD Single : H 190 SER OG : rot 97:sc= 0.00765 +USER MOD Single : H 192 THR OG1 : rot 180:sc= 0 +USER MOD Single : H 194 THR OG1 : rot 180:sc= 0 +USER MOD Single : H 203 SER OG : rot 180:sc= 0 +USER MOD Single : H 205 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : H 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : H 209 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : L 5 THR OG1 : rot 180:sc= 0 +USER MOD Single : L 7 SER OG : rot 180:sc= 0 +USER MOD Single : L 9 SER OG : rot 180:sc= 0 +USER MOD Single : L 10 SER OG : rot 180:sc= 0 +USER MOD Single : L 14 SER OG : rot 180:sc= 0 +USER MOD Single : L 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : L 22 THR OG1 : rot 180:sc= 0 +USER MOD Single : L 24 LYS NZ :NH3+ 164:sc= 0.304 (180deg=0.221) +USER MOD Single : L 26 SER OG : rot 120:sc= 0.499 +USER MOD Single : L 30 LYS NZ :NH3+ 173:sc= 0.00021 (180deg=-0.0383) +USER MOD Single : L 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : L 32 TYR OH : rot 180:sc= 0 +USER MOD Single : L 39 LYS NZ :NH3+ 136:sc= 0.803 (180deg=-0.257) +USER MOD Single : L 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : L 50 TYR OH : rot 180:sc= 0 +USER MOD Single : L 51 THR OG1 : rot 71:sc= 0.21 +USER MOD Single : L 52 SER OG : rot -64:sc= 0.104 +USER MOD Single : L 53 THR OG1 : rot 180:sc= 0 +USER MOD Single : L 60 SER OG : rot 180:sc= 0 +USER MOD Single : L 65 SER OG : rot 180:sc= 0 +USER MOD Single : L 67 SER OG : rot 180:sc= 0 +USER MOD Single : L 71 TYR OH : rot 154:sc= 0.677 +USER MOD Single : L 72 SER OG : rot -100:sc= -1.06 +USER MOD Single : L 76 SER OG : rot 180:sc= 0 +USER MOD Single : L 85 THR OG1 : rot 180:sc= 0 +USER MOD Single : L 86 TYR OH : rot -12:sc= 1.01 +USER MOD Single : L 91 TYR OH : rot 180:sc= 0.192 +USER MOD Single : L 92 TYR OH : rot 180:sc= 0 +USER MOD Single : L 97 THR OG1 : rot -166:sc= 0.46 +USER MOD Single : L 102 THR OG1 : rot -64:sc= 1.43 +USER MOD Single : L 103 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : L 114 THR OG1 : rot 180:sc= 0 +USER MOD Single : L 116 SER OG : rot 22:sc= 0.00286 +USER MOD Single : L 121 SER OG : rot 140:sc= -0.295 +USER MOD Single : L 122 SER OG : rot 180:sc= 0 +USER MOD Single : L 126 THR OG1 : rot 88:sc= 0.749 +USER MOD Single : L 127 SER OG : rot -63:sc= 1.05 +USER MOD Single : L 140 TYR OH : rot -19:sc= 0.475 +USER MOD Single : L 142 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : L 147 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : L 149 LYS NZ :NH3+ 169:sc= 0.0866 (180deg=0.0656) +USER MOD Single : L 153 SER OG : rot 180:sc= 0 +USER MOD Single : L 162 SER OG : rot 145:sc= 1.14 +USER MOD Single : L 164 THR OG1 : rot 170:sc= 0.209 +USER MOD Single : L 168 SER OG : rot 180:sc= 0 +USER MOD Single : L 169 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : L 171 SER OG : rot 180:sc= 0 +USER MOD Single : L 172 THR OG1 : rot -91:sc= 1.28 +USER MOD Single : L 173 TYR OH : rot -160:sc= 1.33 +USER MOD Single : L 174 SER OG : rot -130:sc= -0.0228 +USER MOD Single : L 175 MET CE :methyl -167:sc= -0.0317 (180deg=-0.254) +USER MOD Single : L 177 SER OG : rot 75:sc= 0.911 +USER MOD Single : L 178 THR OG1 : rot 180:sc= 0 +USER MOD Single : L 182 THR OG1 : rot 180:sc= -0.327 +USER MOD Single : L 183 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD Single : L 186 TYR OH : rot 26:sc= 0.00525 +USER MOD Single : L 191 SER OG : rot 180:sc= 0 +USER MOD Single : L 192 TYR OH : rot 31:sc= 0.167 +USER MOD Single : L 197 THR OG1 : rot -140:sc= 0 +USER MOD Single : L 200 THR OG1 : rot 100:sc= -0.866 +USER MOD Single : L 201 SER OG : rot -121:sc= 0.782 +USER MOD Single : L 202 THR OG1 : rot 180:sc= 0.00116 +USER MOD Single : L 203 SER OG : rot 180:sc= 0 +USER MOD Single : L 207 LYS NZ :NH3+ 180:sc= 0 (180deg=0) +USER MOD ----------------------------------------------------------------- +ATOM 1 N ILE L 2 27.234 12.955 59.573 1.00 0.00 N +ATOM 2 CA ILE L 2 26.259 11.993 59.062 1.00 0.00 C +ATOM 3 C ILE L 2 26.060 12.005 57.544 1.00 0.00 C +ATOM 4 O ILE L 2 25.651 12.995 56.933 1.00 0.00 O +ATOM 5 CB ILE L 2 24.841 12.193 59.715 1.00 0.00 C +ATOM 6 CG1 ILE L 2 24.902 12.121 61.236 1.00 0.00 C +ATOM 7 CG2 ILE L 2 23.911 11.073 59.220 1.00 0.00 C +ATOM 8 CD1 ILE L 2 23.545 12.113 61.966 1.00 0.00 C +ATOM 0 HA ILE L 2 26.651 11.140 59.306 1.00 0.00 H new +ATOM 0 HB ILE L 2 24.514 13.070 59.461 1.00 0.00 H new +ATOM 0 HG12 ILE L 2 25.388 11.319 61.485 1.00 0.00 H new +ATOM 0 HG13 ILE L 2 25.418 12.877 61.558 1.00 0.00 H new +ATOM 0 HG21 ILE L 2 23.032 11.184 59.615 1.00 0.00 H new +ATOM 0 HG22 ILE L 2 23.838 11.116 58.254 1.00 0.00 H new +ATOM 0 HG23 ILE L 2 24.275 10.212 59.479 1.00 0.00 H new +ATOM 0 HD11 ILE L 2 23.693 12.066 62.924 1.00 0.00 H new +ATOM 0 HD12 ILE L 2 23.059 12.925 61.754 1.00 0.00 H new +ATOM 0 HD13 ILE L 2 23.028 11.343 61.681 1.00 0.00 H new +ATOM 19 N GLU L 3 26.356 10.834 56.971 1.00 0.00 N +ATOM 20 CA GLU L 3 26.153 10.534 55.561 1.00 0.00 C +ATOM 21 C GLU L 3 24.822 9.815 55.333 1.00 0.00 C +ATOM 22 O GLU L 3 24.380 9.039 56.183 1.00 0.00 O +ATOM 23 CB GLU L 3 27.273 9.637 55.043 1.00 0.00 C +ATOM 24 CG GLU L 3 28.642 10.264 54.767 1.00 0.00 C +ATOM 25 CD GLU L 3 29.343 10.908 55.964 1.00 0.00 C +ATOM 26 OE1 GLU L 3 29.816 10.186 56.849 1.00 0.00 O +ATOM 27 OE2 GLU L 3 29.416 12.140 55.998 1.00 0.00 O +ATOM 0 H GLU L 3 26.691 10.175 57.411 1.00 0.00 H new +ATOM 0 HA GLU L 3 26.149 11.379 55.085 1.00 0.00 H new +ATOM 0 HB2 GLU L 3 27.400 8.922 55.686 1.00 0.00 H new +ATOM 0 HB3 GLU L 3 26.965 9.226 54.220 1.00 0.00 H new +ATOM 0 HG2 GLU L 3 29.224 9.578 54.406 1.00 0.00 H new +ATOM 0 HG3 GLU L 3 28.535 10.938 54.077 1.00 0.00 H new +ATOM 34 N LEU L 4 24.141 10.076 54.206 1.00 0.00 N +ATOM 35 CA LEU L 4 22.930 9.343 53.850 1.00 0.00 C +ATOM 36 C LEU L 4 23.070 8.776 52.448 1.00 0.00 C +ATOM 37 O LEU L 4 23.296 9.529 51.505 1.00 0.00 O +ATOM 38 CB LEU L 4 21.699 10.244 53.887 1.00 0.00 C +ATOM 39 CG LEU L 4 21.071 10.682 55.213 1.00 0.00 C +ATOM 40 CD1 LEU L 4 19.678 11.177 54.902 1.00 0.00 C +ATOM 41 CD2 LEU L 4 20.870 9.547 56.180 1.00 0.00 C +ATOM 0 H LEU L 4 24.371 10.678 53.636 1.00 0.00 H new +ATOM 0 HA LEU L 4 22.816 8.631 54.499 1.00 0.00 H new +ATOM 0 HB2 LEU L 4 21.926 11.052 53.401 1.00 0.00 H new +ATOM 0 HB3 LEU L 4 21.005 9.794 53.381 1.00 0.00 H new +ATOM 0 HG LEU L 4 21.666 11.339 55.608 1.00 0.00 H new +ATOM 0 HD11 LEU L 4 19.246 11.465 55.722 1.00 0.00 H new +ATOM 0 HD12 LEU L 4 19.730 11.924 54.285 1.00 0.00 H new +ATOM 0 HD13 LEU L 4 19.162 10.461 54.499 1.00 0.00 H new +ATOM 0 HD21 LEU L 4 20.471 9.885 56.997 1.00 0.00 H new +ATOM 0 HD22 LEU L 4 20.283 8.884 55.784 1.00 0.00 H new +ATOM 0 HD23 LEU L 4 21.726 9.139 56.383 1.00 0.00 H new +ATOM 53 N THR L 5 22.950 7.450 52.286 1.00 0.00 N +ATOM 54 CA THR L 5 23.134 6.780 50.996 1.00 0.00 C +ATOM 55 C THR L 5 21.809 6.424 50.310 1.00 0.00 C +ATOM 56 O THR L 5 21.113 5.499 50.739 1.00 0.00 O +ATOM 57 CB THR L 5 23.968 5.478 51.193 1.00 0.00 C +ATOM 58 OG1 THR L 5 25.081 5.798 52.016 1.00 0.00 O +ATOM 59 CG2 THR L 5 24.486 4.909 49.878 1.00 0.00 C +ATOM 0 H THR L 5 22.758 6.913 52.930 1.00 0.00 H new +ATOM 0 HA THR L 5 23.601 7.407 50.421 1.00 0.00 H new +ATOM 0 HB THR L 5 23.393 4.807 51.594 1.00 0.00 H new +ATOM 0 HG1 THR L 5 25.546 5.110 52.138 1.00 0.00 H new +ATOM 0 HG21 THR L 5 24.997 4.103 50.053 1.00 0.00 H new +ATOM 0 HG22 THR L 5 23.737 4.698 49.299 1.00 0.00 H new +ATOM 0 HG23 THR L 5 25.055 5.564 49.444 1.00 0.00 H new +ATOM 67 N GLN L 6 21.445 7.133 49.227 1.00 0.00 N +ATOM 68 CA GLN L 6 20.199 6.852 48.510 1.00 0.00 C +ATOM 69 C GLN L 6 20.353 5.991 47.247 1.00 0.00 C +ATOM 70 O GLN L 6 21.298 6.138 46.463 1.00 0.00 O +ATOM 71 CB GLN L 6 19.531 8.184 48.148 1.00 0.00 C +ATOM 72 CG GLN L 6 18.124 8.090 47.560 1.00 0.00 C +ATOM 73 CD GLN L 6 17.345 9.395 47.569 1.00 0.00 C +ATOM 74 OE1 GLN L 6 17.766 10.398 48.139 1.00 0.00 O +ATOM 75 NE2 GLN L 6 16.183 9.461 46.924 1.00 0.00 N +ATOM 0 H GLN L 6 21.908 7.778 48.897 1.00 0.00 H new +ATOM 0 HA GLN L 6 19.653 6.322 49.112 1.00 0.00 H new +ATOM 0 HB2 GLN L 6 19.493 8.734 48.946 1.00 0.00 H new +ATOM 0 HB3 GLN L 6 20.098 8.647 47.512 1.00 0.00 H new +ATOM 0 HG2 GLN L 6 18.189 7.772 46.646 1.00 0.00 H new +ATOM 0 HG3 GLN L 6 17.623 7.424 48.057 1.00 0.00 H new +ATOM 0 HE21 GLN L 6 15.875 8.767 46.520 1.00 0.00 H new +ATOM 0 HE22 GLN L 6 15.740 10.198 46.911 1.00 0.00 H new +ATOM 84 N SER L 7 19.375 5.087 47.079 1.00 0.00 N +ATOM 85 CA SER L 7 19.284 4.155 45.963 1.00 0.00 C +ATOM 86 C SER L 7 17.816 3.952 45.559 1.00 0.00 C +ATOM 87 O SER L 7 16.958 3.960 46.431 1.00 0.00 O +ATOM 88 CB SER L 7 19.890 2.814 46.365 1.00 0.00 C +ATOM 89 OG SER L 7 19.893 1.904 45.270 1.00 0.00 O +ATOM 0 H SER L 7 18.726 5.004 47.637 1.00 0.00 H new +ATOM 0 HA SER L 7 19.772 4.521 45.209 1.00 0.00 H new +ATOM 0 HB2 SER L 7 20.797 2.947 46.681 1.00 0.00 H new +ATOM 0 HB3 SER L 7 19.386 2.436 47.102 1.00 0.00 H new +ATOM 0 HG SER L 7 20.231 1.174 45.513 1.00 0.00 H new +ATOM 95 N PRO L 8 17.428 3.800 44.282 1.00 0.00 N +ATOM 96 CA PRO L 8 18.280 4.022 43.124 1.00 0.00 C +ATOM 97 C PRO L 8 18.515 5.500 42.836 1.00 0.00 C +ATOM 98 O PRO L 8 17.837 6.388 43.340 1.00 0.00 O +ATOM 99 CB PRO L 8 17.550 3.291 42.013 1.00 0.00 C +ATOM 100 CG PRO L 8 16.108 3.609 42.350 1.00 0.00 C +ATOM 101 CD PRO L 8 16.096 3.361 43.863 1.00 0.00 C +ATOM 0 HA PRO L 8 19.183 3.690 43.248 1.00 0.00 H new +ATOM 0 HB2 PRO L 8 17.801 3.616 41.134 1.00 0.00 H new +ATOM 0 HB3 PRO L 8 17.727 2.337 42.024 1.00 0.00 H new +ATOM 0 HG2 PRO L 8 15.872 4.523 42.127 1.00 0.00 H new +ATOM 0 HG3 PRO L 8 15.486 3.033 41.879 1.00 0.00 H new +ATOM 0 HD2 PRO L 8 15.396 3.868 44.304 1.00 0.00 H new +ATOM 0 HD3 PRO L 8 15.944 2.426 44.072 1.00 0.00 H new +ATOM 109 N SER L 9 19.547 5.744 42.052 1.00 0.00 N +ATOM 110 CA SER L 9 19.881 7.060 41.544 1.00 0.00 C +ATOM 111 C SER L 9 18.826 7.615 40.586 1.00 0.00 C +ATOM 112 O SER L 9 18.608 8.816 40.489 1.00 0.00 O +ATOM 113 CB SER L 9 21.243 6.910 40.874 1.00 0.00 C +ATOM 114 OG SER L 9 21.572 7.983 40.007 1.00 0.00 O +ATOM 0 H SER L 9 20.090 5.130 41.792 1.00 0.00 H new +ATOM 0 HA SER L 9 19.909 7.708 42.265 1.00 0.00 H new +ATOM 0 HB2 SER L 9 21.926 6.837 41.559 1.00 0.00 H new +ATOM 0 HB3 SER L 9 21.257 6.081 40.370 1.00 0.00 H new +ATOM 0 HG SER L 9 22.329 7.848 39.669 1.00 0.00 H new +ATOM 120 N SER L 10 18.192 6.716 39.839 1.00 0.00 N +ATOM 121 CA SER L 10 17.155 7.028 38.868 1.00 0.00 C +ATOM 122 C SER L 10 16.340 5.767 38.623 1.00 0.00 C +ATOM 123 O SER L 10 16.828 4.640 38.715 1.00 0.00 O +ATOM 124 CB SER L 10 17.756 7.498 37.536 1.00 0.00 C +ATOM 125 OG SER L 10 18.568 6.499 36.930 1.00 0.00 O +ATOM 0 H SER L 10 18.363 5.875 39.888 1.00 0.00 H new +ATOM 0 HA SER L 10 16.603 7.744 39.219 1.00 0.00 H new +ATOM 0 HB2 SER L 10 17.040 7.743 36.929 1.00 0.00 H new +ATOM 0 HB3 SER L 10 18.286 8.296 37.686 1.00 0.00 H new +ATOM 0 HG SER L 10 18.877 6.790 36.205 1.00 0.00 H new +ATOM 131 N LEU L 11 15.077 5.970 38.262 1.00 0.00 N +ATOM 132 CA LEU L 11 14.137 4.877 38.088 1.00 0.00 C +ATOM 133 C LEU L 11 13.085 5.193 37.037 1.00 0.00 C +ATOM 134 O LEU L 11 12.788 6.346 36.754 1.00 0.00 O +ATOM 135 CB LEU L 11 13.555 4.634 39.483 1.00 0.00 C +ATOM 136 CG LEU L 11 12.386 3.738 39.870 1.00 0.00 C +ATOM 137 CD1 LEU L 11 12.350 2.426 39.121 1.00 0.00 C +ATOM 138 CD2 LEU L 11 12.551 3.460 41.345 1.00 0.00 C +ATOM 0 H LEU L 11 14.743 6.748 38.112 1.00 0.00 H new +ATOM 0 HA LEU L 11 14.562 4.074 37.748 1.00 0.00 H new +ATOM 0 HB2 LEU L 11 14.301 4.320 40.017 1.00 0.00 H new +ATOM 0 HB3 LEU L 11 13.319 5.514 39.815 1.00 0.00 H new +ATOM 0 HG LEU L 11 11.556 4.189 39.649 1.00 0.00 H new +ATOM 0 HD11 LEU L 11 11.585 1.907 39.414 1.00 0.00 H new +ATOM 0 HD12 LEU L 11 12.278 2.598 38.169 1.00 0.00 H new +ATOM 0 HD13 LEU L 11 13.164 1.930 39.298 1.00 0.00 H new +ATOM 0 HD21 LEU L 11 11.829 2.889 41.650 1.00 0.00 H new +ATOM 0 HD22 LEU L 11 13.400 3.016 41.498 1.00 0.00 H new +ATOM 0 HD23 LEU L 11 12.531 4.296 41.836 1.00 0.00 H new +ATOM 150 N SER L 12 12.555 4.132 36.432 1.00 0.00 N +ATOM 151 CA SER L 12 11.487 4.198 35.450 1.00 0.00 C +ATOM 152 C SER L 12 10.442 3.168 35.856 1.00 0.00 C +ATOM 153 O SER L 12 10.704 1.964 35.880 1.00 0.00 O +ATOM 154 CB SER L 12 12.019 3.868 34.067 1.00 0.00 C +ATOM 155 OG SER L 12 10.954 3.728 33.140 1.00 0.00 O +ATOM 0 H SER L 12 12.819 3.329 36.590 1.00 0.00 H new +ATOM 0 HA SER L 12 11.108 5.090 35.420 1.00 0.00 H new +ATOM 0 HB2 SER L 12 12.621 4.569 33.771 1.00 0.00 H new +ATOM 0 HB3 SER L 12 12.534 3.047 34.101 1.00 0.00 H new +ATOM 0 HG SER L 12 10.937 4.395 32.629 1.00 0.00 H new +ATOM 161 N ALA L 13 9.238 3.640 36.181 1.00 0.00 N +ATOM 162 CA ALA L 13 8.183 2.759 36.652 1.00 0.00 C +ATOM 163 C ALA L 13 6.891 2.951 35.886 1.00 0.00 C +ATOM 164 O ALA L 13 6.594 4.051 35.426 1.00 0.00 O +ATOM 165 CB ALA L 13 7.906 3.025 38.122 1.00 0.00 C +ATOM 0 H ALA L 13 9.016 4.470 36.134 1.00 0.00 H new +ATOM 0 HA ALA L 13 8.493 1.850 36.514 1.00 0.00 H new +ATOM 0 HB1 ALA L 13 7.201 2.434 38.431 1.00 0.00 H new +ATOM 0 HB2 ALA L 13 8.712 2.864 38.638 1.00 0.00 H new +ATOM 0 HB3 ALA L 13 7.628 3.947 38.237 1.00 0.00 H new +ATOM 171 N SER L 14 6.112 1.877 35.746 1.00 0.00 N +ATOM 172 CA SER L 14 4.830 1.915 35.062 1.00 0.00 C +ATOM 173 C SER L 14 3.812 2.883 35.633 1.00 0.00 C +ATOM 174 O SER L 14 3.900 3.337 36.776 1.00 0.00 O +ATOM 175 CB SER L 14 4.219 0.541 35.079 1.00 0.00 C +ATOM 176 OG SER L 14 5.063 -0.371 34.401 1.00 0.00 O +ATOM 0 H SER L 14 6.320 1.100 36.051 1.00 0.00 H new +ATOM 0 HA SER L 14 5.034 2.229 34.167 1.00 0.00 H new +ATOM 0 HB2 SER L 14 4.084 0.250 35.994 1.00 0.00 H new +ATOM 0 HB3 SER L 14 3.346 0.561 34.656 1.00 0.00 H new +ATOM 0 HG SER L 14 4.717 -1.136 34.415 1.00 0.00 H new +ATOM 182 N LEU L 15 2.832 3.203 34.791 1.00 0.00 N +ATOM 183 CA LEU L 15 1.702 4.010 35.201 1.00 0.00 C +ATOM 184 C LEU L 15 0.810 3.085 36.033 1.00 0.00 C +ATOM 185 O LEU L 15 0.505 1.967 35.602 1.00 0.00 O +ATOM 186 CB LEU L 15 0.995 4.502 33.945 1.00 0.00 C +ATOM 187 CG LEU L 15 -0.250 5.357 34.088 1.00 0.00 C +ATOM 188 CD1 LEU L 15 0.121 6.666 34.750 1.00 0.00 C +ATOM 189 CD2 LEU L 15 -0.860 5.615 32.722 1.00 0.00 C +ATOM 0 H LEU L 15 2.809 2.956 33.968 1.00 0.00 H new +ATOM 0 HA LEU L 15 1.949 4.788 35.725 1.00 0.00 H new +ATOM 0 HB2 LEU L 15 1.639 5.008 33.426 1.00 0.00 H new +ATOM 0 HB3 LEU L 15 0.756 3.723 33.419 1.00 0.00 H new +ATOM 0 HG LEU L 15 -0.903 4.893 34.635 1.00 0.00 H new +ATOM 0 HD11 LEU L 15 -0.672 7.217 34.844 1.00 0.00 H new +ATOM 0 HD12 LEU L 15 0.498 6.490 35.626 1.00 0.00 H new +ATOM 0 HD13 LEU L 15 0.775 7.131 34.205 1.00 0.00 H new +ATOM 0 HD21 LEU L 15 -1.655 6.162 32.821 1.00 0.00 H new +ATOM 0 HD22 LEU L 15 -0.217 6.078 32.162 1.00 0.00 H new +ATOM 0 HD23 LEU L 15 -1.098 4.770 32.309 1.00 0.00 H new +ATOM 201 N GLY L 16 0.430 3.497 37.250 1.00 0.00 N +ATOM 202 CA GLY L 16 -0.406 2.675 38.116 1.00 0.00 C +ATOM 203 C GLY L 16 0.388 1.620 38.889 1.00 0.00 C +ATOM 204 O GLY L 16 -0.189 0.759 39.563 1.00 0.00 O +ATOM 0 H GLY L 16 0.651 4.256 37.589 1.00 0.00 H new +ATOM 0 HA2 GLY L 16 -0.872 3.247 38.746 1.00 0.00 H new +ATOM 0 HA3 GLY L 16 -1.083 2.234 37.579 1.00 0.00 H new +ATOM 208 N GLY L 17 1.726 1.711 38.811 1.00 0.00 N +ATOM 209 CA GLY L 17 2.625 0.763 39.448 1.00 0.00 C +ATOM 210 C GLY L 17 3.269 1.308 40.706 1.00 0.00 C +ATOM 211 O GLY L 17 2.898 2.357 41.224 1.00 0.00 O +ATOM 0 H GLY L 17 2.131 2.335 38.380 1.00 0.00 H new +ATOM 0 HA2 GLY L 17 2.133 -0.044 39.666 1.00 0.00 H new +ATOM 0 HA3 GLY L 17 3.319 0.511 38.819 1.00 0.00 H new +ATOM 215 N LYS L 18 4.281 0.593 41.188 1.00 0.00 N +ATOM 216 CA LYS L 18 4.958 0.961 42.418 1.00 0.00 C +ATOM 217 C LYS L 18 6.461 1.222 42.244 1.00 0.00 C +ATOM 218 O LYS L 18 7.109 0.852 41.260 1.00 0.00 O +ATOM 219 CB LYS L 18 4.703 -0.160 43.439 1.00 0.00 C +ATOM 220 CG LYS L 18 5.002 0.181 44.904 1.00 0.00 C +ATOM 221 CD LYS L 18 4.754 -1.010 45.813 1.00 0.00 C +ATOM 222 CE LYS L 18 5.082 -0.667 47.255 1.00 0.00 C +ATOM 223 NZ LYS L 18 4.841 -1.834 48.077 1.00 0.00 N +ATOM 0 H LYS L 18 4.591 -0.115 40.811 1.00 0.00 H new +ATOM 0 HA LYS L 18 4.597 1.807 42.727 1.00 0.00 H new +ATOM 0 HB2 LYS L 18 3.773 -0.429 43.372 1.00 0.00 H new +ATOM 0 HB3 LYS L 18 5.239 -0.929 43.189 1.00 0.00 H new +ATOM 0 HG2 LYS L 18 5.925 0.468 44.989 1.00 0.00 H new +ATOM 0 HG3 LYS L 18 4.446 0.925 45.184 1.00 0.00 H new +ATOM 0 HD2 LYS L 18 3.827 -1.286 45.745 1.00 0.00 H new +ATOM 0 HD3 LYS L 18 5.296 -1.761 45.524 1.00 0.00 H new +ATOM 0 HE2 LYS L 18 6.008 -0.387 47.332 1.00 0.00 H new +ATOM 0 HE3 LYS L 18 4.535 0.075 47.557 1.00 0.00 H new +ATOM 0 HZ1 LYS L 18 5.030 -1.644 48.926 1.00 0.00 H new +ATOM 0 HZ2 LYS L 18 3.986 -2.073 48.010 1.00 0.00 H new +ATOM 0 HZ3 LYS L 18 5.358 -2.504 47.801 1.00 0.00 H new +ATOM 237 N VAL L 19 6.991 1.906 43.262 1.00 0.00 N +ATOM 238 CA VAL L 19 8.376 2.337 43.354 1.00 0.00 C +ATOM 239 C VAL L 19 8.831 2.362 44.812 1.00 0.00 C +ATOM 240 O VAL L 19 8.093 2.784 45.698 1.00 0.00 O +ATOM 241 CB VAL L 19 8.495 3.751 42.655 1.00 0.00 C +ATOM 242 CG1 VAL L 19 7.333 4.643 43.028 1.00 0.00 C +ATOM 243 CG2 VAL L 19 9.713 4.515 43.136 1.00 0.00 C +ATOM 0 H VAL L 19 6.526 2.139 43.947 1.00 0.00 H new +ATOM 0 HA VAL L 19 8.964 1.715 42.898 1.00 0.00 H new +ATOM 0 HB VAL L 19 8.533 3.562 41.704 1.00 0.00 H new +ATOM 0 HG11 VAL L 19 7.430 5.502 42.587 1.00 0.00 H new +ATOM 0 HG12 VAL L 19 6.503 4.228 42.747 1.00 0.00 H new +ATOM 0 HG13 VAL L 19 7.320 4.773 43.989 1.00 0.00 H new +ATOM 0 HG21 VAL L 19 9.754 5.374 42.688 1.00 0.00 H new +ATOM 0 HG22 VAL L 19 9.651 4.653 44.094 1.00 0.00 H new +ATOM 0 HG23 VAL L 19 10.514 4.007 42.934 1.00 0.00 H new +ATOM 253 N THR L 20 10.041 1.868 45.082 1.00 0.00 N +ATOM 254 CA THR L 20 10.608 1.937 46.414 1.00 0.00 C +ATOM 255 C THR L 20 12.026 2.503 46.332 1.00 0.00 C +ATOM 256 O THR L 20 12.891 2.059 45.567 1.00 0.00 O +ATOM 257 CB THR L 20 10.641 0.548 47.075 1.00 0.00 C +ATOM 258 OG1 THR L 20 9.333 -0.005 46.978 1.00 0.00 O +ATOM 259 CG2 THR L 20 11.038 0.623 48.552 1.00 0.00 C +ATOM 0 H THR L 20 10.546 1.488 44.499 1.00 0.00 H new +ATOM 0 HA THR L 20 10.051 2.517 46.957 1.00 0.00 H new +ATOM 0 HB THR L 20 11.302 0.001 46.622 1.00 0.00 H new +ATOM 0 HG1 THR L 20 9.324 -0.767 47.332 1.00 0.00 H new +ATOM 0 HG21 THR L 20 11.047 -0.270 48.931 1.00 0.00 H new +ATOM 0 HG22 THR L 20 11.921 1.016 48.630 1.00 0.00 H new +ATOM 0 HG23 THR L 20 10.397 1.171 49.032 1.00 0.00 H new +ATOM 267 N ILE L 21 12.212 3.563 47.123 1.00 0.00 N +ATOM 268 CA ILE L 21 13.481 4.256 47.260 1.00 0.00 C +ATOM 269 C ILE L 21 14.000 3.992 48.670 1.00 0.00 C +ATOM 270 O ILE L 21 13.263 4.036 49.655 1.00 0.00 O +ATOM 271 CB ILE L 21 13.275 5.784 47.018 1.00 0.00 C +ATOM 272 CG1 ILE L 21 12.789 6.052 45.593 1.00 0.00 C +ATOM 273 CG2 ILE L 21 14.596 6.513 47.246 1.00 0.00 C +ATOM 274 CD1 ILE L 21 12.207 7.459 45.356 1.00 0.00 C +ATOM 0 H ILE L 21 11.584 3.902 47.604 1.00 0.00 H new +ATOM 0 HA ILE L 21 14.124 3.938 46.607 1.00 0.00 H new +ATOM 0 HB ILE L 21 12.603 6.106 47.638 1.00 0.00 H new +ATOM 0 HG12 ILE L 21 13.530 5.916 44.982 1.00 0.00 H new +ATOM 0 HG13 ILE L 21 12.112 5.395 45.368 1.00 0.00 H new +ATOM 0 HG21 ILE L 21 14.471 7.463 47.096 1.00 0.00 H new +ATOM 0 HG22 ILE L 21 14.894 6.366 48.157 1.00 0.00 H new +ATOM 0 HG23 ILE L 21 15.264 6.174 46.629 1.00 0.00 H new +ATOM 0 HD11 ILE L 21 11.925 7.541 44.431 1.00 0.00 H new +ATOM 0 HD12 ILE L 21 11.444 7.596 45.939 1.00 0.00 H new +ATOM 0 HD13 ILE L 21 12.885 8.126 45.548 1.00 0.00 H new +ATOM 286 N THR L 22 15.295 3.689 48.755 1.00 0.00 N +ATOM 287 CA THR L 22 15.940 3.463 50.031 1.00 0.00 C +ATOM 288 C THR L 22 16.979 4.520 50.386 1.00 0.00 C +ATOM 289 O THR L 22 17.615 5.132 49.531 1.00 0.00 O +ATOM 290 CB THR L 22 16.616 2.057 50.052 1.00 0.00 C +ATOM 291 OG1 THR L 22 17.612 2.012 49.041 1.00 0.00 O +ATOM 292 CG2 THR L 22 15.602 0.953 49.841 1.00 0.00 C +ATOM 0 H THR L 22 15.816 3.611 48.075 1.00 0.00 H new +ATOM 0 HA THR L 22 15.237 3.517 50.698 1.00 0.00 H new +ATOM 0 HB THR L 22 17.020 1.916 50.922 1.00 0.00 H new +ATOM 0 HG1 THR L 22 17.983 1.258 49.046 1.00 0.00 H new +ATOM 0 HG21 THR L 22 16.051 0.093 49.859 1.00 0.00 H new +ATOM 0 HG22 THR L 22 14.937 0.985 50.546 1.00 0.00 H new +ATOM 0 HG23 THR L 22 15.167 1.072 48.982 1.00 0.00 H new +ATOM 300 N CYS L 23 17.073 4.785 51.690 1.00 0.00 N +ATOM 301 CA CYS L 23 18.138 5.590 52.269 1.00 0.00 C +ATOM 302 C CYS L 23 18.727 4.846 53.460 1.00 0.00 C +ATOM 303 O CYS L 23 18.033 4.202 54.248 1.00 0.00 O +ATOM 304 CB CYS L 23 17.628 6.947 52.733 1.00 0.00 C +ATOM 305 SG CYS L 23 17.740 8.101 51.349 1.00 0.00 S +ATOM 0 H CYS L 23 16.508 4.495 52.269 1.00 0.00 H new +ATOM 0 HA CYS L 23 18.811 5.739 51.587 1.00 0.00 H new +ATOM 0 HB2 CYS L 23 16.711 6.876 53.040 1.00 0.00 H new +ATOM 0 HB3 CYS L 23 18.154 7.267 53.483 1.00 0.00 H new +ATOM 310 N LYS L 24 20.053 4.919 53.528 1.00 0.00 N +ATOM 311 CA LYS L 24 20.837 4.275 54.561 1.00 0.00 C +ATOM 312 C LYS L 24 21.740 5.310 55.223 1.00 0.00 C +ATOM 313 O LYS L 24 22.719 5.805 54.657 1.00 0.00 O +ATOM 314 CB LYS L 24 21.668 3.157 53.929 1.00 0.00 C +ATOM 315 CG LYS L 24 22.816 2.564 54.762 1.00 0.00 C +ATOM 316 CD LYS L 24 22.418 1.424 55.677 1.00 0.00 C +ATOM 317 CE LYS L 24 23.041 0.149 55.140 1.00 0.00 C +ATOM 318 NZ LYS L 24 22.606 -1.004 55.905 1.00 0.00 N +ATOM 0 H LYS L 24 20.528 5.356 52.959 1.00 0.00 H new +ATOM 0 HA LYS L 24 20.257 3.891 55.237 1.00 0.00 H new +ATOM 0 HB2 LYS L 24 21.066 2.434 53.693 1.00 0.00 H new +ATOM 0 HB3 LYS L 24 22.043 3.495 53.101 1.00 0.00 H new +ATOM 0 HG2 LYS L 24 23.508 2.251 54.158 1.00 0.00 H new +ATOM 0 HG3 LYS L 24 23.207 3.271 55.299 1.00 0.00 H new +ATOM 0 HD2 LYS L 24 22.722 1.594 56.582 1.00 0.00 H new +ATOM 0 HD3 LYS L 24 21.452 1.340 55.713 1.00 0.00 H new +ATOM 0 HE2 LYS L 24 22.798 0.034 54.208 1.00 0.00 H new +ATOM 0 HE3 LYS L 24 24.008 0.218 55.174 1.00 0.00 H new +ATOM 0 HZ1 LYS L 24 22.785 -1.747 55.450 1.00 0.00 H new +ATOM 0 HZ2 LYS L 24 23.036 -1.023 56.684 1.00 0.00 H new +ATOM 0 HZ3 LYS L 24 21.730 -0.950 56.051 1.00 0.00 H new +ATOM 332 N ALA L 25 21.365 5.638 56.457 1.00 0.00 N +ATOM 333 CA ALA L 25 22.138 6.535 57.295 1.00 0.00 C +ATOM 334 C ALA L 25 23.428 5.891 57.780 1.00 0.00 C +ATOM 335 O ALA L 25 23.501 4.672 57.927 1.00 0.00 O +ATOM 336 CB ALA L 25 21.336 6.934 58.515 1.00 0.00 C +ATOM 0 H ALA L 25 20.649 5.342 56.830 1.00 0.00 H new +ATOM 0 HA ALA L 25 22.352 7.309 56.751 1.00 0.00 H new +ATOM 0 HB1 ALA L 25 21.863 7.533 59.067 1.00 0.00 H new +ATOM 0 HB2 ALA L 25 20.523 7.383 58.235 1.00 0.00 H new +ATOM 0 HB3 ALA L 25 21.107 6.142 59.026 1.00 0.00 H new +ATOM 342 N SER L 26 24.454 6.708 58.026 1.00 0.00 N +ATOM 343 CA SER L 26 25.727 6.220 58.542 1.00 0.00 C +ATOM 344 C SER L 26 25.714 5.848 60.035 1.00 0.00 C +ATOM 345 O SER L 26 26.526 5.041 60.491 1.00 0.00 O +ATOM 346 CB SER L 26 26.790 7.289 58.256 1.00 0.00 C +ATOM 347 OG SER L 26 26.331 8.569 58.659 1.00 0.00 O +ATOM 0 H SER L 26 24.428 7.558 57.898 1.00 0.00 H new +ATOM 0 HA SER L 26 25.927 5.386 58.088 1.00 0.00 H new +ATOM 0 HB2 SER L 26 27.610 7.071 58.726 1.00 0.00 H new +ATOM 0 HB3 SER L 26 27.000 7.298 57.309 1.00 0.00 H new +ATOM 0 HG SER L 26 26.849 8.882 59.242 1.00 0.00 H new +ATOM 353 N GLN L 27 24.773 6.434 60.793 1.00 0.00 N +ATOM 354 CA GLN L 27 24.594 6.224 62.234 1.00 0.00 C +ATOM 355 C GLN L 27 23.103 6.031 62.535 1.00 0.00 C +ATOM 356 O GLN L 27 22.297 6.258 61.626 1.00 0.00 O +ATOM 357 CB GLN L 27 25.098 7.447 63.003 1.00 0.00 C +ATOM 358 CG GLN L 27 26.582 7.752 62.830 1.00 0.00 C +ATOM 359 CD GLN L 27 26.984 9.147 63.274 1.00 0.00 C +ATOM 360 OE1 GLN L 27 26.360 9.763 64.137 1.00 0.00 O +ATOM 361 NE2 GLN L 27 28.048 9.684 62.684 1.00 0.00 N +ATOM 0 H GLN L 27 24.201 6.986 60.465 1.00 0.00 H new +ATOM 0 HA GLN L 27 25.095 5.439 62.506 1.00 0.00 H new +ATOM 0 HB2 GLN L 27 24.588 8.222 62.721 1.00 0.00 H new +ATOM 0 HB3 GLN L 27 24.917 7.316 63.947 1.00 0.00 H new +ATOM 0 HG2 GLN L 27 27.097 7.102 63.333 1.00 0.00 H new +ATOM 0 HG3 GLN L 27 26.819 7.640 61.896 1.00 0.00 H new +ATOM 0 HE21 GLN L 27 28.475 9.242 62.082 1.00 0.00 H new +ATOM 0 HE22 GLN L 27 28.309 10.473 62.904 1.00 0.00 H new +ATOM 370 N ASP L 28 22.654 5.610 63.740 1.00 0.00 N +ATOM 371 CA ASP L 28 21.218 5.556 64.042 1.00 0.00 C +ATOM 372 C ASP L 28 20.762 7.012 64.041 1.00 0.00 C +ATOM 373 O ASP L 28 21.398 7.891 64.635 1.00 0.00 O +ATOM 374 CB ASP L 28 20.926 4.921 65.437 1.00 0.00 C +ATOM 375 CG ASP L 28 19.454 4.724 65.873 1.00 0.00 C +ATOM 376 OD1 ASP L 28 18.537 4.968 65.094 1.00 0.00 O +ATOM 377 OD2 ASP L 28 19.201 4.331 67.018 1.00 0.00 O +ATOM 0 H ASP L 28 23.165 5.356 64.384 1.00 0.00 H new +ATOM 0 HA ASP L 28 20.754 5.005 63.393 1.00 0.00 H new +ATOM 0 HB2 ASP L 28 21.358 4.053 65.461 1.00 0.00 H new +ATOM 0 HB3 ASP L 28 21.360 5.472 66.107 1.00 0.00 H new +ATOM 382 N ILE L 29 19.728 7.279 63.238 1.00 0.00 N +ATOM 383 CA ILE L 29 19.170 8.621 63.179 1.00 0.00 C +ATOM 384 C ILE L 29 17.795 8.681 63.838 1.00 0.00 C +ATOM 385 O ILE L 29 17.066 9.660 63.687 1.00 0.00 O +ATOM 386 CB ILE L 29 19.049 9.162 61.709 1.00 0.00 C +ATOM 387 CG1 ILE L 29 18.300 8.209 60.808 1.00 0.00 C +ATOM 388 CG2 ILE L 29 20.450 9.428 61.183 1.00 0.00 C +ATOM 389 CD1 ILE L 29 17.712 8.932 59.587 1.00 0.00 C +ATOM 0 H ILE L 29 19.344 6.703 62.728 1.00 0.00 H new +ATOM 0 HA ILE L 29 19.792 9.185 63.664 1.00 0.00 H new +ATOM 0 HB ILE L 29 18.533 9.983 61.716 1.00 0.00 H new +ATOM 0 HG12 ILE L 29 18.898 7.505 60.512 1.00 0.00 H new +ATOM 0 HG13 ILE L 29 17.586 7.783 61.308 1.00 0.00 H new +ATOM 0 HG21 ILE L 29 20.396 9.763 60.274 1.00 0.00 H new +ATOM 0 HG22 ILE L 29 20.887 10.087 61.745 1.00 0.00 H new +ATOM 0 HG23 ILE L 29 20.962 8.604 61.193 1.00 0.00 H new +ATOM 0 HD11 ILE L 29 17.239 8.294 59.030 1.00 0.00 H new +ATOM 0 HD12 ILE L 29 17.097 9.621 59.884 1.00 0.00 H new +ATOM 0 HD13 ILE L 29 18.429 9.338 59.075 1.00 0.00 H new +ATOM 401 N LYS L 30 17.419 7.601 64.546 1.00 0.00 N +ATOM 402 CA LYS L 30 16.234 7.514 65.406 1.00 0.00 C +ATOM 403 C LYS L 30 14.896 7.954 64.825 1.00 0.00 C +ATOM 404 O LYS L 30 14.104 8.655 65.461 1.00 0.00 O +ATOM 405 CB LYS L 30 16.480 8.317 66.705 1.00 0.00 C +ATOM 406 CG LYS L 30 17.381 7.736 67.781 1.00 0.00 C +ATOM 407 CD LYS L 30 18.850 7.959 67.516 1.00 0.00 C +ATOM 408 CE LYS L 30 19.628 7.617 68.778 1.00 0.00 C +ATOM 409 NZ LYS L 30 20.791 6.818 68.449 1.00 0.00 N +ATOM 0 H LYS L 30 17.871 6.870 64.534 1.00 0.00 H new +ATOM 0 HA LYS L 30 16.136 6.559 65.547 1.00 0.00 H new +ATOM 0 HB2 LYS L 30 16.848 9.177 66.450 1.00 0.00 H new +ATOM 0 HB3 LYS L 30 15.615 8.487 67.110 1.00 0.00 H new +ATOM 0 HG2 LYS L 30 17.150 8.132 68.636 1.00 0.00 H new +ATOM 0 HG3 LYS L 30 17.213 6.783 67.855 1.00 0.00 H new +ATOM 0 HD2 LYS L 30 19.147 7.405 66.777 1.00 0.00 H new +ATOM 0 HD3 LYS L 30 19.010 8.881 67.261 1.00 0.00 H new +ATOM 0 HE2 LYS L 30 19.904 8.432 69.227 1.00 0.00 H new +ATOM 0 HE3 LYS L 30 19.058 7.132 69.395 1.00 0.00 H new +ATOM 0 HZ1 LYS L 30 21.292 6.709 69.176 1.00 0.00 H new +ATOM 0 HZ2 LYS L 30 20.529 6.022 68.148 1.00 0.00 H new +ATOM 0 HZ3 LYS L 30 21.267 7.231 67.820 1.00 0.00 H new +ATOM 423 N LYS L 31 14.666 7.524 63.579 1.00 0.00 N +ATOM 424 CA LYS L 31 13.480 7.825 62.777 1.00 0.00 C +ATOM 425 C LYS L 31 13.302 9.275 62.351 1.00 0.00 C +ATOM 426 O LYS L 31 12.273 9.631 61.777 1.00 0.00 O +ATOM 427 CB LYS L 31 12.194 7.373 63.505 1.00 0.00 C +ATOM 428 CG LYS L 31 12.092 5.866 63.662 1.00 0.00 C +ATOM 429 CD LYS L 31 10.681 5.508 64.043 1.00 0.00 C +ATOM 430 CE LYS L 31 10.545 4.000 64.092 1.00 0.00 C +ATOM 431 NZ LYS L 31 9.143 3.628 64.119 1.00 0.00 N +ATOM 0 H LYS L 31 15.227 7.024 63.161 1.00 0.00 H new +ATOM 0 HA LYS L 31 13.633 7.323 61.961 1.00 0.00 H new +ATOM 0 HB2 LYS L 31 12.164 7.786 64.382 1.00 0.00 H new +ATOM 0 HB3 LYS L 31 11.422 7.694 63.014 1.00 0.00 H new +ATOM 0 HG2 LYS L 31 12.337 5.425 62.833 1.00 0.00 H new +ATOM 0 HG3 LYS L 31 12.711 5.557 64.342 1.00 0.00 H new +ATOM 0 HD2 LYS L 31 10.460 5.892 64.906 1.00 0.00 H new +ATOM 0 HD3 LYS L 31 10.057 5.879 63.400 1.00 0.00 H new +ATOM 0 HE2 LYS L 31 10.978 3.604 63.320 1.00 0.00 H new +ATOM 0 HE3 LYS L 31 10.995 3.653 64.878 1.00 0.00 H new +ATOM 0 HZ1 LYS L 31 9.071 2.741 64.148 1.00 0.00 H new +ATOM 0 HZ2 LYS L 31 8.756 3.980 64.839 1.00 0.00 H new +ATOM 0 HZ3 LYS L 31 8.740 3.934 63.387 1.00 0.00 H new +ATOM 445 N TYR L 32 14.312 10.130 62.578 1.00 0.00 N +ATOM 446 CA TYR L 32 14.247 11.523 62.165 1.00 0.00 C +ATOM 447 C TYR L 32 14.707 11.699 60.715 1.00 0.00 C +ATOM 448 O TYR L 32 15.768 12.240 60.379 1.00 0.00 O +ATOM 449 CB TYR L 32 15.104 12.396 63.109 1.00 0.00 C +ATOM 450 CG TYR L 32 14.485 12.598 64.489 1.00 0.00 C +ATOM 451 CD1 TYR L 32 14.719 11.657 65.495 1.00 0.00 C +ATOM 452 CD2 TYR L 32 13.642 13.690 64.742 1.00 0.00 C +ATOM 453 CE1 TYR L 32 14.126 11.804 66.750 1.00 0.00 C +ATOM 454 CE2 TYR L 32 13.045 13.845 66.000 1.00 0.00 C +ATOM 455 CZ TYR L 32 13.284 12.890 66.995 1.00 0.00 C +ATOM 456 OH TYR L 32 12.685 13.001 68.238 1.00 0.00 O +ATOM 0 H TYR L 32 15.044 9.912 62.973 1.00 0.00 H new +ATOM 0 HA TYR L 32 13.322 11.809 62.218 1.00 0.00 H new +ATOM 0 HB2 TYR L 32 15.977 11.986 63.212 1.00 0.00 H new +ATOM 0 HB3 TYR L 32 15.244 13.263 62.696 1.00 0.00 H new +ATOM 0 HD1 TYR L 32 15.273 10.929 65.328 1.00 0.00 H new +ATOM 0 HD2 TYR L 32 13.479 14.314 64.072 1.00 0.00 H new +ATOM 0 HE1 TYR L 32 14.291 11.181 67.420 1.00 0.00 H new +ATOM 0 HE2 TYR L 32 12.495 14.575 66.172 1.00 0.00 H new +ATOM 0 HH TYR L 32 12.208 13.692 68.258 1.00 0.00 H new +ATOM 466 N ILE L 33 13.829 11.200 59.842 1.00 0.00 N +ATOM 467 CA ILE L 33 14.019 11.296 58.410 1.00 0.00 C +ATOM 468 C ILE L 33 12.763 11.801 57.694 1.00 0.00 C +ATOM 469 O ILE L 33 11.622 11.552 58.083 1.00 0.00 O +ATOM 470 CB ILE L 33 14.457 9.910 57.890 1.00 0.00 C +ATOM 471 CG1 ILE L 33 15.042 10.089 56.487 1.00 0.00 C +ATOM 472 CG2 ILE L 33 13.289 8.925 57.914 1.00 0.00 C +ATOM 473 CD1 ILE L 33 15.466 8.787 55.795 1.00 0.00 C +ATOM 0 H ILE L 33 13.106 10.796 60.073 1.00 0.00 H new +ATOM 0 HA ILE L 33 14.708 11.951 58.219 1.00 0.00 H new +ATOM 0 HB ILE L 33 15.138 9.531 58.467 1.00 0.00 H new +ATOM 0 HG12 ILE L 33 14.385 10.537 55.931 1.00 0.00 H new +ATOM 0 HG13 ILE L 33 15.812 10.676 56.544 1.00 0.00 H new +ATOM 0 HG21 ILE L 33 13.586 8.063 57.584 1.00 0.00 H new +ATOM 0 HG22 ILE L 33 12.965 8.829 58.823 1.00 0.00 H new +ATOM 0 HG23 ILE L 33 12.573 9.258 57.350 1.00 0.00 H new +ATOM 0 HD11 ILE L 33 15.824 8.989 54.916 1.00 0.00 H new +ATOM 0 HD12 ILE L 33 16.146 8.344 56.327 1.00 0.00 H new +ATOM 0 HD13 ILE L 33 14.697 8.203 55.704 1.00 0.00 H new +ATOM 485 N GLY L 34 13.032 12.558 56.631 1.00 0.00 N +ATOM 486 CA GLY L 34 12.020 13.164 55.791 1.00 0.00 C +ATOM 487 C GLY L 34 12.242 12.853 54.311 1.00 0.00 C +ATOM 488 O GLY L 34 13.341 12.504 53.875 1.00 0.00 O +ATOM 0 H GLY L 34 13.835 12.734 56.377 1.00 0.00 H new +ATOM 0 HA2 GLY L 34 11.144 12.845 56.060 1.00 0.00 H new +ATOM 0 HA3 GLY L 34 12.024 14.125 55.923 1.00 0.00 H new +ATOM 492 N TRP L 35 11.166 12.983 53.529 1.00 0.00 N +ATOM 493 CA TRP L 35 11.168 12.698 52.105 1.00 0.00 C +ATOM 494 C TRP L 35 10.498 13.842 51.367 1.00 0.00 C +ATOM 495 O TRP L 35 9.392 14.283 51.676 1.00 0.00 O +ATOM 496 CB TRP L 35 10.425 11.398 51.824 1.00 0.00 C +ATOM 497 CG TRP L 35 11.118 10.156 52.394 1.00 0.00 C +ATOM 498 CD1 TRP L 35 10.799 9.698 53.649 1.00 0.00 C +ATOM 499 CD2 TRP L 35 12.083 9.385 51.779 1.00 0.00 C +ATOM 500 NE1 TRP L 35 11.550 8.648 53.836 1.00 0.00 N +ATOM 501 CE2 TRP L 35 12.325 8.415 52.765 1.00 0.00 C +ATOM 502 CE3 TRP L 35 12.782 9.336 50.562 1.00 0.00 C +ATOM 503 CZ2 TRP L 35 13.258 7.392 52.554 1.00 0.00 C +ATOM 504 CZ3 TRP L 35 13.713 8.310 50.349 1.00 0.00 C +ATOM 505 CH2 TRP L 35 13.952 7.347 51.338 1.00 0.00 C +ATOM 0 H TRP L 35 10.402 13.245 53.825 1.00 0.00 H new +ATOM 0 HA TRP L 35 12.084 12.603 51.800 1.00 0.00 H new +ATOM 0 HB2 TRP L 35 9.531 11.459 52.196 1.00 0.00 H new +ATOM 0 HB3 TRP L 35 10.327 11.292 50.865 1.00 0.00 H new +ATOM 0 HD1 TRP L 35 10.179 10.060 54.240 1.00 0.00 H new +ATOM 0 HE1 TRP L 35 11.549 8.169 54.550 1.00 0.00 H new +ATOM 0 HE3 TRP L 35 12.629 9.977 49.905 1.00 0.00 H new +ATOM 0 HZ2 TRP L 35 13.414 6.753 53.211 1.00 0.00 H new +ATOM 0 HZ3 TRP L 35 14.176 8.268 49.544 1.00 0.00 H new +ATOM 0 HH2 TRP L 35 14.575 6.674 51.186 1.00 0.00 H new +ATOM 516 N TYR L 36 11.256 14.344 50.394 1.00 0.00 N +ATOM 517 CA TYR L 36 10.893 15.469 49.549 1.00 0.00 C +ATOM 518 C TYR L 36 10.715 15.118 48.075 1.00 0.00 C +ATOM 519 O TYR L 36 11.365 14.235 47.514 1.00 0.00 O +ATOM 520 CB TYR L 36 11.957 16.560 49.629 1.00 0.00 C +ATOM 521 CG TYR L 36 11.952 17.427 50.882 1.00 0.00 C +ATOM 522 CD1 TYR L 36 12.630 17.038 52.046 1.00 0.00 C +ATOM 523 CD2 TYR L 36 11.280 18.650 50.839 1.00 0.00 C +ATOM 524 CE1 TYR L 36 12.636 17.880 53.159 1.00 0.00 C +ATOM 525 CE2 TYR L 36 11.289 19.492 51.950 1.00 0.00 C +ATOM 526 CZ TYR L 36 11.965 19.101 53.103 1.00 0.00 C +ATOM 527 OH TYR L 36 11.960 19.942 54.195 1.00 0.00 O +ATOM 0 H TYR L 36 12.030 14.021 50.203 1.00 0.00 H new +ATOM 0 HA TYR L 36 10.036 15.768 49.892 1.00 0.00 H new +ATOM 0 HB2 TYR L 36 12.828 16.140 49.554 1.00 0.00 H new +ATOM 0 HB3 TYR L 36 11.855 17.140 48.858 1.00 0.00 H new +ATOM 0 HD1 TYR L 36 13.074 16.222 52.076 1.00 0.00 H new +ATOM 0 HD2 TYR L 36 10.826 18.903 50.068 1.00 0.00 H new +ATOM 0 HE1 TYR L 36 13.085 17.628 53.934 1.00 0.00 H new +ATOM 0 HE2 TYR L 36 10.846 20.309 51.921 1.00 0.00 H new +ATOM 0 HH TYR L 36 12.669 19.836 54.634 1.00 0.00 H new +ATOM 537 N GLN L 37 9.811 15.871 47.453 1.00 0.00 N +ATOM 538 CA GLN L 37 9.516 15.766 46.043 1.00 0.00 C +ATOM 539 C GLN L 37 9.981 17.061 45.383 1.00 0.00 C +ATOM 540 O GLN L 37 9.491 18.152 45.688 1.00 0.00 O +ATOM 541 CB GLN L 37 8.024 15.581 45.875 1.00 0.00 C +ATOM 542 CG GLN L 37 7.577 15.467 44.434 1.00 0.00 C +ATOM 543 CD GLN L 37 6.089 15.214 44.310 1.00 0.00 C +ATOM 544 OE1 GLN L 37 5.631 14.154 43.874 1.00 0.00 O +ATOM 545 NE2 GLN L 37 5.317 16.220 44.695 1.00 0.00 N +ATOM 0 H GLN L 37 9.344 16.470 47.857 1.00 0.00 H new +ATOM 0 HA GLN L 37 9.967 15.011 45.634 1.00 0.00 H new +ATOM 0 HB2 GLN L 37 7.750 14.783 46.353 1.00 0.00 H new +ATOM 0 HB3 GLN L 37 7.566 16.330 46.288 1.00 0.00 H new +ATOM 0 HG2 GLN L 37 7.804 16.283 43.962 1.00 0.00 H new +ATOM 0 HG3 GLN L 37 8.062 14.746 44.003 1.00 0.00 H new +ATOM 0 HE21 GLN L 37 5.672 16.944 44.994 1.00 0.00 H new +ATOM 0 HE22 GLN L 37 4.461 16.149 44.646 1.00 0.00 H new +ATOM 554 N HIS L 38 10.935 16.962 44.457 1.00 0.00 N +ATOM 555 CA HIS L 38 11.434 18.146 43.780 1.00 0.00 C +ATOM 556 C HIS L 38 11.078 18.121 42.295 1.00 0.00 C +ATOM 557 O HIS L 38 11.654 17.385 41.491 1.00 0.00 O +ATOM 558 CB HIS L 38 12.946 18.203 43.991 1.00 0.00 C +ATOM 559 CG HIS L 38 13.605 19.542 43.701 1.00 0.00 C +ATOM 560 ND1 HIS L 38 14.906 19.739 43.560 1.00 0.00 N +ATOM 561 CD2 HIS L 38 12.980 20.757 43.544 1.00 0.00 C +ATOM 562 CE1 HIS L 38 15.097 21.015 43.325 1.00 0.00 C +ATOM 563 NE2 HIS L 38 13.934 21.615 43.317 1.00 0.00 N +ATOM 0 H HIS L 38 11.301 16.223 44.211 1.00 0.00 H new +ATOM 0 HA HIS L 38 11.020 18.942 44.149 1.00 0.00 H new +ATOM 0 HB2 HIS L 38 13.136 17.960 44.911 1.00 0.00 H new +ATOM 0 HB3 HIS L 38 13.360 17.530 43.429 1.00 0.00 H new +ATOM 0 HD1 HIS L 38 15.518 19.137 43.613 1.00 0.00 H new +ATOM 0 HD2 HIS L 38 12.067 20.930 43.590 1.00 0.00 H new +ATOM 0 HE1 HIS L 38 15.920 21.425 43.187 1.00 0.00 H new +ATOM 0 HE2 HIS L 38 13.816 22.456 43.181 1.00 0.00 H new +ATOM 572 N LYS L 39 10.071 18.917 41.928 1.00 0.00 N +ATOM 573 CA LYS L 39 9.708 19.057 40.531 1.00 0.00 C +ATOM 574 C LYS L 39 10.490 20.211 39.947 1.00 0.00 C +ATOM 575 O LYS L 39 10.698 21.211 40.634 1.00 0.00 O +ATOM 576 CB LYS L 39 8.237 19.335 40.379 1.00 0.00 C +ATOM 577 CG LYS L 39 7.492 18.059 40.597 1.00 0.00 C +ATOM 578 CD LYS L 39 6.019 18.351 40.592 1.00 0.00 C +ATOM 579 CE LYS L 39 5.351 17.055 40.970 1.00 0.00 C +ATOM 580 NZ LYS L 39 3.913 17.216 41.009 1.00 0.00 N +ATOM 0 H LYS L 39 9.593 19.379 42.474 1.00 0.00 H new +ATOM 0 HA LYS L 39 9.912 18.229 40.068 1.00 0.00 H new +ATOM 0 HB2 LYS L 39 7.952 20.006 41.019 1.00 0.00 H new +ATOM 0 HB3 LYS L 39 8.050 19.689 39.495 1.00 0.00 H new +ATOM 0 HG2 LYS L 39 7.710 17.420 39.901 1.00 0.00 H new +ATOM 0 HG3 LYS L 39 7.752 17.658 41.441 1.00 0.00 H new +ATOM 0 HD2 LYS L 39 5.800 19.054 41.224 1.00 0.00 H new +ATOM 0 HD3 LYS L 39 5.726 18.653 39.718 1.00 0.00 H new +ATOM 0 HE2 LYS L 39 5.587 16.365 40.330 1.00 0.00 H new +ATOM 0 HE3 LYS L 39 5.672 16.760 41.837 1.00 0.00 H new +ATOM 0 HZ1 LYS L 39 3.525 16.521 40.610 1.00 0.00 H new +ATOM 0 HZ2 LYS L 39 3.642 17.260 41.856 1.00 0.00 H new +ATOM 0 HZ3 LYS L 39 3.686 17.965 40.586 1.00 0.00 H new +ATOM 594 N PRO L 40 10.985 20.090 38.710 1.00 0.00 N +ATOM 595 CA PRO L 40 11.689 21.149 37.988 1.00 0.00 C +ATOM 596 C PRO L 40 11.093 22.554 38.029 1.00 0.00 C +ATOM 597 O PRO L 40 9.914 22.782 37.739 1.00 0.00 O +ATOM 598 CB PRO L 40 11.818 20.599 36.570 1.00 0.00 C +ATOM 599 CG PRO L 40 11.247 19.198 36.588 1.00 0.00 C +ATOM 600 CD PRO L 40 11.248 18.814 38.059 1.00 0.00 C +ATOM 0 HA PRO L 40 12.536 21.326 38.427 1.00 0.00 H new +ATOM 0 HB2 PRO L 40 11.337 21.158 35.940 1.00 0.00 H new +ATOM 0 HB3 PRO L 40 12.746 20.588 36.289 1.00 0.00 H new +ATOM 0 HG2 PRO L 40 10.351 19.176 36.216 1.00 0.00 H new +ATOM 0 HG3 PRO L 40 11.788 18.588 36.062 1.00 0.00 H new +ATOM 0 HD2 PRO L 40 10.565 18.156 38.262 1.00 0.00 H new +ATOM 0 HD3 PRO L 40 12.098 18.435 38.334 1.00 0.00 H new +ATOM 608 N GLY L 41 11.952 23.481 38.475 1.00 0.00 N +ATOM 609 CA GLY L 41 11.596 24.880 38.629 1.00 0.00 C +ATOM 610 C GLY L 41 10.450 25.112 39.618 1.00 0.00 C +ATOM 611 O GLY L 41 9.678 26.062 39.454 1.00 0.00 O +ATOM 0 H GLY L 41 12.764 23.304 38.696 1.00 0.00 H new +ATOM 0 HA2 GLY L 41 12.376 25.374 38.927 1.00 0.00 H new +ATOM 0 HA3 GLY L 41 11.345 25.240 37.764 1.00 0.00 H new +ATOM 615 N LYS L 42 10.304 24.250 40.636 1.00 0.00 N +ATOM 616 CA LYS L 42 9.246 24.393 41.619 1.00 0.00 C +ATOM 617 C LYS L 42 9.722 24.105 43.038 1.00 0.00 C +ATOM 618 O LYS L 42 10.914 24.088 43.331 1.00 0.00 O +ATOM 619 CB LYS L 42 8.094 23.448 41.281 1.00 0.00 C +ATOM 620 CG LYS L 42 7.144 23.761 40.145 1.00 0.00 C +ATOM 621 CD LYS L 42 6.021 22.782 40.391 1.00 0.00 C +ATOM 622 CE LYS L 42 5.290 22.458 39.115 1.00 0.00 C +ATOM 623 NZ LYS L 42 4.265 21.466 39.385 1.00 0.00 N +ATOM 0 H LYS L 42 10.818 23.573 40.766 1.00 0.00 H new +ATOM 0 HA LYS L 42 8.953 25.317 41.586 1.00 0.00 H new +ATOM 0 HB2 LYS L 42 8.483 22.579 41.096 1.00 0.00 H new +ATOM 0 HB3 LYS L 42 7.558 23.354 42.084 1.00 0.00 H new +ATOM 0 HG2 LYS L 42 6.836 24.680 40.173 1.00 0.00 H new +ATOM 0 HG3 LYS L 42 7.559 23.627 39.278 1.00 0.00 H new +ATOM 0 HD2 LYS L 42 6.378 21.967 40.778 1.00 0.00 H new +ATOM 0 HD3 LYS L 42 5.400 23.154 41.037 1.00 0.00 H new +ATOM 0 HE2 LYS L 42 4.888 23.261 38.748 1.00 0.00 H new +ATOM 0 HE3 LYS L 42 5.912 22.122 38.450 1.00 0.00 H new +ATOM 0 HZ1 LYS L 42 3.832 21.274 38.632 1.00 0.00 H new +ATOM 0 HZ2 LYS L 42 4.644 20.727 39.706 1.00 0.00 H new +ATOM 0 HZ3 LYS L 42 3.690 21.788 39.983 1.00 0.00 H new +ATOM 637 N GLN L 43 8.742 23.836 43.901 1.00 0.00 N +ATOM 638 CA GLN L 43 8.863 23.506 45.311 1.00 0.00 C +ATOM 639 C GLN L 43 9.606 22.175 45.455 1.00 0.00 C +ATOM 640 O GLN L 43 9.238 21.182 44.816 1.00 0.00 O +ATOM 641 CB GLN L 43 7.399 23.453 45.897 1.00 0.00 C +ATOM 642 CG GLN L 43 6.425 22.412 45.256 1.00 0.00 C +ATOM 643 CD GLN L 43 4.965 22.808 45.002 1.00 0.00 C +ATOM 644 OE1 GLN L 43 4.525 23.923 45.275 1.00 0.00 O +ATOM 645 NE2 GLN L 43 4.161 21.909 44.425 1.00 0.00 N +ATOM 0 H GLN L 43 7.920 23.844 43.649 1.00 0.00 H new +ATOM 0 HA GLN L 43 9.376 24.165 45.804 1.00 0.00 H new +ATOM 0 HB2 GLN L 43 7.459 23.267 46.847 1.00 0.00 H new +ATOM 0 HB3 GLN L 43 7.004 24.334 45.805 1.00 0.00 H new +ATOM 0 HG2 GLN L 43 6.806 22.141 44.406 1.00 0.00 H new +ATOM 0 HG3 GLN L 43 6.419 21.628 45.827 1.00 0.00 H new +ATOM 0 HE21 GLN L 43 4.460 21.127 44.231 1.00 0.00 H new +ATOM 0 HE22 GLN L 43 3.344 22.113 44.248 1.00 0.00 H new +ATOM 654 N PRO L 44 10.686 22.095 46.250 1.00 0.00 N +ATOM 655 CA PRO L 44 10.947 20.916 47.065 1.00 0.00 C +ATOM 656 C PRO L 44 9.788 20.935 48.041 1.00 0.00 C +ATOM 657 O PRO L 44 9.539 21.889 48.776 1.00 0.00 O +ATOM 658 CB PRO L 44 12.288 21.157 47.685 1.00 0.00 C +ATOM 659 CG PRO L 44 12.916 22.198 46.785 1.00 0.00 C +ATOM 660 CD PRO L 44 11.723 23.104 46.442 1.00 0.00 C +ATOM 0 HA PRO L 44 10.989 20.052 46.626 1.00 0.00 H new +ATOM 0 HB2 PRO L 44 12.207 21.477 48.597 1.00 0.00 H new +ATOM 0 HB3 PRO L 44 12.818 20.345 47.715 1.00 0.00 H new +ATOM 0 HG2 PRO L 44 13.622 22.686 47.236 1.00 0.00 H new +ATOM 0 HG3 PRO L 44 13.308 21.801 45.992 1.00 0.00 H new +ATOM 0 HD2 PRO L 44 11.510 23.723 47.157 1.00 0.00 H new +ATOM 0 HD3 PRO L 44 11.877 23.634 45.644 1.00 0.00 H new +ATOM 668 N ARG L 45 9.040 19.854 47.929 1.00 0.00 N +ATOM 669 CA ARG L 45 7.799 19.699 48.645 1.00 0.00 C +ATOM 670 C ARG L 45 7.891 18.537 49.611 1.00 0.00 C +ATOM 671 O ARG L 45 8.120 17.406 49.184 1.00 0.00 O +ATOM 672 CB ARG L 45 6.716 19.474 47.616 1.00 0.00 C +ATOM 673 CG ARG L 45 5.345 19.314 48.194 1.00 0.00 C +ATOM 674 CD ARG L 45 4.438 19.035 47.043 1.00 0.00 C +ATOM 675 NE ARG L 45 3.108 18.749 47.532 1.00 0.00 N +ATOM 676 CZ ARG L 45 2.309 17.869 46.924 1.00 0.00 C +ATOM 677 NH1 ARG L 45 2.668 17.186 45.828 1.00 0.00 N +ATOM 678 NH2 ARG L 45 1.110 17.671 47.451 1.00 0.00 N +ATOM 0 H ARG L 45 9.243 19.184 47.429 1.00 0.00 H new +ATOM 0 HA ARG L 45 7.599 20.488 49.172 1.00 0.00 H new +ATOM 0 HB2 ARG L 45 6.710 20.222 46.998 1.00 0.00 H new +ATOM 0 HB3 ARG L 45 6.933 18.682 47.100 1.00 0.00 H new +ATOM 0 HG2 ARG L 45 5.323 18.588 48.837 1.00 0.00 H new +ATOM 0 HG3 ARG L 45 5.071 20.117 48.664 1.00 0.00 H new +ATOM 0 HD2 ARG L 45 4.415 19.798 46.445 1.00 0.00 H new +ATOM 0 HD3 ARG L 45 4.773 18.283 46.530 1.00 0.00 H new +ATOM 0 HE ARG L 45 2.824 19.157 48.234 1.00 0.00 H new +ATOM 0 HH11 ARG L 45 3.447 17.305 45.483 1.00 0.00 H new +ATOM 0 HH12 ARG L 45 2.120 16.629 45.470 1.00 0.00 H new +ATOM 0 HH21 ARG L 45 0.874 18.102 48.157 1.00 0.00 H new +ATOM 0 HH22 ARG L 45 0.567 17.112 47.087 1.00 0.00 H new +ATOM 692 N LEU L 46 7.702 18.790 50.909 1.00 0.00 N +ATOM 693 CA LEU L 46 7.749 17.710 51.882 1.00 0.00 C +ATOM 694 C LEU L 46 6.476 16.886 51.821 1.00 0.00 C +ATOM 695 O LEU L 46 5.339 17.358 51.732 1.00 0.00 O +ATOM 696 CB LEU L 46 7.959 18.293 53.279 1.00 0.00 C +ATOM 697 CG LEU L 46 7.969 17.402 54.512 1.00 0.00 C +ATOM 698 CD1 LEU L 46 9.093 16.392 54.492 1.00 0.00 C +ATOM 699 CD2 LEU L 46 8.131 18.318 55.711 1.00 0.00 C +ATOM 0 H LEU L 46 7.548 19.570 51.238 1.00 0.00 H new +ATOM 0 HA LEU L 46 8.492 17.122 51.675 1.00 0.00 H new +ATOM 0 HB2 LEU L 46 8.806 18.765 53.264 1.00 0.00 H new +ATOM 0 HB3 LEU L 46 7.266 18.958 53.416 1.00 0.00 H new +ATOM 0 HG LEU L 46 7.144 16.893 54.545 1.00 0.00 H new +ATOM 0 HD11 LEU L 46 9.056 15.851 55.296 1.00 0.00 H new +ATOM 0 HD12 LEU L 46 9.001 15.821 53.713 1.00 0.00 H new +ATOM 0 HD13 LEU L 46 9.944 16.856 54.454 1.00 0.00 H new +ATOM 0 HD21 LEU L 46 8.143 17.789 56.524 1.00 0.00 H new +ATOM 0 HD22 LEU L 46 8.964 18.809 55.633 1.00 0.00 H new +ATOM 0 HD23 LEU L 46 7.390 18.943 55.743 1.00 0.00 H new +ATOM 711 N LEU L 47 6.779 15.600 51.792 1.00 0.00 N +ATOM 712 CA LEU L 47 5.780 14.565 51.677 1.00 0.00 C +ATOM 713 C LEU L 47 5.617 13.771 52.950 1.00 0.00 C +ATOM 714 O LEU L 47 4.505 13.476 53.374 1.00 0.00 O +ATOM 715 CB LEU L 47 6.155 13.587 50.582 1.00 0.00 C +ATOM 716 CG LEU L 47 6.416 14.136 49.200 1.00 0.00 C +ATOM 717 CD1 LEU L 47 6.963 13.008 48.363 1.00 0.00 C +ATOM 718 CD2 LEU L 47 5.161 14.769 48.630 1.00 0.00 C +ATOM 0 H LEU L 47 7.585 15.303 51.840 1.00 0.00 H new +ATOM 0 HA LEU L 47 4.947 15.020 51.476 1.00 0.00 H new +ATOM 0 HB2 LEU L 47 6.951 13.112 50.868 1.00 0.00 H new +ATOM 0 HB3 LEU L 47 5.443 12.932 50.512 1.00 0.00 H new +ATOM 0 HG LEU L 47 7.072 14.851 49.216 1.00 0.00 H new +ATOM 0 HD11 LEU L 47 7.142 13.328 47.465 1.00 0.00 H new +ATOM 0 HD12 LEU L 47 7.786 12.680 48.759 1.00 0.00 H new +ATOM 0 HD13 LEU L 47 6.314 12.288 48.325 1.00 0.00 H new +ATOM 0 HD21 LEU L 47 5.347 15.116 47.743 1.00 0.00 H new +ATOM 0 HD22 LEU L 47 4.458 14.102 48.575 1.00 0.00 H new +ATOM 0 HD23 LEU L 47 4.874 15.494 49.206 1.00 0.00 H new +ATOM 730 N ILE L 48 6.757 13.332 53.490 1.00 0.00 N +ATOM 731 CA ILE L 48 6.793 12.493 54.671 1.00 0.00 C +ATOM 732 C ILE L 48 7.843 12.962 55.673 1.00 0.00 C +ATOM 733 O ILE L 48 8.981 13.222 55.302 1.00 0.00 O +ATOM 734 CB ILE L 48 7.078 11.036 54.223 1.00 0.00 C +ATOM 735 CG1 ILE L 48 5.915 10.505 53.411 1.00 0.00 C +ATOM 736 CG2 ILE L 48 7.264 10.141 55.432 1.00 0.00 C +ATOM 737 CD1 ILE L 48 6.203 9.155 52.770 1.00 0.00 C +ATOM 0 H ILE L 48 7.534 13.519 53.172 1.00 0.00 H new +ATOM 0 HA ILE L 48 5.936 12.547 55.123 1.00 0.00 H new +ATOM 0 HB ILE L 48 7.886 11.037 53.686 1.00 0.00 H new +ATOM 0 HG12 ILE L 48 5.137 10.425 53.984 1.00 0.00 H new +ATOM 0 HG13 ILE L 48 5.692 11.146 52.717 1.00 0.00 H new +ATOM 0 HG21 ILE L 48 7.441 9.234 55.139 1.00 0.00 H new +ATOM 0 HG22 ILE L 48 8.012 10.462 55.960 1.00 0.00 H new +ATOM 0 HG23 ILE L 48 6.458 10.154 55.972 1.00 0.00 H new +ATOM 0 HD11 ILE L 48 5.428 8.864 52.265 1.00 0.00 H new +ATOM 0 HD12 ILE L 48 6.965 9.235 52.175 1.00 0.00 H new +ATOM 0 HD13 ILE L 48 6.400 8.504 53.461 1.00 0.00 H new +ATOM 749 N HIS L 49 7.464 13.119 56.946 1.00 0.00 N +ATOM 750 CA HIS L 49 8.423 13.387 58.004 1.00 0.00 C +ATOM 751 C HIS L 49 8.279 12.359 59.129 1.00 0.00 C +ATOM 752 O HIS L 49 7.236 11.723 59.271 1.00 0.00 O +ATOM 753 CB HIS L 49 8.193 14.809 58.501 1.00 0.00 C +ATOM 754 CG HIS L 49 7.023 14.921 59.448 1.00 0.00 C +ATOM 755 ND1 HIS L 49 5.714 14.895 59.226 1.00 0.00 N +ATOM 756 CD2 HIS L 49 7.231 15.016 60.794 1.00 0.00 C +ATOM 757 CE1 HIS L 49 5.131 14.960 60.388 1.00 0.00 C +ATOM 758 NE2 HIS L 49 6.056 15.027 61.318 1.00 0.00 N +ATOM 0 H HIS L 49 6.647 13.072 57.212 1.00 0.00 H new +ATOM 0 HA HIS L 49 9.330 13.310 57.670 1.00 0.00 H new +ATOM 0 HB2 HIS L 49 8.995 15.124 58.947 1.00 0.00 H new +ATOM 0 HB3 HIS L 49 8.044 15.392 57.740 1.00 0.00 H new +ATOM 0 HD1 HIS L 49 5.325 14.845 58.460 1.00 0.00 H new +ATOM 0 HD2 HIS L 49 8.047 15.063 61.237 1.00 0.00 H new +ATOM 0 HE1 HIS L 49 4.213 14.959 60.535 1.00 0.00 H new +ATOM 0 HE2 HIS L 49 5.898 15.072 62.162 1.00 0.00 H new +ATOM 767 N TYR L 50 9.318 12.255 59.965 1.00 0.00 N +ATOM 768 CA TYR L 50 9.470 11.280 61.052 1.00 0.00 C +ATOM 769 C TYR L 50 9.158 9.857 60.595 1.00 0.00 C +ATOM 770 O TYR L 50 8.327 9.128 61.151 1.00 0.00 O +ATOM 771 CB TYR L 50 8.574 11.605 62.280 1.00 0.00 C +ATOM 772 CG TYR L 50 9.031 10.813 63.509 1.00 0.00 C +ATOM 773 CD1 TYR L 50 10.293 11.085 64.047 1.00 0.00 C +ATOM 774 CD2 TYR L 50 8.231 9.808 64.075 1.00 0.00 C +ATOM 775 CE1 TYR L 50 10.765 10.363 65.141 1.00 0.00 C +ATOM 776 CE2 TYR L 50 8.700 9.075 65.170 1.00 0.00 C +ATOM 777 CZ TYR L 50 9.967 9.361 65.692 1.00 0.00 C +ATOM 778 OH TYR L 50 10.469 8.632 66.752 1.00 0.00 O +ATOM 0 H TYR L 50 9.994 12.784 59.909 1.00 0.00 H new +ATOM 0 HA TYR L 50 10.402 11.342 61.315 1.00 0.00 H new +ATOM 0 HB2 TYR L 50 8.610 12.555 62.470 1.00 0.00 H new +ATOM 0 HB3 TYR L 50 7.650 11.392 62.077 1.00 0.00 H new +ATOM 0 HD1 TYR L 50 10.821 11.753 63.672 1.00 0.00 H new +ATOM 0 HD2 TYR L 50 7.389 9.630 63.722 1.00 0.00 H new +ATOM 0 HE1 TYR L 50 11.603 10.547 65.500 1.00 0.00 H new +ATOM 0 HE2 TYR L 50 8.176 8.405 65.547 1.00 0.00 H new +ATOM 0 HH TYR L 50 9.901 8.064 66.996 1.00 0.00 H new +ATOM 788 N THR L 51 9.879 9.519 59.518 1.00 0.00 N +ATOM 789 CA THR L 51 9.793 8.249 58.813 1.00 0.00 C +ATOM 790 C THR L 51 8.465 7.963 58.120 1.00 0.00 C +ATOM 791 O THR L 51 8.465 7.793 56.906 1.00 0.00 O +ATOM 792 CB THR L 51 10.134 7.077 59.803 1.00 0.00 C +ATOM 793 OG1 THR L 51 11.500 7.254 60.148 1.00 0.00 O +ATOM 794 CG2 THR L 51 9.955 5.688 59.234 1.00 0.00 C +ATOM 0 H THR L 51 10.455 10.053 59.169 1.00 0.00 H new +ATOM 0 HA THR L 51 10.441 8.315 58.094 1.00 0.00 H new +ATOM 0 HB THR L 51 9.519 7.125 60.552 1.00 0.00 H new +ATOM 0 HG1 THR L 51 11.578 7.924 60.648 1.00 0.00 H new +ATOM 0 HG21 THR L 51 10.186 5.030 59.908 1.00 0.00 H new +ATOM 0 HG22 THR L 51 9.031 5.565 58.965 1.00 0.00 H new +ATOM 0 HG23 THR L 51 10.533 5.577 58.463 1.00 0.00 H new +ATOM 802 N SER L 52 7.332 7.928 58.826 1.00 0.00 N +ATOM 803 CA SER L 52 6.050 7.476 58.306 1.00 0.00 C +ATOM 804 C SER L 52 4.946 8.502 58.257 1.00 0.00 C +ATOM 805 O SER L 52 3.908 8.271 57.629 1.00 0.00 O +ATOM 806 CB SER L 52 5.530 6.320 59.145 1.00 0.00 C +ATOM 807 OG SER L 52 6.516 5.317 59.304 1.00 0.00 O +ATOM 0 H SER L 52 7.293 8.176 59.648 1.00 0.00 H new +ATOM 0 HA SER L 52 6.252 7.235 57.389 1.00 0.00 H new +ATOM 0 HB2 SER L 52 5.255 6.647 60.016 1.00 0.00 H new +ATOM 0 HB3 SER L 52 4.743 5.940 58.724 1.00 0.00 H new +ATOM 0 HG SER L 52 6.695 4.979 58.556 1.00 0.00 H new +ATOM 813 N THR L 53 5.131 9.624 58.952 1.00 0.00 N +ATOM 814 CA THR L 53 4.049 10.576 59.014 1.00 0.00 C +ATOM 815 C THR L 53 4.034 11.401 57.761 1.00 0.00 C +ATOM 816 O THR L 53 4.936 12.134 57.376 1.00 0.00 O +ATOM 817 CB THR L 53 4.167 11.500 60.221 1.00 0.00 C +ATOM 818 OG1 THR L 53 4.460 10.649 61.325 1.00 0.00 O +ATOM 819 CG2 THR L 53 2.893 12.296 60.475 1.00 0.00 C +ATOM 0 H THR L 53 5.848 9.839 59.376 1.00 0.00 H new +ATOM 0 HA THR L 53 3.223 10.075 59.101 1.00 0.00 H new +ATOM 0 HB THR L 53 4.858 12.165 60.074 1.00 0.00 H new +ATOM 0 HG1 THR L 53 4.538 11.111 62.022 1.00 0.00 H new +ATOM 0 HG21 THR L 53 3.017 12.867 61.250 1.00 0.00 H new +ATOM 0 HG22 THR L 53 2.693 12.843 59.699 1.00 0.00 H new +ATOM 0 HG23 THR L 53 2.157 11.686 60.638 1.00 0.00 H new +ATOM 827 N LEU L 54 2.888 11.175 57.150 1.00 0.00 N +ATOM 828 CA LEU L 54 2.562 11.775 55.884 1.00 0.00 C +ATOM 829 C LEU L 54 2.173 13.210 56.143 1.00 0.00 C +ATOM 830 O LEU L 54 1.471 13.502 57.112 1.00 0.00 O +ATOM 831 CB LEU L 54 1.414 11.016 55.313 1.00 0.00 C +ATOM 832 CG LEU L 54 1.284 10.914 53.842 1.00 0.00 C +ATOM 833 CD1 LEU L 54 2.256 9.893 53.282 1.00 0.00 C +ATOM 834 CD2 LEU L 54 -0.117 10.462 53.557 1.00 0.00 C +ATOM 0 H LEU L 54 2.273 10.663 57.465 1.00 0.00 H new +ATOM 0 HA LEU L 54 3.307 11.752 55.263 1.00 0.00 H new +ATOM 0 HB2 LEU L 54 1.454 10.114 55.667 1.00 0.00 H new +ATOM 0 HB3 LEU L 54 0.599 11.418 55.652 1.00 0.00 H new +ATOM 0 HG LEU L 54 1.479 11.771 53.431 1.00 0.00 H new +ATOM 0 HD11 LEU L 54 2.154 9.843 52.319 1.00 0.00 H new +ATOM 0 HD12 LEU L 54 3.164 10.158 53.497 1.00 0.00 H new +ATOM 0 HD13 LEU L 54 2.073 9.024 53.672 1.00 0.00 H new +ATOM 0 HD21 LEU L 54 -0.243 10.383 52.598 1.00 0.00 H new +ATOM 0 HD22 LEU L 54 -0.271 9.600 53.975 1.00 0.00 H new +ATOM 0 HD23 LEU L 54 -0.745 11.110 53.913 1.00 0.00 H new +ATOM 846 N LEU L 55 2.597 14.114 55.274 1.00 0.00 N +ATOM 847 CA LEU L 55 2.210 15.493 55.451 1.00 0.00 C +ATOM 848 C LEU L 55 0.795 15.673 54.875 1.00 0.00 C +ATOM 849 O LEU L 55 0.325 14.772 54.172 1.00 0.00 O +ATOM 850 CB LEU L 55 3.266 16.374 54.771 1.00 0.00 C +ATOM 851 CG LEU L 55 3.923 17.218 55.873 1.00 0.00 C +ATOM 852 CD1 LEU L 55 5.082 16.445 56.435 1.00 0.00 C +ATOM 853 CD2 LEU L 55 4.355 18.567 55.350 1.00 0.00 C +ATOM 0 H LEU L 55 3.097 13.952 54.593 1.00 0.00 H new +ATOM 0 HA LEU L 55 2.174 15.755 56.384 1.00 0.00 H new +ATOM 0 HB2 LEU L 55 3.927 15.829 54.316 1.00 0.00 H new +ATOM 0 HB3 LEU L 55 2.858 16.943 54.100 1.00 0.00 H new +ATOM 0 HG LEU L 55 3.280 17.392 56.578 1.00 0.00 H new +ATOM 0 HD11 LEU L 55 5.509 16.965 57.134 1.00 0.00 H new +ATOM 0 HD12 LEU L 55 4.763 15.607 56.805 1.00 0.00 H new +ATOM 0 HD13 LEU L 55 5.723 16.264 55.730 1.00 0.00 H new +ATOM 0 HD21 LEU L 55 4.765 19.076 56.067 1.00 0.00 H new +ATOM 0 HD22 LEU L 55 4.996 18.446 54.632 1.00 0.00 H new +ATOM 0 HD23 LEU L 55 3.582 19.047 55.015 1.00 0.00 H new +ATOM 865 N PRO L 56 0.017 16.725 55.156 1.00 0.00 N +ATOM 866 CA PRO L 56 -1.428 16.796 54.913 1.00 0.00 C +ATOM 867 C PRO L 56 -1.811 16.847 53.438 1.00 0.00 C +ATOM 868 O PRO L 56 -1.143 17.522 52.649 1.00 0.00 O +ATOM 869 CB PRO L 56 -1.866 18.022 55.672 1.00 0.00 C +ATOM 870 CG PRO L 56 -0.699 18.397 56.565 1.00 0.00 C +ATOM 871 CD PRO L 56 0.478 17.990 55.723 1.00 0.00 C +ATOM 0 HA PRO L 56 -1.875 15.990 55.214 1.00 0.00 H new +ATOM 0 HB2 PRO L 56 -2.086 18.746 55.065 1.00 0.00 H new +ATOM 0 HB3 PRO L 56 -2.661 17.840 56.197 1.00 0.00 H new +ATOM 0 HG2 PRO L 56 -0.688 19.345 56.771 1.00 0.00 H new +ATOM 0 HG3 PRO L 56 -0.722 17.923 57.411 1.00 0.00 H new +ATOM 0 HD2 PRO L 56 0.678 18.645 55.036 1.00 0.00 H new +ATOM 0 HD3 PRO L 56 1.283 17.879 56.252 1.00 0.00 H new +ATOM 879 N GLY L 57 -2.864 16.119 53.047 1.00 0.00 N +ATOM 880 CA GLY L 57 -3.318 16.098 51.663 1.00 0.00 C +ATOM 881 C GLY L 57 -2.579 15.114 50.763 1.00 0.00 C +ATOM 882 O GLY L 57 -3.082 14.758 49.694 1.00 0.00 O +ATOM 0 H GLY L 57 -3.329 15.628 53.578 1.00 0.00 H new +ATOM 0 HA2 GLY L 57 -4.264 15.882 51.649 1.00 0.00 H new +ATOM 0 HA3 GLY L 57 -3.225 16.989 51.292 1.00 0.00 H new +ATOM 886 N ILE L 58 -1.393 14.667 51.208 1.00 0.00 N +ATOM 887 CA ILE L 58 -0.557 13.720 50.486 1.00 0.00 C +ATOM 888 C ILE L 58 -1.310 12.395 50.513 1.00 0.00 C +ATOM 889 O ILE L 58 -1.738 11.964 51.584 1.00 0.00 O +ATOM 890 CB ILE L 58 0.834 13.656 51.201 1.00 0.00 C +ATOM 891 CG1 ILE L 58 1.463 15.043 51.150 1.00 0.00 C +ATOM 892 CG2 ILE L 58 1.786 12.670 50.539 1.00 0.00 C +ATOM 893 CD1 ILE L 58 1.682 15.594 49.723 1.00 0.00 C +ATOM 0 H ILE L 58 -1.053 14.918 51.957 1.00 0.00 H new +ATOM 0 HA ILE L 58 -0.386 13.966 49.564 1.00 0.00 H new +ATOM 0 HB ILE L 58 0.687 13.357 52.112 1.00 0.00 H new +ATOM 0 HG12 ILE L 58 0.898 15.661 51.640 1.00 0.00 H new +ATOM 0 HG13 ILE L 58 2.317 15.016 51.609 1.00 0.00 H new +ATOM 0 HG21 ILE L 58 2.631 12.666 51.016 1.00 0.00 H new +ATOM 0 HG22 ILE L 58 1.398 11.781 50.561 1.00 0.00 H new +ATOM 0 HG23 ILE L 58 1.936 12.934 49.618 1.00 0.00 H new +ATOM 0 HD11 ILE L 58 2.084 16.475 49.774 1.00 0.00 H new +ATOM 0 HD12 ILE L 58 2.271 14.999 49.233 1.00 0.00 H new +ATOM 0 HD13 ILE L 58 0.829 15.654 49.265 1.00 0.00 H new +ATOM 905 N PRO L 59 -1.588 11.776 49.352 1.00 0.00 N +ATOM 906 CA PRO L 59 -2.299 10.506 49.239 1.00 0.00 C +ATOM 907 C PRO L 59 -1.751 9.317 50.017 1.00 0.00 C +ATOM 908 O PRO L 59 -0.561 9.183 50.295 1.00 0.00 O +ATOM 909 CB PRO L 59 -2.337 10.250 47.751 1.00 0.00 C +ATOM 910 CG PRO L 59 -2.432 11.640 47.174 1.00 0.00 C +ATOM 911 CD PRO L 59 -1.424 12.388 48.032 1.00 0.00 C +ATOM 0 HA PRO L 59 -3.169 10.591 49.659 1.00 0.00 H new +ATOM 0 HB2 PRO L 59 -1.541 9.787 47.445 1.00 0.00 H new +ATOM 0 HB3 PRO L 59 -3.098 9.703 47.499 1.00 0.00 H new +ATOM 0 HG2 PRO L 59 -2.199 11.662 46.233 1.00 0.00 H new +ATOM 0 HG3 PRO L 59 -3.326 12.009 47.254 1.00 0.00 H new +ATOM 0 HD2 PRO L 59 -0.520 12.281 47.698 1.00 0.00 H new +ATOM 0 HD3 PRO L 59 -1.608 13.340 48.053 1.00 0.00 H new +ATOM 919 N SER L 60 -2.703 8.456 50.363 1.00 0.00 N +ATOM 920 CA SER L 60 -2.466 7.211 51.070 1.00 0.00 C +ATOM 921 C SER L 60 -1.392 6.342 50.414 1.00 0.00 C +ATOM 922 O SER L 60 -0.586 5.709 51.094 1.00 0.00 O +ATOM 923 CB SER L 60 -3.820 6.508 51.138 1.00 0.00 C +ATOM 924 OG SER L 60 -3.815 5.284 51.849 1.00 0.00 O +ATOM 0 H SER L 60 -3.534 8.589 50.184 1.00 0.00 H new +ATOM 0 HA SER L 60 -2.112 7.385 51.956 1.00 0.00 H new +ATOM 0 HB2 SER L 60 -4.461 7.106 51.553 1.00 0.00 H new +ATOM 0 HB3 SER L 60 -4.130 6.342 50.234 1.00 0.00 H new +ATOM 0 HG SER L 60 -4.588 4.955 51.847 1.00 0.00 H new +ATOM 930 N ARG L 61 -1.353 6.367 49.072 1.00 0.00 N +ATOM 931 CA ARG L 61 -0.370 5.645 48.261 1.00 0.00 C +ATOM 932 C ARG L 61 1.103 6.029 48.450 1.00 0.00 C +ATOM 933 O ARG L 61 1.986 5.337 47.949 1.00 0.00 O +ATOM 934 CB ARG L 61 -0.771 5.802 46.788 1.00 0.00 C +ATOM 935 CG ARG L 61 -0.784 7.224 46.279 1.00 0.00 C +ATOM 936 CD ARG L 61 -1.437 7.267 44.927 1.00 0.00 C +ATOM 937 NE ARG L 61 -1.374 8.611 44.380 1.00 0.00 N +ATOM 938 CZ ARG L 61 -0.334 9.027 43.653 1.00 0.00 C +ATOM 939 NH1 ARG L 61 0.702 8.231 43.396 1.00 0.00 N +ATOM 940 NH2 ARG L 61 -0.358 10.256 43.148 1.00 0.00 N +ATOM 0 H ARG L 61 -1.914 6.817 48.601 1.00 0.00 H new +ATOM 0 HA ARG L 61 -0.400 4.726 48.569 1.00 0.00 H new +ATOM 0 HB2 ARG L 61 -0.159 5.283 46.243 1.00 0.00 H new +ATOM 0 HB3 ARG L 61 -1.654 5.420 46.665 1.00 0.00 H new +ATOM 0 HG2 ARG L 61 -1.264 7.795 46.899 1.00 0.00 H new +ATOM 0 HG3 ARG L 61 0.122 7.566 46.222 1.00 0.00 H new +ATOM 0 HD2 ARG L 61 -0.995 6.646 44.327 1.00 0.00 H new +ATOM 0 HD3 ARG L 61 -2.362 6.983 44.998 1.00 0.00 H new +ATOM 0 HE ARG L 61 -2.024 9.154 44.528 1.00 0.00 H new +ATOM 0 HH11 ARG L 61 0.712 7.427 43.701 1.00 0.00 H new +ATOM 0 HH12 ARG L 61 1.361 8.521 42.925 1.00 0.00 H new +ATOM 0 HH21 ARG L 61 -1.035 10.767 43.292 1.00 0.00 H new +ATOM 0 HH22 ARG L 61 0.303 10.540 42.677 1.00 0.00 H new +ATOM 954 N PHE L 62 1.407 7.137 49.138 1.00 0.00 N +ATOM 955 CA PHE L 62 2.775 7.459 49.512 1.00 0.00 C +ATOM 956 C PHE L 62 2.966 6.925 50.928 1.00 0.00 C +ATOM 957 O PHE L 62 2.135 7.161 51.804 1.00 0.00 O +ATOM 958 CB PHE L 62 3.008 8.957 49.521 1.00 0.00 C +ATOM 959 CG PHE L 62 2.850 9.651 48.172 1.00 0.00 C +ATOM 960 CD1 PHE L 62 1.574 9.971 47.699 1.00 0.00 C +ATOM 961 CD2 PHE L 62 3.983 9.995 47.421 1.00 0.00 C +ATOM 962 CE1 PHE L 62 1.435 10.634 46.479 1.00 0.00 C +ATOM 963 CE2 PHE L 62 3.834 10.663 46.202 1.00 0.00 C +ATOM 964 CZ PHE L 62 2.560 10.981 45.733 1.00 0.00 C +ATOM 0 H PHE L 62 0.825 7.715 49.396 1.00 0.00 H new +ATOM 0 HA PHE L 62 3.396 7.068 48.877 1.00 0.00 H new +ATOM 0 HB2 PHE L 62 2.390 9.361 50.150 1.00 0.00 H new +ATOM 0 HB3 PHE L 62 3.903 9.128 49.853 1.00 0.00 H new +ATOM 0 HD1 PHE L 62 0.821 9.743 48.195 1.00 0.00 H new +ATOM 0 HD2 PHE L 62 4.832 9.779 47.733 1.00 0.00 H new +ATOM 0 HE1 PHE L 62 0.587 10.846 46.162 1.00 0.00 H new +ATOM 0 HE2 PHE L 62 4.584 10.895 45.704 1.00 0.00 H new +ATOM 0 HZ PHE L 62 2.461 11.425 44.922 1.00 0.00 H new +ATOM 974 N ARG L 63 4.048 6.191 51.178 1.00 0.00 N +ATOM 975 CA ARG L 63 4.308 5.573 52.467 1.00 0.00 C +ATOM 976 C ARG L 63 5.784 5.725 52.812 1.00 0.00 C +ATOM 977 O ARG L 63 6.599 6.013 51.935 1.00 0.00 O +ATOM 978 CB ARG L 63 3.973 4.076 52.426 1.00 0.00 C +ATOM 0 H ARG L 63 4.659 6.038 50.592 1.00 0.00 H new +ATOM 0 HA ARG L 63 3.754 6.009 53.133 1.00 0.00 H new +ATOM 981 N GLY L 64 6.139 5.607 54.095 1.00 0.00 N +ATOM 982 CA GLY L 64 7.528 5.644 54.537 1.00 0.00 C +ATOM 983 C GLY L 64 7.732 4.599 55.628 1.00 0.00 C +ATOM 984 O GLY L 64 6.806 4.358 56.401 1.00 0.00 O +ATOM 0 H GLY L 64 5.573 5.503 54.734 1.00 0.00 H new +ATOM 0 HA2 GLY L 64 8.122 5.468 53.790 1.00 0.00 H new +ATOM 0 HA3 GLY L 64 7.749 6.527 54.873 1.00 0.00 H new +ATOM 988 N SER L 65 8.901 3.945 55.698 1.00 0.00 N +ATOM 989 CA SER L 65 9.225 2.936 56.708 1.00 0.00 C +ATOM 990 C SER L 65 10.664 3.048 57.199 1.00 0.00 C +ATOM 991 O SER L 65 11.479 3.778 56.634 1.00 0.00 O +ATOM 992 CB SER L 65 9.079 1.519 56.184 1.00 0.00 C +ATOM 993 OG SER L 65 7.745 1.165 55.902 1.00 0.00 O +ATOM 0 H SER L 65 9.542 4.083 55.142 1.00 0.00 H new +ATOM 0 HA SER L 65 8.595 3.108 57.425 1.00 0.00 H new +ATOM 0 HB2 SER L 65 9.610 1.422 55.378 1.00 0.00 H new +ATOM 0 HB3 SER L 65 9.440 0.900 56.838 1.00 0.00 H new +ATOM 0 HG SER L 65 7.719 0.376 55.615 1.00 0.00 H new +ATOM 999 N GLY L 66 10.986 2.334 58.281 1.00 0.00 N +ATOM 1000 CA GLY L 66 12.346 2.320 58.802 1.00 0.00 C +ATOM 1001 C GLY L 66 12.505 2.666 60.281 1.00 0.00 C +ATOM 1002 O GLY L 66 11.607 3.124 60.987 1.00 0.00 O +ATOM 0 H GLY L 66 10.428 1.853 58.725 1.00 0.00 H new +ATOM 0 HA2 GLY L 66 12.720 1.438 58.653 1.00 0.00 H new +ATOM 0 HA3 GLY L 66 12.877 2.945 58.284 1.00 0.00 H new +ATOM 1006 N SER L 67 13.742 2.427 60.706 1.00 0.00 N +ATOM 1007 CA SER L 67 14.227 2.671 62.059 1.00 0.00 C +ATOM 1008 C SER L 67 15.737 2.492 62.021 1.00 0.00 C +ATOM 1009 O SER L 67 16.261 2.000 61.019 1.00 0.00 O +ATOM 1010 CB SER L 67 13.640 1.669 63.045 1.00 0.00 C +ATOM 1011 OG SER L 67 13.881 0.332 62.630 1.00 0.00 O +ATOM 0 H SER L 67 14.348 2.103 60.189 1.00 0.00 H new +ATOM 0 HA SER L 67 13.968 3.560 62.347 1.00 0.00 H new +ATOM 0 HB2 SER L 67 14.027 1.812 63.923 1.00 0.00 H new +ATOM 0 HB3 SER L 67 12.685 1.816 63.129 1.00 0.00 H new +ATOM 0 HG SER L 67 13.550 -0.199 63.190 1.00 0.00 H new +ATOM 1017 N GLY L 68 16.472 2.867 63.072 1.00 0.00 N +ATOM 1018 CA GLY L 68 17.910 2.644 63.085 1.00 0.00 C +ATOM 1019 C GLY L 68 18.593 3.476 62.012 1.00 0.00 C +ATOM 1020 O GLY L 68 18.550 4.708 62.003 1.00 0.00 O +ATOM 0 H GLY L 68 16.157 3.247 63.776 1.00 0.00 H new +ATOM 0 HA2 GLY L 68 18.270 2.873 63.956 1.00 0.00 H new +ATOM 0 HA3 GLY L 68 18.097 1.703 62.939 1.00 0.00 H new +ATOM 1024 N ARG L 69 19.198 2.740 61.085 1.00 0.00 N +ATOM 1025 CA ARG L 69 19.880 3.332 59.944 1.00 0.00 C +ATOM 1026 C ARG L 69 19.156 3.082 58.616 1.00 0.00 C +ATOM 1027 O ARG L 69 19.443 3.762 57.634 1.00 0.00 O +ATOM 1028 CB ARG L 69 21.293 2.761 59.846 1.00 0.00 C +ATOM 1029 CG ARG L 69 22.178 2.945 61.077 1.00 0.00 C +ATOM 1030 CD ARG L 69 23.500 2.199 60.947 1.00 0.00 C +ATOM 1031 NE ARG L 69 24.217 2.659 59.772 1.00 0.00 N +ATOM 1032 CZ ARG L 69 25.305 2.068 59.268 1.00 0.00 C +ATOM 1033 NH1 ARG L 69 25.850 0.981 59.811 1.00 0.00 N +ATOM 1034 NH2 ARG L 69 25.843 2.573 58.161 1.00 0.00 N +ATOM 0 H ARG L 69 19.224 1.881 61.102 1.00 0.00 H new +ATOM 0 HA ARG L 69 19.896 4.290 60.093 1.00 0.00 H new +ATOM 0 HB2 ARG L 69 21.226 1.812 59.657 1.00 0.00 H new +ATOM 0 HB3 ARG L 69 21.736 3.171 59.087 1.00 0.00 H new +ATOM 0 HG2 ARG L 69 22.353 3.890 61.210 1.00 0.00 H new +ATOM 0 HG3 ARG L 69 21.706 2.630 61.864 1.00 0.00 H new +ATOM 0 HD2 ARG L 69 24.040 2.341 61.740 1.00 0.00 H new +ATOM 0 HD3 ARG L 69 23.337 1.245 60.882 1.00 0.00 H new +ATOM 0 HE ARG L 69 23.921 3.361 59.372 1.00 0.00 H new +ATOM 0 HH11 ARG L 69 25.501 0.631 60.515 1.00 0.00 H new +ATOM 0 HH12 ARG L 69 26.551 0.629 59.458 1.00 0.00 H new +ATOM 0 HH21 ARG L 69 25.491 3.263 57.788 1.00 0.00 H new +ATOM 0 HH22 ARG L 69 26.543 2.209 57.819 1.00 0.00 H new +ATOM 1048 N ASP L 70 18.183 2.155 58.557 1.00 0.00 N +ATOM 1049 CA ASP L 70 17.566 1.738 57.301 1.00 0.00 C +ATOM 1050 C ASP L 70 16.135 2.173 57.045 1.00 0.00 C +ATOM 1051 O ASP L 70 15.192 1.796 57.742 1.00 0.00 O +ATOM 1052 CB ASP L 70 17.663 0.220 57.215 1.00 0.00 C +ATOM 1053 CG ASP L 70 19.113 -0.229 57.176 1.00 0.00 C +ATOM 1054 OD1 ASP L 70 19.666 -0.336 56.090 1.00 0.00 O +ATOM 1055 OD2 ASP L 70 19.693 -0.466 58.231 1.00 0.00 O +ATOM 0 H ASP L 70 17.868 1.755 59.250 1.00 0.00 H new +ATOM 0 HA ASP L 70 18.064 2.200 56.609 1.00 0.00 H new +ATOM 0 HB2 ASP L 70 17.217 -0.180 57.978 1.00 0.00 H new +ATOM 0 HB3 ASP L 70 17.202 -0.093 56.421 1.00 0.00 H new +ATOM 1060 N TYR L 71 16.008 2.985 55.987 1.00 0.00 N +ATOM 1061 CA TYR L 71 14.746 3.616 55.616 1.00 0.00 C +ATOM 1062 C TYR L 71 14.299 3.411 54.174 1.00 0.00 C +ATOM 1063 O TYR L 71 15.099 3.262 53.253 1.00 0.00 O +ATOM 1064 CB TYR L 71 14.845 5.116 55.908 1.00 0.00 C +ATOM 1065 CG TYR L 71 15.146 5.368 57.376 1.00 0.00 C +ATOM 1066 CD1 TYR L 71 14.103 5.477 58.298 1.00 0.00 C +ATOM 1067 CD2 TYR L 71 16.472 5.430 57.807 1.00 0.00 C +ATOM 1068 CE1 TYR L 71 14.384 5.641 59.658 1.00 0.00 C +ATOM 1069 CE2 TYR L 71 16.754 5.585 59.160 1.00 0.00 C +ATOM 1070 CZ TYR L 71 15.711 5.693 60.080 1.00 0.00 C +ATOM 1071 OH TYR L 71 16.010 5.852 61.420 1.00 0.00 O +ATOM 0 H TYR L 71 16.661 3.183 55.464 1.00 0.00 H new +ATOM 0 HA TYR L 71 14.067 3.176 56.151 1.00 0.00 H new +ATOM 0 HB2 TYR L 71 15.541 5.510 55.360 1.00 0.00 H new +ATOM 0 HB3 TYR L 71 14.013 5.551 55.666 1.00 0.00 H new +ATOM 0 HD1 TYR L 71 13.220 5.440 58.007 1.00 0.00 H new +ATOM 0 HD2 TYR L 71 17.166 5.368 57.191 1.00 0.00 H new +ATOM 0 HE1 TYR L 71 13.692 5.715 60.275 1.00 0.00 H new +ATOM 0 HE2 TYR L 71 17.637 5.617 59.451 1.00 0.00 H new +ATOM 0 HH TYR L 71 16.766 5.523 61.580 1.00 0.00 H new +ATOM 1081 N SER L 72 12.974 3.377 54.013 1.00 0.00 N +ATOM 1082 CA SER L 72 12.342 3.201 52.728 1.00 0.00 C +ATOM 1083 C SER L 72 11.174 4.160 52.568 1.00 0.00 C +ATOM 1084 O SER L 72 10.637 4.736 53.510 1.00 0.00 O +ATOM 1085 CB SER L 72 11.849 1.755 52.557 1.00 0.00 C +ATOM 1086 OG SER L 72 10.828 1.327 53.460 1.00 0.00 O +ATOM 0 H SER L 72 12.418 3.458 54.664 1.00 0.00 H new +ATOM 0 HA SER L 72 13.003 3.391 52.044 1.00 0.00 H new +ATOM 0 HB2 SER L 72 11.518 1.650 51.651 1.00 0.00 H new +ATOM 0 HB3 SER L 72 12.609 1.160 52.652 1.00 0.00 H new +ATOM 0 HG SER L 72 11.172 0.873 54.077 1.00 0.00 H new +ATOM 1092 N PHE L 73 10.835 4.369 51.302 1.00 0.00 N +ATOM 1093 CA PHE L 73 9.736 5.214 50.878 1.00 0.00 C +ATOM 1094 C PHE L 73 9.149 4.545 49.649 1.00 0.00 C +ATOM 1095 O PHE L 73 9.851 3.999 48.801 1.00 0.00 O +ATOM 1096 CB PHE L 73 10.288 6.574 50.554 1.00 0.00 C +ATOM 1097 CG PHE L 73 9.470 7.520 49.691 1.00 0.00 C +ATOM 1098 CD1 PHE L 73 8.291 8.097 50.163 1.00 0.00 C +ATOM 1099 CD2 PHE L 73 9.948 7.835 48.417 1.00 0.00 C +ATOM 1100 CE1 PHE L 73 7.595 8.996 49.353 1.00 0.00 C +ATOM 1101 CE2 PHE L 73 9.243 8.734 47.618 1.00 0.00 C +ATOM 1102 CZ PHE L 73 8.069 9.315 48.086 1.00 0.00 C +ATOM 0 H PHE L 73 11.256 4.008 50.645 1.00 0.00 H new +ATOM 0 HA PHE L 73 9.052 5.324 51.557 1.00 0.00 H new +ATOM 0 HB2 PHE L 73 10.465 7.025 51.394 1.00 0.00 H new +ATOM 0 HB3 PHE L 73 11.144 6.445 50.116 1.00 0.00 H new +ATOM 0 HD1 PHE L 73 7.971 7.885 51.010 1.00 0.00 H new +ATOM 0 HD2 PHE L 73 10.733 7.447 48.103 1.00 0.00 H new +ATOM 0 HE1 PHE L 73 6.809 9.384 49.663 1.00 0.00 H new +ATOM 0 HE2 PHE L 73 9.559 8.946 46.769 1.00 0.00 H new +ATOM 0 HZ PHE L 73 7.602 9.916 47.552 1.00 0.00 H new +ATOM 1112 N SER L 74 7.829 4.599 49.581 1.00 0.00 N +ATOM 1113 CA SER L 74 7.109 3.982 48.502 1.00 0.00 C +ATOM 1114 C SER L 74 6.001 4.878 48.012 1.00 0.00 C +ATOM 1115 O SER L 74 5.503 5.779 48.689 1.00 0.00 O +ATOM 1116 CB SER L 74 6.504 2.658 48.944 1.00 0.00 C +ATOM 1117 OG SER L 74 7.528 1.698 49.138 1.00 0.00 O +ATOM 0 H SER L 74 7.333 4.995 50.161 1.00 0.00 H new +ATOM 0 HA SER L 74 7.742 3.828 47.784 1.00 0.00 H new +ATOM 0 HB2 SER L 74 6.005 2.780 49.767 1.00 0.00 H new +ATOM 0 HB3 SER L 74 5.876 2.342 48.276 1.00 0.00 H new +ATOM 0 HG SER L 74 7.187 0.970 49.383 1.00 0.00 H new +ATOM 1123 N ILE L 75 5.728 4.637 46.729 1.00 0.00 N +ATOM 1124 CA ILE L 75 4.621 5.267 46.031 1.00 0.00 C +ATOM 1125 C ILE L 75 4.064 4.139 45.177 1.00 0.00 C +ATOM 1126 O ILE L 75 4.783 3.467 44.443 1.00 0.00 O +ATOM 1127 CB ILE L 75 5.055 6.434 45.091 1.00 0.00 C +ATOM 1128 CG1 ILE L 75 6.040 7.392 45.774 1.00 0.00 C +ATOM 1129 CG2 ILE L 75 3.789 7.200 44.689 1.00 0.00 C +ATOM 1130 CD1 ILE L 75 6.683 8.384 44.808 1.00 0.00 C +ATOM 0 H ILE L 75 6.187 4.098 46.240 1.00 0.00 H new +ATOM 0 HA ILE L 75 3.999 5.662 46.662 1.00 0.00 H new +ATOM 0 HB ILE L 75 5.510 6.064 44.318 1.00 0.00 H new +ATOM 0 HG12 ILE L 75 5.575 7.882 46.470 1.00 0.00 H new +ATOM 0 HG13 ILE L 75 6.736 6.875 46.208 1.00 0.00 H new +ATOM 0 HG21 ILE L 75 4.028 7.935 44.102 1.00 0.00 H new +ATOM 0 HG22 ILE L 75 3.182 6.602 44.227 1.00 0.00 H new +ATOM 0 HG23 ILE L 75 3.356 7.549 45.484 1.00 0.00 H new +ATOM 0 HD11 ILE L 75 7.293 8.961 45.294 1.00 0.00 H new +ATOM 0 HD12 ILE L 75 7.172 7.900 44.125 1.00 0.00 H new +ATOM 0 HD13 ILE L 75 5.993 8.923 44.390 1.00 0.00 H new +ATOM 1142 N SER L 76 2.777 3.877 45.336 1.00 0.00 N +ATOM 1143 CA SER L 76 2.087 2.889 44.531 1.00 0.00 C +ATOM 1144 C SER L 76 1.017 3.644 43.753 1.00 0.00 C +ATOM 1145 O SER L 76 0.673 4.771 44.117 1.00 0.00 O +ATOM 1146 CB SER L 76 1.460 1.807 45.433 1.00 0.00 C +ATOM 1147 OG SER L 76 0.284 2.197 46.125 1.00 0.00 O +ATOM 0 H SER L 76 2.278 4.269 45.916 1.00 0.00 H new +ATOM 0 HA SER L 76 2.694 2.433 43.927 1.00 0.00 H new +ATOM 0 HB2 SER L 76 1.254 1.032 44.887 1.00 0.00 H new +ATOM 0 HB3 SER L 76 2.122 1.527 46.084 1.00 0.00 H new +ATOM 0 HG SER L 76 0.006 1.555 46.590 1.00 0.00 H new +ATOM 1153 N ASN L 77 0.492 3.048 42.675 1.00 0.00 N +ATOM 1154 CA ASN L 77 -0.500 3.687 41.816 1.00 0.00 C +ATOM 1155 C ASN L 77 -0.038 5.039 41.288 1.00 0.00 C +ATOM 1156 O ASN L 77 -0.621 6.101 41.545 1.00 0.00 O +ATOM 1157 CB ASN L 77 -1.839 3.846 42.569 1.00 0.00 C +ATOM 1158 CG ASN L 77 -2.530 2.519 42.823 1.00 0.00 C +ATOM 1159 OD1 ASN L 77 -2.706 1.704 41.918 1.00 0.00 O +ATOM 1160 ND2 ASN L 77 -2.944 2.262 44.058 1.00 0.00 N +ATOM 0 H ASN L 77 0.707 2.254 42.424 1.00 0.00 H new +ATOM 0 HA ASN L 77 -0.622 3.106 41.049 1.00 0.00 H new +ATOM 0 HB2 ASN L 77 -1.678 4.290 43.416 1.00 0.00 H new +ATOM 0 HB3 ASN L 77 -2.428 4.420 42.055 1.00 0.00 H new +ATOM 0 HD21 ASN L 77 -3.340 1.519 44.233 1.00 0.00 H new +ATOM 0 HD22 ASN L 77 -2.816 2.839 44.683 1.00 0.00 H new +ATOM 1167 N LEU L 78 1.084 4.950 40.566 1.00 0.00 N +ATOM 1168 CA LEU L 78 1.696 6.098 39.916 1.00 0.00 C +ATOM 1169 C LEU L 78 0.809 6.807 38.905 1.00 0.00 C +ATOM 1170 O LEU L 78 0.111 6.222 38.071 1.00 0.00 O +ATOM 1171 CB LEU L 78 2.977 5.705 39.188 1.00 0.00 C +ATOM 1172 CG LEU L 78 4.361 5.740 39.837 1.00 0.00 C +ATOM 1173 CD1 LEU L 78 4.326 6.380 41.217 1.00 0.00 C +ATOM 1174 CD2 LEU L 78 4.876 4.326 39.898 1.00 0.00 C +ATOM 0 H LEU L 78 1.510 4.213 40.443 1.00 0.00 H new +ATOM 0 HA LEU L 78 1.869 6.710 40.649 1.00 0.00 H new +ATOM 0 HB2 LEU L 78 2.845 4.797 38.875 1.00 0.00 H new +ATOM 0 HB3 LEU L 78 3.029 6.271 38.402 1.00 0.00 H new +ATOM 0 HG LEU L 78 4.957 6.290 39.305 1.00 0.00 H new +ATOM 0 HD11 LEU L 78 5.219 6.384 41.595 1.00 0.00 H new +ATOM 0 HD12 LEU L 78 4.003 7.292 41.143 1.00 0.00 H new +ATOM 0 HD13 LEU L 78 3.733 5.873 41.794 1.00 0.00 H new +ATOM 0 HD21 LEU L 78 5.756 4.319 40.307 1.00 0.00 H new +ATOM 0 HD22 LEU L 78 4.270 3.783 40.426 1.00 0.00 H new +ATOM 0 HD23 LEU L 78 4.934 3.964 39.000 1.00 0.00 H new +ATOM 1186 N GLU L 79 0.885 8.123 39.066 1.00 0.00 N +ATOM 1187 CA GLU L 79 0.151 9.085 38.266 1.00 0.00 C +ATOM 1188 C GLU L 79 1.227 9.917 37.560 1.00 0.00 C +ATOM 1189 O GLU L 79 2.309 10.077 38.123 1.00 0.00 O +ATOM 1190 CB GLU L 79 -0.723 9.972 39.185 1.00 0.00 C +ATOM 1191 CG GLU L 79 -1.903 9.291 39.896 1.00 0.00 C +ATOM 1192 CD GLU L 79 -2.766 10.154 40.833 1.00 0.00 C +ATOM 1193 OE1 GLU L 79 -3.145 11.274 40.475 1.00 0.00 O +ATOM 1194 OE2 GLU L 79 -3.087 9.692 41.930 1.00 0.00 O +ATOM 0 H GLU L 79 1.382 8.489 39.664 1.00 0.00 H new +ATOM 0 HA GLU L 79 -0.447 8.664 37.629 1.00 0.00 H new +ATOM 0 HB2 GLU L 79 -0.148 10.363 39.862 1.00 0.00 H new +ATOM 0 HB3 GLU L 79 -1.073 10.704 38.653 1.00 0.00 H new +ATOM 0 HG2 GLU L 79 -2.484 8.915 39.217 1.00 0.00 H new +ATOM 0 HG3 GLU L 79 -1.552 8.548 40.412 1.00 0.00 H new +ATOM 1201 N PRO L 80 1.047 10.463 36.344 1.00 0.00 N +ATOM 1202 CA PRO L 80 2.008 11.344 35.665 1.00 0.00 C +ATOM 1203 C PRO L 80 2.540 12.495 36.507 1.00 0.00 C +ATOM 1204 O PRO L 80 3.722 12.808 36.436 1.00 0.00 O +ATOM 1205 CB PRO L 80 1.263 11.814 34.446 1.00 0.00 C +ATOM 1206 CG PRO L 80 0.415 10.602 34.104 1.00 0.00 C +ATOM 1207 CD PRO L 80 -0.105 10.205 35.482 1.00 0.00 C +ATOM 0 HA PRO L 80 2.825 10.865 35.456 1.00 0.00 H new +ATOM 0 HB2 PRO L 80 0.720 12.596 34.632 1.00 0.00 H new +ATOM 0 HB3 PRO L 80 1.864 12.052 33.723 1.00 0.00 H new +ATOM 0 HG2 PRO L 80 -0.304 10.820 33.490 1.00 0.00 H new +ATOM 0 HG3 PRO L 80 0.936 9.895 33.692 1.00 0.00 H new +ATOM 0 HD2 PRO L 80 -0.876 10.733 35.743 1.00 0.00 H new +ATOM 0 HD3 PRO L 80 -0.376 9.274 35.511 1.00 0.00 H new +ATOM 1215 N GLU L 81 1.662 13.101 37.324 1.00 0.00 N +ATOM 1216 CA GLU L 81 2.001 14.188 38.246 1.00 0.00 C +ATOM 1217 C GLU L 81 3.167 13.897 39.201 1.00 0.00 C +ATOM 1218 O GLU L 81 3.825 14.826 39.653 1.00 0.00 O +ATOM 1219 CB GLU L 81 0.754 14.563 39.074 1.00 0.00 C +ATOM 1220 CG GLU L 81 0.186 13.458 39.990 1.00 0.00 C +ATOM 1221 CD GLU L 81 -1.048 13.779 40.825 1.00 0.00 C +ATOM 1222 OE1 GLU L 81 -1.875 14.592 40.417 1.00 0.00 O +ATOM 1223 OE2 GLU L 81 -1.199 13.180 41.888 1.00 0.00 O +ATOM 0 H GLU L 81 0.831 12.881 37.354 1.00 0.00 H new +ATOM 0 HA GLU L 81 2.299 14.920 37.683 1.00 0.00 H new +ATOM 0 HB2 GLU L 81 0.973 15.332 39.624 1.00 0.00 H new +ATOM 0 HB3 GLU L 81 0.054 14.841 38.462 1.00 0.00 H new +ATOM 0 HG2 GLU L 81 -0.023 12.691 39.434 1.00 0.00 H new +ATOM 0 HG3 GLU L 81 0.892 13.184 40.597 1.00 0.00 H new +ATOM 1230 N ASP L 82 3.460 12.616 39.485 1.00 0.00 N +ATOM 1231 CA ASP L 82 4.541 12.189 40.367 1.00 0.00 C +ATOM 1232 C ASP L 82 5.932 12.147 39.716 1.00 0.00 C +ATOM 1233 O ASP L 82 6.871 11.558 40.260 1.00 0.00 O +ATOM 1234 CB ASP L 82 4.232 10.795 40.929 1.00 0.00 C +ATOM 1235 CG ASP L 82 2.833 10.504 41.451 1.00 0.00 C +ATOM 1236 OD1 ASP L 82 2.103 11.405 41.850 1.00 0.00 O +ATOM 1237 OD2 ASP L 82 2.469 9.340 41.449 1.00 0.00 O +ATOM 0 H ASP L 82 3.016 11.958 39.155 1.00 0.00 H new +ATOM 0 HA ASP L 82 4.580 12.864 41.062 1.00 0.00 H new +ATOM 0 HB2 ASP L 82 4.425 10.149 40.232 1.00 0.00 H new +ATOM 0 HB3 ASP L 82 4.856 10.626 41.653 1.00 0.00 H new +ATOM 1242 N ILE L 83 6.089 12.711 38.512 1.00 0.00 N +ATOM 1243 CA ILE L 83 7.391 12.848 37.866 1.00 0.00 C +ATOM 1244 C ILE L 83 8.124 13.982 38.598 1.00 0.00 C +ATOM 1245 O ILE L 83 7.704 15.144 38.600 1.00 0.00 O +ATOM 1246 CB ILE L 83 7.139 13.145 36.348 1.00 0.00 C +ATOM 1247 CG1 ILE L 83 6.692 11.852 35.668 1.00 0.00 C +ATOM 1248 CG2 ILE L 83 8.380 13.680 35.662 1.00 0.00 C +ATOM 1249 CD1 ILE L 83 5.961 12.102 34.338 1.00 0.00 C +ATOM 0 H ILE L 83 5.436 13.025 38.049 1.00 0.00 H new +ATOM 0 HA ILE L 83 7.941 12.051 37.913 1.00 0.00 H new +ATOM 0 HB ILE L 83 6.453 13.827 36.277 1.00 0.00 H new +ATOM 0 HG12 ILE L 83 7.467 11.292 35.506 1.00 0.00 H new +ATOM 0 HG13 ILE L 83 6.107 11.362 36.267 1.00 0.00 H new +ATOM 0 HG21 ILE L 83 8.185 13.851 34.727 1.00 0.00 H new +ATOM 0 HG22 ILE L 83 8.657 14.505 36.090 1.00 0.00 H new +ATOM 0 HG23 ILE L 83 9.094 13.027 35.729 1.00 0.00 H new +ATOM 0 HD11 ILE L 83 5.699 11.253 33.948 1.00 0.00 H new +ATOM 0 HD12 ILE L 83 5.171 12.641 34.499 1.00 0.00 H new +ATOM 0 HD13 ILE L 83 6.552 12.570 33.727 1.00 0.00 H new +ATOM 1261 N ALA L 84 9.231 13.589 39.247 1.00 0.00 N +ATOM 1262 CA ALA L 84 10.047 14.470 40.082 1.00 0.00 C +ATOM 1263 C ALA L 84 11.359 13.806 40.512 1.00 0.00 C +ATOM 1264 O ALA L 84 11.556 12.618 40.252 1.00 0.00 O +ATOM 1265 CB ALA L 84 9.294 14.833 41.359 1.00 0.00 C +ATOM 0 H ALA L 84 9.530 12.784 39.209 1.00 0.00 H new +ATOM 0 HA ALA L 84 10.239 15.255 39.545 1.00 0.00 H new +ATOM 0 HB1 ALA L 84 9.844 15.417 41.904 1.00 0.00 H new +ATOM 0 HB2 ALA L 84 8.469 15.288 41.130 1.00 0.00 H new +ATOM 0 HB3 ALA L 84 9.090 14.025 41.855 1.00 0.00 H new +ATOM 1271 N THR L 85 12.313 14.524 41.127 1.00 0.00 N +ATOM 1272 CA THR L 85 13.477 13.873 41.723 1.00 0.00 C +ATOM 1273 C THR L 85 13.156 13.881 43.207 1.00 0.00 C +ATOM 1274 O THR L 85 12.779 14.901 43.775 1.00 0.00 O +ATOM 1275 CB THR L 85 14.804 14.632 41.519 1.00 0.00 C +ATOM 1276 OG1 THR L 85 14.978 14.847 40.125 1.00 0.00 O +ATOM 1277 CG2 THR L 85 15.997 13.836 42.040 1.00 0.00 C +ATOM 0 H THR L 85 12.300 15.380 41.206 1.00 0.00 H new +ATOM 0 HA THR L 85 13.614 13.002 41.319 1.00 0.00 H new +ATOM 0 HB THR L 85 14.762 15.467 42.010 1.00 0.00 H new +ATOM 0 HG1 THR L 85 15.697 15.262 39.993 1.00 0.00 H new +ATOM 0 HG21 THR L 85 16.812 14.342 41.896 1.00 0.00 H new +ATOM 0 HG22 THR L 85 15.885 13.668 42.989 1.00 0.00 H new +ATOM 0 HG23 THR L 85 16.054 12.991 41.567 1.00 0.00 H new +ATOM 1285 N TYR L 86 13.311 12.728 43.848 1.00 0.00 N +ATOM 1286 CA TYR L 86 12.974 12.556 45.249 1.00 0.00 C +ATOM 1287 C TYR L 86 14.182 12.453 46.151 1.00 0.00 C +ATOM 1288 O TYR L 86 15.169 11.799 45.832 1.00 0.00 O +ATOM 1289 CB TYR L 86 12.117 11.299 45.424 1.00 0.00 C +ATOM 1290 CG TYR L 86 10.751 11.387 44.758 1.00 0.00 C +ATOM 1291 CD1 TYR L 86 10.602 11.096 43.395 1.00 0.00 C +ATOM 1292 CD2 TYR L 86 9.647 11.763 45.524 1.00 0.00 C +ATOM 1293 CE1 TYR L 86 9.344 11.181 42.798 1.00 0.00 C +ATOM 1294 CE2 TYR L 86 8.389 11.850 44.931 1.00 0.00 C +ATOM 1295 CZ TYR L 86 8.247 11.558 43.573 1.00 0.00 C +ATOM 1296 OH TYR L 86 6.998 11.643 43.001 1.00 0.00 O +ATOM 0 H TYR L 86 13.619 12.017 43.474 1.00 0.00 H new +ATOM 0 HA TYR L 86 12.486 13.352 45.512 1.00 0.00 H new +ATOM 0 HB2 TYR L 86 12.596 10.538 45.060 1.00 0.00 H new +ATOM 0 HB3 TYR L 86 11.995 11.131 46.371 1.00 0.00 H new +ATOM 0 HD1 TYR L 86 11.341 10.846 42.889 1.00 0.00 H new +ATOM 0 HD2 TYR L 86 9.750 11.955 46.428 1.00 0.00 H new +ATOM 0 HE1 TYR L 86 9.238 10.989 41.894 1.00 0.00 H new +ATOM 0 HE2 TYR L 86 7.649 12.101 45.436 1.00 0.00 H new +ATOM 0 HH TYR L 86 7.070 11.609 42.165 1.00 0.00 H new +ATOM 1306 N TYR L 87 14.103 13.115 47.301 1.00 0.00 N +ATOM 1307 CA TYR L 87 15.202 13.100 48.251 1.00 0.00 C +ATOM 1308 C TYR L 87 14.812 12.669 49.654 1.00 0.00 C +ATOM 1309 O TYR L 87 13.699 12.916 50.108 1.00 0.00 O +ATOM 1310 CB TYR L 87 15.817 14.478 48.353 1.00 0.00 C +ATOM 1311 CG TYR L 87 16.403 15.000 47.049 1.00 0.00 C +ATOM 1312 CD1 TYR L 87 17.738 14.727 46.732 1.00 0.00 C +ATOM 1313 CD2 TYR L 87 15.616 15.770 46.187 1.00 0.00 C +ATOM 1314 CE1 TYR L 87 18.289 15.225 45.556 1.00 0.00 C +ATOM 1315 CE2 TYR L 87 16.166 16.267 45.009 1.00 0.00 C +ATOM 1316 CZ TYR L 87 17.496 15.991 44.710 1.00 0.00 C +ATOM 1317 OH TYR L 87 18.040 16.513 43.564 1.00 0.00 O +ATOM 0 H TYR L 87 13.421 13.578 47.547 1.00 0.00 H new +ATOM 0 HA TYR L 87 15.826 12.444 47.904 1.00 0.00 H new +ATOM 0 HB2 TYR L 87 15.141 15.100 48.664 1.00 0.00 H new +ATOM 0 HB3 TYR L 87 16.516 14.460 49.025 1.00 0.00 H new +ATOM 0 HD1 TYR L 87 18.257 14.213 47.307 1.00 0.00 H new +ATOM 0 HD2 TYR L 87 14.729 15.949 46.400 1.00 0.00 H new +ATOM 0 HE1 TYR L 87 19.176 15.048 45.339 1.00 0.00 H new +ATOM 0 HE2 TYR L 87 15.650 16.778 44.428 1.00 0.00 H new +ATOM 0 HH TYR L 87 18.068 15.919 42.971 1.00 0.00 H new +ATOM 1327 N CYS L 88 15.699 11.946 50.338 1.00 0.00 N +ATOM 1328 CA CYS L 88 15.511 11.735 51.760 1.00 0.00 C +ATOM 1329 C CYS L 88 16.321 12.825 52.441 1.00 0.00 C +ATOM 1330 O CYS L 88 17.158 13.492 51.826 1.00 0.00 O +ATOM 1331 CB CYS L 88 16.016 10.377 52.235 1.00 0.00 C +ATOM 1332 SG CYS L 88 17.772 9.998 52.046 1.00 0.00 S +ATOM 0 H CYS L 88 16.400 11.579 50.001 1.00 0.00 H new +ATOM 0 HA CYS L 88 14.564 11.761 51.970 1.00 0.00 H new +ATOM 0 HB2 CYS L 88 15.795 10.293 53.176 1.00 0.00 H new +ATOM 0 HB3 CYS L 88 15.514 9.694 51.763 1.00 0.00 H new +ATOM 1337 N LEU L 89 16.043 13.029 53.722 1.00 0.00 N +ATOM 1338 CA LEU L 89 16.713 14.048 54.505 1.00 0.00 C +ATOM 1339 C LEU L 89 16.689 13.667 55.970 1.00 0.00 C +ATOM 1340 O LEU L 89 15.617 13.594 56.568 1.00 0.00 O +ATOM 1341 CB LEU L 89 16.027 15.402 54.368 1.00 0.00 C +ATOM 1342 CG LEU L 89 16.540 16.515 55.278 1.00 0.00 C +ATOM 1343 CD1 LEU L 89 17.841 17.089 54.757 1.00 0.00 C +ATOM 1344 CD2 LEU L 89 15.485 17.585 55.361 1.00 0.00 C +ATOM 0 H LEU L 89 15.458 12.577 54.161 1.00 0.00 H new +ATOM 0 HA LEU L 89 17.623 14.113 54.174 1.00 0.00 H new +ATOM 0 HB2 LEU L 89 16.115 15.696 53.448 1.00 0.00 H new +ATOM 0 HB3 LEU L 89 15.080 15.282 54.538 1.00 0.00 H new +ATOM 0 HG LEU L 89 16.718 16.155 56.161 1.00 0.00 H new +ATOM 0 HD11 LEU L 89 18.145 17.793 55.351 1.00 0.00 H new +ATOM 0 HD12 LEU L 89 18.511 16.388 54.716 1.00 0.00 H new +ATOM 0 HD13 LEU L 89 17.701 17.454 53.869 1.00 0.00 H new +ATOM 0 HD21 LEU L 89 15.795 18.302 55.937 1.00 0.00 H new +ATOM 0 HD22 LEU L 89 15.310 17.936 54.474 1.00 0.00 H new +ATOM 0 HD23 LEU L 89 14.669 17.208 55.726 1.00 0.00 H new +ATOM 1356 N GLN L 90 17.859 13.444 56.572 1.00 0.00 N +ATOM 1357 CA GLN L 90 17.890 13.187 57.995 1.00 0.00 C +ATOM 1358 C GLN L 90 18.035 14.545 58.657 1.00 0.00 C +ATOM 1359 O GLN L 90 18.791 15.413 58.205 1.00 0.00 O +ATOM 1360 CB GLN L 90 19.071 12.260 58.373 1.00 0.00 C +ATOM 1361 CG GLN L 90 20.523 12.728 58.305 1.00 0.00 C +ATOM 1362 CD GLN L 90 20.929 13.693 59.410 1.00 0.00 C +ATOM 1363 OE1 GLN L 90 20.415 13.632 60.525 1.00 0.00 O +ATOM 1364 NE2 GLN L 90 21.809 14.648 59.135 1.00 0.00 N +ATOM 0 H GLN L 90 18.624 13.439 56.179 1.00 0.00 H new +ATOM 0 HA GLN L 90 17.085 12.731 58.287 1.00 0.00 H new +ATOM 0 HB2 GLN L 90 18.915 11.966 59.284 1.00 0.00 H new +ATOM 0 HB3 GLN L 90 19.003 11.476 57.806 1.00 0.00 H new +ATOM 0 HG2 GLN L 90 21.103 11.951 58.341 1.00 0.00 H new +ATOM 0 HG3 GLN L 90 20.673 13.155 57.447 1.00 0.00 H new +ATOM 0 HE21 GLN L 90 22.168 14.690 58.355 1.00 0.00 H new +ATOM 0 HE22 GLN L 90 22.020 15.225 59.737 1.00 0.00 H new +ATOM 1373 N TYR L 91 17.281 14.744 59.729 1.00 0.00 N +ATOM 1374 CA TYR L 91 17.406 15.966 60.497 1.00 0.00 C +ATOM 1375 C TYR L 91 17.627 15.628 61.974 1.00 0.00 C +ATOM 1376 O TYR L 91 17.242 16.365 62.886 1.00 0.00 O +ATOM 1377 CB TYR L 91 16.140 16.827 60.272 1.00 0.00 C +ATOM 1378 CG TYR L 91 14.803 16.132 60.501 1.00 0.00 C +ATOM 1379 CD1 TYR L 91 14.283 15.288 59.521 1.00 0.00 C +ATOM 1380 CD2 TYR L 91 14.108 16.327 61.695 1.00 0.00 C +ATOM 1381 CE1 TYR L 91 13.074 14.635 59.732 1.00 0.00 C +ATOM 1382 CE2 TYR L 91 12.896 15.674 61.900 1.00 0.00 C +ATOM 1383 CZ TYR L 91 12.392 14.833 60.918 1.00 0.00 C +ATOM 1384 OH TYR L 91 11.196 14.193 61.118 1.00 0.00 O +ATOM 0 H TYR L 91 16.696 14.187 60.025 1.00 0.00 H new +ATOM 0 HA TYR L 91 18.175 16.480 60.205 1.00 0.00 H new +ATOM 0 HB2 TYR L 91 16.187 17.598 60.859 1.00 0.00 H new +ATOM 0 HB3 TYR L 91 16.157 17.162 59.362 1.00 0.00 H new +ATOM 0 HD1 TYR L 91 14.746 15.161 58.724 1.00 0.00 H new +ATOM 0 HD2 TYR L 91 14.453 16.890 62.350 1.00 0.00 H new +ATOM 0 HE1 TYR L 91 12.727 14.069 59.080 1.00 0.00 H new +ATOM 0 HE2 TYR L 91 12.426 15.801 62.692 1.00 0.00 H new +ATOM 0 HH TYR L 91 10.891 14.398 61.873 1.00 0.00 H new +ATOM 1394 N TYR L 92 18.299 14.486 62.203 1.00 0.00 N +ATOM 1395 CA TYR L 92 18.618 14.014 63.544 1.00 0.00 C +ATOM 1396 C TYR L 92 19.750 14.825 64.162 1.00 0.00 C +ATOM 1397 O TYR L 92 19.683 15.191 65.337 1.00 0.00 O +ATOM 1398 CB TYR L 92 19.005 12.522 63.499 1.00 0.00 C +ATOM 1399 CG TYR L 92 19.439 12.001 64.864 1.00 0.00 C +ATOM 1400 CD1 TYR L 92 18.573 12.079 65.968 1.00 0.00 C +ATOM 1401 CD2 TYR L 92 20.743 11.521 65.027 1.00 0.00 C +ATOM 1402 CE1 TYR L 92 19.016 11.694 67.236 1.00 0.00 C +ATOM 1403 CE2 TYR L 92 21.191 11.133 66.290 1.00 0.00 C +ATOM 1404 CZ TYR L 92 20.327 11.226 67.385 1.00 0.00 C +ATOM 1405 OH TYR L 92 20.796 10.870 68.636 1.00 0.00 O +ATOM 0 H TYR L 92 18.579 13.968 61.576 1.00 0.00 H new +ATOM 0 HA TYR L 92 17.829 14.127 64.097 1.00 0.00 H new +ATOM 0 HB2 TYR L 92 18.250 12.003 63.181 1.00 0.00 H new +ATOM 0 HB3 TYR L 92 19.725 12.395 62.862 1.00 0.00 H new +ATOM 0 HD1 TYR L 92 17.703 12.388 65.854 1.00 0.00 H new +ATOM 0 HD2 TYR L 92 21.311 11.461 64.293 1.00 0.00 H new +ATOM 0 HE1 TYR L 92 18.448 11.748 67.970 1.00 0.00 H new +ATOM 0 HE2 TYR L 92 22.058 10.815 66.403 1.00 0.00 H new +ATOM 0 HH TYR L 92 21.592 10.609 68.573 1.00 0.00 H new +ATOM 1415 N ASN L 93 20.811 15.051 63.392 1.00 0.00 N +ATOM 1416 CA ASN L 93 21.908 15.894 63.818 1.00 0.00 C +ATOM 1417 C ASN L 93 22.313 16.638 62.559 1.00 0.00 C +ATOM 1418 O ASN L 93 22.883 16.084 61.613 1.00 0.00 O +ATOM 1419 CB ASN L 93 23.063 15.054 64.342 1.00 0.00 C +ATOM 1420 CG ASN L 93 24.249 15.911 64.762 1.00 0.00 C +ATOM 1421 OD1 ASN L 93 25.311 15.855 64.140 1.00 0.00 O +ATOM 1422 ND2 ASN L 93 24.089 16.733 65.803 1.00 0.00 N +ATOM 0 H ASN L 93 20.910 14.716 62.606 1.00 0.00 H new +ATOM 0 HA ASN L 93 21.659 16.491 64.541 1.00 0.00 H new +ATOM 0 HB2 ASN L 93 22.761 14.528 65.099 1.00 0.00 H new +ATOM 0 HB3 ASN L 93 23.344 14.429 63.656 1.00 0.00 H new +ATOM 0 HD21 ASN L 93 24.737 17.240 66.054 1.00 0.00 H new +ATOM 0 HD22 ASN L 93 23.338 16.755 66.222 1.00 0.00 H new +ATOM 1429 N LEU L 94 21.976 17.934 62.619 1.00 0.00 N +ATOM 1430 CA LEU L 94 22.087 18.878 61.513 1.00 0.00 C +ATOM 1431 C LEU L 94 21.223 18.366 60.342 1.00 0.00 C +ATOM 1432 O LEU L 94 20.175 17.761 60.601 1.00 0.00 O +ATOM 1433 CB LEU L 94 23.585 19.034 61.127 1.00 0.00 C +ATOM 1434 CG LEU L 94 24.616 19.486 62.180 1.00 0.00 C +ATOM 1435 CD1 LEU L 94 25.949 19.724 61.495 1.00 0.00 C +ATOM 1436 CD2 LEU L 94 24.187 20.789 62.852 1.00 0.00 C +ATOM 0 H LEU L 94 21.665 18.294 63.335 1.00 0.00 H new +ATOM 0 HA LEU L 94 21.760 19.757 61.762 1.00 0.00 H new +ATOM 0 HB2 LEU L 94 23.883 18.178 60.782 1.00 0.00 H new +ATOM 0 HB3 LEU L 94 23.628 19.666 60.393 1.00 0.00 H new +ATOM 0 HG LEU L 94 24.685 18.791 62.853 1.00 0.00 H new +ATOM 0 HD11 LEU L 94 26.604 20.009 62.151 1.00 0.00 H new +ATOM 0 HD12 LEU L 94 26.249 18.902 61.075 1.00 0.00 H new +ATOM 0 HD13 LEU L 94 25.848 20.413 60.820 1.00 0.00 H new +ATOM 0 HD21 LEU L 94 24.852 21.049 63.508 1.00 0.00 H new +ATOM 0 HD22 LEU L 94 24.103 21.486 62.183 1.00 0.00 H new +ATOM 0 HD23 LEU L 94 23.332 20.660 63.292 1.00 0.00 H new +ATOM 1448 N ARG L 96 21.561 18.608 59.062 1.00 0.00 N +ATOM 1449 CA ARG L 96 20.810 18.081 57.923 1.00 0.00 C +ATOM 1450 C ARG L 96 21.689 17.485 56.841 1.00 0.00 C +ATOM 1451 O ARG L 96 22.782 17.976 56.552 1.00 0.00 O +ATOM 1452 CB ARG L 96 19.968 19.149 57.243 1.00 0.00 C +ATOM 1453 CG ARG L 96 18.632 19.432 57.901 1.00 0.00 C +ATOM 1454 CD ARG L 96 18.730 20.695 58.715 1.00 0.00 C +ATOM 1455 NE ARG L 96 17.505 20.934 59.459 1.00 0.00 N +ATOM 1456 CZ ARG L 96 17.385 20.602 60.747 1.00 0.00 C +ATOM 1457 NH1 ARG L 96 18.368 20.023 61.434 1.00 0.00 N +ATOM 1458 NH2 ARG L 96 16.264 20.900 61.377 1.00 0.00 N +ATOM 0 H ARG L 96 22.239 19.087 58.837 1.00 0.00 H new +ATOM 0 HA ARG L 96 20.254 17.391 58.317 1.00 0.00 H new +ATOM 0 HB2 ARG L 96 20.479 19.973 57.213 1.00 0.00 H new +ATOM 0 HB3 ARG L 96 19.810 18.880 56.325 1.00 0.00 H new +ATOM 0 HG2 ARG L 96 17.941 19.524 57.226 1.00 0.00 H new +ATOM 0 HG3 ARG L 96 18.377 18.689 58.469 1.00 0.00 H new +ATOM 0 HD2 ARG L 96 19.478 20.630 59.330 1.00 0.00 H new +ATOM 0 HD3 ARG L 96 18.908 21.448 58.130 1.00 0.00 H new +ATOM 0 HE ARG L 96 16.838 21.300 59.058 1.00 0.00 H new +ATOM 0 HH11 ARG L 96 19.117 19.849 61.049 1.00 0.00 H new +ATOM 0 HH12 ARG L 96 18.254 19.824 62.263 1.00 0.00 H new +ATOM 0 HH21 ARG L 96 15.629 21.300 60.958 1.00 0.00 H new +ATOM 0 HH22 ARG L 96 16.169 20.694 62.207 1.00 0.00 H new +ATOM 1472 N THR L 97 21.204 16.397 56.243 1.00 0.00 N +ATOM 1473 CA THR L 97 21.912 15.750 55.152 1.00 0.00 C +ATOM 1474 C THR L 97 20.894 15.192 54.162 1.00 0.00 C +ATOM 1475 O THR L 97 19.972 14.466 54.540 1.00 0.00 O +ATOM 1476 CB THR L 97 22.795 14.589 55.660 1.00 0.00 C +ATOM 1477 OG1 THR L 97 23.647 15.131 56.655 1.00 0.00 O +ATOM 1478 CG2 THR L 97 23.655 13.962 54.563 1.00 0.00 C +ATOM 0 H THR L 97 20.462 16.020 56.459 1.00 0.00 H new +ATOM 0 HA THR L 97 22.484 16.409 54.729 1.00 0.00 H new +ATOM 0 HB THR L 97 22.219 13.885 55.996 1.00 0.00 H new +ATOM 0 HG1 THR L 97 24.269 14.590 56.817 1.00 0.00 H new +ATOM 0 HG21 THR L 97 24.185 13.242 54.939 1.00 0.00 H new +ATOM 0 HG22 THR L 97 23.082 13.610 53.864 1.00 0.00 H new +ATOM 0 HG23 THR L 97 24.244 14.636 54.189 1.00 0.00 H new +ATOM 1486 N PHE L 98 21.016 15.566 52.886 1.00 0.00 N +ATOM 1487 CA PHE L 98 20.170 14.989 51.854 1.00 0.00 C +ATOM 1488 C PHE L 98 20.765 13.709 51.310 1.00 0.00 C +ATOM 1489 O PHE L 98 21.960 13.441 51.438 1.00 0.00 O +ATOM 1490 CB PHE L 98 19.997 15.910 50.665 1.00 0.00 C +ATOM 1491 CG PHE L 98 19.142 17.125 50.938 1.00 0.00 C +ATOM 1492 CD1 PHE L 98 17.749 17.014 50.902 1.00 0.00 C +ATOM 1493 CD2 PHE L 98 19.757 18.342 51.226 1.00 0.00 C +ATOM 1494 CE1 PHE L 98 16.970 18.145 51.159 1.00 0.00 C +ATOM 1495 CE2 PHE L 98 18.971 19.461 51.482 1.00 0.00 C +ATOM 1496 CZ PHE L 98 17.580 19.364 51.449 1.00 0.00 C +ATOM 0 H PHE L 98 21.581 16.150 52.604 1.00 0.00 H new +ATOM 0 HA PHE L 98 19.316 14.831 52.286 1.00 0.00 H new +ATOM 0 HB2 PHE L 98 20.872 16.204 50.367 1.00 0.00 H new +ATOM 0 HB3 PHE L 98 19.603 15.408 49.935 1.00 0.00 H new +ATOM 0 HD1 PHE L 98 17.346 16.198 50.710 1.00 0.00 H new +ATOM 0 HD2 PHE L 98 20.685 18.406 51.247 1.00 0.00 H new +ATOM 0 HE1 PHE L 98 16.042 18.084 51.136 1.00 0.00 H new +ATOM 0 HE2 PHE L 98 19.374 20.276 51.676 1.00 0.00 H new +ATOM 0 HZ PHE L 98 17.058 20.115 51.621 1.00 0.00 H new +ATOM 1506 N GLY L 99 19.905 12.897 50.700 1.00 0.00 N +ATOM 1507 CA GLY L 99 20.374 11.748 49.947 1.00 0.00 C +ATOM 1508 C GLY L 99 20.800 12.247 48.563 1.00 0.00 C +ATOM 1509 O GLY L 99 20.632 13.424 48.216 1.00 0.00 O +ATOM 0 H GLY L 99 19.051 12.996 50.712 1.00 0.00 H new +ATOM 0 HA2 GLY L 99 21.119 11.324 50.401 1.00 0.00 H new +ATOM 0 HA3 GLY L 99 19.673 11.082 49.869 1.00 0.00 H new +ATOM 1513 N GLY L 100 21.350 11.362 47.733 1.00 0.00 N +ATOM 1514 CA GLY L 100 21.772 11.741 46.390 1.00 0.00 C +ATOM 1515 C GLY L 100 20.634 11.972 45.399 1.00 0.00 C +ATOM 1516 O GLY L 100 20.878 12.490 44.309 1.00 0.00 O +ATOM 0 H GLY L 100 21.487 10.536 47.931 1.00 0.00 H new +ATOM 0 HA2 GLY L 100 22.302 12.551 46.448 1.00 0.00 H new +ATOM 0 HA3 GLY L 100 22.352 11.047 46.040 1.00 0.00 H new +ATOM 1520 N GLY L 101 19.391 11.607 45.742 1.00 0.00 N +ATOM 1521 CA GLY L 101 18.252 11.782 44.858 1.00 0.00 C +ATOM 1522 C GLY L 101 17.956 10.586 43.977 1.00 0.00 C +ATOM 1523 O GLY L 101 18.832 9.786 43.637 1.00 0.00 O +ATOM 0 H GLY L 101 19.194 11.250 46.499 1.00 0.00 H new +ATOM 0 HA2 GLY L 101 17.467 11.978 45.394 1.00 0.00 H new +ATOM 0 HA3 GLY L 101 18.410 12.555 44.294 1.00 0.00 H new +ATOM 1527 N THR L 102 16.663 10.484 43.638 1.00 0.00 N +ATOM 1528 CA THR L 102 16.158 9.477 42.719 1.00 0.00 C +ATOM 1529 C THR L 102 15.320 10.222 41.711 1.00 0.00 C +ATOM 1530 O THR L 102 14.235 10.697 42.030 1.00 0.00 O +ATOM 1531 CB THR L 102 15.240 8.421 43.378 1.00 0.00 C +ATOM 1532 OG1 THR L 102 15.943 7.837 44.474 1.00 0.00 O +ATOM 1533 CG2 THR L 102 14.846 7.324 42.380 1.00 0.00 C +ATOM 0 H THR L 102 16.054 11.008 43.944 1.00 0.00 H new +ATOM 0 HA THR L 102 16.918 9.000 42.350 1.00 0.00 H new +ATOM 0 HB THR L 102 14.426 8.854 43.681 1.00 0.00 H new +ATOM 0 HG1 THR L 102 16.615 7.423 44.187 1.00 0.00 H new +ATOM 0 HG21 THR L 102 14.272 6.677 42.820 1.00 0.00 H new +ATOM 0 HG22 THR L 102 14.372 7.721 41.633 1.00 0.00 H new +ATOM 0 HG23 THR L 102 15.645 6.879 42.056 1.00 0.00 H new +ATOM 1541 N LYS L 103 15.827 10.324 40.481 1.00 0.00 N +ATOM 1542 CA LYS L 103 15.107 10.974 39.395 1.00 0.00 C +ATOM 1543 C LYS L 103 14.137 9.943 38.847 1.00 0.00 C +ATOM 1544 O LYS L 103 14.546 8.902 38.334 1.00 0.00 O +ATOM 1545 CB LYS L 103 16.068 11.393 38.305 1.00 0.00 C +ATOM 1546 CG LYS L 103 15.476 12.368 37.298 1.00 0.00 C +ATOM 1547 CD LYS L 103 16.639 12.862 36.456 1.00 0.00 C +ATOM 1548 CE LYS L 103 16.347 14.215 35.814 1.00 0.00 C +ATOM 1549 NZ LYS L 103 17.489 14.603 35.007 1.00 0.00 N +ATOM 0 H LYS L 103 16.598 10.017 40.257 1.00 0.00 H new +ATOM 0 HA LYS L 103 14.648 11.768 39.709 1.00 0.00 H new +ATOM 0 HB2 LYS L 103 16.849 11.799 38.713 1.00 0.00 H new +ATOM 0 HB3 LYS L 103 16.373 10.602 37.834 1.00 0.00 H new +ATOM 0 HG2 LYS L 103 14.808 11.933 36.745 1.00 0.00 H new +ATOM 0 HG3 LYS L 103 15.035 13.106 37.748 1.00 0.00 H new +ATOM 0 HD2 LYS L 103 17.432 12.933 37.011 1.00 0.00 H new +ATOM 0 HD3 LYS L 103 16.835 12.212 35.763 1.00 0.00 H new +ATOM 0 HE2 LYS L 103 15.550 14.161 35.264 1.00 0.00 H new +ATOM 0 HE3 LYS L 103 16.176 14.882 36.498 1.00 0.00 H new +ATOM 0 HZ1 LYS L 103 17.330 15.392 34.627 1.00 0.00 H new +ATOM 0 HZ2 LYS L 103 18.211 14.663 35.524 1.00 0.00 H new +ATOM 0 HZ3 LYS L 103 17.627 13.992 34.375 1.00 0.00 H new +ATOM 1563 N LEU L 104 12.839 10.214 39.010 1.00 0.00 N +ATOM 1564 CA LEU L 104 11.804 9.287 38.583 1.00 0.00 C +ATOM 1565 C LEU L 104 11.102 9.670 37.284 1.00 0.00 C +ATOM 1566 O LEU L 104 10.701 10.811 37.046 1.00 0.00 O +ATOM 1567 CB LEU L 104 10.752 9.143 39.702 1.00 0.00 C +ATOM 1568 CG LEU L 104 9.508 8.250 39.513 1.00 0.00 C +ATOM 1569 CD1 LEU L 104 9.917 6.790 39.399 1.00 0.00 C +ATOM 1570 CD2 LEU L 104 8.573 8.413 40.704 1.00 0.00 C +ATOM 0 H LEU L 104 12.542 10.937 39.369 1.00 0.00 H new +ATOM 0 HA LEU L 104 12.258 8.448 38.406 1.00 0.00 H new +ATOM 0 HB2 LEU L 104 11.217 8.819 40.489 1.00 0.00 H new +ATOM 0 HB3 LEU L 104 10.432 10.035 39.908 1.00 0.00 H new +ATOM 0 HG LEU L 104 9.055 8.519 38.699 1.00 0.00 H new +ATOM 0 HD11 LEU L 104 9.126 6.241 39.281 1.00 0.00 H new +ATOM 0 HD12 LEU L 104 10.506 6.677 38.636 1.00 0.00 H new +ATOM 0 HD13 LEU L 104 10.380 6.519 40.207 1.00 0.00 H new +ATOM 0 HD21 LEU L 104 7.792 7.850 40.582 1.00 0.00 H new +ATOM 0 HD22 LEU L 104 9.035 8.153 41.516 1.00 0.00 H new +ATOM 0 HD23 LEU L 104 8.295 9.340 40.773 1.00 0.00 H new +ATOM 1582 N GLU L 105 10.983 8.625 36.465 1.00 0.00 N +ATOM 1583 CA GLU L 105 10.250 8.641 35.212 1.00 0.00 C +ATOM 1584 C GLU L 105 9.065 7.695 35.352 1.00 0.00 C +ATOM 1585 O GLU L 105 9.165 6.652 35.997 1.00 0.00 O +ATOM 1586 CB GLU L 105 11.122 8.148 34.070 1.00 0.00 C +ATOM 1587 CG GLU L 105 10.343 7.826 32.778 1.00 0.00 C +ATOM 1588 CD GLU L 105 11.160 7.131 31.716 1.00 0.00 C +ATOM 1589 OE1 GLU L 105 11.933 7.797 31.037 1.00 0.00 O +ATOM 1590 OE2 GLU L 105 11.013 5.925 31.560 1.00 0.00 O +ATOM 0 H GLU L 105 11.342 7.862 36.635 1.00 0.00 H new +ATOM 0 HA GLU L 105 9.965 9.548 35.019 1.00 0.00 H new +ATOM 0 HB2 GLU L 105 11.792 8.821 33.873 1.00 0.00 H new +ATOM 0 HB3 GLU L 105 11.596 7.352 34.358 1.00 0.00 H new +ATOM 0 HG2 GLU L 105 9.582 7.268 33.002 1.00 0.00 H new +ATOM 0 HG3 GLU L 105 9.991 8.652 32.411 1.00 0.00 H new +ATOM 1597 N ILE L 106 7.935 8.055 34.738 1.00 0.00 N +ATOM 1598 CA ILE L 106 6.782 7.168 34.689 1.00 0.00 C +ATOM 1599 C ILE L 106 6.458 6.852 33.237 1.00 0.00 C +ATOM 1600 O ILE L 106 6.225 7.723 32.397 1.00 0.00 O +ATOM 1601 CB ILE L 106 5.594 7.845 35.428 1.00 0.00 C +ATOM 1602 CG1 ILE L 106 5.904 7.715 36.919 1.00 0.00 C +ATOM 1603 CG2 ILE L 106 4.235 7.202 35.131 1.00 0.00 C +ATOM 1604 CD1 ILE L 106 5.116 8.670 37.823 1.00 0.00 C +ATOM 0 H ILE L 106 7.820 8.811 34.344 1.00 0.00 H new +ATOM 0 HA ILE L 106 6.968 6.328 35.136 1.00 0.00 H new +ATOM 0 HB ILE L 106 5.515 8.764 35.129 1.00 0.00 H new +ATOM 0 HG12 ILE L 106 5.723 6.803 37.196 1.00 0.00 H new +ATOM 0 HG13 ILE L 106 6.852 7.869 37.054 1.00 0.00 H new +ATOM 0 HG21 ILE L 106 3.541 7.670 35.621 1.00 0.00 H new +ATOM 0 HG22 ILE L 106 4.052 7.257 34.180 1.00 0.00 H new +ATOM 0 HG23 ILE L 106 4.251 6.271 35.403 1.00 0.00 H new +ATOM 0 HD11 ILE L 106 5.370 8.524 38.748 1.00 0.00 H new +ATOM 0 HD12 ILE L 106 5.313 9.587 37.575 1.00 0.00 H new +ATOM 0 HD13 ILE L 106 4.166 8.504 37.719 1.00 0.00 H new +ATOM 1616 N LYS L 107 6.493 5.540 32.987 1.00 0.00 N +ATOM 1617 CA LYS L 107 6.196 4.953 31.697 1.00 0.00 C +ATOM 1618 C LYS L 107 4.838 5.319 31.160 1.00 0.00 C +ATOM 1619 O LYS L 107 3.892 5.706 31.853 1.00 0.00 O +ATOM 1620 CB LYS L 107 6.238 3.437 31.728 1.00 0.00 C +ATOM 1621 CG LYS L 107 7.562 2.894 32.161 1.00 0.00 C +ATOM 1622 CD LYS L 107 7.549 1.403 31.977 1.00 0.00 C +ATOM 1623 CE LYS L 107 8.864 0.853 32.474 1.00 0.00 C +ATOM 1624 NZ LYS L 107 9.998 1.456 31.807 1.00 0.00 N +ATOM 0 H LYS L 107 6.697 4.958 33.586 1.00 0.00 H new +ATOM 0 HA LYS L 107 6.889 5.316 31.123 1.00 0.00 H new +ATOM 0 HB2 LYS L 107 5.549 3.112 32.329 1.00 0.00 H new +ATOM 0 HB3 LYS L 107 6.028 3.095 30.845 1.00 0.00 H new +ATOM 0 HG2 LYS L 107 8.276 3.292 31.639 1.00 0.00 H new +ATOM 0 HG3 LYS L 107 7.731 3.118 33.090 1.00 0.00 H new +ATOM 0 HD2 LYS L 107 6.811 1.008 32.467 1.00 0.00 H new +ATOM 0 HD3 LYS L 107 7.421 1.179 31.042 1.00 0.00 H new +ATOM 0 HE2 LYS L 107 8.935 1.004 33.429 1.00 0.00 H new +ATOM 0 HE3 LYS L 107 8.883 -0.107 32.337 1.00 0.00 H new +ATOM 0 HZ1 LYS L 107 10.668 0.871 31.772 1.00 0.00 H new +ATOM 0 HZ2 LYS L 107 9.766 1.691 30.981 1.00 0.00 H new +ATOM 0 HZ3 LYS L 107 10.259 2.178 32.258 1.00 0.00 H new +ATOM 1638 N ARG L 108 4.829 5.099 29.849 1.00 0.00 N +ATOM 1639 CA ARG L 108 3.709 5.459 29.017 1.00 0.00 C +ATOM 1640 C ARG L 108 3.705 4.649 27.723 1.00 0.00 C +ATOM 1641 O ARG L 108 4.660 3.974 27.315 1.00 0.00 O +ATOM 1642 CB ARG L 108 3.884 6.922 28.781 1.00 0.00 C +ATOM 1643 CG ARG L 108 2.854 7.643 28.019 1.00 0.00 C +ATOM 1644 CD ARG L 108 3.677 8.436 27.042 1.00 0.00 C +ATOM 1645 NE ARG L 108 2.912 9.583 26.653 1.00 0.00 N +ATOM 1646 CZ ARG L 108 1.890 9.520 25.808 1.00 0.00 C +ATOM 1647 NH1 ARG L 108 1.491 8.392 25.221 1.00 0.00 N +ATOM 1648 NH2 ARG L 108 1.194 10.629 25.636 1.00 0.00 N +ATOM 0 H ARG L 108 5.481 4.734 29.423 1.00 0.00 H new +ATOM 0 HA ARG L 108 2.852 5.267 29.429 1.00 0.00 H new +ATOM 0 HB2 ARG L 108 3.964 7.352 29.647 1.00 0.00 H new +ATOM 0 HB3 ARG L 108 4.730 7.047 28.323 1.00 0.00 H new +ATOM 0 HG2 ARG L 108 2.244 7.036 27.570 1.00 0.00 H new +ATOM 0 HG3 ARG L 108 2.317 8.216 28.588 1.00 0.00 H new +ATOM 0 HD2 ARG L 108 4.516 8.708 27.446 1.00 0.00 H new +ATOM 0 HD3 ARG L 108 3.898 7.896 26.267 1.00 0.00 H new +ATOM 0 HE ARG L 108 3.125 10.348 26.982 1.00 0.00 H new +ATOM 0 HH11 ARG L 108 1.902 7.654 25.383 1.00 0.00 H new +ATOM 0 HH12 ARG L 108 0.822 8.402 24.680 1.00 0.00 H new +ATOM 0 HH21 ARG L 108 1.412 11.344 26.062 1.00 0.00 H new +ATOM 0 HH22 ARG L 108 0.523 10.636 25.098 1.00 0.00 H new +ATOM 1662 N ALA L 109 2.536 4.747 27.095 1.00 0.00 N +ATOM 1663 CA ALA L 109 2.331 4.209 25.776 1.00 0.00 C +ATOM 1664 C ALA L 109 3.253 4.988 24.845 1.00 0.00 C +ATOM 1665 O ALA L 109 3.395 6.215 24.922 1.00 0.00 O +ATOM 1666 CB ALA L 109 0.891 4.417 25.360 1.00 0.00 C +ATOM 0 H ALA L 109 1.844 5.130 27.431 1.00 0.00 H new +ATOM 0 HA ALA L 109 2.521 3.258 25.747 1.00 0.00 H new +ATOM 0 HB1 ALA L 109 0.755 4.054 24.471 1.00 0.00 H new +ATOM 0 HB2 ALA L 109 0.304 3.965 25.987 1.00 0.00 H new +ATOM 0 HB3 ALA L 109 0.689 5.366 25.355 1.00 0.00 H new +ATOM 1672 N ASP L 110 3.977 4.213 24.040 1.00 0.00 N +ATOM 1673 CA ASP L 110 4.868 4.756 23.030 1.00 0.00 C +ATOM 1674 C ASP L 110 4.225 5.800 22.150 1.00 0.00 C +ATOM 1675 O ASP L 110 3.097 5.640 21.689 1.00 0.00 O +ATOM 1676 CB ASP L 110 5.374 3.628 22.172 1.00 0.00 C +ATOM 1677 CG ASP L 110 6.492 2.817 22.805 1.00 0.00 C +ATOM 1678 OD1 ASP L 110 6.601 2.716 24.033 1.00 0.00 O +ATOM 1679 OD2 ASP L 110 7.265 2.284 22.022 1.00 0.00 O +ATOM 0 H ASP L 110 3.962 3.354 24.068 1.00 0.00 H new +ATOM 0 HA ASP L 110 5.591 5.200 23.500 1.00 0.00 H new +ATOM 0 HB2 ASP L 110 4.635 3.035 21.966 1.00 0.00 H new +ATOM 0 HB3 ASP L 110 5.689 3.992 21.330 1.00 0.00 H new +ATOM 1684 N ALA L 111 4.943 6.900 21.980 1.00 0.00 N +ATOM 1685 CA ALA L 111 4.393 7.985 21.213 1.00 0.00 C +ATOM 1686 C ALA L 111 5.404 8.479 20.201 1.00 0.00 C +ATOM 1687 O ALA L 111 6.572 8.716 20.509 1.00 0.00 O +ATOM 1688 CB ALA L 111 4.000 9.117 22.155 1.00 0.00 C +ATOM 0 H ALA L 111 5.732 7.031 22.295 1.00 0.00 H new +ATOM 0 HA ALA L 111 3.608 7.674 20.735 1.00 0.00 H new +ATOM 0 HB1 ALA L 111 3.628 9.851 21.642 1.00 0.00 H new +ATOM 0 HB2 ALA L 111 3.337 8.797 22.787 1.00 0.00 H new +ATOM 0 HB3 ALA L 111 4.784 9.424 22.637 1.00 0.00 H new +ATOM 1694 N ALA L 112 4.946 8.571 18.952 1.00 0.00 N +ATOM 1695 CA ALA L 112 5.811 9.043 17.891 1.00 0.00 C +ATOM 1696 C ALA L 112 5.942 10.562 17.976 1.00 0.00 C +ATOM 1697 O ALA L 112 4.977 11.264 18.305 1.00 0.00 O +ATOM 1698 CB ALA L 112 5.231 8.655 16.540 1.00 0.00 C +ATOM 0 H ALA L 112 4.147 8.366 18.707 1.00 0.00 H new +ATOM 0 HA ALA L 112 6.687 8.637 17.989 1.00 0.00 H new +ATOM 0 HB1 ALA L 112 5.814 8.974 15.834 1.00 0.00 H new +ATOM 0 HB2 ALA L 112 5.155 7.690 16.485 1.00 0.00 H new +ATOM 0 HB3 ALA L 112 4.353 9.054 16.438 1.00 0.00 H new +ATOM 1704 N PRO L 113 7.152 11.090 17.744 1.00 0.00 N +ATOM 1705 CA PRO L 113 7.441 12.516 17.751 1.00 0.00 C +ATOM 1706 C PRO L 113 6.879 13.315 16.586 1.00 0.00 C +ATOM 1707 O PRO L 113 6.616 12.807 15.493 1.00 0.00 O +ATOM 1708 CB PRO L 113 8.943 12.571 17.817 1.00 0.00 C +ATOM 1709 CG PRO L 113 9.355 11.339 17.043 1.00 0.00 C +ATOM 1710 CD PRO L 113 8.377 10.316 17.561 1.00 0.00 C +ATOM 0 HA PRO L 113 6.998 12.946 18.499 1.00 0.00 H new +ATOM 0 HB2 PRO L 113 9.292 13.382 17.416 1.00 0.00 H new +ATOM 0 HB3 PRO L 113 9.265 12.546 18.732 1.00 0.00 H new +ATOM 0 HG2 PRO L 113 9.276 11.467 16.085 1.00 0.00 H new +ATOM 0 HG3 PRO L 113 10.275 11.087 17.221 1.00 0.00 H new +ATOM 0 HD2 PRO L 113 8.251 9.589 16.931 1.00 0.00 H new +ATOM 0 HD3 PRO L 113 8.679 9.921 18.394 1.00 0.00 H new +ATOM 1718 N THR L 114 6.666 14.596 16.857 1.00 0.00 N +ATOM 1719 CA THR L 114 6.260 15.532 15.830 1.00 0.00 C +ATOM 1720 C THR L 114 7.536 16.300 15.553 1.00 0.00 C +ATOM 1721 O THR L 114 8.082 16.969 16.426 1.00 0.00 O +ATOM 1722 CB THR L 114 5.144 16.434 16.360 1.00 0.00 C +ATOM 1723 OG1 THR L 114 4.023 15.563 16.468 1.00 0.00 O +ATOM 1724 CG2 THR L 114 4.819 17.636 15.485 1.00 0.00 C +ATOM 0 H THR L 114 6.753 14.942 17.639 1.00 0.00 H new +ATOM 0 HA THR L 114 5.899 15.119 15.030 1.00 0.00 H new +ATOM 0 HB THR L 114 5.413 16.842 17.198 1.00 0.00 H new +ATOM 0 HG1 THR L 114 3.362 15.992 16.758 1.00 0.00 H new +ATOM 0 HG21 THR L 114 4.105 18.150 15.893 1.00 0.00 H new +ATOM 0 HG22 THR L 114 5.608 18.194 15.395 1.00 0.00 H new +ATOM 0 HG23 THR L 114 4.537 17.331 14.608 1.00 0.00 H new +ATOM 1732 N VAL L 115 8.025 16.137 14.324 1.00 0.00 N +ATOM 1733 CA VAL L 115 9.276 16.735 13.878 1.00 0.00 C +ATOM 1734 C VAL L 115 9.022 18.050 13.147 1.00 0.00 C +ATOM 1735 O VAL L 115 8.034 18.184 12.426 1.00 0.00 O +ATOM 1736 CB VAL L 115 10.009 15.727 12.955 1.00 0.00 C +ATOM 1737 CG1 VAL L 115 11.437 16.197 12.701 1.00 0.00 C +ATOM 1738 CG2 VAL L 115 10.045 14.353 13.602 1.00 0.00 C +ATOM 0 H VAL L 115 7.631 15.669 13.720 1.00 0.00 H new +ATOM 0 HA VAL L 115 9.831 16.934 14.649 1.00 0.00 H new +ATOM 0 HB VAL L 115 9.529 15.674 12.114 1.00 0.00 H new +ATOM 0 HG11 VAL L 115 11.889 15.562 12.123 1.00 0.00 H new +ATOM 0 HG12 VAL L 115 11.420 17.067 12.273 1.00 0.00 H new +ATOM 0 HG13 VAL L 115 11.912 16.261 13.544 1.00 0.00 H new +ATOM 0 HG21 VAL L 115 10.505 13.731 13.017 1.00 0.00 H new +ATOM 0 HG22 VAL L 115 10.514 14.406 14.449 1.00 0.00 H new +ATOM 0 HG23 VAL L 115 9.139 14.043 13.754 1.00 0.00 H new +ATOM 1748 N SER L 116 9.906 19.036 13.331 1.00 0.00 N +ATOM 1749 CA SER L 116 9.785 20.328 12.681 1.00 0.00 C +ATOM 1750 C SER L 116 11.145 20.912 12.379 1.00 0.00 C +ATOM 1751 O SER L 116 11.922 21.217 13.285 1.00 0.00 O +ATOM 1752 CB SER L 116 9.046 21.325 13.547 1.00 0.00 C +ATOM 1753 OG SER L 116 7.642 21.172 13.489 1.00 0.00 O +ATOM 0 H SER L 116 10.595 18.966 13.841 1.00 0.00 H new +ATOM 0 HA SER L 116 9.290 20.173 11.861 1.00 0.00 H new +ATOM 0 HB2 SER L 116 9.339 21.227 14.466 1.00 0.00 H new +ATOM 0 HB3 SER L 116 9.280 22.224 13.268 1.00 0.00 H new +ATOM 0 HG SER L 116 7.455 20.392 13.239 1.00 0.00 H new +ATOM 1759 N ILE L 117 11.437 21.060 11.082 1.00 0.00 N +ATOM 1760 CA ILE L 117 12.696 21.649 10.650 1.00 0.00 C +ATOM 1761 C ILE L 117 12.467 23.133 10.392 1.00 0.00 C +ATOM 1762 O ILE L 117 11.388 23.578 9.984 1.00 0.00 O +ATOM 1763 CB ILE L 117 13.213 20.884 9.380 1.00 0.00 C +ATOM 1764 CG1 ILE L 117 14.697 21.161 9.242 1.00 0.00 C +ATOM 1765 CG2 ILE L 117 12.490 21.324 8.094 1.00 0.00 C +ATOM 1766 CD1 ILE L 117 15.488 20.051 8.565 1.00 0.00 C +ATOM 0 H ILE L 117 10.915 20.824 10.441 1.00 0.00 H new +ATOM 0 HA ILE L 117 13.382 21.567 11.331 1.00 0.00 H new +ATOM 0 HB ILE L 117 13.035 19.938 9.496 1.00 0.00 H new +ATOM 0 HG12 ILE L 117 14.815 21.981 8.737 1.00 0.00 H new +ATOM 0 HG13 ILE L 117 15.069 21.315 10.125 1.00 0.00 H new +ATOM 0 HG21 ILE L 117 12.841 20.827 7.339 1.00 0.00 H new +ATOM 0 HG22 ILE L 117 11.540 21.150 8.181 1.00 0.00 H new +ATOM 0 HG23 ILE L 117 12.633 22.273 7.950 1.00 0.00 H new +ATOM 0 HD11 ILE L 117 16.423 20.304 8.515 1.00 0.00 H new +ATOM 0 HD12 ILE L 117 15.401 19.232 9.078 1.00 0.00 H new +ATOM 0 HD13 ILE L 117 15.144 19.908 7.669 1.00 0.00 H new +ATOM 1778 N PHE L 118 13.505 23.902 10.726 1.00 0.00 N +ATOM 1779 CA PHE L 118 13.479 25.351 10.608 1.00 0.00 C +ATOM 1780 C PHE L 118 14.781 25.820 9.980 1.00 0.00 C +ATOM 1781 O PHE L 118 15.866 25.437 10.427 1.00 0.00 O +ATOM 1782 CB PHE L 118 13.327 26.031 11.977 1.00 0.00 C +ATOM 1783 CG PHE L 118 12.008 25.681 12.648 1.00 0.00 C +ATOM 1784 CD1 PHE L 118 10.869 26.453 12.406 1.00 0.00 C +ATOM 1785 CD2 PHE L 118 11.938 24.561 13.481 1.00 0.00 C +ATOM 1786 CE1 PHE L 118 9.658 26.097 13.000 1.00 0.00 C +ATOM 1787 CE2 PHE L 118 10.725 24.216 14.064 1.00 0.00 C +ATOM 1788 CZ PHE L 118 9.584 24.978 13.827 1.00 0.00 C +ATOM 0 H PHE L 118 14.247 23.590 11.029 1.00 0.00 H new +ATOM 0 HA PHE L 118 12.717 25.592 10.059 1.00 0.00 H new +ATOM 0 HB2 PHE L 118 14.061 25.765 12.552 1.00 0.00 H new +ATOM 0 HB3 PHE L 118 13.387 26.993 11.867 1.00 0.00 H new +ATOM 0 HD1 PHE L 118 10.918 27.199 11.853 1.00 0.00 H new +ATOM 0 HD2 PHE L 118 12.698 24.050 13.644 1.00 0.00 H new +ATOM 0 HE1 PHE L 118 8.897 26.608 12.843 1.00 0.00 H new +ATOM 0 HE2 PHE L 118 10.675 23.470 14.617 1.00 0.00 H new +ATOM 0 HZ PHE L 118 8.775 24.741 14.219 1.00 0.00 H new +ATOM 1798 N PRO L 119 14.707 26.650 8.929 1.00 0.00 N +ATOM 1799 CA PRO L 119 15.851 27.306 8.306 1.00 0.00 C +ATOM 1800 C PRO L 119 16.579 28.243 9.259 1.00 0.00 C +ATOM 1801 O PRO L 119 16.028 28.635 10.292 1.00 0.00 O +ATOM 1802 CB PRO L 119 15.254 28.022 7.117 1.00 0.00 C +ATOM 1803 CG PRO L 119 14.008 27.233 6.815 1.00 0.00 C +ATOM 1804 CD PRO L 119 13.478 26.975 8.206 1.00 0.00 C +ATOM 0 HA PRO L 119 16.541 26.676 8.044 1.00 0.00 H new +ATOM 0 HB2 PRO L 119 15.049 28.947 7.324 1.00 0.00 H new +ATOM 0 HB3 PRO L 119 15.863 28.029 6.362 1.00 0.00 H new +ATOM 0 HG2 PRO L 119 13.380 27.734 6.271 1.00 0.00 H new +ATOM 0 HG3 PRO L 119 14.202 26.410 6.339 1.00 0.00 H new +ATOM 0 HD2 PRO L 119 13.031 27.752 8.576 1.00 0.00 H new +ATOM 0 HD3 PRO L 119 12.840 26.245 8.224 1.00 0.00 H new +ATOM 1812 N PRO L 120 17.819 28.643 8.966 1.00 0.00 N +ATOM 1813 CA PRO L 120 18.421 29.831 9.554 1.00 0.00 C +ATOM 1814 C PRO L 120 17.625 31.087 9.245 1.00 0.00 C +ATOM 1815 O PRO L 120 17.040 31.266 8.170 1.00 0.00 O +ATOM 1816 CB PRO L 120 19.829 29.860 8.995 1.00 0.00 C +ATOM 1817 CG PRO L 120 19.701 29.070 7.727 1.00 0.00 C +ATOM 1818 CD PRO L 120 18.780 27.925 8.137 1.00 0.00 C +ATOM 0 HA PRO L 120 18.429 29.801 10.524 1.00 0.00 H new +ATOM 0 HB2 PRO L 120 20.130 30.766 8.825 1.00 0.00 H new +ATOM 0 HB3 PRO L 120 20.467 29.459 9.606 1.00 0.00 H new +ATOM 0 HG2 PRO L 120 19.320 29.600 7.009 1.00 0.00 H new +ATOM 0 HG3 PRO L 120 20.561 28.747 7.415 1.00 0.00 H new +ATOM 0 HD2 PRO L 120 18.362 27.496 7.374 1.00 0.00 H new +ATOM 0 HD3 PRO L 120 19.248 27.233 8.630 1.00 0.00 H new +ATOM 1826 N SER L 121 17.620 31.931 10.272 1.00 0.00 N +ATOM 1827 CA SER L 121 16.936 33.202 10.214 1.00 0.00 C +ATOM 1828 C SER L 121 17.805 34.168 9.427 1.00 0.00 C +ATOM 1829 O SER L 121 19.032 34.011 9.371 1.00 0.00 O +ATOM 1830 CB SER L 121 16.706 33.722 11.629 1.00 0.00 C +ATOM 1831 OG SER L 121 17.922 33.733 12.362 1.00 0.00 O +ATOM 0 H SER L 121 18.015 31.776 11.020 1.00 0.00 H new +ATOM 0 HA SER L 121 16.073 33.108 9.780 1.00 0.00 H new +ATOM 0 HB2 SER L 121 16.336 34.618 11.593 1.00 0.00 H new +ATOM 0 HB3 SER L 121 16.055 33.164 12.082 1.00 0.00 H new +ATOM 0 HG SER L 121 17.961 34.430 12.830 1.00 0.00 H new +ATOM 1837 N SER L 122 17.182 35.184 8.819 1.00 0.00 N +ATOM 1838 CA SER L 122 17.956 36.133 8.043 1.00 0.00 C +ATOM 1839 C SER L 122 18.779 37.032 8.957 1.00 0.00 C +ATOM 1840 O SER L 122 19.748 37.649 8.520 1.00 0.00 O +ATOM 1841 CB SER L 122 17.011 36.946 7.144 1.00 0.00 C +ATOM 1842 OG SER L 122 16.065 37.749 7.823 1.00 0.00 O +ATOM 0 H SER L 122 16.335 35.332 8.846 1.00 0.00 H new +ATOM 0 HA SER L 122 18.582 35.655 7.477 1.00 0.00 H new +ATOM 0 HB2 SER L 122 17.546 37.518 6.572 1.00 0.00 H new +ATOM 0 HB3 SER L 122 16.534 36.332 6.564 1.00 0.00 H new +ATOM 0 HG SER L 122 15.592 38.159 7.263 1.00 0.00 H new +ATOM 1848 N GLU L 123 18.436 37.064 10.254 1.00 0.00 N +ATOM 1849 CA GLU L 123 19.190 37.806 11.250 1.00 0.00 C +ATOM 1850 C GLU L 123 20.448 37.017 11.542 1.00 0.00 C +ATOM 1851 O GLU L 123 21.520 37.616 11.603 1.00 0.00 O +ATOM 1852 CB GLU L 123 18.413 37.974 12.553 1.00 0.00 C +ATOM 1853 CG GLU L 123 17.189 38.882 12.458 1.00 0.00 C +ATOM 1854 CD GLU L 123 15.842 38.235 12.127 1.00 0.00 C +ATOM 1855 OE1 GLU L 123 15.766 37.249 11.387 1.00 0.00 O +ATOM 1856 OE2 GLU L 123 14.841 38.740 12.630 1.00 0.00 O +ATOM 0 H GLU L 123 17.753 36.650 10.573 1.00 0.00 H new +ATOM 0 HA GLU L 123 19.379 38.692 10.903 1.00 0.00 H new +ATOM 0 HB2 GLU L 123 18.128 37.099 12.859 1.00 0.00 H new +ATOM 0 HB3 GLU L 123 19.012 38.330 13.228 1.00 0.00 H new +ATOM 0 HG2 GLU L 123 17.096 39.346 13.305 1.00 0.00 H new +ATOM 0 HG3 GLU L 123 17.370 39.555 11.784 1.00 0.00 H new +ATOM 1863 N GLN L 124 20.365 35.682 11.688 1.00 0.00 N +ATOM 1864 CA GLN L 124 21.564 34.887 11.893 1.00 0.00 C +ATOM 1865 C GLN L 124 22.508 34.990 10.708 1.00 0.00 C +ATOM 1866 O GLN L 124 23.708 35.096 10.916 1.00 0.00 O +ATOM 1867 CB GLN L 124 21.247 33.429 12.091 1.00 0.00 C +ATOM 1868 CG GLN L 124 22.510 32.825 12.669 1.00 0.00 C +ATOM 1869 CD GLN L 124 22.465 31.341 12.916 1.00 0.00 C +ATOM 1870 OE1 GLN L 124 21.474 30.646 12.690 1.00 0.00 O +ATOM 1871 NE2 GLN L 124 23.607 30.861 13.393 1.00 0.00 N +ATOM 0 H GLN L 124 19.631 35.234 11.670 1.00 0.00 H new +ATOM 0 HA GLN L 124 21.983 35.245 12.692 1.00 0.00 H new +ATOM 0 HB2 GLN L 124 20.495 33.312 12.693 1.00 0.00 H new +ATOM 0 HB3 GLN L 124 21.008 33.005 11.252 1.00 0.00 H new +ATOM 0 HG2 GLN L 124 23.246 33.014 12.066 1.00 0.00 H new +ATOM 0 HG3 GLN L 124 22.709 33.271 13.507 1.00 0.00 H new +ATOM 0 HE21 GLN L 124 24.270 31.390 13.534 1.00 0.00 H new +ATOM 0 HE22 GLN L 124 23.683 30.021 13.561 1.00 0.00 H new +ATOM 1880 N LEU L 125 22.016 35.004 9.467 1.00 0.00 N +ATOM 1881 CA LEU L 125 22.892 35.148 8.315 1.00 0.00 C +ATOM 1882 C LEU L 125 23.589 36.515 8.184 1.00 0.00 C +ATOM 1883 O LEU L 125 24.397 36.718 7.277 1.00 0.00 O +ATOM 1884 CB LEU L 125 22.052 34.798 7.080 1.00 0.00 C +ATOM 1885 CG LEU L 125 21.520 33.355 7.042 1.00 0.00 C +ATOM 1886 CD1 LEU L 125 20.537 33.200 5.903 1.00 0.00 C +ATOM 1887 CD2 LEU L 125 22.667 32.380 6.877 1.00 0.00 C +ATOM 0 H LEU L 125 21.181 34.931 9.276 1.00 0.00 H new +ATOM 0 HA LEU L 125 23.644 34.544 8.421 1.00 0.00 H new +ATOM 0 HB2 LEU L 125 21.299 35.407 7.035 1.00 0.00 H new +ATOM 0 HB3 LEU L 125 22.589 34.951 6.287 1.00 0.00 H new +ATOM 0 HG LEU L 125 21.067 33.164 7.878 1.00 0.00 H new +ATOM 0 HD11 LEU L 125 20.205 32.289 5.884 1.00 0.00 H new +ATOM 0 HD12 LEU L 125 19.795 33.812 6.030 1.00 0.00 H new +ATOM 0 HD13 LEU L 125 20.980 33.400 5.064 1.00 0.00 H new +ATOM 0 HD21 LEU L 125 22.321 31.474 6.854 1.00 0.00 H new +ATOM 0 HD22 LEU L 125 23.135 32.568 6.048 1.00 0.00 H new +ATOM 0 HD23 LEU L 125 23.281 32.473 7.623 1.00 0.00 H new +ATOM 1899 N THR L 126 23.327 37.474 9.098 1.00 0.00 N +ATOM 1900 CA THR L 126 24.066 38.742 9.205 1.00 0.00 C +ATOM 1901 C THR L 126 25.475 38.421 9.734 1.00 0.00 C +ATOM 1902 O THR L 126 26.456 39.130 9.491 1.00 0.00 O +ATOM 1903 CB THR L 126 23.394 39.718 10.209 1.00 0.00 C +ATOM 1904 OG1 THR L 126 22.006 39.761 9.921 1.00 0.00 O +ATOM 1905 CG2 THR L 126 23.933 41.125 10.092 1.00 0.00 C +ATOM 0 H THR L 126 22.701 37.398 9.682 1.00 0.00 H new +ATOM 0 HA THR L 126 24.084 39.163 8.331 1.00 0.00 H new +ATOM 0 HB THR L 126 23.577 39.396 11.105 1.00 0.00 H new +ATOM 0 HG1 THR L 126 21.612 39.154 10.348 1.00 0.00 H new +ATOM 0 HG21 THR L 126 23.486 41.697 10.735 1.00 0.00 H new +ATOM 0 HG22 THR L 126 24.887 41.122 10.270 1.00 0.00 H new +ATOM 0 HG23 THR L 126 23.772 41.460 9.196 1.00 0.00 H new +ATOM 1913 N SER L 127 25.539 37.322 10.499 1.00 0.00 N +ATOM 1914 CA SER L 127 26.761 36.779 11.055 1.00 0.00 C +ATOM 1915 C SER L 127 27.346 35.762 10.080 1.00 0.00 C +ATOM 1916 O SER L 127 26.750 35.414 9.060 1.00 0.00 O +ATOM 1917 CB SER L 127 26.453 36.100 12.401 1.00 0.00 C +ATOM 1918 OG SER L 127 26.042 34.734 12.320 1.00 0.00 O +ATOM 0 H SER L 127 24.842 36.865 10.709 1.00 0.00 H new +ATOM 0 HA SER L 127 27.403 37.492 11.199 1.00 0.00 H new +ATOM 0 HB2 SER L 127 27.244 36.151 12.960 1.00 0.00 H new +ATOM 0 HB3 SER L 127 25.756 36.605 12.849 1.00 0.00 H new +ATOM 0 HG SER L 127 25.322 34.683 11.891 1.00 0.00 H new +ATOM 1924 N GLY L 128 28.516 35.233 10.425 1.00 0.00 N +ATOM 1925 CA GLY L 128 29.143 34.203 9.615 1.00 0.00 C +ATOM 1926 C GLY L 128 28.692 32.807 10.013 1.00 0.00 C +ATOM 1927 O GLY L 128 29.402 31.840 9.750 1.00 0.00 O +ATOM 0 H GLY L 128 28.961 35.459 11.125 1.00 0.00 H new +ATOM 0 HA2 GLY L 128 28.932 34.355 8.681 1.00 0.00 H new +ATOM 0 HA3 GLY L 128 30.107 34.267 9.702 1.00 0.00 H new +ATOM 1931 N GLY L 129 27.521 32.665 10.643 1.00 0.00 N +ATOM 1932 CA GLY L 129 27.019 31.367 11.058 1.00 0.00 C +ATOM 1933 C GLY L 129 25.574 31.159 10.629 1.00 0.00 C +ATOM 1934 O GLY L 129 24.810 32.111 10.441 1.00 0.00 O +ATOM 0 H GLY L 129 27.002 33.322 10.838 1.00 0.00 H new +ATOM 0 HA2 GLY L 129 27.574 30.668 10.677 1.00 0.00 H new +ATOM 0 HA3 GLY L 129 27.085 31.287 12.022 1.00 0.00 H new +ATOM 1938 N ALA L 130 25.195 29.887 10.511 1.00 0.00 N +ATOM 1939 CA ALA L 130 23.865 29.530 10.067 1.00 0.00 C +ATOM 1940 C ALA L 130 23.457 28.180 10.620 1.00 0.00 C +ATOM 1941 O ALA L 130 23.977 27.125 10.248 1.00 0.00 O +ATOM 1942 CB ALA L 130 23.807 29.456 8.551 1.00 0.00 C +ATOM 0 H ALA L 130 25.703 29.216 10.687 1.00 0.00 H new +ATOM 0 HA ALA L 130 23.260 30.216 10.390 1.00 0.00 H new +ATOM 0 HB1 ALA L 130 22.909 29.216 8.273 1.00 0.00 H new +ATOM 0 HB2 ALA L 130 24.042 30.319 8.175 1.00 0.00 H new +ATOM 0 HB3 ALA L 130 24.433 28.786 8.235 1.00 0.00 H new +ATOM 1948 N SER L 131 22.460 28.264 11.506 1.00 0.00 N +ATOM 1949 CA SER L 131 21.970 27.113 12.235 1.00 0.00 C +ATOM 1950 C SER L 131 20.607 26.699 11.728 1.00 0.00 C +ATOM 1951 O SER L 131 19.706 27.508 11.505 1.00 0.00 O +ATOM 1952 CB SER L 131 21.817 27.408 13.713 1.00 0.00 C +ATOM 1953 OG SER L 131 22.970 27.971 14.309 1.00 0.00 O +ATOM 0 H SER L 131 22.053 28.998 11.695 1.00 0.00 H new +ATOM 0 HA SER L 131 22.623 26.409 12.100 1.00 0.00 H new +ATOM 0 HB2 SER L 131 21.071 28.015 13.837 1.00 0.00 H new +ATOM 0 HB3 SER L 131 21.593 26.586 14.176 1.00 0.00 H new +ATOM 0 HG SER L 131 22.824 28.112 15.124 1.00 0.00 H new +ATOM 1959 N VAL L 132 20.508 25.376 11.592 1.00 0.00 N +ATOM 1960 CA VAL L 132 19.303 24.684 11.173 1.00 0.00 C +ATOM 1961 C VAL L 132 18.770 23.986 12.421 1.00 0.00 C +ATOM 1962 O VAL L 132 19.464 23.159 13.011 1.00 0.00 O +ATOM 1963 CB VAL L 132 19.642 23.633 10.086 1.00 0.00 C +ATOM 1964 CG1 VAL L 132 18.327 23.150 9.500 1.00 0.00 C +ATOM 1965 CG2 VAL L 132 20.540 24.196 9.002 1.00 0.00 C +ATOM 0 H VAL L 132 21.166 24.844 11.748 1.00 0.00 H new +ATOM 0 HA VAL L 132 18.652 25.297 10.796 1.00 0.00 H new +ATOM 0 HB VAL L 132 20.135 22.900 10.486 1.00 0.00 H new +ATOM 0 HG11 VAL L 132 18.502 22.488 8.813 1.00 0.00 H new +ATOM 0 HG12 VAL L 132 17.787 22.753 10.201 1.00 0.00 H new +ATOM 0 HG13 VAL L 132 17.851 23.900 9.111 1.00 0.00 H new +ATOM 0 HG21 VAL L 132 20.726 23.507 8.345 1.00 0.00 H new +ATOM 0 HG22 VAL L 132 20.097 24.943 8.570 1.00 0.00 H new +ATOM 0 HG23 VAL L 132 21.373 24.499 9.396 1.00 0.00 H new +ATOM 1975 N VAL L 133 17.531 24.259 12.841 1.00 0.00 N +ATOM 1976 CA VAL L 133 17.005 23.668 14.071 1.00 0.00 C +ATOM 1977 C VAL L 133 15.911 22.663 13.779 1.00 0.00 C +ATOM 1978 O VAL L 133 15.146 22.789 12.822 1.00 0.00 O +ATOM 1979 CB VAL L 133 16.467 24.798 15.006 1.00 0.00 C +ATOM 1980 CG1 VAL L 133 15.863 24.246 16.294 1.00 0.00 C +ATOM 1981 CG2 VAL L 133 17.629 25.697 15.393 1.00 0.00 C +ATOM 0 H VAL L 133 16.984 24.780 12.430 1.00 0.00 H new +ATOM 0 HA VAL L 133 17.726 23.195 14.515 1.00 0.00 H new +ATOM 0 HB VAL L 133 15.776 25.276 14.521 1.00 0.00 H new +ATOM 0 HG11 VAL L 133 15.543 24.980 16.842 1.00 0.00 H new +ATOM 0 HG12 VAL L 133 15.123 23.657 16.078 1.00 0.00 H new +ATOM 0 HG13 VAL L 133 16.539 23.750 16.782 1.00 0.00 H new +ATOM 0 HG21 VAL L 133 17.311 26.405 15.975 1.00 0.00 H new +ATOM 0 HG22 VAL L 133 18.301 25.175 15.858 1.00 0.00 H new +ATOM 0 HG23 VAL L 133 18.018 26.086 14.594 1.00 0.00 H new +ATOM 1991 N CYS L 134 15.846 21.649 14.641 1.00 0.00 N +ATOM 1992 CA CYS L 134 14.836 20.628 14.508 1.00 0.00 C +ATOM 1993 C CYS L 134 14.269 20.156 15.841 1.00 0.00 C +ATOM 1994 O CYS L 134 14.963 19.616 16.703 1.00 0.00 O +ATOM 1995 CB CYS L 134 15.439 19.471 13.754 1.00 0.00 C +ATOM 1996 SG CYS L 134 14.180 18.310 13.196 1.00 0.00 S +ATOM 0 H CYS L 134 16.381 21.542 15.306 1.00 0.00 H new +ATOM 0 HA CYS L 134 14.085 21.009 14.027 1.00 0.00 H new +ATOM 0 HB2 CYS L 134 15.933 19.805 12.989 1.00 0.00 H new +ATOM 0 HB3 CYS L 134 16.075 19.010 14.323 1.00 0.00 H new +ATOM 2001 N PHE L 135 12.966 20.396 16.003 1.00 0.00 N +ATOM 2002 CA PHE L 135 12.244 19.967 17.191 1.00 0.00 C +ATOM 2003 C PHE L 135 11.515 18.653 16.951 1.00 0.00 C +ATOM 2004 O PHE L 135 10.821 18.471 15.953 1.00 0.00 O +ATOM 2005 CB PHE L 135 11.205 20.993 17.613 1.00 0.00 C +ATOM 2006 CG PHE L 135 11.774 22.354 17.984 1.00 0.00 C +ATOM 2007 CD1 PHE L 135 12.663 22.493 19.051 1.00 0.00 C +ATOM 2008 CD2 PHE L 135 11.392 23.476 17.246 1.00 0.00 C +ATOM 2009 CE1 PHE L 135 13.163 23.756 19.371 1.00 0.00 C +ATOM 2010 CE2 PHE L 135 11.898 24.738 17.568 1.00 0.00 C +ATOM 2011 CZ PHE L 135 12.786 24.881 18.634 1.00 0.00 C +ATOM 0 H PHE L 135 12.481 20.811 15.426 1.00 0.00 H new +ATOM 0 HA PHE L 135 12.910 19.861 17.888 1.00 0.00 H new +ATOM 0 HB2 PHE L 135 10.569 21.108 16.890 1.00 0.00 H new +ATOM 0 HB3 PHE L 135 10.712 20.644 18.372 1.00 0.00 H new +ATOM 0 HD1 PHE L 135 12.921 21.749 19.546 1.00 0.00 H new +ATOM 0 HD2 PHE L 135 10.798 23.383 16.537 1.00 0.00 H new +ATOM 0 HE1 PHE L 135 13.754 23.850 20.083 1.00 0.00 H new +ATOM 0 HE2 PHE L 135 11.643 25.482 17.072 1.00 0.00 H new +ATOM 0 HZ PHE L 135 13.125 25.719 18.852 1.00 0.00 H new +ATOM 2021 N LEU L 136 11.715 17.707 17.870 1.00 0.00 N +ATOM 2022 CA LEU L 136 11.044 16.423 17.838 1.00 0.00 C +ATOM 2023 C LEU L 136 10.256 16.362 19.144 1.00 0.00 C +ATOM 2024 O LEU L 136 10.736 15.943 20.195 1.00 0.00 O +ATOM 2025 CB LEU L 136 12.103 15.321 17.733 1.00 0.00 C +ATOM 2026 CG LEU L 136 12.988 15.259 16.475 1.00 0.00 C +ATOM 2027 CD1 LEU L 136 14.134 16.259 16.493 1.00 0.00 C +ATOM 2028 CD2 LEU L 136 13.615 13.914 16.444 1.00 0.00 C +ATOM 0 H LEU L 136 12.252 17.801 18.535 1.00 0.00 H new +ATOM 0 HA LEU L 136 10.448 16.305 17.082 1.00 0.00 H new +ATOM 0 HB2 LEU L 136 12.690 15.404 18.501 1.00 0.00 H new +ATOM 0 HB3 LEU L 136 11.648 14.468 17.814 1.00 0.00 H new +ATOM 0 HG LEU L 136 12.421 15.456 15.713 1.00 0.00 H new +ATOM 0 HD11 LEU L 136 14.653 16.172 15.678 1.00 0.00 H new +ATOM 0 HD12 LEU L 136 13.777 17.159 16.554 1.00 0.00 H new +ATOM 0 HD13 LEU L 136 14.704 16.085 17.259 1.00 0.00 H new +ATOM 0 HD21 LEU L 136 14.182 13.839 15.661 1.00 0.00 H new +ATOM 0 HD22 LEU L 136 14.150 13.788 17.243 1.00 0.00 H new +ATOM 0 HD23 LEU L 136 12.923 13.235 16.408 1.00 0.00 H new +ATOM 2040 N ASN L 137 9.040 16.912 19.039 1.00 0.00 N +ATOM 2041 CA ASN L 137 8.103 17.072 20.140 1.00 0.00 C +ATOM 2042 C ASN L 137 7.109 15.980 20.508 1.00 0.00 C +ATOM 2043 O ASN L 137 6.490 15.319 19.679 1.00 0.00 O +ATOM 2044 CB ASN L 137 7.311 18.354 19.915 1.00 0.00 C +ATOM 2045 CG ASN L 137 8.160 19.607 20.019 1.00 0.00 C +ATOM 2046 OD1 ASN L 137 9.248 19.620 20.597 1.00 0.00 O +ATOM 2047 ND2 ASN L 137 7.672 20.701 19.444 1.00 0.00 N +ATOM 0 H ASN L 137 8.734 17.211 18.293 1.00 0.00 H new +ATOM 0 HA ASN L 137 8.708 17.056 20.898 1.00 0.00 H new +ATOM 0 HB2 ASN L 137 6.898 18.322 19.038 1.00 0.00 H new +ATOM 0 HB3 ASN L 137 6.593 18.402 20.565 1.00 0.00 H new +ATOM 0 HD21 ASN L 137 8.117 21.436 19.471 1.00 0.00 H new +ATOM 0 HD22 ASN L 137 6.911 20.674 19.045 1.00 0.00 H new +ATOM 2054 N ASN L 138 6.947 15.898 21.837 1.00 0.00 N +ATOM 2055 CA ASN L 138 6.067 14.982 22.550 1.00 0.00 C +ATOM 2056 C ASN L 138 6.031 13.519 22.078 1.00 0.00 C +ATOM 2057 O ASN L 138 5.100 13.012 21.455 1.00 0.00 O +ATOM 2058 CB ASN L 138 4.665 15.647 22.564 1.00 0.00 C +ATOM 2059 CG ASN L 138 4.562 16.966 23.352 1.00 0.00 C +ATOM 2060 OD1 ASN L 138 5.109 17.174 24.445 1.00 0.00 O +ATOM 2061 ND2 ASN L 138 3.810 17.920 22.813 1.00 0.00 N +ATOM 0 H ASN L 138 7.380 16.413 22.373 1.00 0.00 H new +ATOM 0 HA ASN L 138 6.432 14.862 23.441 1.00 0.00 H new +ATOM 0 HB2 ASN L 138 4.395 15.815 21.648 1.00 0.00 H new +ATOM 0 HB3 ASN L 138 4.029 15.016 22.936 1.00 0.00 H new +ATOM 0 HD21 ASN L 138 3.708 18.670 23.222 1.00 0.00 H new +ATOM 0 HD22 ASN L 138 3.425 17.788 22.055 1.00 0.00 H new +ATOM 2068 N PHE L 139 7.129 12.839 22.449 1.00 0.00 N +ATOM 2069 CA PHE L 139 7.386 11.428 22.152 1.00 0.00 C +ATOM 2070 C PHE L 139 7.710 10.564 23.366 1.00 0.00 C +ATOM 2071 O PHE L 139 8.302 11.045 24.330 1.00 0.00 O +ATOM 2072 CB PHE L 139 8.567 11.265 21.181 1.00 0.00 C +ATOM 2073 CG PHE L 139 9.942 11.742 21.659 1.00 0.00 C +ATOM 2074 CD1 PHE L 139 10.304 13.085 21.512 1.00 0.00 C +ATOM 2075 CD2 PHE L 139 10.841 10.843 22.249 1.00 0.00 C +ATOM 2076 CE1 PHE L 139 11.558 13.519 21.955 1.00 0.00 C +ATOM 2077 CE2 PHE L 139 12.087 11.288 22.687 1.00 0.00 C +ATOM 2078 CZ PHE L 139 12.449 12.625 22.543 1.00 0.00 C +ATOM 0 H PHE L 139 7.765 13.206 22.897 1.00 0.00 H new +ATOM 0 HA PHE L 139 6.548 11.125 21.769 1.00 0.00 H new +ATOM 0 HB2 PHE L 139 8.639 10.325 20.951 1.00 0.00 H new +ATOM 0 HB3 PHE L 139 8.352 11.741 20.364 1.00 0.00 H new +ATOM 0 HD1 PHE L 139 9.713 13.687 21.121 1.00 0.00 H new +ATOM 0 HD2 PHE L 139 10.606 9.949 22.348 1.00 0.00 H new +ATOM 0 HE1 PHE L 139 11.798 14.412 21.856 1.00 0.00 H new +ATOM 0 HE2 PHE L 139 12.681 10.688 23.078 1.00 0.00 H new +ATOM 0 HZ PHE L 139 13.281 12.919 22.838 1.00 0.00 H new +ATOM 2088 N TYR L 140 7.368 9.275 23.367 1.00 0.00 N +ATOM 2089 CA TYR L 140 7.819 8.435 24.450 1.00 0.00 C +ATOM 2090 C TYR L 140 8.478 7.169 23.941 1.00 0.00 C +ATOM 2091 O TYR L 140 8.031 6.377 23.109 1.00 0.00 O +ATOM 2092 CB TYR L 140 6.691 8.048 25.417 1.00 0.00 C +ATOM 2093 CG TYR L 140 7.260 7.295 26.623 1.00 0.00 C +ATOM 2094 CD1 TYR L 140 7.926 7.973 27.657 1.00 0.00 C +ATOM 2095 CD2 TYR L 140 7.182 5.899 26.646 1.00 0.00 C +ATOM 2096 CE1 TYR L 140 8.514 7.248 28.700 1.00 0.00 C +ATOM 2097 CE2 TYR L 140 7.772 5.180 27.680 1.00 0.00 C +ATOM 2098 CZ TYR L 140 8.432 5.859 28.697 1.00 0.00 C +ATOM 2099 OH TYR L 140 9.009 5.127 29.709 1.00 0.00 O +ATOM 0 H TYR L 140 6.891 8.886 22.767 1.00 0.00 H new +ATOM 0 HA TYR L 140 8.468 8.970 24.934 1.00 0.00 H new +ATOM 0 HB2 TYR L 140 6.225 8.845 25.716 1.00 0.00 H new +ATOM 0 HB3 TYR L 140 6.040 7.493 24.959 1.00 0.00 H new +ATOM 0 HD1 TYR L 140 7.976 8.902 27.649 1.00 0.00 H new +ATOM 0 HD2 TYR L 140 6.733 5.449 25.967 1.00 0.00 H new +ATOM 0 HE1 TYR L 140 8.955 7.691 29.389 1.00 0.00 H new +ATOM 0 HE2 TYR L 140 7.725 4.251 27.691 1.00 0.00 H new +ATOM 0 HH TYR L 140 9.582 5.598 30.104 1.00 0.00 H new +ATOM 2109 N SER L 141 9.533 7.129 24.758 1.00 0.00 N +ATOM 2110 CA SER L 141 10.701 6.290 24.811 1.00 0.00 C +ATOM 2111 C SER L 141 11.628 7.462 24.502 1.00 0.00 C +ATOM 2112 O SER L 141 11.582 8.102 23.448 1.00 0.00 O +ATOM 2113 CB SER L 141 10.751 5.220 23.712 1.00 0.00 C +ATOM 2114 OG SER L 141 10.924 3.951 24.331 1.00 0.00 O +ATOM 0 H SER L 141 9.570 7.700 25.400 1.00 0.00 H new +ATOM 0 HA SER L 141 10.843 5.748 25.603 1.00 0.00 H new +ATOM 0 HB2 SER L 141 9.933 5.233 23.191 1.00 0.00 H new +ATOM 0 HB3 SER L 141 11.481 5.399 23.099 1.00 0.00 H new +ATOM 0 HG SER L 141 10.952 3.353 23.742 1.00 0.00 H new +ATOM 2120 N LYS L 142 12.366 7.848 25.548 1.00 0.00 N +ATOM 2121 CA LYS L 142 13.309 8.962 25.492 1.00 0.00 C +ATOM 2122 C LYS L 142 14.364 8.810 24.395 1.00 0.00 C +ATOM 2123 O LYS L 142 14.788 9.787 23.782 1.00 0.00 O +ATOM 2124 CB LYS L 142 13.973 9.075 26.858 1.00 0.00 C +ATOM 2125 CG LYS L 142 14.604 10.419 27.108 1.00 0.00 C +ATOM 2126 CD LYS L 142 15.320 10.367 28.450 1.00 0.00 C +ATOM 2127 CE LYS L 142 15.911 11.737 28.753 1.00 0.00 C +ATOM 2128 NZ LYS L 142 16.990 11.601 29.709 1.00 0.00 N +ATOM 0 H LYS L 142 12.330 7.464 26.317 1.00 0.00 H new +ATOM 0 HA LYS L 142 12.818 9.768 25.269 1.00 0.00 H new +ATOM 0 HB2 LYS L 142 13.312 8.903 27.547 1.00 0.00 H new +ATOM 0 HB3 LYS L 142 14.652 8.387 26.938 1.00 0.00 H new +ATOM 0 HG2 LYS L 142 15.230 10.636 26.399 1.00 0.00 H new +ATOM 0 HG3 LYS L 142 13.928 11.114 27.112 1.00 0.00 H new +ATOM 0 HD2 LYS L 142 14.701 10.108 29.150 1.00 0.00 H new +ATOM 0 HD3 LYS L 142 16.021 9.697 28.429 1.00 0.00 H new +ATOM 0 HE2 LYS L 142 16.240 12.145 27.937 1.00 0.00 H new +ATOM 0 HE3 LYS L 142 15.225 12.324 29.107 1.00 0.00 H new +ATOM 0 HZ1 LYS L 142 17.334 12.403 29.885 1.00 0.00 H new +ATOM 0 HZ2 LYS L 142 16.677 11.242 30.461 1.00 0.00 H new +ATOM 0 HZ3 LYS L 142 17.623 11.075 29.370 1.00 0.00 H new +ATOM 2142 N ASP L 143 14.784 7.560 24.181 1.00 0.00 N +ATOM 2143 CA ASP L 143 15.702 7.157 23.127 1.00 0.00 C +ATOM 2144 C ASP L 143 15.255 7.552 21.733 1.00 0.00 C +ATOM 2145 O ASP L 143 14.138 7.261 21.300 1.00 0.00 O +ATOM 2146 CB ASP L 143 15.884 5.656 23.140 1.00 0.00 C +ATOM 2147 CG ASP L 143 16.964 5.201 24.100 1.00 0.00 C +ATOM 2148 OD1 ASP L 143 16.730 5.194 25.311 1.00 0.00 O +ATOM 2149 OD2 ASP L 143 18.042 4.855 23.617 1.00 0.00 O +ATOM 0 H ASP L 143 14.528 6.900 24.670 1.00 0.00 H new +ATOM 0 HA ASP L 143 16.530 7.625 23.318 1.00 0.00 H new +ATOM 0 HB2 ASP L 143 15.044 5.235 23.382 1.00 0.00 H new +ATOM 0 HB3 ASP L 143 16.105 5.354 22.245 1.00 0.00 H new +ATOM 2154 N ILE L 144 16.202 8.190 21.042 1.00 0.00 N +ATOM 2155 CA ILE L 144 15.967 8.770 19.732 1.00 0.00 C +ATOM 2156 C ILE L 144 17.281 9.191 19.045 1.00 0.00 C +ATOM 2157 O ILE L 144 18.220 9.708 19.663 1.00 0.00 O +ATOM 2158 CB ILE L 144 14.945 9.952 19.972 1.00 0.00 C +ATOM 2159 CG1 ILE L 144 14.278 10.298 18.660 1.00 0.00 C +ATOM 2160 CG2 ILE L 144 15.629 11.173 20.579 1.00 0.00 C +ATOM 2161 CD1 ILE L 144 12.918 10.999 18.839 1.00 0.00 C +ATOM 0 H ILE L 144 17.006 8.296 21.329 1.00 0.00 H new +ATOM 0 HA ILE L 144 15.589 8.132 19.107 1.00 0.00 H new +ATOM 0 HB ILE L 144 14.274 9.663 20.610 1.00 0.00 H new +ATOM 0 HG12 ILE L 144 14.867 10.873 18.146 1.00 0.00 H new +ATOM 0 HG13 ILE L 144 14.152 9.487 18.144 1.00 0.00 H new +ATOM 0 HG21 ILE L 144 14.975 11.877 20.713 1.00 0.00 H new +ATOM 0 HG22 ILE L 144 16.024 10.932 21.432 1.00 0.00 H new +ATOM 0 HG23 ILE L 144 16.323 11.487 19.979 1.00 0.00 H new +ATOM 0 HD11 ILE L 144 12.538 11.196 17.968 1.00 0.00 H new +ATOM 0 HD12 ILE L 144 12.316 10.418 19.330 1.00 0.00 H new +ATOM 0 HD13 ILE L 144 13.042 11.825 19.332 1.00 0.00 H new +ATOM 2173 N ASN L 145 17.374 8.900 17.742 1.00 0.00 N +ATOM 2174 CA ASN L 145 18.516 9.296 16.935 1.00 0.00 C +ATOM 2175 C ASN L 145 18.019 10.421 16.049 1.00 0.00 C +ATOM 2176 O ASN L 145 16.924 10.364 15.487 1.00 0.00 O +ATOM 2177 CB ASN L 145 19.020 8.137 16.052 1.00 0.00 C +ATOM 2178 CG ASN L 145 20.058 8.483 14.968 1.00 0.00 C +ATOM 2179 OD1 ASN L 145 20.903 9.370 15.116 1.00 0.00 O +ATOM 2180 ND2 ASN L 145 20.040 7.782 13.831 1.00 0.00 N +ATOM 0 H ASN L 145 16.772 8.466 17.308 1.00 0.00 H new +ATOM 0 HA ASN L 145 19.257 9.562 17.502 1.00 0.00 H new +ATOM 0 HB2 ASN L 145 19.404 7.461 16.632 1.00 0.00 H new +ATOM 0 HB3 ASN L 145 18.253 7.734 15.617 1.00 0.00 H new +ATOM 0 HD21 ASN L 145 20.613 7.951 13.212 1.00 0.00 H new +ATOM 0 HD22 ASN L 145 19.455 7.162 13.718 1.00 0.00 H new +ATOM 2187 N VAL L 146 18.823 11.479 15.971 1.00 0.00 N +ATOM 2188 CA VAL L 146 18.527 12.576 15.072 1.00 0.00 C +ATOM 2189 C VAL L 146 19.671 12.568 14.084 1.00 0.00 C +ATOM 2190 O VAL L 146 20.804 12.925 14.412 1.00 0.00 O +ATOM 2191 CB VAL L 146 18.470 13.914 15.827 1.00 0.00 C +ATOM 2192 CG1 VAL L 146 18.215 15.081 14.888 1.00 0.00 C +ATOM 2193 CG2 VAL L 146 17.313 13.853 16.793 1.00 0.00 C +ATOM 0 H VAL L 146 19.543 11.576 16.432 1.00 0.00 H new +ATOM 0 HA VAL L 146 17.663 12.475 14.644 1.00 0.00 H new +ATOM 0 HB VAL L 146 19.321 14.049 16.272 1.00 0.00 H new +ATOM 0 HG11 VAL L 146 18.185 15.906 15.397 1.00 0.00 H new +ATOM 0 HG12 VAL L 146 18.929 15.131 14.233 1.00 0.00 H new +ATOM 0 HG13 VAL L 146 17.368 14.952 14.433 1.00 0.00 H new +ATOM 0 HG21 VAL L 146 17.256 14.688 17.283 1.00 0.00 H new +ATOM 0 HG22 VAL L 146 16.489 13.709 16.302 1.00 0.00 H new +ATOM 0 HG23 VAL L 146 17.449 13.122 17.416 1.00 0.00 H new +ATOM 2203 N LYS L 147 19.380 12.079 12.881 1.00 0.00 N +ATOM 2204 CA LYS L 147 20.377 12.066 11.829 1.00 0.00 C +ATOM 2205 C LYS L 147 20.243 13.329 10.980 1.00 0.00 C +ATOM 2206 O LYS L 147 19.154 13.673 10.520 1.00 0.00 O +ATOM 2207 CB LYS L 147 20.165 10.799 11.003 1.00 0.00 C +ATOM 2208 CG LYS L 147 21.253 10.465 9.994 1.00 0.00 C +ATOM 2209 CD LYS L 147 21.104 9.011 9.554 1.00 0.00 C +ATOM 2210 CE LYS L 147 22.142 8.709 8.492 1.00 0.00 C +ATOM 2211 NZ LYS L 147 22.158 7.307 8.133 1.00 0.00 N +ATOM 0 H LYS L 147 18.615 11.753 12.660 1.00 0.00 H new +ATOM 0 HA LYS L 147 21.276 12.060 12.193 1.00 0.00 H new +ATOM 0 HB2 LYS L 147 20.074 10.050 11.612 1.00 0.00 H new +ATOM 0 HB3 LYS L 147 19.324 10.882 10.528 1.00 0.00 H new +ATOM 0 HG2 LYS L 147 21.189 11.054 9.226 1.00 0.00 H new +ATOM 0 HG3 LYS L 147 22.128 10.607 10.388 1.00 0.00 H new +ATOM 0 HD2 LYS L 147 21.218 8.418 10.313 1.00 0.00 H new +ATOM 0 HD3 LYS L 147 20.212 8.856 9.205 1.00 0.00 H new +ATOM 0 HE2 LYS L 147 21.960 9.242 7.702 1.00 0.00 H new +ATOM 0 HE3 LYS L 147 23.019 8.970 8.815 1.00 0.00 H new +ATOM 0 HZ1 LYS L 147 22.777 7.167 7.509 1.00 0.00 H new +ATOM 0 HZ2 LYS L 147 22.346 6.818 8.853 1.00 0.00 H new +ATOM 0 HZ3 LYS L 147 21.360 7.072 7.816 1.00 0.00 H new +ATOM 2225 N TRP L 148 21.316 14.111 10.844 1.00 0.00 N +ATOM 2226 CA TRP L 148 21.265 15.241 9.935 1.00 0.00 C +ATOM 2227 C TRP L 148 21.821 14.804 8.583 1.00 0.00 C +ATOM 2228 O TRP L 148 22.712 13.955 8.477 1.00 0.00 O +ATOM 2229 CB TRP L 148 22.073 16.412 10.481 1.00 0.00 C +ATOM 2230 CG TRP L 148 21.296 17.247 11.498 1.00 0.00 C +ATOM 2231 CD1 TRP L 148 21.516 17.091 12.840 1.00 0.00 C +ATOM 2232 CD2 TRP L 148 20.351 18.216 11.232 1.00 0.00 C +ATOM 2233 NE1 TRP L 148 20.723 17.956 13.422 1.00 0.00 N +ATOM 2234 CE2 TRP L 148 20.016 18.642 12.519 1.00 0.00 C +ATOM 2235 CE3 TRP L 148 19.729 18.798 10.126 1.00 0.00 C +ATOM 2236 CZ2 TRP L 148 19.071 19.640 12.732 1.00 0.00 C +ATOM 2237 CZ3 TRP L 148 18.780 19.797 10.335 1.00 0.00 C +ATOM 2238 CH2 TRP L 148 18.450 20.219 11.627 1.00 0.00 C +ATOM 0 H TRP L 148 22.061 14.004 11.259 1.00 0.00 H new +ATOM 0 HA TRP L 148 20.346 15.534 9.837 1.00 0.00 H new +ATOM 0 HB2 TRP L 148 22.882 16.075 10.897 1.00 0.00 H new +ATOM 0 HB3 TRP L 148 22.348 16.981 9.745 1.00 0.00 H new +ATOM 0 HD1 TRP L 148 22.103 16.498 13.251 1.00 0.00 H new +ATOM 0 HE1 TRP L 148 20.665 18.068 14.273 1.00 0.00 H new +ATOM 0 HE3 TRP L 148 19.944 18.524 9.264 1.00 0.00 H new +ATOM 0 HZ2 TRP L 148 18.858 19.915 13.594 1.00 0.00 H new +ATOM 0 HZ3 TRP L 148 18.360 20.189 9.604 1.00 0.00 H new +ATOM 0 HH2 TRP L 148 17.815 20.887 11.749 1.00 0.00 H new +ATOM 2249 N LYS L 149 21.205 15.337 7.524 1.00 0.00 N +ATOM 2250 CA LYS L 149 21.613 15.045 6.163 1.00 0.00 C +ATOM 2251 C LYS L 149 21.680 16.338 5.381 1.00 0.00 C +ATOM 2252 O LYS L 149 20.750 17.144 5.381 1.00 0.00 O +ATOM 2253 CB LYS L 149 20.625 14.104 5.482 1.00 0.00 C +ATOM 2254 CG LYS L 149 20.851 12.630 5.810 1.00 0.00 C +ATOM 2255 CD LYS L 149 19.938 11.749 4.974 1.00 0.00 C +ATOM 2256 CE LYS L 149 20.262 10.281 5.207 1.00 0.00 C +ATOM 2257 NZ LYS L 149 19.187 9.445 4.693 1.00 0.00 N +ATOM 0 H LYS L 149 20.539 15.878 7.583 1.00 0.00 H new +ATOM 0 HA LYS L 149 22.482 14.614 6.188 1.00 0.00 H new +ATOM 0 HB2 LYS L 149 19.724 14.350 5.744 1.00 0.00 H new +ATOM 0 HB3 LYS L 149 20.685 14.226 4.522 1.00 0.00 H new +ATOM 0 HG2 LYS L 149 21.777 12.395 5.643 1.00 0.00 H new +ATOM 0 HG3 LYS L 149 20.684 12.474 6.753 1.00 0.00 H new +ATOM 0 HD2 LYS L 149 19.012 11.923 5.204 1.00 0.00 H new +ATOM 0 HD3 LYS L 149 20.042 11.964 4.034 1.00 0.00 H new +ATOM 0 HE2 LYS L 149 21.097 10.053 4.769 1.00 0.00 H new +ATOM 0 HE3 LYS L 149 20.385 10.116 6.155 1.00 0.00 H new +ATOM 0 HZ1 LYS L 149 19.449 8.595 4.686 1.00 0.00 H new +ATOM 0 HZ2 LYS L 149 18.470 9.530 5.213 1.00 0.00 H new +ATOM 0 HZ3 LYS L 149 18.983 9.699 3.865 1.00 0.00 H new +ATOM 2271 N ILE L 150 22.835 16.589 4.775 1.00 0.00 N +ATOM 2272 CA ILE L 150 23.002 17.753 3.932 1.00 0.00 C +ATOM 2273 C ILE L 150 23.364 17.216 2.561 1.00 0.00 C +ATOM 2274 O ILE L 150 24.430 16.629 2.349 1.00 0.00 O +ATOM 2275 CB ILE L 150 24.105 18.665 4.497 1.00 0.00 C +ATOM 2276 CG1 ILE L 150 23.708 19.218 5.868 1.00 0.00 C +ATOM 2277 CG2 ILE L 150 24.327 19.808 3.528 1.00 0.00 C +ATOM 2278 CD1 ILE L 150 24.709 20.217 6.492 1.00 0.00 C +ATOM 0 H ILE L 150 23.534 16.092 4.843 1.00 0.00 H new +ATOM 0 HA ILE L 150 22.198 18.294 3.888 1.00 0.00 H new +ATOM 0 HB ILE L 150 24.920 18.151 4.606 1.00 0.00 H new +ATOM 0 HG12 ILE L 150 22.846 19.655 5.787 1.00 0.00 H new +ATOM 0 HG13 ILE L 150 23.593 18.474 6.479 1.00 0.00 H new +ATOM 0 HG21 ILE L 150 25.021 20.393 3.871 1.00 0.00 H new +ATOM 0 HG22 ILE L 150 24.599 19.454 2.667 1.00 0.00 H new +ATOM 0 HG23 ILE L 150 23.503 20.310 3.425 1.00 0.00 H new +ATOM 0 HD11 ILE L 150 24.377 20.512 7.354 1.00 0.00 H new +ATOM 0 HD12 ILE L 150 25.569 19.784 6.609 1.00 0.00 H new +ATOM 0 HD13 ILE L 150 24.810 20.983 5.905 1.00 0.00 H new +ATOM 2290 N ASP L 151 22.397 17.449 1.660 1.00 0.00 N +ATOM 2291 CA ASP L 151 22.380 16.939 0.294 1.00 0.00 C +ATOM 2292 C ASP L 151 22.523 15.416 0.261 1.00 0.00 C +ATOM 2293 O ASP L 151 23.386 14.820 -0.390 1.00 0.00 O +ATOM 2294 CB ASP L 151 23.501 17.625 -0.530 1.00 0.00 C +ATOM 2295 CG ASP L 151 23.183 19.038 -0.999 1.00 0.00 C +ATOM 2296 OD1 ASP L 151 22.025 19.438 -1.015 1.00 0.00 O +ATOM 2297 OD2 ASP L 151 24.099 19.749 -1.379 1.00 0.00 O +ATOM 0 H ASP L 151 21.708 17.929 1.843 1.00 0.00 H new +ATOM 0 HA ASP L 151 21.521 17.150 -0.104 1.00 0.00 H new +ATOM 0 HB2 ASP L 151 24.308 17.651 0.007 1.00 0.00 H new +ATOM 0 HB3 ASP L 151 23.694 17.077 -1.307 1.00 0.00 H new +ATOM 2302 N GLY L 152 21.650 14.805 1.073 1.00 0.00 N +ATOM 2303 CA GLY L 152 21.569 13.360 1.212 1.00 0.00 C +ATOM 2304 C GLY L 152 22.738 12.707 1.949 1.00 0.00 C +ATOM 2305 O GLY L 152 22.791 11.482 2.061 1.00 0.00 O +ATOM 0 H GLY L 152 21.085 15.231 1.561 1.00 0.00 H new +ATOM 0 HA2 GLY L 152 20.748 13.141 1.680 1.00 0.00 H new +ATOM 0 HA3 GLY L 152 21.505 12.968 0.327 1.00 0.00 H new +ATOM 2309 N SER L 153 23.664 13.502 2.493 1.00 0.00 N +ATOM 2310 CA SER L 153 24.867 12.994 3.134 1.00 0.00 C +ATOM 2311 C SER L 153 24.831 13.222 4.653 1.00 0.00 C +ATOM 2312 O SER L 153 24.531 14.336 5.082 1.00 0.00 O +ATOM 2313 CB SER L 153 26.021 13.719 2.441 1.00 0.00 C +ATOM 2314 OG SER L 153 27.312 13.202 2.717 1.00 0.00 O +ATOM 0 H SER L 153 23.605 14.360 2.497 1.00 0.00 H new +ATOM 0 HA SER L 153 24.962 12.033 3.040 1.00 0.00 H new +ATOM 0 HB2 SER L 153 25.874 13.688 1.483 1.00 0.00 H new +ATOM 0 HB3 SER L 153 26.000 14.653 2.701 1.00 0.00 H new +ATOM 0 HG SER L 153 27.888 13.650 2.301 1.00 0.00 H new +ATOM 2320 N GLU L 154 25.126 12.225 5.511 1.00 0.00 N +ATOM 2321 CA GLU L 154 25.085 12.405 6.971 1.00 0.00 C +ATOM 2322 C GLU L 154 26.119 13.363 7.564 1.00 0.00 C +ATOM 2323 O GLU L 154 27.317 13.262 7.300 1.00 0.00 O +ATOM 2324 CB GLU L 154 25.230 11.040 7.671 1.00 0.00 C +ATOM 2325 CG GLU L 154 25.265 11.091 9.213 1.00 0.00 C +ATOM 2326 CD GLU L 154 25.218 9.757 9.970 1.00 0.00 C +ATOM 2327 OE1 GLU L 154 25.521 8.703 9.402 1.00 0.00 O +ATOM 2328 OE2 GLU L 154 24.864 9.780 11.151 1.00 0.00 O +ATOM 0 H GLU L 154 25.353 11.434 5.261 1.00 0.00 H new +ATOM 0 HA GLU L 154 24.222 12.818 7.133 1.00 0.00 H new +ATOM 0 HB2 GLU L 154 24.492 10.473 7.397 1.00 0.00 H new +ATOM 0 HB3 GLU L 154 26.045 10.617 7.357 1.00 0.00 H new +ATOM 0 HG2 GLU L 154 26.073 11.557 9.478 1.00 0.00 H new +ATOM 0 HG3 GLU L 154 24.516 11.630 9.511 1.00 0.00 H new +ATOM 2335 N ARG L 155 25.638 14.312 8.377 1.00 0.00 N +ATOM 2336 CA ARG L 155 26.494 15.277 9.041 1.00 0.00 C +ATOM 2337 C ARG L 155 26.426 15.056 10.537 1.00 0.00 C +ATOM 2338 O ARG L 155 25.389 15.202 11.193 1.00 0.00 O +ATOM 2339 CB ARG L 155 26.045 16.685 8.703 1.00 0.00 C +ATOM 2340 CG ARG L 155 26.338 17.035 7.254 1.00 0.00 C +ATOM 2341 CD ARG L 155 27.821 17.265 7.019 1.00 0.00 C +ATOM 2342 NE ARG L 155 28.089 17.641 5.637 1.00 0.00 N +ATOM 2343 CZ ARG L 155 28.246 18.914 5.245 1.00 0.00 C +ATOM 2344 NH1 ARG L 155 28.165 19.935 6.103 1.00 0.00 N +ATOM 2345 NH2 ARG L 155 28.521 19.166 3.964 1.00 0.00 N +ATOM 0 H ARG L 155 24.802 14.407 8.553 1.00 0.00 H new +ATOM 0 HA ARG L 155 27.408 15.161 8.739 1.00 0.00 H new +ATOM 0 HB2 ARG L 155 25.093 16.771 8.871 1.00 0.00 H new +ATOM 0 HB3 ARG L 155 26.494 17.317 9.286 1.00 0.00 H new +ATOM 0 HG2 ARG L 155 26.026 16.319 6.679 1.00 0.00 H new +ATOM 0 HG3 ARG L 155 25.844 17.832 7.007 1.00 0.00 H new +ATOM 0 HD2 ARG L 155 28.140 17.962 7.613 1.00 0.00 H new +ATOM 0 HD3 ARG L 155 28.314 16.459 7.238 1.00 0.00 H new +ATOM 0 HE ARG L 155 28.149 17.019 5.046 1.00 0.00 H new +ATOM 0 HH11 ARG L 155 28.008 19.786 6.935 1.00 0.00 H new +ATOM 0 HH12 ARG L 155 28.270 20.741 5.823 1.00 0.00 H new +ATOM 0 HH21 ARG L 155 28.595 18.517 3.404 1.00 0.00 H new +ATOM 0 HH22 ARG L 155 28.624 19.977 3.698 1.00 0.00 H new +ATOM 2359 N GLN L 156 27.597 14.661 11.040 1.00 0.00 N +ATOM 2360 CA GLN L 156 27.768 14.319 12.443 1.00 0.00 C +ATOM 2361 C GLN L 156 28.348 15.409 13.329 1.00 0.00 C +ATOM 2362 O GLN L 156 27.902 15.555 14.472 1.00 0.00 O +ATOM 2363 CB GLN L 156 28.637 13.059 12.543 1.00 0.00 C +ATOM 2364 CG GLN L 156 27.763 11.805 12.641 1.00 0.00 C +ATOM 2365 CD GLN L 156 28.443 10.489 12.275 1.00 0.00 C +ATOM 2366 OE1 GLN L 156 29.021 10.348 11.197 1.00 0.00 O +ATOM 2367 NE2 GLN L 156 28.381 9.469 13.130 1.00 0.00 N +ATOM 0 H GLN L 156 28.314 14.585 10.571 1.00 0.00 H new +ATOM 0 HA GLN L 156 26.871 14.178 12.785 1.00 0.00 H new +ATOM 0 HB2 GLN L 156 29.215 12.996 11.766 1.00 0.00 H new +ATOM 0 HB3 GLN L 156 29.213 13.119 13.321 1.00 0.00 H new +ATOM 0 HG2 GLN L 156 27.429 11.735 13.549 1.00 0.00 H new +ATOM 0 HG3 GLN L 156 26.993 11.923 12.063 1.00 0.00 H new +ATOM 0 HE21 GLN L 156 27.978 9.564 13.884 1.00 0.00 H new +ATOM 0 HE22 GLN L 156 28.744 8.716 12.928 1.00 0.00 H new +ATOM 2376 N ASN L 157 29.317 16.196 12.845 1.00 0.00 N +ATOM 2377 CA ASN L 157 29.919 17.223 13.679 1.00 0.00 C +ATOM 2378 C ASN L 157 29.183 18.556 13.618 1.00 0.00 C +ATOM 2379 O ASN L 157 28.530 18.877 12.624 1.00 0.00 O +ATOM 2380 CB ASN L 157 31.380 17.376 13.255 1.00 0.00 C +ATOM 2381 CG ASN L 157 32.262 16.140 13.459 1.00 0.00 C +ATOM 2382 OD1 ASN L 157 33.458 16.186 13.176 1.00 0.00 O +ATOM 2383 ND2 ASN L 157 31.781 14.995 13.945 1.00 0.00 N +ATOM 0 H ASN L 157 29.631 16.147 12.046 1.00 0.00 H new +ATOM 0 HA ASN L 157 29.858 16.944 14.606 1.00 0.00 H new +ATOM 0 HB2 ASN L 157 31.404 17.619 12.316 1.00 0.00 H new +ATOM 0 HB3 ASN L 157 31.768 18.115 13.749 1.00 0.00 H new +ATOM 0 HD21 ASN L 157 32.303 14.320 14.051 1.00 0.00 H new +ATOM 0 HD22 ASN L 157 30.949 14.932 14.152 1.00 0.00 H new +ATOM 2390 N GLY L 158 29.246 19.335 14.703 1.00 0.00 N +ATOM 2391 CA GLY L 158 28.572 20.627 14.767 1.00 0.00 C +ATOM 2392 C GLY L 158 27.114 20.565 15.227 1.00 0.00 C +ATOM 2393 O GLY L 158 26.387 21.530 14.985 1.00 0.00 O +ATOM 0 H GLY L 158 29.679 19.127 15.416 1.00 0.00 H new +ATOM 0 HA2 GLY L 158 29.064 21.205 15.370 1.00 0.00 H new +ATOM 0 HA3 GLY L 158 28.604 21.039 13.889 1.00 0.00 H new +ATOM 2397 N VAL L 159 26.679 19.463 15.878 1.00 0.00 N +ATOM 2398 CA VAL L 159 25.310 19.277 16.383 1.00 0.00 C +ATOM 2399 C VAL L 159 25.165 19.490 17.907 1.00 0.00 C +ATOM 2400 O VAL L 159 26.051 19.151 18.697 1.00 0.00 O +ATOM 2401 CB VAL L 159 24.807 17.835 15.989 1.00 0.00 C +ATOM 2402 CG1 VAL L 159 23.311 17.680 16.251 1.00 0.00 C +ATOM 2403 CG2 VAL L 159 24.992 17.591 14.496 1.00 0.00 C +ATOM 0 H VAL L 159 27.190 18.790 16.038 1.00 0.00 H new +ATOM 0 HA VAL L 159 24.764 19.963 15.968 1.00 0.00 H new +ATOM 0 HB VAL L 159 25.323 17.211 16.523 1.00 0.00 H new +ATOM 0 HG11 VAL L 159 23.029 16.786 16.000 1.00 0.00 H new +ATOM 0 HG12 VAL L 159 23.131 17.823 17.193 1.00 0.00 H new +ATOM 0 HG13 VAL L 159 22.821 18.332 15.726 1.00 0.00 H new +ATOM 0 HG21 VAL L 159 24.678 16.701 14.272 1.00 0.00 H new +ATOM 0 HG22 VAL L 159 24.484 18.248 13.995 1.00 0.00 H new +ATOM 0 HG23 VAL L 159 25.932 17.668 14.269 1.00 0.00 H new +ATOM 2413 N LEU L 160 24.021 20.058 18.327 1.00 0.00 N +ATOM 2414 CA LEU L 160 23.686 20.326 19.722 1.00 0.00 C +ATOM 2415 C LEU L 160 22.310 19.753 20.067 1.00 0.00 C +ATOM 2416 O LEU L 160 21.272 20.253 19.618 1.00 0.00 O +ATOM 2417 CB LEU L 160 23.694 21.843 19.976 1.00 0.00 C +ATOM 2418 CG LEU L 160 23.494 22.436 21.386 1.00 0.00 C +ATOM 2419 CD1 LEU L 160 24.164 23.796 21.408 1.00 0.00 C +ATOM 2420 CD2 LEU L 160 22.025 22.615 21.752 1.00 0.00 C +ATOM 0 H LEU L 160 23.403 20.303 17.782 1.00 0.00 H new +ATOM 0 HA LEU L 160 24.349 19.899 20.286 1.00 0.00 H new +ATOM 0 HB2 LEU L 160 24.544 22.177 19.650 1.00 0.00 H new +ATOM 0 HB3 LEU L 160 23.004 22.225 19.411 1.00 0.00 H new +ATOM 0 HG LEU L 160 23.877 21.820 22.030 1.00 0.00 H new +ATOM 0 HD11 LEU L 160 24.055 24.196 22.285 1.00 0.00 H new +ATOM 0 HD12 LEU L 160 25.109 23.695 21.214 1.00 0.00 H new +ATOM 0 HD13 LEU L 160 23.757 24.368 20.739 1.00 0.00 H new +ATOM 0 HD21 LEU L 160 21.957 22.989 22.644 1.00 0.00 H new +ATOM 0 HD22 LEU L 160 21.604 23.215 21.117 1.00 0.00 H new +ATOM 0 HD23 LEU L 160 21.578 21.754 21.728 1.00 0.00 H new +ATOM 2432 N ASN L 161 22.308 18.693 20.892 1.00 0.00 N +ATOM 2433 CA ASN L 161 21.080 18.057 21.349 1.00 0.00 C +ATOM 2434 C ASN L 161 20.788 18.316 22.815 1.00 0.00 C +ATOM 2435 O ASN L 161 21.684 18.459 23.647 1.00 0.00 O +ATOM 2436 CB ASN L 161 21.149 16.558 21.142 1.00 0.00 C +ATOM 2437 CG ASN L 161 21.289 16.139 19.687 1.00 0.00 C +ATOM 2438 OD1 ASN L 161 20.959 16.859 18.750 1.00 0.00 O +ATOM 2439 ND2 ASN L 161 21.782 14.930 19.469 1.00 0.00 N +ATOM 0 H ASN L 161 23.025 18.329 21.198 1.00 0.00 H new +ATOM 0 HA ASN L 161 20.367 18.448 20.821 1.00 0.00 H new +ATOM 0 HB2 ASN L 161 21.901 16.206 21.644 1.00 0.00 H new +ATOM 0 HB3 ASN L 161 20.348 16.153 21.510 1.00 0.00 H new +ATOM 0 HD21 ASN L 161 21.874 14.642 18.664 1.00 0.00 H new +ATOM 0 HD22 ASN L 161 22.010 14.433 20.132 1.00 0.00 H new +ATOM 2446 N SER L 162 19.495 18.308 23.131 1.00 0.00 N +ATOM 2447 CA SER L 162 19.000 18.624 24.463 1.00 0.00 C +ATOM 2448 C SER L 162 17.580 18.130 24.537 1.00 0.00 C +ATOM 2449 O SER L 162 16.749 18.431 23.684 1.00 0.00 O +ATOM 2450 CB SER L 162 19.019 20.132 24.694 1.00 0.00 C +ATOM 2451 OG SER L 162 18.252 20.549 25.801 1.00 0.00 O +ATOM 0 H SER L 162 18.874 18.116 22.568 1.00 0.00 H new +ATOM 0 HA SER L 162 19.558 18.206 25.137 1.00 0.00 H new +ATOM 0 HB2 SER L 162 19.937 20.420 24.821 1.00 0.00 H new +ATOM 0 HB3 SER L 162 18.690 20.577 23.897 1.00 0.00 H new +ATOM 0 HG SER L 162 18.626 21.204 26.171 1.00 0.00 H new +ATOM 2457 N TRP L 163 17.309 17.323 25.549 1.00 0.00 N +ATOM 2458 CA TRP L 163 15.958 16.851 25.765 1.00 0.00 C +ATOM 2459 C TRP L 163 15.374 17.677 26.886 1.00 0.00 C +ATOM 2460 O TRP L 163 16.101 18.225 27.721 1.00 0.00 O +ATOM 2461 CB TRP L 163 15.921 15.392 26.197 1.00 0.00 C +ATOM 2462 CG TRP L 163 16.342 14.362 25.160 1.00 0.00 C +ATOM 2463 CD1 TRP L 163 15.413 13.488 24.664 1.00 0.00 C +ATOM 2464 CD2 TRP L 163 17.600 14.158 24.638 1.00 0.00 C +ATOM 2465 NE1 TRP L 163 16.070 12.723 23.827 1.00 0.00 N +ATOM 2466 CE2 TRP L 163 17.362 13.080 23.774 1.00 0.00 C +ATOM 2467 CE3 TRP L 163 18.883 14.694 24.737 1.00 0.00 C +ATOM 2468 CZ2 TRP L 163 18.388 12.526 23.008 1.00 0.00 C +ATOM 2469 CZ3 TRP L 163 19.914 14.149 23.975 1.00 0.00 C +ATOM 2470 CH2 TRP L 163 19.668 13.075 23.117 1.00 0.00 C +ATOM 0 H TRP L 163 17.889 17.040 26.117 1.00 0.00 H new +ATOM 0 HA TRP L 163 15.463 16.932 24.935 1.00 0.00 H new +ATOM 0 HB2 TRP L 163 16.494 15.291 26.974 1.00 0.00 H new +ATOM 0 HB3 TRP L 163 15.018 15.183 26.482 1.00 0.00 H new +ATOM 0 HD1 TRP L 163 14.508 13.446 24.876 1.00 0.00 H new +ATOM 0 HE1 TRP L 163 15.721 12.081 23.374 1.00 0.00 H new +ATOM 0 HE3 TRP L 163 19.049 15.410 25.307 1.00 0.00 H new +ATOM 0 HZ2 TRP L 163 18.224 11.809 22.439 1.00 0.00 H new +ATOM 0 HZ3 TRP L 163 20.772 14.503 24.038 1.00 0.00 H new +ATOM 0 HH2 TRP L 163 20.364 12.721 22.612 1.00 0.00 H new +ATOM 2481 N THR L 164 14.051 17.800 26.902 1.00 0.00 N +ATOM 2482 CA THR L 164 13.389 18.417 28.032 1.00 0.00 C +ATOM 2483 C THR L 164 13.283 17.365 29.137 1.00 0.00 C +ATOM 2484 O THR L 164 13.584 16.182 28.936 1.00 0.00 O +ATOM 2485 CB THR L 164 11.974 18.890 27.645 1.00 0.00 C +ATOM 2486 OG1 THR L 164 11.350 17.795 26.988 1.00 0.00 O +ATOM 2487 CG2 THR L 164 11.972 20.111 26.780 1.00 0.00 C +ATOM 0 H THR L 164 13.527 17.534 26.274 1.00 0.00 H new +ATOM 0 HA THR L 164 13.896 19.189 28.328 1.00 0.00 H new +ATOM 0 HB THR L 164 11.491 19.154 28.443 1.00 0.00 H new +ATOM 0 HG1 THR L 164 10.533 17.960 26.882 1.00 0.00 H new +ATOM 0 HG21 THR L 164 11.058 20.358 26.571 1.00 0.00 H new +ATOM 0 HG22 THR L 164 12.405 20.841 27.250 1.00 0.00 H new +ATOM 0 HG23 THR L 164 12.452 19.926 25.958 1.00 0.00 H new +ATOM 2495 N ASP L 165 12.895 17.776 30.345 1.00 0.00 N +ATOM 2496 CA ASP L 165 12.553 16.806 31.378 1.00 0.00 C +ATOM 2497 C ASP L 165 11.175 16.263 30.992 1.00 0.00 C +ATOM 2498 O ASP L 165 10.431 16.911 30.247 1.00 0.00 O +ATOM 2499 CB ASP L 165 12.477 17.465 32.764 1.00 0.00 C +ATOM 2500 CG ASP L 165 13.797 18.018 33.299 1.00 0.00 C +ATOM 2501 OD1 ASP L 165 14.801 17.302 33.303 1.00 0.00 O +ATOM 2502 OD2 ASP L 165 13.810 19.171 33.726 1.00 0.00 O +ATOM 0 H ASP L 165 12.825 18.600 30.582 1.00 0.00 H new +ATOM 0 HA ASP L 165 13.226 16.110 31.433 1.00 0.00 H new +ATOM 0 HB2 ASP L 165 11.832 18.189 32.727 1.00 0.00 H new +ATOM 0 HB3 ASP L 165 12.136 16.814 33.397 1.00 0.00 H new +ATOM 2507 N GLN L 166 10.813 15.069 31.483 1.00 0.00 N +ATOM 2508 CA GLN L 166 9.541 14.438 31.149 1.00 0.00 C +ATOM 2509 C GLN L 166 8.340 15.302 31.502 1.00 0.00 C +ATOM 2510 O GLN L 166 8.298 15.919 32.574 1.00 0.00 O +ATOM 2511 CB GLN L 166 9.430 13.120 31.880 1.00 0.00 C +ATOM 2512 CG GLN L 166 8.457 12.158 31.226 1.00 0.00 C +ATOM 2513 CD GLN L 166 8.378 10.799 31.894 1.00 0.00 C +ATOM 2514 OE1 GLN L 166 8.794 10.610 33.034 1.00 0.00 O +ATOM 2515 NE2 GLN L 166 7.817 9.805 31.220 1.00 0.00 N +ATOM 0 H GLN L 166 11.303 14.607 32.019 1.00 0.00 H new +ATOM 0 HA GLN L 166 9.532 14.307 30.188 1.00 0.00 H new +ATOM 0 HB2 GLN L 166 10.306 12.706 31.924 1.00 0.00 H new +ATOM 0 HB3 GLN L 166 9.148 13.285 32.793 1.00 0.00 H new +ATOM 0 HG2 GLN L 166 7.574 12.558 31.226 1.00 0.00 H new +ATOM 0 HG3 GLN L 166 8.713 12.036 30.298 1.00 0.00 H new +ATOM 0 HE21 GLN L 166 7.526 9.937 30.422 1.00 0.00 H new +ATOM 0 HE22 GLN L 166 7.744 9.028 31.581 1.00 0.00 H new +ATOM 2524 N ASP L 167 7.383 15.356 30.564 1.00 0.00 N +ATOM 2525 CA ASP L 167 6.187 16.157 30.738 1.00 0.00 C +ATOM 2526 C ASP L 167 5.392 15.511 31.859 1.00 0.00 C +ATOM 2527 O ASP L 167 5.072 14.321 31.879 1.00 0.00 O +ATOM 2528 CB ASP L 167 5.339 16.182 29.471 1.00 0.00 C +ATOM 2529 CG ASP L 167 4.448 17.417 29.318 1.00 0.00 C +ATOM 2530 OD1 ASP L 167 3.643 17.705 30.204 1.00 0.00 O +ATOM 2531 OD2 ASP L 167 4.543 18.087 28.285 1.00 0.00 O +ATOM 0 H ASP L 167 7.418 14.929 29.818 1.00 0.00 H new +ATOM 0 HA ASP L 167 6.430 17.074 30.941 1.00 0.00 H new +ATOM 0 HB2 ASP L 167 5.928 16.126 28.702 1.00 0.00 H new +ATOM 0 HB3 ASP L 167 4.778 15.391 29.457 1.00 0.00 H new +ATOM 2536 N SER L 168 5.223 16.390 32.846 1.00 0.00 N +ATOM 2537 CA SER L 168 4.492 16.135 34.075 1.00 0.00 C +ATOM 2538 C SER L 168 3.009 15.804 33.904 1.00 0.00 C +ATOM 2539 O SER L 168 2.393 15.182 34.769 1.00 0.00 O +ATOM 2540 CB SER L 168 4.686 17.376 34.941 1.00 0.00 C +ATOM 2541 OG SER L 168 3.831 17.442 36.073 1.00 0.00 O +ATOM 0 H SER L 168 5.548 17.186 32.811 1.00 0.00 H new +ATOM 0 HA SER L 168 4.846 15.329 34.482 1.00 0.00 H new +ATOM 0 HB2 SER L 168 5.607 17.405 35.243 1.00 0.00 H new +ATOM 0 HB3 SER L 168 4.542 18.164 34.394 1.00 0.00 H new +ATOM 0 HG SER L 168 3.990 18.145 36.504 1.00 0.00 H new +ATOM 2547 N LYS L 169 2.437 16.239 32.780 1.00 0.00 N +ATOM 2548 CA LYS L 169 1.030 16.067 32.467 1.00 0.00 C +ATOM 2549 C LYS L 169 0.778 14.876 31.544 1.00 0.00 C +ATOM 2550 O LYS L 169 -0.138 14.092 31.802 1.00 0.00 O +ATOM 2551 CB LYS L 169 0.504 17.325 31.795 1.00 0.00 C +ATOM 2552 CG LYS L 169 0.762 18.647 32.510 1.00 0.00 C +ATOM 2553 CD LYS L 169 0.332 19.750 31.554 1.00 0.00 C +ATOM 2554 CE LYS L 169 0.347 21.119 32.210 1.00 0.00 C +ATOM 2555 NZ LYS L 169 -0.351 22.065 31.358 1.00 0.00 N +ATOM 0 H LYS L 169 2.874 16.653 32.166 1.00 0.00 H new +ATOM 0 HA LYS L 169 0.568 15.899 33.304 1.00 0.00 H new +ATOM 0 HB2 LYS L 169 0.894 17.380 30.909 1.00 0.00 H new +ATOM 0 HB3 LYS L 169 -0.454 17.227 31.678 1.00 0.00 H new +ATOM 0 HG2 LYS L 169 0.260 18.694 33.339 1.00 0.00 H new +ATOM 0 HG3 LYS L 169 1.700 18.737 32.741 1.00 0.00 H new +ATOM 0 HD2 LYS L 169 0.922 19.756 30.784 1.00 0.00 H new +ATOM 0 HD3 LYS L 169 -0.561 19.561 31.226 1.00 0.00 H new +ATOM 0 HE2 LYS L 169 -0.078 21.077 33.081 1.00 0.00 H new +ATOM 0 HE3 LYS L 169 1.261 21.410 32.354 1.00 0.00 H new +ATOM 0 HZ1 LYS L 169 -0.344 22.869 31.739 1.00 0.00 H new +ATOM 0 HZ2 LYS L 169 0.055 22.109 30.567 1.00 0.00 H new +ATOM 0 HZ3 LYS L 169 -1.192 21.798 31.244 1.00 0.00 H new +ATOM 2569 N ASP L 170 1.570 14.713 30.466 1.00 0.00 N +ATOM 2570 CA ASP L 170 1.346 13.627 29.517 1.00 0.00 C +ATOM 2571 C ASP L 170 2.468 12.603 29.325 1.00 0.00 C +ATOM 2572 O ASP L 170 2.453 11.865 28.338 1.00 0.00 O +ATOM 2573 CB ASP L 170 0.979 14.253 28.156 1.00 0.00 C +ATOM 2574 CG ASP L 170 2.077 15.071 27.477 1.00 0.00 C +ATOM 2575 OD1 ASP L 170 2.985 14.474 26.922 1.00 0.00 O +ATOM 2576 OD2 ASP L 170 2.024 16.300 27.488 1.00 0.00 O +ATOM 0 H ASP L 170 2.236 15.222 30.275 1.00 0.00 H new +ATOM 0 HA ASP L 170 0.634 13.098 29.910 1.00 0.00 H new +ATOM 0 HB2 ASP L 170 0.712 13.541 27.554 1.00 0.00 H new +ATOM 0 HB3 ASP L 170 0.205 14.824 28.281 1.00 0.00 H new +ATOM 2581 N SER L 171 3.446 12.536 30.242 1.00 0.00 N +ATOM 2582 CA SER L 171 4.600 11.626 30.202 1.00 0.00 C +ATOM 2583 C SER L 171 5.523 11.605 28.970 1.00 0.00 C +ATOM 2584 O SER L 171 6.375 10.718 28.858 1.00 0.00 O +ATOM 2585 CB SER L 171 4.131 10.185 30.456 1.00 0.00 C +ATOM 2586 OG SER L 171 3.495 9.999 31.708 1.00 0.00 O +ATOM 0 H SER L 171 3.453 13.044 30.936 1.00 0.00 H new +ATOM 0 HA SER L 171 5.161 12.006 30.896 1.00 0.00 H new +ATOM 0 HB2 SER L 171 3.518 9.925 29.750 1.00 0.00 H new +ATOM 0 HB3 SER L 171 4.896 9.591 30.401 1.00 0.00 H new +ATOM 0 HG SER L 171 3.261 9.196 31.787 1.00 0.00 H new +ATOM 2592 N THR L 172 5.437 12.545 28.018 1.00 0.00 N +ATOM 2593 CA THR L 172 6.340 12.516 26.872 1.00 0.00 C +ATOM 2594 C THR L 172 7.565 13.395 27.066 1.00 0.00 C +ATOM 2595 O THR L 172 7.647 14.232 27.958 1.00 0.00 O +ATOM 2596 CB THR L 172 5.650 12.982 25.571 1.00 0.00 C +ATOM 2597 OG1 THR L 172 5.360 14.366 25.724 1.00 0.00 O +ATOM 2598 CG2 THR L 172 4.417 12.166 25.239 1.00 0.00 C +ATOM 0 H THR L 172 4.872 13.194 28.021 1.00 0.00 H new +ATOM 0 HA THR L 172 6.608 11.587 26.799 1.00 0.00 H new +ATOM 0 HB THR L 172 6.241 12.844 24.814 1.00 0.00 H new +ATOM 0 HG1 THR L 172 4.591 14.457 26.049 1.00 0.00 H new +ATOM 0 HG21 THR L 172 4.022 12.496 24.417 1.00 0.00 H new +ATOM 0 HG22 THR L 172 4.665 11.235 25.126 1.00 0.00 H new +ATOM 0 HG23 THR L 172 3.773 12.243 25.961 1.00 0.00 H new +ATOM 2606 N TYR L 173 8.555 13.176 26.215 1.00 0.00 N +ATOM 2607 CA TYR L 173 9.728 14.027 26.145 1.00 0.00 C +ATOM 2608 C TYR L 173 9.632 14.895 24.909 1.00 0.00 C +ATOM 2609 O TYR L 173 8.803 14.688 24.027 1.00 0.00 O +ATOM 2610 CB TYR L 173 10.992 13.181 26.056 1.00 0.00 C +ATOM 2611 CG TYR L 173 11.239 12.408 27.331 1.00 0.00 C +ATOM 2612 CD1 TYR L 173 11.933 13.036 28.366 1.00 0.00 C +ATOM 2613 CD2 TYR L 173 10.755 11.104 27.476 1.00 0.00 C +ATOM 2614 CE1 TYR L 173 12.145 12.358 29.564 1.00 0.00 C +ATOM 2615 CE2 TYR L 173 10.963 10.419 28.675 1.00 0.00 C +ATOM 2616 CZ TYR L 173 11.657 11.055 29.713 1.00 0.00 C +ATOM 2617 OH TYR L 173 11.858 10.403 30.917 1.00 0.00 O +ATOM 0 H TYR L 173 8.564 12.522 25.656 1.00 0.00 H new +ATOM 0 HA TYR L 173 9.769 14.576 26.944 1.00 0.00 H new +ATOM 0 HB2 TYR L 173 10.916 12.563 25.312 1.00 0.00 H new +ATOM 0 HB3 TYR L 173 11.753 13.754 25.872 1.00 0.00 H new +ATOM 0 HD1 TYR L 173 12.252 13.903 28.256 1.00 0.00 H new +ATOM 0 HD2 TYR L 173 10.297 10.695 26.778 1.00 0.00 H new +ATOM 0 HE1 TYR L 173 12.607 12.768 30.259 1.00 0.00 H new +ATOM 0 HE2 TYR L 173 10.645 9.552 28.783 1.00 0.00 H new +ATOM 0 HH TYR L 173 11.778 9.575 30.804 1.00 0.00 H new +ATOM 2627 N SER L 174 10.459 15.923 24.870 1.00 0.00 N +ATOM 2628 CA SER L 174 10.640 16.718 23.667 1.00 0.00 C +ATOM 2629 C SER L 174 12.151 16.802 23.493 1.00 0.00 C +ATOM 2630 O SER L 174 12.917 16.553 24.431 1.00 0.00 O +ATOM 2631 CB SER L 174 10.029 18.091 23.842 1.00 0.00 C +ATOM 2632 OG SER L 174 8.627 17.944 23.958 1.00 0.00 O +ATOM 0 H SER L 174 10.933 16.182 25.539 1.00 0.00 H new +ATOM 0 HA SER L 174 10.206 16.329 22.891 1.00 0.00 H new +ATOM 0 HB2 SER L 174 10.390 18.523 24.632 1.00 0.00 H new +ATOM 0 HB3 SER L 174 10.248 18.657 23.085 1.00 0.00 H new +ATOM 0 HG SER L 174 8.245 18.472 23.428 1.00 0.00 H new +ATOM 2638 N MET L 175 12.621 17.145 22.296 1.00 0.00 N +ATOM 2639 CA MET L 175 14.042 17.086 22.000 1.00 0.00 C +ATOM 2640 C MET L 175 14.368 18.114 20.930 1.00 0.00 C +ATOM 2641 O MET L 175 13.593 18.310 20.000 1.00 0.00 O +ATOM 2642 CB MET L 175 14.333 15.654 21.555 1.00 0.00 C +ATOM 2643 CG MET L 175 15.756 15.198 21.400 1.00 0.00 C +ATOM 2644 SD MET L 175 16.528 15.622 19.826 1.00 0.00 S +ATOM 2645 CE MET L 175 18.022 14.702 20.062 1.00 0.00 C +ATOM 0 H MET L 175 12.130 17.414 21.643 1.00 0.00 H new +ATOM 0 HA MET L 175 14.597 17.299 22.767 1.00 0.00 H new +ATOM 0 HB2 MET L 175 13.906 15.060 22.192 1.00 0.00 H new +ATOM 0 HB3 MET L 175 13.891 15.520 20.702 1.00 0.00 H new +ATOM 0 HG2 MET L 175 16.284 15.582 22.117 1.00 0.00 H new +ATOM 0 HG3 MET L 175 15.786 14.235 21.510 1.00 0.00 H new +ATOM 0 HE1 MET L 175 18.674 14.967 19.394 1.00 0.00 H new +ATOM 0 HE2 MET L 175 18.376 14.881 20.947 1.00 0.00 H new +ATOM 0 HE3 MET L 175 17.836 13.754 19.974 1.00 0.00 H new +ATOM 2655 N SER L 176 15.504 18.801 21.065 1.00 0.00 N +ATOM 2656 CA SER L 176 15.926 19.813 20.116 1.00 0.00 C +ATOM 2657 C SER L 176 17.381 19.614 19.733 1.00 0.00 C +ATOM 2658 O SER L 176 18.284 19.555 20.566 1.00 0.00 O +ATOM 2659 CB SER L 176 15.729 21.174 20.735 1.00 0.00 C +ATOM 2660 OG SER L 176 16.280 22.237 19.982 1.00 0.00 O +ATOM 0 H SER L 176 16.051 18.686 21.718 1.00 0.00 H new +ATOM 0 HA SER L 176 15.393 19.740 19.309 1.00 0.00 H new +ATOM 0 HB2 SER L 176 14.779 21.331 20.851 1.00 0.00 H new +ATOM 0 HB3 SER L 176 16.127 21.177 21.620 1.00 0.00 H new +ATOM 0 HG SER L 176 16.101 22.968 20.356 1.00 0.00 H new +ATOM 2666 N SER L 177 17.544 19.539 18.412 1.00 0.00 N +ATOM 2667 CA SER L 177 18.818 19.310 17.754 1.00 0.00 C +ATOM 2668 C SER L 177 19.140 20.494 16.850 1.00 0.00 C +ATOM 2669 O SER L 177 18.357 20.843 15.957 1.00 0.00 O +ATOM 2670 CB SER L 177 18.721 18.041 16.927 1.00 0.00 C +ATOM 2671 OG SER L 177 19.948 17.715 16.297 1.00 0.00 O +ATOM 0 H SER L 177 16.890 19.624 17.860 1.00 0.00 H new +ATOM 0 HA SER L 177 19.522 19.215 18.414 1.00 0.00 H new +ATOM 0 HB2 SER L 177 18.447 17.306 17.497 1.00 0.00 H new +ATOM 0 HB3 SER L 177 18.032 18.149 16.253 1.00 0.00 H new +ATOM 0 HG SER L 177 20.483 17.407 16.867 1.00 0.00 H new +ATOM 2677 N THR L 178 20.309 21.103 17.052 1.00 0.00 N +ATOM 2678 CA THR L 178 20.694 22.262 16.267 1.00 0.00 C +ATOM 2679 C THR L 178 22.006 21.984 15.558 1.00 0.00 C +ATOM 2680 O THR L 178 23.012 21.652 16.183 1.00 0.00 O +ATOM 2681 CB THR L 178 20.843 23.507 17.182 1.00 0.00 C +ATOM 2682 OG1 THR L 178 19.570 23.699 17.794 1.00 0.00 O +ATOM 2683 CG2 THR L 178 21.243 24.771 16.437 1.00 0.00 C +ATOM 0 H THR L 178 20.888 20.857 17.638 1.00 0.00 H new +ATOM 0 HA THR L 178 20.004 22.440 15.609 1.00 0.00 H new +ATOM 0 HB THR L 178 21.556 23.346 17.820 1.00 0.00 H new +ATOM 0 HG1 THR L 178 19.602 24.366 18.304 1.00 0.00 H new +ATOM 0 HG21 THR L 178 21.318 25.507 17.065 1.00 0.00 H new +ATOM 0 HG22 THR L 178 22.097 24.632 15.999 1.00 0.00 H new +ATOM 0 HG23 THR L 178 20.569 24.982 15.772 1.00 0.00 H new +ATOM 2691 N LEU L 179 21.969 22.084 14.223 1.00 0.00 N +ATOM 2692 CA LEU L 179 23.164 21.938 13.409 1.00 0.00 C +ATOM 2693 C LEU L 179 23.657 23.318 13.007 1.00 0.00 C +ATOM 2694 O LEU L 179 22.914 24.065 12.381 1.00 0.00 O +ATOM 2695 CB LEU L 179 22.835 21.121 12.177 1.00 0.00 C +ATOM 2696 CG LEU L 179 23.948 20.879 11.160 1.00 0.00 C +ATOM 2697 CD1 LEU L 179 25.053 20.052 11.779 1.00 0.00 C +ATOM 2698 CD2 LEU L 179 23.380 20.154 9.955 1.00 0.00 C +ATOM 0 H LEU L 179 21.252 22.237 13.774 1.00 0.00 H new +ATOM 0 HA LEU L 179 23.858 21.483 13.911 1.00 0.00 H new +ATOM 0 HB2 LEU L 179 22.509 20.256 12.472 1.00 0.00 H new +ATOM 0 HB3 LEU L 179 22.102 21.559 11.717 1.00 0.00 H new +ATOM 0 HG LEU L 179 24.316 21.733 10.883 1.00 0.00 H new +ATOM 0 HD11 LEU L 179 25.753 19.905 11.124 1.00 0.00 H new +ATOM 0 HD12 LEU L 179 25.420 20.522 12.544 1.00 0.00 H new +ATOM 0 HD13 LEU L 179 24.696 19.197 12.067 1.00 0.00 H new +ATOM 0 HD21 LEU L 179 24.086 19.999 9.308 1.00 0.00 H new +ATOM 0 HD22 LEU L 179 23.007 19.304 10.235 1.00 0.00 H new +ATOM 0 HD23 LEU L 179 22.684 20.695 9.550 1.00 0.00 H new +ATOM 2710 N THR L 180 24.882 23.712 13.367 1.00 0.00 N +ATOM 2711 CA THR L 180 25.413 25.015 12.970 1.00 0.00 C +ATOM 2712 C THR L 180 26.574 24.835 11.993 1.00 0.00 C +ATOM 2713 O THR L 180 27.424 23.949 12.119 1.00 0.00 O +ATOM 2714 CB THR L 180 25.882 25.824 14.215 1.00 0.00 C +ATOM 2715 OG1 THR L 180 24.749 25.900 15.066 1.00 0.00 O +ATOM 2716 CG2 THR L 180 26.325 27.251 13.913 1.00 0.00 C +ATOM 0 H THR L 180 25.420 23.238 13.841 1.00 0.00 H new +ATOM 0 HA THR L 180 24.705 25.512 12.532 1.00 0.00 H new +ATOM 0 HB THR L 180 26.654 25.376 14.595 1.00 0.00 H new +ATOM 0 HG1 THR L 180 24.248 26.524 14.811 1.00 0.00 H new +ATOM 0 HG21 THR L 180 26.600 27.685 14.735 1.00 0.00 H new +ATOM 0 HG22 THR L 180 27.070 27.234 13.292 1.00 0.00 H new +ATOM 0 HG23 THR L 180 25.587 27.743 13.520 1.00 0.00 H new +ATOM 2724 N LEU L 181 26.524 25.711 10.983 1.00 0.00 N +ATOM 2725 CA LEU L 181 27.463 25.741 9.869 1.00 0.00 C +ATOM 2726 C LEU L 181 27.934 27.179 9.677 1.00 0.00 C +ATOM 2727 O LEU L 181 27.398 28.088 10.311 1.00 0.00 O +ATOM 2728 CB LEU L 181 26.782 25.298 8.563 1.00 0.00 C +ATOM 2729 CG LEU L 181 25.716 24.189 8.510 1.00 0.00 C +ATOM 2730 CD1 LEU L 181 25.140 24.114 7.113 1.00 0.00 C +ATOM 2731 CD2 LEU L 181 26.321 22.848 8.883 1.00 0.00 C +ATOM 0 H LEU L 181 25.921 26.322 10.931 1.00 0.00 H new +ATOM 0 HA LEU L 181 28.199 25.141 10.068 1.00 0.00 H new +ATOM 0 HB2 LEU L 181 26.374 26.091 8.182 1.00 0.00 H new +ATOM 0 HB3 LEU L 181 27.492 25.027 7.960 1.00 0.00 H new +ATOM 0 HG LEU L 181 25.014 24.399 9.146 1.00 0.00 H new +ATOM 0 HD11 LEU L 181 24.468 23.416 7.077 1.00 0.00 H new +ATOM 0 HD12 LEU L 181 24.734 24.965 6.884 1.00 0.00 H new +ATOM 0 HD13 LEU L 181 25.848 23.913 6.481 1.00 0.00 H new +ATOM 0 HD21 LEU L 181 25.636 22.162 8.844 1.00 0.00 H new +ATOM 0 HD22 LEU L 181 27.033 22.630 8.261 1.00 0.00 H new +ATOM 0 HD23 LEU L 181 26.681 22.894 9.782 1.00 0.00 H new +ATOM 2743 N THR L 182 28.949 27.456 8.838 1.00 0.00 N +ATOM 2744 CA THR L 182 29.246 28.848 8.470 1.00 0.00 C +ATOM 2745 C THR L 182 28.182 29.299 7.479 1.00 0.00 C +ATOM 2746 O THR L 182 27.551 28.453 6.843 1.00 0.00 O +ATOM 2747 CB THR L 182 30.605 29.056 7.754 1.00 0.00 C +ATOM 2748 OG1 THR L 182 30.708 28.041 6.774 1.00 0.00 O +ATOM 2749 CG2 THR L 182 31.784 29.019 8.692 1.00 0.00 C +ATOM 0 H THR L 182 29.464 26.867 8.481 1.00 0.00 H new +ATOM 0 HA THR L 182 29.269 29.346 9.302 1.00 0.00 H new +ATOM 0 HB THR L 182 30.627 29.941 7.358 1.00 0.00 H new +ATOM 0 HG1 THR L 182 31.435 28.122 6.362 1.00 0.00 H new +ATOM 0 HG21 THR L 182 32.602 29.154 8.189 1.00 0.00 H new +ATOM 0 HG22 THR L 182 31.693 29.721 9.355 1.00 0.00 H new +ATOM 0 HG23 THR L 182 31.817 28.158 9.137 1.00 0.00 H new +ATOM 2757 N LYS L 183 27.956 30.606 7.325 1.00 0.00 N +ATOM 2758 CA LYS L 183 27.011 31.116 6.340 1.00 0.00 C +ATOM 2759 C LYS L 183 27.385 30.638 4.933 1.00 0.00 C +ATOM 2760 O LYS L 183 26.522 30.219 4.166 1.00 0.00 O +ATOM 2761 CB LYS L 183 27.012 32.641 6.405 1.00 0.00 C +ATOM 2762 CG LYS L 183 26.172 33.284 5.323 1.00 0.00 C +ATOM 2763 CD LYS L 183 26.362 34.776 5.312 1.00 0.00 C +ATOM 2764 CE LYS L 183 25.742 35.261 4.014 1.00 0.00 C +ATOM 2765 NZ LYS L 183 25.587 36.699 4.029 1.00 0.00 N +ATOM 0 H LYS L 183 28.346 31.216 7.788 1.00 0.00 H new +ATOM 0 HA LYS L 183 26.123 30.781 6.539 1.00 0.00 H new +ATOM 0 HB2 LYS L 183 26.682 32.922 7.273 1.00 0.00 H new +ATOM 0 HB3 LYS L 183 27.925 32.961 6.331 1.00 0.00 H new +ATOM 0 HG2 LYS L 183 26.415 32.917 4.459 1.00 0.00 H new +ATOM 0 HG3 LYS L 183 25.236 33.074 5.467 1.00 0.00 H new +ATOM 0 HD2 LYS L 183 25.932 35.187 6.078 1.00 0.00 H new +ATOM 0 HD3 LYS L 183 27.303 35.008 5.356 1.00 0.00 H new +ATOM 0 HE2 LYS L 183 26.300 34.999 3.265 1.00 0.00 H new +ATOM 0 HE3 LYS L 183 24.878 34.839 3.885 1.00 0.00 H new +ATOM 0 HZ1 LYS L 183 25.223 36.967 3.262 1.00 0.00 H new +ATOM 0 HZ2 LYS L 183 25.059 36.934 4.706 1.00 0.00 H new +ATOM 0 HZ3 LYS L 183 26.384 37.083 4.128 1.00 0.00 H new +ATOM 2779 N ASP L 184 28.683 30.643 4.607 1.00 0.00 N +ATOM 2780 CA ASP L 184 29.152 30.188 3.313 1.00 0.00 C +ATOM 2781 C ASP L 184 29.020 28.680 3.131 1.00 0.00 C +ATOM 2782 O ASP L 184 28.547 28.264 2.079 1.00 0.00 O +ATOM 2783 CB ASP L 184 30.595 30.694 3.165 1.00 0.00 C +ATOM 2784 CG ASP L 184 30.714 32.234 3.143 1.00 0.00 C +ATOM 2785 OD1 ASP L 184 29.712 32.961 3.057 1.00 0.00 O +ATOM 2786 OD2 ASP L 184 31.840 32.725 3.206 1.00 0.00 O +ATOM 0 H ASP L 184 29.307 30.911 5.134 1.00 0.00 H new +ATOM 0 HA ASP L 184 28.598 30.550 2.604 1.00 0.00 H new +ATOM 0 HB2 ASP L 184 31.128 30.347 3.898 1.00 0.00 H new +ATOM 0 HB3 ASP L 184 30.972 30.337 2.346 1.00 0.00 H new +ATOM 2791 N GLU L 185 29.360 27.810 4.087 1.00 0.00 N +ATOM 2792 CA GLU L 185 29.101 26.372 3.962 1.00 0.00 C +ATOM 2793 C GLU L 185 27.627 25.998 3.832 1.00 0.00 C +ATOM 2794 O GLU L 185 27.265 25.037 3.158 1.00 0.00 O +ATOM 2795 CB GLU L 185 29.728 25.674 5.162 1.00 0.00 C +ATOM 2796 CG GLU L 185 29.401 24.207 5.436 1.00 0.00 C +ATOM 2797 CD GLU L 185 29.524 23.245 4.267 1.00 0.00 C +ATOM 2798 OE1 GLU L 185 30.314 23.460 3.347 1.00 0.00 O +ATOM 2799 OE2 GLU L 185 28.789 22.268 4.284 1.00 0.00 O +ATOM 0 H GLU L 185 29.745 28.036 4.822 1.00 0.00 H new +ATOM 0 HA GLU L 185 29.501 26.079 3.128 1.00 0.00 H new +ATOM 0 HB2 GLU L 185 30.691 25.744 5.068 1.00 0.00 H new +ATOM 0 HB3 GLU L 185 29.482 26.179 5.953 1.00 0.00 H new +ATOM 0 HG2 GLU L 185 29.984 23.895 6.146 1.00 0.00 H new +ATOM 0 HG3 GLU L 185 28.493 24.158 5.773 1.00 0.00 H new +ATOM 2806 N TYR L 186 26.765 26.776 4.477 1.00 0.00 N +ATOM 2807 CA TYR L 186 25.327 26.637 4.357 1.00 0.00 C +ATOM 2808 C TYR L 186 24.859 26.948 2.935 1.00 0.00 C +ATOM 2809 O TYR L 186 23.936 26.324 2.409 1.00 0.00 O +ATOM 2810 CB TYR L 186 24.655 27.590 5.349 1.00 0.00 C +ATOM 2811 CG TYR L 186 23.153 27.705 5.149 1.00 0.00 C +ATOM 2812 CD1 TYR L 186 22.353 26.612 5.464 1.00 0.00 C +ATOM 2813 CD2 TYR L 186 22.591 28.862 4.594 1.00 0.00 C +ATOM 2814 CE1 TYR L 186 20.991 26.656 5.219 1.00 0.00 C +ATOM 2815 CE2 TYR L 186 21.213 28.908 4.349 1.00 0.00 C +ATOM 2816 CZ TYR L 186 20.431 27.796 4.666 1.00 0.00 C +ATOM 2817 OH TYR L 186 19.072 27.797 4.429 1.00 0.00 O +ATOM 0 H TYR L 186 27.008 27.410 5.005 1.00 0.00 H new +ATOM 0 HA TYR L 186 25.081 25.720 4.555 1.00 0.00 H new +ATOM 0 HB2 TYR L 186 24.832 27.284 6.252 1.00 0.00 H new +ATOM 0 HB3 TYR L 186 25.055 28.470 5.264 1.00 0.00 H new +ATOM 0 HD1 TYR L 186 22.733 25.851 5.840 1.00 0.00 H new +ATOM 0 HD2 TYR L 186 23.128 29.593 4.390 1.00 0.00 H new +ATOM 0 HE1 TYR L 186 20.455 25.924 5.425 1.00 0.00 H new +ATOM 0 HE2 TYR L 186 20.824 29.668 3.980 1.00 0.00 H new +ATOM 0 HH TYR L 186 18.695 27.262 4.955 1.00 0.00 H new +ATOM 2827 N GLU L 187 25.483 27.956 2.323 1.00 0.00 N +ATOM 2828 CA GLU L 187 25.118 28.363 0.973 1.00 0.00 C +ATOM 2829 C GLU L 187 25.696 27.494 -0.127 1.00 0.00 C +ATOM 2830 O GLU L 187 25.271 27.580 -1.276 1.00 0.00 O +ATOM 2831 CB GLU L 187 25.541 29.799 0.744 1.00 0.00 C +ATOM 2832 CG GLU L 187 24.728 30.778 1.584 1.00 0.00 C +ATOM 2833 CD GLU L 187 25.068 32.249 1.378 1.00 0.00 C +ATOM 2834 OE1 GLU L 187 26.138 32.574 0.857 1.00 0.00 O +ATOM 2835 OE2 GLU L 187 24.245 33.083 1.754 1.00 0.00 O +ATOM 0 H GLU L 187 26.120 28.415 2.675 1.00 0.00 H new +ATOM 0 HA GLU L 187 24.155 28.262 0.920 1.00 0.00 H new +ATOM 0 HB2 GLU L 187 26.482 29.896 0.958 1.00 0.00 H new +ATOM 0 HB3 GLU L 187 25.439 30.019 -0.195 1.00 0.00 H new +ATOM 0 HG2 GLU L 187 23.787 30.648 1.386 1.00 0.00 H new +ATOM 0 HG3 GLU L 187 24.854 30.560 2.521 1.00 0.00 H new +ATOM 2842 N ARG L 188 26.663 26.635 0.191 1.00 0.00 N +ATOM 2843 CA ARG L 188 27.178 25.686 -0.781 1.00 0.00 C +ATOM 2844 C ARG L 188 26.213 24.523 -0.981 1.00 0.00 C +ATOM 2845 O ARG L 188 26.401 23.713 -1.890 1.00 0.00 O +ATOM 2846 CB ARG L 188 28.514 25.122 -0.327 1.00 0.00 C +ATOM 2847 CG ARG L 188 29.595 26.169 -0.314 1.00 0.00 C +ATOM 2848 CD ARG L 188 30.922 25.524 0.034 1.00 0.00 C +ATOM 2849 NE ARG L 188 31.859 26.557 0.440 1.00 0.00 N +ATOM 2850 CZ ARG L 188 32.306 26.635 1.697 1.00 0.00 C +ATOM 2851 NH1 ARG L 188 31.923 25.766 2.633 1.00 0.00 N +ATOM 2852 NH2 ARG L 188 33.120 27.627 2.038 1.00 0.00 N +ATOM 0 H ARG L 188 27.032 26.589 0.966 1.00 0.00 H new +ATOM 0 HA ARG L 188 27.286 26.166 -1.617 1.00 0.00 H new +ATOM 0 HB2 ARG L 188 28.419 24.745 0.562 1.00 0.00 H new +ATOM 0 HB3 ARG L 188 28.775 24.397 -0.916 1.00 0.00 H new +ATOM 0 HG2 ARG L 188 29.652 26.600 -1.181 1.00 0.00 H new +ATOM 0 HG3 ARG L 188 29.381 26.860 0.332 1.00 0.00 H new +ATOM 0 HD2 ARG L 188 30.804 24.879 0.749 1.00 0.00 H new +ATOM 0 HD3 ARG L 188 31.269 25.039 -0.731 1.00 0.00 H new +ATOM 0 HE ARG L 188 32.132 27.130 -0.140 1.00 0.00 H new +ATOM 0 HH11 ARG L 188 31.374 25.134 2.435 1.00 0.00 H new +ATOM 0 HH12 ARG L 188 32.225 25.837 3.435 1.00 0.00 H new +ATOM 0 HH21 ARG L 188 33.355 28.211 1.452 1.00 0.00 H new +ATOM 0 HH22 ARG L 188 33.413 27.685 2.845 1.00 0.00 H new +ATOM 2866 N HIS L 189 25.176 24.408 -0.133 1.00 0.00 N +ATOM 2867 CA HIS L 189 24.213 23.309 -0.213 1.00 0.00 C +ATOM 2868 C HIS L 189 22.757 23.723 -0.309 1.00 0.00 C +ATOM 2869 O HIS L 189 22.416 24.882 -0.072 1.00 0.00 O +ATOM 2870 CB HIS L 189 24.348 22.420 0.984 1.00 0.00 C +ATOM 2871 CG HIS L 189 25.713 21.781 1.041 1.00 0.00 C +ATOM 2872 ND1 HIS L 189 26.225 20.821 0.282 1.00 0.00 N +ATOM 2873 CD2 HIS L 189 26.650 22.141 1.965 1.00 0.00 C +ATOM 2874 CE1 HIS L 189 27.434 20.577 0.710 1.00 0.00 C +ATOM 2875 NE2 HIS L 189 27.669 21.377 1.723 1.00 0.00 N +ATOM 0 H HIS L 189 25.017 24.967 0.501 1.00 0.00 H new +ATOM 0 HA HIS L 189 24.435 22.858 -1.043 1.00 0.00 H new +ATOM 0 HB2 HIS L 189 24.196 22.936 1.791 1.00 0.00 H new +ATOM 0 HB3 HIS L 189 23.667 21.730 0.956 1.00 0.00 H new +ATOM 0 HD1 HIS L 189 25.831 20.429 -0.375 1.00 0.00 H new +ATOM 0 HD2 HIS L 189 26.574 22.792 2.625 1.00 0.00 H new +ATOM 0 HE1 HIS L 189 28.023 19.949 0.360 1.00 0.00 H new +ATOM 0 HE2 HIS L 189 28.404 21.393 2.169 1.00 0.00 H new +ATOM 2884 N ASN L 190 21.922 22.716 -0.615 1.00 0.00 N +ATOM 2885 CA ASN L 190 20.497 22.895 -0.867 1.00 0.00 C +ATOM 2886 C ASN L 190 19.544 22.203 0.094 1.00 0.00 C +ATOM 2887 O ASN L 190 18.668 22.795 0.721 1.00 0.00 O +ATOM 2888 CB ASN L 190 20.105 22.389 -2.262 1.00 0.00 C +ATOM 2889 CG ASN L 190 20.871 22.969 -3.432 1.00 0.00 C +ATOM 2890 OD1 ASN L 190 21.552 22.247 -4.159 1.00 0.00 O +ATOM 2891 ND2 ASN L 190 20.768 24.276 -3.644 1.00 0.00 N +ATOM 0 H ASN L 190 22.181 21.899 -0.681 1.00 0.00 H new +ATOM 0 HA ASN L 190 20.397 23.854 -0.757 1.00 0.00 H new +ATOM 0 HB2 ASN L 190 20.213 21.425 -2.277 1.00 0.00 H new +ATOM 0 HB3 ASN L 190 19.162 22.571 -2.397 1.00 0.00 H new +ATOM 0 HD21 ASN L 190 21.184 24.639 -4.304 1.00 0.00 H new +ATOM 0 HD22 ASN L 190 20.286 24.760 -3.122 1.00 0.00 H new +ATOM 2898 N SER L 191 19.732 20.895 0.173 1.00 0.00 N +ATOM 2899 CA SER L 191 18.857 19.989 0.892 1.00 0.00 C +ATOM 2900 C SER L 191 19.255 19.814 2.356 1.00 0.00 C +ATOM 2901 O SER L 191 20.408 19.501 2.655 1.00 0.00 O +ATOM 2902 CB SER L 191 18.908 18.695 0.094 1.00 0.00 C +ATOM 2903 OG SER L 191 17.995 17.710 0.521 1.00 0.00 O +ATOM 0 H SER L 191 20.395 20.498 -0.204 1.00 0.00 H new +ATOM 0 HA SER L 191 17.952 20.332 0.954 1.00 0.00 H new +ATOM 0 HB2 SER L 191 18.736 18.897 -0.839 1.00 0.00 H new +ATOM 0 HB3 SER L 191 19.806 18.332 0.145 1.00 0.00 H new +ATOM 0 HG SER L 191 18.075 17.026 0.040 1.00 0.00 H new +ATOM 2909 N TYR L 192 18.339 20.063 3.302 1.00 0.00 N +ATOM 2910 CA TYR L 192 18.634 19.900 4.722 1.00 0.00 C +ATOM 2911 C TYR L 192 17.562 19.050 5.361 1.00 0.00 C +ATOM 2912 O TYR L 192 16.382 19.386 5.361 1.00 0.00 O +ATOM 2913 CB TYR L 192 18.696 21.255 5.425 1.00 0.00 C +ATOM 2914 CG TYR L 192 19.937 22.040 5.029 1.00 0.00 C +ATOM 2915 CD1 TYR L 192 19.934 22.830 3.873 1.00 0.00 C +ATOM 2916 CD2 TYR L 192 21.093 21.931 5.802 1.00 0.00 C +ATOM 2917 CE1 TYR L 192 21.095 23.499 3.476 1.00 0.00 C +ATOM 2918 CE2 TYR L 192 22.255 22.601 5.411 1.00 0.00 C +ATOM 2919 CZ TYR L 192 22.250 23.376 4.253 1.00 0.00 C +ATOM 2920 OH TYR L 192 23.418 24.001 3.864 1.00 0.00 O +ATOM 0 H TYR L 192 17.538 20.328 3.135 1.00 0.00 H new +ATOM 0 HA TYR L 192 19.498 19.468 4.811 1.00 0.00 H new +ATOM 0 HB2 TYR L 192 17.904 21.770 5.206 1.00 0.00 H new +ATOM 0 HB3 TYR L 192 18.690 21.122 6.386 1.00 0.00 H new +ATOM 0 HD1 TYR L 192 19.157 22.910 3.368 1.00 0.00 H new +ATOM 0 HD2 TYR L 192 21.090 21.414 6.575 1.00 0.00 H new +ATOM 0 HE1 TYR L 192 21.099 24.019 2.705 1.00 0.00 H new +ATOM 0 HE2 TYR L 192 23.029 22.530 5.922 1.00 0.00 H new +ATOM 0 HH TYR L 192 23.233 24.707 3.448 1.00 0.00 H new +ATOM 2930 N THR L 193 18.021 17.941 5.936 1.00 0.00 N +ATOM 2931 CA THR L 193 17.153 16.901 6.468 1.00 0.00 C +ATOM 2932 C THR L 193 17.419 16.577 7.934 1.00 0.00 C +ATOM 2933 O THR L 193 18.549 16.392 8.387 1.00 0.00 O +ATOM 2934 CB THR L 193 17.333 15.630 5.605 1.00 0.00 C +ATOM 2935 OG1 THR L 193 16.966 15.991 4.281 1.00 0.00 O +ATOM 2936 CG2 THR L 193 16.492 14.457 6.060 1.00 0.00 C +ATOM 0 H THR L 193 18.859 17.772 6.028 1.00 0.00 H new +ATOM 0 HA THR L 193 16.241 17.229 6.429 1.00 0.00 H new +ATOM 0 HB THR L 193 18.253 15.333 5.678 1.00 0.00 H new +ATOM 0 HG1 THR L 193 16.140 16.143 4.250 1.00 0.00 H new +ATOM 0 HG21 THR L 193 16.653 13.698 5.478 1.00 0.00 H new +ATOM 0 HG22 THR L 193 16.730 14.222 6.971 1.00 0.00 H new +ATOM 0 HG23 THR L 193 15.553 14.698 6.024 1.00 0.00 H new +ATOM 2944 N CYS L 194 16.301 16.488 8.644 1.00 0.00 N +ATOM 2945 CA CYS L 194 16.261 16.115 10.040 1.00 0.00 C +ATOM 2946 C CYS L 194 15.457 14.823 10.110 1.00 0.00 C +ATOM 2947 O CYS L 194 14.233 14.775 9.985 1.00 0.00 O +ATOM 2948 CB CYS L 194 15.588 17.214 10.844 1.00 0.00 C +ATOM 2949 SG CYS L 194 15.277 16.738 12.563 1.00 0.00 S +ATOM 0 H CYS L 194 15.524 16.649 8.312 1.00 0.00 H new +ATOM 0 HA CYS L 194 17.150 15.989 10.408 1.00 0.00 H new +ATOM 0 HB2 CYS L 194 16.146 18.008 10.829 1.00 0.00 H new +ATOM 0 HB3 CYS L 194 14.747 17.450 10.421 1.00 0.00 H new +ATOM 2954 N GLU L 195 16.235 13.764 10.295 1.00 0.00 N +ATOM 2955 CA GLU L 195 15.757 12.392 10.353 1.00 0.00 C +ATOM 2956 C GLU L 195 15.577 11.887 11.784 1.00 0.00 C +ATOM 2957 O GLU L 195 16.400 12.166 12.656 1.00 0.00 O +ATOM 2958 CB GLU L 195 16.779 11.612 9.578 1.00 0.00 C +ATOM 2959 CG GLU L 195 16.436 10.226 9.085 1.00 0.00 C +ATOM 2960 CD GLU L 195 17.361 9.777 7.961 1.00 0.00 C +ATOM 2961 OE1 GLU L 195 17.633 10.584 7.072 1.00 0.00 O +ATOM 2962 OE2 GLU L 195 17.800 8.626 7.975 1.00 0.00 O +ATOM 0 H GLU L 195 17.087 13.828 10.394 1.00 0.00 H new +ATOM 0 HA GLU L 195 14.869 12.299 9.974 1.00 0.00 H new +ATOM 0 HB2 GLU L 195 17.026 12.143 8.805 1.00 0.00 H new +ATOM 0 HB3 GLU L 195 17.570 11.536 10.134 1.00 0.00 H new +ATOM 0 HG2 GLU L 195 16.494 9.598 9.822 1.00 0.00 H new +ATOM 0 HG3 GLU L 195 15.518 10.212 8.773 1.00 0.00 H new +ATOM 2969 N ALA L 196 14.536 11.101 12.065 1.00 0.00 N +ATOM 2970 CA ALA L 196 14.271 10.684 13.432 1.00 0.00 C +ATOM 2971 C ALA L 196 14.003 9.201 13.583 1.00 0.00 C +ATOM 2972 O ALA L 196 13.012 8.672 13.078 1.00 0.00 O +ATOM 2973 CB ALA L 196 13.068 11.427 13.983 1.00 0.00 C +ATOM 0 H ALA L 196 13.979 10.803 11.481 1.00 0.00 H new +ATOM 0 HA ALA L 196 15.081 10.892 13.923 1.00 0.00 H new +ATOM 0 HB1 ALA L 196 12.901 11.141 14.895 1.00 0.00 H new +ATOM 0 HB2 ALA L 196 13.243 12.381 13.971 1.00 0.00 H new +ATOM 0 HB3 ALA L 196 12.290 11.234 13.436 1.00 0.00 H new +ATOM 2979 N THR L 197 14.917 8.547 14.307 1.00 0.00 N +ATOM 2980 CA THR L 197 14.861 7.113 14.561 1.00 0.00 C +ATOM 2981 C THR L 197 14.304 6.865 15.963 1.00 0.00 C +ATOM 2982 O THR L 197 14.956 7.126 16.975 1.00 0.00 O +ATOM 2983 CB THR L 197 16.270 6.502 14.446 1.00 0.00 C +ATOM 2984 OG1 THR L 197 16.983 7.182 13.414 1.00 0.00 O +ATOM 2985 CG2 THR L 197 16.186 5.023 14.120 1.00 0.00 C +ATOM 0 H THR L 197 15.595 8.934 14.667 1.00 0.00 H new +ATOM 0 HA THR L 197 14.282 6.695 13.904 1.00 0.00 H new +ATOM 0 HB THR L 197 16.732 6.602 15.293 1.00 0.00 H new +ATOM 0 HG1 THR L 197 17.434 6.628 12.973 1.00 0.00 H new +ATOM 0 HG21 THR L 197 17.081 4.655 14.051 1.00 0.00 H new +ATOM 0 HG22 THR L 197 15.701 4.563 14.823 1.00 0.00 H new +ATOM 0 HG23 THR L 197 15.722 4.903 13.277 1.00 0.00 H new +ATOM 2993 N HIS L 198 13.088 6.316 16.009 1.00 0.00 N +ATOM 2994 CA HIS L 198 12.358 6.070 17.246 1.00 0.00 C +ATOM 2995 C HIS L 198 11.702 4.696 17.164 1.00 0.00 C +ATOM 2996 O HIS L 198 11.493 4.171 16.073 1.00 0.00 O +ATOM 2997 CB HIS L 198 11.319 7.177 17.413 1.00 0.00 C +ATOM 2998 CG HIS L 198 10.638 7.226 18.771 1.00 0.00 C +ATOM 2999 ND1 HIS L 198 11.173 7.323 19.981 1.00 0.00 N +ATOM 3000 CD2 HIS L 198 9.280 7.174 18.933 1.00 0.00 C +ATOM 3001 CE1 HIS L 198 10.193 7.324 20.847 1.00 0.00 C +ATOM 3002 NE2 HIS L 198 9.057 7.234 20.211 1.00 0.00 N +ATOM 0 H HIS L 198 12.659 6.072 15.305 1.00 0.00 H new +ATOM 0 HA HIS L 198 12.949 6.077 18.015 1.00 0.00 H new +ATOM 0 HB2 HIS L 198 11.749 8.031 17.252 1.00 0.00 H new +ATOM 0 HB3 HIS L 198 10.639 7.068 16.730 1.00 0.00 H new +ATOM 0 HD1 HIS L 198 12.012 7.376 20.163 1.00 0.00 H new +ATOM 0 HD2 HIS L 198 8.642 7.109 18.260 1.00 0.00 H new +ATOM 0 HE1 HIS L 198 10.290 7.380 21.770 1.00 0.00 H new +ATOM 0 HE2 HIS L 198 8.281 7.217 20.581 1.00 0.00 H new +ATOM 3011 N LYS L 199 11.333 4.105 18.302 1.00 0.00 N +ATOM 3012 CA LYS L 199 10.801 2.746 18.362 1.00 0.00 C +ATOM 3013 C LYS L 199 9.432 2.557 17.711 1.00 0.00 C +ATOM 3014 O LYS L 199 9.110 1.474 17.219 1.00 0.00 O +ATOM 3015 CB LYS L 199 10.773 2.346 19.837 1.00 0.00 C +ATOM 3016 CG LYS L 199 10.697 0.853 20.145 1.00 0.00 C +ATOM 3017 CD LYS L 199 10.909 0.704 21.642 1.00 0.00 C +ATOM 3018 CE LYS L 199 9.609 0.365 22.310 1.00 0.00 C +ATOM 3019 NZ LYS L 199 9.665 0.591 23.745 1.00 0.00 N +ATOM 0 H LYS L 199 11.386 4.489 19.070 1.00 0.00 H new +ATOM 0 HA LYS L 199 11.381 2.172 17.838 1.00 0.00 H new +ATOM 0 HB2 LYS L 199 11.569 2.702 20.262 1.00 0.00 H new +ATOM 0 HB3 LYS L 199 10.012 2.779 20.253 1.00 0.00 H new +ATOM 0 HG2 LYS L 199 9.837 0.490 19.881 1.00 0.00 H new +ATOM 0 HG3 LYS L 199 11.374 0.365 19.651 1.00 0.00 H new +ATOM 0 HD2 LYS L 199 11.563 0.009 21.817 1.00 0.00 H new +ATOM 0 HD3 LYS L 199 11.266 1.528 22.010 1.00 0.00 H new +ATOM 0 HE2 LYS L 199 8.898 0.901 21.925 1.00 0.00 H new +ATOM 0 HE3 LYS L 199 9.389 -0.564 22.137 1.00 0.00 H new +ATOM 0 HZ1 LYS L 199 8.881 0.381 24.110 1.00 0.00 H new +ATOM 0 HZ2 LYS L 199 10.303 0.083 24.101 1.00 0.00 H new +ATOM 0 HZ3 LYS L 199 9.846 1.448 23.904 1.00 0.00 H new +ATOM 3033 N THR L 200 8.642 3.638 17.669 1.00 0.00 N +ATOM 3034 CA THR L 200 7.294 3.642 17.101 1.00 0.00 C +ATOM 3035 C THR L 200 7.176 3.517 15.583 1.00 0.00 C +ATOM 3036 O THR L 200 6.073 3.299 15.077 1.00 0.00 O +ATOM 3037 CB THR L 200 6.559 4.923 17.525 1.00 0.00 C +ATOM 3038 OG1 THR L 200 7.320 6.011 17.012 1.00 0.00 O +ATOM 3039 CG2 THR L 200 6.369 5.018 19.028 1.00 0.00 C +ATOM 0 H THR L 200 8.884 4.403 17.977 1.00 0.00 H new +ATOM 0 HA THR L 200 6.898 2.831 17.457 1.00 0.00 H new +ATOM 0 HB THR L 200 5.658 4.930 17.166 1.00 0.00 H new +ATOM 0 HG1 THR L 200 6.965 6.293 16.305 1.00 0.00 H new +ATOM 0 HG21 THR L 200 5.902 5.840 19.244 1.00 0.00 H new +ATOM 0 HG22 THR L 200 5.848 4.260 19.337 1.00 0.00 H new +ATOM 0 HG23 THR L 200 7.235 5.014 19.465 1.00 0.00 H new +ATOM 3047 N SER L 201 8.273 3.706 14.838 1.00 0.00 N +ATOM 3048 CA SER L 201 8.260 3.538 13.395 1.00 0.00 C +ATOM 3049 C SER L 201 9.441 2.680 12.962 1.00 0.00 C +ATOM 3050 O SER L 201 10.514 2.710 13.574 1.00 0.00 O +ATOM 3051 CB SER L 201 8.341 4.898 12.710 1.00 0.00 C +ATOM 3052 OG SER L 201 7.986 4.804 11.332 1.00 0.00 O +ATOM 0 H SER L 201 9.037 3.934 15.161 1.00 0.00 H new +ATOM 0 HA SER L 201 7.433 3.100 13.139 1.00 0.00 H new +ATOM 0 HB2 SER L 201 7.750 5.524 13.157 1.00 0.00 H new +ATOM 0 HB3 SER L 201 9.241 5.251 12.791 1.00 0.00 H new +ATOM 0 HG SER L 201 8.628 5.067 10.858 1.00 0.00 H new +ATOM 3058 N THR L 202 9.242 1.873 11.913 1.00 0.00 N +ATOM 3059 CA THR L 202 10.325 1.059 11.363 1.00 0.00 C +ATOM 3060 C THR L 202 11.089 1.779 10.247 1.00 0.00 C +ATOM 3061 O THR L 202 12.029 1.245 9.656 1.00 0.00 O +ATOM 3062 CB THR L 202 9.770 -0.293 10.833 1.00 0.00 C +ATOM 3063 OG1 THR L 202 8.715 -0.020 9.928 1.00 0.00 O +ATOM 3064 CG2 THR L 202 9.281 -1.177 11.954 1.00 0.00 C +ATOM 0 H THR L 202 8.488 1.785 11.509 1.00 0.00 H new +ATOM 0 HA THR L 202 10.950 0.895 12.086 1.00 0.00 H new +ATOM 0 HB THR L 202 10.485 -0.772 10.386 1.00 0.00 H new +ATOM 0 HG1 THR L 202 8.406 -0.743 9.632 1.00 0.00 H new +ATOM 0 HG21 THR L 202 8.943 -2.009 11.587 1.00 0.00 H new +ATOM 0 HG22 THR L 202 10.014 -1.366 12.561 1.00 0.00 H new +ATOM 0 HG23 THR L 202 8.571 -0.725 12.436 1.00 0.00 H new +ATOM 3072 N SER L 203 10.675 3.010 9.940 1.00 0.00 N +ATOM 3073 CA SER L 203 11.342 3.850 8.961 1.00 0.00 C +ATOM 3074 C SER L 203 11.270 5.304 9.442 1.00 0.00 C +ATOM 3075 O SER L 203 10.196 5.748 9.869 1.00 0.00 O +ATOM 3076 CB SER L 203 10.659 3.686 7.596 1.00 0.00 C +ATOM 3077 OG SER L 203 9.239 3.741 7.658 1.00 0.00 O +ATOM 0 H SER L 203 9.989 3.380 10.303 1.00 0.00 H new +ATOM 0 HA SER L 203 12.272 3.593 8.864 1.00 0.00 H new +ATOM 0 HB2 SER L 203 10.976 4.381 6.999 1.00 0.00 H new +ATOM 0 HB3 SER L 203 10.925 2.837 7.210 1.00 0.00 H new +ATOM 0 HG SER L 203 8.921 3.648 6.886 1.00 0.00 H new +ATOM 3083 N PRO L 204 12.378 6.074 9.414 1.00 0.00 N +ATOM 3084 CA PRO L 204 12.497 7.399 10.021 1.00 0.00 C +ATOM 3085 C PRO L 204 11.426 8.433 9.686 1.00 0.00 C +ATOM 3086 O PRO L 204 10.890 8.456 8.575 1.00 0.00 O +ATOM 3087 CB PRO L 204 13.878 7.846 9.614 1.00 0.00 C +ATOM 3088 CG PRO L 204 14.657 6.561 9.509 1.00 0.00 C +ATOM 3089 CD PRO L 204 13.645 5.691 8.794 1.00 0.00 C +ATOM 0 HA PRO L 204 12.356 7.327 10.978 1.00 0.00 H new +ATOM 0 HB2 PRO L 204 13.863 8.323 8.769 1.00 0.00 H new +ATOM 0 HB3 PRO L 204 14.266 8.445 10.271 1.00 0.00 H new +ATOM 0 HG2 PRO L 204 15.478 6.666 9.003 1.00 0.00 H new +ATOM 0 HG3 PRO L 204 14.903 6.205 10.377 1.00 0.00 H new +ATOM 0 HD2 PRO L 204 13.641 5.857 7.838 1.00 0.00 H new +ATOM 0 HD3 PRO L 204 13.833 4.747 8.917 1.00 0.00 H new +ATOM 3097 N ILE L 205 11.068 9.260 10.677 1.00 0.00 N +ATOM 3098 CA ILE L 205 10.127 10.353 10.470 1.00 0.00 C +ATOM 3099 C ILE L 205 11.054 11.505 10.073 1.00 0.00 C +ATOM 3100 O ILE L 205 11.825 12.036 10.875 1.00 0.00 O +ATOM 3101 CB ILE L 205 9.356 10.627 11.788 1.00 0.00 C +ATOM 3102 CG1 ILE L 205 8.679 9.352 12.284 1.00 0.00 C +ATOM 3103 CG2 ILE L 205 8.287 11.683 11.540 1.00 0.00 C +ATOM 3104 CD1 ILE L 205 8.048 9.463 13.685 1.00 0.00 C +ATOM 0 H ILE L 205 11.366 9.198 11.482 1.00 0.00 H new +ATOM 0 HA ILE L 205 9.441 10.190 9.804 1.00 0.00 H new +ATOM 0 HB ILE L 205 9.987 10.937 12.457 1.00 0.00 H new +ATOM 0 HG12 ILE L 205 7.989 9.099 11.651 1.00 0.00 H new +ATOM 0 HG13 ILE L 205 9.333 8.635 12.293 1.00 0.00 H new +ATOM 0 HG21 ILE L 205 7.804 11.855 12.364 1.00 0.00 H new +ATOM 0 HG22 ILE L 205 8.706 12.503 11.234 1.00 0.00 H new +ATOM 0 HG23 ILE L 205 7.669 11.365 10.864 1.00 0.00 H new +ATOM 0 HD11 ILE L 205 7.641 8.616 13.925 1.00 0.00 H new +ATOM 0 HD12 ILE L 205 8.735 9.686 14.333 1.00 0.00 H new +ATOM 0 HD13 ILE L 205 7.370 10.157 13.681 1.00 0.00 H new +ATOM 3116 N VAL L 206 11.005 11.843 8.779 1.00 0.00 N +ATOM 3117 CA VAL L 206 11.932 12.789 8.167 1.00 0.00 C +ATOM 3118 C VAL L 206 11.331 14.153 7.821 1.00 0.00 C +ATOM 3119 O VAL L 206 10.209 14.228 7.317 1.00 0.00 O +ATOM 3120 CB VAL L 206 12.493 12.070 6.915 1.00 0.00 C +ATOM 3121 CG1 VAL L 206 13.419 12.971 6.131 1.00 0.00 C +ATOM 3122 CG2 VAL L 206 13.289 10.859 7.350 1.00 0.00 C +ATOM 0 H VAL L 206 10.425 11.523 8.231 1.00 0.00 H new +ATOM 0 HA VAL L 206 12.624 13.019 8.806 1.00 0.00 H new +ATOM 0 HB VAL L 206 11.741 11.818 6.356 1.00 0.00 H new +ATOM 0 HG11 VAL L 206 13.754 12.495 5.355 1.00 0.00 H new +ATOM 0 HG12 VAL L 206 12.935 13.760 5.842 1.00 0.00 H new +ATOM 0 HG13 VAL L 206 14.164 13.237 6.693 1.00 0.00 H new +ATOM 0 HG21 VAL L 206 13.642 10.406 6.568 1.00 0.00 H new +ATOM 0 HG22 VAL L 206 14.022 11.141 7.919 1.00 0.00 H new +ATOM 0 HG23 VAL L 206 12.713 10.253 7.842 1.00 0.00 H new +ATOM 3132 N LYS L 207 12.057 15.253 8.074 1.00 0.00 N +ATOM 3133 CA LYS L 207 11.599 16.588 7.698 1.00 0.00 C +ATOM 3134 C LYS L 207 12.728 17.354 7.041 1.00 0.00 C +ATOM 3135 O LYS L 207 13.832 17.432 7.568 1.00 0.00 O +ATOM 3136 CB LYS L 207 11.119 17.415 8.899 1.00 0.00 C +ATOM 3137 CG LYS L 207 9.776 16.977 9.463 1.00 0.00 C +ATOM 3138 CD LYS L 207 8.629 17.083 8.478 1.00 0.00 C +ATOM 3139 CE LYS L 207 7.432 16.407 9.115 1.00 0.00 C +ATOM 3140 NZ LYS L 207 6.265 16.486 8.260 1.00 0.00 N +ATOM 0 H LYS L 207 12.822 15.240 8.466 1.00 0.00 H new +ATOM 0 HA LYS L 207 10.853 16.457 7.092 1.00 0.00 H new +ATOM 0 HB2 LYS L 207 11.786 17.363 9.602 1.00 0.00 H new +ATOM 0 HB3 LYS L 207 11.059 18.346 8.634 1.00 0.00 H new +ATOM 0 HG2 LYS L 207 9.847 16.058 9.765 1.00 0.00 H new +ATOM 0 HG3 LYS L 207 9.572 17.517 10.243 1.00 0.00 H new +ATOM 0 HD2 LYS L 207 8.433 18.012 8.279 1.00 0.00 H new +ATOM 0 HD3 LYS L 207 8.858 16.655 7.638 1.00 0.00 H new +ATOM 0 HE2 LYS L 207 7.641 15.477 9.295 1.00 0.00 H new +ATOM 0 HE3 LYS L 207 7.239 16.825 9.969 1.00 0.00 H new +ATOM 0 HZ1 LYS L 207 5.578 16.082 8.657 1.00 0.00 H new +ATOM 0 HZ2 LYS L 207 6.062 17.340 8.113 1.00 0.00 H new +ATOM 0 HZ3 LYS L 207 6.437 16.084 7.485 1.00 0.00 H new +ATOM 3154 N SER L 208 12.402 17.969 5.898 1.00 0.00 N +ATOM 3155 CA SER L 208 13.373 18.650 5.051 1.00 0.00 C +ATOM 3156 C SER L 208 12.967 20.040 4.602 1.00 0.00 C +ATOM 3157 O SER L 208 11.827 20.472 4.780 1.00 0.00 O +ATOM 3158 CB SER L 208 13.636 17.863 3.768 1.00 0.00 C +ATOM 3159 OG SER L 208 14.066 16.528 3.963 1.00 0.00 O +ATOM 0 H SER L 208 11.598 17.999 5.594 1.00 0.00 H new +ATOM 0 HA SER L 208 14.155 18.717 5.621 1.00 0.00 H new +ATOM 0 HB2 SER L 208 12.823 17.853 3.238 1.00 0.00 H new +ATOM 0 HB3 SER L 208 14.307 18.332 3.248 1.00 0.00 H new +ATOM 0 HG SER L 208 14.188 16.161 3.217 1.00 0.00 H new +ATOM 3165 N PHE L 209 13.953 20.753 4.049 1.00 0.00 N +ATOM 3166 CA PHE L 209 13.691 21.960 3.276 1.00 0.00 C +ATOM 3167 C PHE L 209 14.775 22.092 2.211 1.00 0.00 C +ATOM 3168 O PHE L 209 15.901 21.615 2.384 1.00 0.00 O +ATOM 3169 CB PHE L 209 13.662 23.241 4.156 1.00 0.00 C +ATOM 3170 CG PHE L 209 14.941 23.774 4.796 1.00 0.00 C +ATOM 3171 CD1 PHE L 209 15.779 24.647 4.083 1.00 0.00 C +ATOM 3172 CD2 PHE L 209 15.256 23.407 6.108 1.00 0.00 C +ATOM 3173 CE1 PHE L 209 16.932 25.151 4.686 1.00 0.00 C +ATOM 3174 CE2 PHE L 209 16.411 23.916 6.703 1.00 0.00 C +ATOM 3175 CZ PHE L 209 17.249 24.786 5.996 1.00 0.00 C +ATOM 0 H PHE L 209 14.786 20.548 4.114 1.00 0.00 H new +ATOM 0 HA PHE L 209 12.812 21.877 2.874 1.00 0.00 H new +ATOM 0 HB2 PHE L 209 13.297 23.955 3.610 1.00 0.00 H new +ATOM 0 HB3 PHE L 209 13.029 23.081 4.873 1.00 0.00 H new +ATOM 0 HD1 PHE L 209 15.566 24.889 3.211 1.00 0.00 H new +ATOM 0 HD2 PHE L 209 14.701 22.829 6.580 1.00 0.00 H new +ATOM 0 HE1 PHE L 209 17.489 25.729 4.216 1.00 0.00 H new +ATOM 0 HE2 PHE L 209 16.625 23.675 7.575 1.00 0.00 H new +ATOM 0 HZ PHE L 209 18.017 25.121 6.399 1.00 0.00 H new +ATOM 3185 N ASN L 210 14.428 22.704 1.077 1.00 0.00 N +ATOM 3186 CA ASN L 210 15.392 22.894 0.012 1.00 0.00 C +ATOM 3187 C ASN L 210 15.594 24.397 -0.124 1.00 0.00 C +ATOM 3188 O ASN L 210 14.635 25.171 -0.202 1.00 0.00 O +ATOM 3189 CB ASN L 210 14.851 22.281 -1.288 1.00 0.00 C +ATOM 3190 CG ASN L 210 15.922 21.937 -2.322 1.00 0.00 C +ATOM 3191 OD1 ASN L 210 16.866 22.686 -2.569 1.00 0.00 O +ATOM 3192 ND2 ASN L 210 15.811 20.782 -2.974 1.00 0.00 N +ATOM 0 H ASN L 210 13.642 23.012 0.912 1.00 0.00 H new +ATOM 0 HA ASN L 210 16.237 22.458 0.204 1.00 0.00 H new +ATOM 0 HB2 ASN L 210 14.357 21.475 -1.071 1.00 0.00 H new +ATOM 0 HB3 ASN L 210 14.221 22.901 -1.687 1.00 0.00 H new +ATOM 0 HD21 ASN L 210 16.397 20.563 -3.564 1.00 0.00 H new +ATOM 0 HD22 ASN L 210 15.153 20.255 -2.805 1.00 0.00 H new +ATOM 3199 N ARG L 211 16.873 24.799 -0.153 1.00 0.00 N +ATOM 3200 CA ARG L 211 17.265 26.201 -0.205 1.00 0.00 C +ATOM 3201 C ARG L 211 16.930 26.854 -1.518 1.00 0.00 C +ATOM 3202 O ARG L 211 16.269 27.894 -1.557 1.00 0.00 O +ATOM 3203 CB ARG L 211 18.745 26.396 -0.028 1.00 0.00 C +ATOM 3204 CG ARG L 211 19.216 26.404 1.385 1.00 0.00 C +ATOM 3205 CD ARG L 211 20.625 26.934 1.334 1.00 0.00 C +ATOM 3206 NE ARG L 211 20.716 28.350 1.010 1.00 0.00 N +ATOM 3207 CZ ARG L 211 21.447 28.773 -0.021 1.00 0.00 C +ATOM 3208 NH1 ARG L 211 22.105 27.900 -0.799 1.00 0.00 N +ATOM 3209 NH2 ARG L 211 21.571 30.089 -0.222 1.00 0.00 N +ATOM 0 H ARG L 211 17.538 24.254 -0.143 1.00 0.00 H new +ATOM 0 HA ARG L 211 16.767 26.604 0.523 1.00 0.00 H new +ATOM 0 HB2 ARG L 211 19.210 25.691 -0.505 1.00 0.00 H new +ATOM 0 HB3 ARG L 211 18.999 27.235 -0.444 1.00 0.00 H new +ATOM 0 HG2 ARG L 211 18.651 26.965 1.939 1.00 0.00 H new +ATOM 0 HG3 ARG L 211 19.191 25.513 1.767 1.00 0.00 H new +ATOM 0 HD2 ARG L 211 21.049 26.781 2.193 1.00 0.00 H new +ATOM 0 HD3 ARG L 211 21.127 26.429 0.675 1.00 0.00 H new +ATOM 0 HE ARG L 211 20.292 28.923 1.491 1.00 0.00 H new +ATOM 0 HH11 ARG L 211 22.058 27.057 -0.635 1.00 0.00 H new +ATOM 0 HH12 ARG L 211 22.574 28.183 -1.462 1.00 0.00 H new +ATOM 0 HH21 ARG L 211 21.183 30.643 0.309 1.00 0.00 H new +ATOM 0 HH22 ARG L 211 22.039 30.381 -0.882 1.00 0.00 H new +ATOM 3223 N ASN L 212 17.437 26.229 -2.587 1.00 0.00 N +ATOM 3224 CA ASN L 212 17.147 26.680 -3.930 1.00 0.00 C +ATOM 3225 C ASN L 212 15.815 26.093 -4.407 1.00 0.00 C +ATOM 3226 O ASN L 212 15.710 25.245 -5.293 1.00 0.00 O +ATOM 3227 CB ASN L 212 18.292 26.254 -4.843 1.00 0.00 C +ATOM 0 H ASN L 212 17.951 25.541 -2.544 1.00 0.00 H new +ATOM 0 HA ASN L 212 17.066 27.646 -3.949 1.00 0.00 H new +ATOM 3230 N GLU L 213 14.798 26.558 -3.671 1.00 0.00 N +ATOM 3231 CA GLU L 213 13.381 26.324 -3.884 1.00 0.00 C +ATOM 3232 C GLU L 213 12.704 27.495 -3.138 1.00 0.00 C +ATOM 3233 O GLU L 213 12.098 27.320 -2.079 1.00 0.00 O +ATOM 3234 CB GLU L 213 12.981 24.965 -3.283 1.00 0.00 C +ATOM 3235 OXT GLU L 213 12.832 28.627 -3.614 1.00 0.00 O +ATOM 0 H GLU L 213 14.939 27.056 -2.984 1.00 0.00 H new +ATOM 0 HA GLU L 213 13.126 26.291 -4.819 1.00 0.00 H new +ATOM 3238 N VAL H 2 4.425 35.643 52.880 1.00 0.00 N +ATOM 3239 CA VAL H 2 5.725 35.048 53.121 1.00 0.00 C +ATOM 3240 C VAL H 2 6.489 35.043 51.805 1.00 0.00 C +ATOM 3241 O VAL H 2 6.098 34.474 50.784 1.00 0.00 O +ATOM 3242 CB VAL H 2 5.566 33.617 53.662 1.00 0.00 C +ATOM 3243 CG1 VAL H 2 6.944 33.085 54.045 1.00 0.00 C +ATOM 3244 CG2 VAL H 2 4.685 33.589 54.900 1.00 0.00 C +ATOM 0 HA VAL H 2 6.212 35.560 53.786 1.00 0.00 H new +ATOM 0 HB VAL H 2 5.154 33.073 52.973 1.00 0.00 H new +ATOM 0 HG11 VAL H 2 6.858 32.182 54.388 1.00 0.00 H new +ATOM 0 HG12 VAL H 2 7.518 33.080 53.263 1.00 0.00 H new +ATOM 0 HG13 VAL H 2 7.333 33.654 54.727 1.00 0.00 H new +ATOM 0 HG21 VAL H 2 4.603 32.676 55.218 1.00 0.00 H new +ATOM 0 HG22 VAL H 2 5.083 34.138 55.593 1.00 0.00 H new +ATOM 0 HG23 VAL H 2 3.806 33.935 54.680 1.00 0.00 H new +ATOM 3253 N GLN H 3 7.660 35.655 51.912 1.00 0.00 N +ATOM 3254 CA GLN H 3 8.479 35.955 50.765 1.00 0.00 C +ATOM 3255 C GLN H 3 9.919 35.694 51.132 1.00 0.00 C +ATOM 3256 O GLN H 3 10.372 35.988 52.239 1.00 0.00 O +ATOM 3257 CB GLN H 3 8.307 37.421 50.389 1.00 0.00 C +ATOM 3258 CG GLN H 3 8.762 37.779 48.988 1.00 0.00 C +ATOM 3259 CD GLN H 3 7.699 37.524 47.932 1.00 0.00 C +ATOM 3260 OE1 GLN H 3 6.985 36.519 47.926 1.00 0.00 O +ATOM 3261 NE2 GLN H 3 7.577 38.470 47.007 1.00 0.00 N +ATOM 0 H GLN H 3 7.999 35.907 52.661 1.00 0.00 H new +ATOM 0 HA GLN H 3 8.219 35.402 50.011 1.00 0.00 H new +ATOM 0 HB2 GLN H 3 7.371 37.657 50.481 1.00 0.00 H new +ATOM 0 HB3 GLN H 3 8.800 37.964 51.024 1.00 0.00 H new +ATOM 0 HG2 GLN H 3 9.015 38.715 48.965 1.00 0.00 H new +ATOM 0 HG3 GLN H 3 9.556 37.266 48.771 1.00 0.00 H new +ATOM 0 HE21 GLN H 3 8.086 39.163 47.031 1.00 0.00 H new +ATOM 0 HE22 GLN H 3 6.989 38.389 46.385 1.00 0.00 H new +ATOM 3270 N LEU H 4 10.625 35.125 50.160 1.00 0.00 N +ATOM 3271 CA LEU H 4 12.038 34.860 50.311 1.00 0.00 C +ATOM 3272 C LEU H 4 12.696 35.179 48.978 1.00 0.00 C +ATOM 3273 O LEU H 4 12.955 34.346 48.105 1.00 0.00 O +ATOM 3274 CB LEU H 4 12.183 33.406 50.727 1.00 0.00 C +ATOM 3275 CG LEU H 4 13.116 33.101 51.893 1.00 0.00 C +ATOM 3276 CD1 LEU H 4 12.863 34.010 53.068 1.00 0.00 C +ATOM 3277 CD2 LEU H 4 12.867 31.678 52.339 1.00 0.00 C +ATOM 0 H LEU H 4 10.296 34.886 49.402 1.00 0.00 H new +ATOM 0 HA LEU H 4 12.469 35.402 50.990 1.00 0.00 H new +ATOM 0 HB2 LEU H 4 11.302 33.069 50.952 1.00 0.00 H new +ATOM 0 HB3 LEU H 4 12.491 32.903 49.957 1.00 0.00 H new +ATOM 0 HG LEU H 4 14.029 33.234 51.594 1.00 0.00 H new +ATOM 0 HD11 LEU H 4 13.474 33.786 53.788 1.00 0.00 H new +ATOM 0 HD12 LEU H 4 13.003 34.932 52.800 1.00 0.00 H new +ATOM 0 HD13 LEU H 4 11.949 33.898 53.373 1.00 0.00 H new +ATOM 0 HD21 LEU H 4 13.453 31.464 53.082 1.00 0.00 H new +ATOM 0 HD22 LEU H 4 11.943 31.583 52.619 1.00 0.00 H new +ATOM 0 HD23 LEU H 4 13.045 31.072 51.603 1.00 0.00 H new +ATOM 3289 N GLN H 5 12.867 36.494 48.843 1.00 0.00 N +ATOM 3290 CA GLN H 5 13.482 37.051 47.672 1.00 0.00 C +ATOM 3291 C GLN H 5 14.996 36.982 47.753 1.00 0.00 C +ATOM 3292 O GLN H 5 15.683 37.683 48.498 1.00 0.00 O +ATOM 3293 CB GLN H 5 12.995 38.492 47.508 1.00 0.00 C +ATOM 3294 CG GLN H 5 12.863 38.894 46.043 1.00 0.00 C +ATOM 3295 CD GLN H 5 12.038 37.909 45.202 1.00 0.00 C +ATOM 3296 OE1 GLN H 5 10.981 37.410 45.607 1.00 0.00 O +ATOM 3297 NE2 GLN H 5 12.520 37.585 44.002 1.00 0.00 N +ATOM 0 H GLN H 5 12.627 37.074 49.431 1.00 0.00 H new +ATOM 0 HA GLN H 5 13.226 36.532 46.894 1.00 0.00 H new +ATOM 0 HB2 GLN H 5 12.136 38.593 47.948 1.00 0.00 H new +ATOM 0 HB3 GLN H 5 13.614 39.093 47.952 1.00 0.00 H new +ATOM 0 HG2 GLN H 5 12.453 39.772 45.993 1.00 0.00 H new +ATOM 0 HG3 GLN H 5 13.749 38.973 45.657 1.00 0.00 H new +ATOM 0 HE21 GLN H 5 13.255 37.935 43.725 1.00 0.00 H new +ATOM 0 HE22 GLN H 5 12.096 37.026 43.505 1.00 0.00 H new +ATOM 3306 N GLU H 6 15.470 36.002 46.988 1.00 0.00 N +ATOM 3307 CA GLU H 6 16.885 35.781 46.815 1.00 0.00 C +ATOM 3308 C GLU H 6 17.475 36.703 45.786 1.00 0.00 C +ATOM 3309 O GLU H 6 16.852 37.010 44.770 1.00 0.00 O +ATOM 3310 CB GLU H 6 17.165 34.391 46.361 1.00 0.00 C +ATOM 3311 CG GLU H 6 17.297 33.487 47.529 1.00 0.00 C +ATOM 3312 CD GLU H 6 17.813 32.149 47.078 1.00 0.00 C +ATOM 3313 OE1 GLU H 6 19.007 32.056 46.812 1.00 0.00 O +ATOM 3314 OE2 GLU H 6 17.019 31.215 46.994 1.00 0.00 O +ATOM 0 H GLU H 6 14.972 35.449 46.557 1.00 0.00 H new +ATOM 0 HA GLU H 6 17.284 35.947 47.683 1.00 0.00 H new +ATOM 0 HB2 GLU H 6 16.449 34.082 45.784 1.00 0.00 H new +ATOM 0 HB3 GLU H 6 17.981 34.373 45.836 1.00 0.00 H new +ATOM 0 HG2 GLU H 6 17.902 33.873 48.182 1.00 0.00 H new +ATOM 0 HG3 GLU H 6 16.438 33.381 47.966 1.00 0.00 H new +ATOM 3321 N SER H 7 18.727 37.079 46.058 1.00 0.00 N +ATOM 3322 CA SER H 7 19.476 37.971 45.184 1.00 0.00 C +ATOM 3323 C SER H 7 19.693 37.426 43.768 1.00 0.00 C +ATOM 3324 O SER H 7 19.528 36.241 43.480 1.00 0.00 O +ATOM 3325 CB SER H 7 20.840 38.283 45.818 1.00 0.00 C +ATOM 3326 OG SER H 7 21.698 37.152 45.822 1.00 0.00 O +ATOM 0 H SER H 7 19.161 36.822 46.754 1.00 0.00 H new +ATOM 0 HA SER H 7 18.937 38.772 45.091 1.00 0.00 H new +ATOM 0 HB2 SER H 7 21.264 39.007 45.331 1.00 0.00 H new +ATOM 0 HB3 SER H 7 20.709 38.592 46.728 1.00 0.00 H new +ATOM 0 HG SER H 7 22.497 37.406 45.771 1.00 0.00 H new +ATOM 3332 N ASP H 8 20.076 38.366 42.906 1.00 0.00 N +ATOM 3333 CA ASP H 8 20.358 38.152 41.495 1.00 0.00 C +ATOM 3334 C ASP H 8 21.488 37.195 41.121 1.00 0.00 C +ATOM 3335 O ASP H 8 22.434 36.984 41.888 1.00 0.00 O +ATOM 3336 CB ASP H 8 20.648 39.510 40.862 1.00 0.00 C +ATOM 3337 CG ASP H 8 19.633 39.978 39.833 1.00 0.00 C +ATOM 3338 OD1 ASP H 8 19.334 39.221 38.906 1.00 0.00 O +ATOM 3339 OD2 ASP H 8 19.162 41.111 39.954 1.00 0.00 O +ATOM 0 H ASP H 8 20.183 39.186 43.144 1.00 0.00 H new +ATOM 0 HA ASP H 8 19.563 37.709 41.160 1.00 0.00 H new +ATOM 0 HB2 ASP H 8 20.701 40.174 41.567 1.00 0.00 H new +ATOM 0 HB3 ASP H 8 21.521 39.474 40.440 1.00 0.00 H new +ATOM 3344 N ALA H 9 21.372 36.650 39.896 1.00 0.00 N +ATOM 3345 CA ALA H 9 22.371 35.760 39.310 1.00 0.00 C +ATOM 3346 C ALA H 9 23.740 36.426 39.187 1.00 0.00 C +ATOM 3347 O ALA H 9 23.857 37.606 38.850 1.00 0.00 O +ATOM 3348 CB ALA H 9 21.926 35.323 37.925 1.00 0.00 C +ATOM 0 H ALA H 9 20.698 36.794 39.382 1.00 0.00 H new +ATOM 0 HA ALA H 9 22.452 34.998 39.905 1.00 0.00 H new +ATOM 0 HB1 ALA H 9 22.593 34.733 37.542 1.00 0.00 H new +ATOM 0 HB2 ALA H 9 21.079 34.854 37.990 1.00 0.00 H new +ATOM 0 HB3 ALA H 9 21.821 36.103 37.358 1.00 0.00 H new +ATOM 3354 N GLU H 10 24.788 35.633 39.425 1.00 0.00 N +ATOM 3355 CA GLU H 10 26.136 36.156 39.589 1.00 0.00 C +ATOM 3356 C GLU H 10 27.250 35.488 38.785 1.00 0.00 C +ATOM 3357 O GLU H 10 27.268 34.268 38.640 1.00 0.00 O +ATOM 3358 CB GLU H 10 26.438 36.055 41.068 1.00 0.00 C +ATOM 3359 CG GLU H 10 27.626 36.830 41.578 1.00 0.00 C +ATOM 3360 CD GLU H 10 27.392 38.311 41.813 1.00 0.00 C +ATOM 3361 OE1 GLU H 10 26.246 38.732 41.969 1.00 0.00 O +ATOM 3362 OE2 GLU H 10 28.381 39.042 41.857 1.00 0.00 O +ATOM 0 H GLU H 10 24.732 34.778 39.495 1.00 0.00 H new +ATOM 0 HA GLU H 10 26.133 37.059 39.235 1.00 0.00 H new +ATOM 0 HB2 GLU H 10 25.654 36.349 41.557 1.00 0.00 H new +ATOM 0 HB3 GLU H 10 26.573 35.119 41.285 1.00 0.00 H new +ATOM 0 HG2 GLU H 10 27.920 36.429 42.411 1.00 0.00 H new +ATOM 0 HG3 GLU H 10 28.353 36.731 40.944 1.00 0.00 H new +ATOM 3369 N LEU H 11 28.197 36.280 38.263 1.00 0.00 N +ATOM 3370 CA LEU H 11 29.398 35.744 37.626 1.00 0.00 C +ATOM 3371 C LEU H 11 30.606 36.334 38.343 1.00 0.00 C +ATOM 3372 O LEU H 11 30.709 37.549 38.544 1.00 0.00 O +ATOM 3373 CB LEU H 11 29.449 36.113 36.143 1.00 0.00 C +ATOM 3374 CG LEU H 11 30.679 35.702 35.300 1.00 0.00 C +ATOM 3375 CD1 LEU H 11 30.881 34.206 35.293 1.00 0.00 C +ATOM 3376 CD2 LEU H 11 30.463 36.135 33.870 1.00 0.00 C +ATOM 0 H LEU H 11 28.157 37.139 38.271 1.00 0.00 H new +ATOM 0 HA LEU H 11 29.394 34.776 37.688 1.00 0.00 H new +ATOM 0 HB2 LEU H 11 28.665 35.729 35.720 1.00 0.00 H new +ATOM 0 HB3 LEU H 11 29.362 37.077 36.080 1.00 0.00 H new +ATOM 0 HG LEU H 11 31.457 36.126 35.694 1.00 0.00 H new +ATOM 0 HD11 LEU H 11 31.659 33.987 34.756 1.00 0.00 H new +ATOM 0 HD12 LEU H 11 31.017 33.893 36.201 1.00 0.00 H new +ATOM 0 HD13 LEU H 11 30.097 33.775 34.917 1.00 0.00 H new +ATOM 0 HD21 LEU H 11 31.231 35.880 33.335 1.00 0.00 H new +ATOM 0 HD22 LEU H 11 29.668 35.705 33.518 1.00 0.00 H new +ATOM 0 HD23 LEU H 11 30.351 37.098 33.837 1.00 0.00 H new +ATOM 3388 N VAL H 12 31.536 35.469 38.755 1.00 0.00 N +ATOM 3389 CA VAL H 12 32.710 35.885 39.514 1.00 0.00 C +ATOM 3390 C VAL H 12 33.911 35.045 39.088 1.00 0.00 C +ATOM 3391 O VAL H 12 33.778 33.852 38.820 1.00 0.00 O +ATOM 3392 CB VAL H 12 32.416 35.708 41.050 1.00 0.00 C +ATOM 3393 CG1 VAL H 12 33.653 35.938 41.897 1.00 0.00 C +ATOM 3394 CG2 VAL H 12 31.456 36.777 41.532 1.00 0.00 C +ATOM 0 H VAL H 12 31.501 34.624 38.600 1.00 0.00 H new +ATOM 0 HA VAL H 12 32.912 36.818 39.340 1.00 0.00 H new +ATOM 0 HB VAL H 12 32.073 34.806 41.143 1.00 0.00 H new +ATOM 0 HG11 VAL H 12 33.431 35.820 42.834 1.00 0.00 H new +ATOM 0 HG12 VAL H 12 34.340 35.301 41.646 1.00 0.00 H new +ATOM 0 HG13 VAL H 12 33.980 36.840 41.754 1.00 0.00 H new +ATOM 0 HG21 VAL H 12 31.285 36.655 42.479 1.00 0.00 H new +ATOM 0 HG22 VAL H 12 31.846 37.653 41.385 1.00 0.00 H new +ATOM 0 HG23 VAL H 12 30.622 36.708 41.041 1.00 0.00 H new +ATOM 3404 N LYS H 13 35.096 35.666 39.028 1.00 0.00 N +ATOM 3405 CA LYS H 13 36.374 35.000 38.722 1.00 0.00 C +ATOM 3406 C LYS H 13 36.742 33.906 39.743 1.00 0.00 C +ATOM 3407 O LYS H 13 36.295 34.007 40.888 1.00 0.00 O +ATOM 3408 CB LYS H 13 37.501 36.031 38.712 1.00 0.00 C +ATOM 3409 CG LYS H 13 37.329 37.249 37.823 1.00 0.00 C +ATOM 3410 CD LYS H 13 37.631 36.907 36.377 1.00 0.00 C +ATOM 3411 CE LYS H 13 37.410 38.144 35.519 1.00 0.00 C +ATOM 3412 NZ LYS H 13 37.790 37.889 34.141 1.00 0.00 N +ATOM 0 H LYS H 13 35.182 36.510 39.168 1.00 0.00 H new +ATOM 0 HA LYS H 13 36.264 34.581 37.854 1.00 0.00 H new +ATOM 0 HB2 LYS H 13 37.631 36.341 39.622 1.00 0.00 H new +ATOM 0 HB3 LYS H 13 38.317 35.579 38.446 1.00 0.00 H new +ATOM 0 HG2 LYS H 13 36.422 37.584 37.898 1.00 0.00 H new +ATOM 0 HG3 LYS H 13 37.919 37.959 38.122 1.00 0.00 H new +ATOM 0 HD2 LYS H 13 38.546 36.598 36.290 1.00 0.00 H new +ATOM 0 HD3 LYS H 13 37.058 36.184 36.077 1.00 0.00 H new +ATOM 0 HE2 LYS H 13 36.477 38.408 35.558 1.00 0.00 H new +ATOM 0 HE3 LYS H 13 37.929 38.884 35.871 1.00 0.00 H new +ATOM 0 HZ1 LYS H 13 37.509 38.559 33.627 1.00 0.00 H new +ATOM 0 HZ2 LYS H 13 38.676 37.823 34.084 1.00 0.00 H new +ATOM 0 HZ3 LYS H 13 37.418 37.128 33.866 1.00 0.00 H new +ATOM 3426 N PRO H 14 37.532 32.868 39.448 1.00 0.00 N +ATOM 3427 CA PRO H 14 38.204 32.003 40.426 1.00 0.00 C +ATOM 3428 C PRO H 14 39.048 32.700 41.500 1.00 0.00 C +ATOM 3429 O PRO H 14 39.791 33.637 41.187 1.00 0.00 O +ATOM 3430 CB PRO H 14 39.020 31.061 39.589 1.00 0.00 C +ATOM 3431 CG PRO H 14 38.169 30.935 38.358 1.00 0.00 C +ATOM 3432 CD PRO H 14 37.776 32.377 38.100 1.00 0.00 C +ATOM 0 HA PRO H 14 37.535 31.566 40.976 1.00 0.00 H new +ATOM 0 HB2 PRO H 14 39.899 31.419 39.389 1.00 0.00 H new +ATOM 0 HB3 PRO H 14 39.155 30.207 40.028 1.00 0.00 H new +ATOM 0 HG2 PRO H 14 38.661 30.554 37.614 1.00 0.00 H new +ATOM 0 HG3 PRO H 14 37.396 30.369 38.507 1.00 0.00 H new +ATOM 0 HD2 PRO H 14 38.482 32.872 37.655 1.00 0.00 H new +ATOM 0 HD3 PRO H 14 36.987 32.444 37.540 1.00 0.00 H new +ATOM 3440 N GLY H 15 38.960 32.284 42.770 1.00 0.00 N +ATOM 3441 CA GLY H 15 39.735 32.890 43.836 1.00 0.00 C +ATOM 3442 C GLY H 15 38.987 34.014 44.528 1.00 0.00 C +ATOM 3443 O GLY H 15 39.288 34.310 45.683 1.00 0.00 O +ATOM 0 H GLY H 15 38.448 31.643 43.028 1.00 0.00 H new +ATOM 0 HA2 GLY H 15 39.969 32.211 44.488 1.00 0.00 H new +ATOM 0 HA3 GLY H 15 40.566 33.234 43.473 1.00 0.00 H new +ATOM 3447 N ALA H 16 38.018 34.666 43.871 1.00 0.00 N +ATOM 3448 CA ALA H 16 37.278 35.740 44.515 1.00 0.00 C +ATOM 3449 C ALA H 16 36.124 35.260 45.395 1.00 0.00 C +ATOM 3450 O ALA H 16 35.937 34.061 45.609 1.00 0.00 O +ATOM 3451 CB ALA H 16 36.744 36.672 43.446 1.00 0.00 C +ATOM 0 H ALA H 16 37.782 34.499 43.061 1.00 0.00 H new +ATOM 0 HA ALA H 16 37.898 36.193 45.108 1.00 0.00 H new +ATOM 0 HB1 ALA H 16 36.248 37.393 43.864 1.00 0.00 H new +ATOM 0 HB2 ALA H 16 37.484 37.040 42.939 1.00 0.00 H new +ATOM 0 HB3 ALA H 16 36.158 36.180 42.850 1.00 0.00 H new +ATOM 3457 N SER H 17 35.363 36.208 45.948 1.00 0.00 N +ATOM 3458 CA SER H 17 34.247 35.927 46.842 1.00 0.00 C +ATOM 3459 C SER H 17 32.943 36.540 46.362 1.00 0.00 C +ATOM 3460 O SER H 17 32.949 37.469 45.553 1.00 0.00 O +ATOM 3461 CB SER H 17 34.539 36.472 48.232 1.00 0.00 C +ATOM 3462 OG SER H 17 35.675 35.833 48.789 1.00 0.00 O +ATOM 0 H SER H 17 35.487 37.047 45.808 1.00 0.00 H new +ATOM 0 HA SER H 17 34.147 34.962 46.858 1.00 0.00 H new +ATOM 0 HB2 SER H 17 34.691 37.429 48.185 1.00 0.00 H new +ATOM 0 HB3 SER H 17 33.770 36.335 48.807 1.00 0.00 H new +ATOM 0 HG SER H 17 35.825 36.144 49.555 1.00 0.00 H new +ATOM 3468 N VAL H 18 31.815 36.038 46.882 1.00 0.00 N +ATOM 3469 CA VAL H 18 30.486 36.545 46.545 1.00 0.00 C +ATOM 3470 C VAL H 18 29.558 36.607 47.764 1.00 0.00 C +ATOM 3471 O VAL H 18 29.788 35.886 48.729 1.00 0.00 O +ATOM 3472 CB VAL H 18 29.884 35.634 45.437 1.00 0.00 C +ATOM 3473 CG1 VAL H 18 29.633 34.236 45.964 1.00 0.00 C +ATOM 3474 CG2 VAL H 18 28.583 36.232 44.940 1.00 0.00 C +ATOM 0 H VAL H 18 31.805 35.388 47.445 1.00 0.00 H new +ATOM 0 HA VAL H 18 30.571 37.457 46.225 1.00 0.00 H new +ATOM 0 HB VAL H 18 30.520 35.577 44.706 1.00 0.00 H new +ATOM 0 HG11 VAL H 18 29.258 33.686 45.258 1.00 0.00 H new +ATOM 0 HG12 VAL H 18 30.470 33.849 46.266 1.00 0.00 H new +ATOM 0 HG13 VAL H 18 29.010 34.277 46.706 1.00 0.00 H new +ATOM 0 HG21 VAL H 18 28.208 35.663 44.249 1.00 0.00 H new +ATOM 0 HG22 VAL H 18 27.956 36.301 45.677 1.00 0.00 H new +ATOM 0 HG23 VAL H 18 28.751 37.115 44.575 1.00 0.00 H new +ATOM 3484 N LYS H 19 28.535 37.479 47.788 1.00 0.00 N +ATOM 3485 CA LYS H 19 27.523 37.468 48.842 1.00 0.00 C +ATOM 3486 C LYS H 19 26.125 37.454 48.232 1.00 0.00 C +ATOM 3487 O LYS H 19 25.701 38.341 47.480 1.00 0.00 O +ATOM 3488 CB LYS H 19 27.607 38.689 49.747 1.00 0.00 C +ATOM 3489 CG LYS H 19 28.879 38.773 50.547 1.00 0.00 C +ATOM 3490 CD LYS H 19 29.114 40.233 50.822 1.00 0.00 C +ATOM 3491 CE LYS H 19 30.585 40.420 51.122 1.00 0.00 C +ATOM 3492 NZ LYS H 19 30.995 41.693 50.568 1.00 0.00 N +ATOM 0 H LYS H 19 28.415 38.088 47.193 1.00 0.00 H new +ATOM 0 HA LYS H 19 27.691 36.670 49.367 1.00 0.00 H new +ATOM 0 HB2 LYS H 19 27.524 39.489 49.204 1.00 0.00 H new +ATOM 0 HB3 LYS H 19 26.853 38.681 50.357 1.00 0.00 H new +ATOM 0 HG2 LYS H 19 28.800 38.274 51.375 1.00 0.00 H new +ATOM 0 HG3 LYS H 19 29.622 38.390 50.055 1.00 0.00 H new +ATOM 0 HD2 LYS H 19 28.853 40.769 50.057 1.00 0.00 H new +ATOM 0 HD3 LYS H 19 28.574 40.528 51.572 1.00 0.00 H new +ATOM 0 HE2 LYS H 19 30.741 40.400 52.079 1.00 0.00 H new +ATOM 0 HE3 LYS H 19 31.105 39.698 50.735 1.00 0.00 H new +ATOM 0 HZ1 LYS H 19 31.860 41.824 50.733 1.00 0.00 H new +ATOM 0 HZ2 LYS H 19 30.858 41.692 49.689 1.00 0.00 H new +ATOM 0 HZ3 LYS H 19 30.520 42.346 50.941 1.00 0.00 H new +ATOM 3506 N ILE H 20 25.456 36.352 48.572 1.00 0.00 N +ATOM 3507 CA ILE H 20 24.079 36.052 48.192 1.00 0.00 C +ATOM 3508 C ILE H 20 23.148 36.533 49.304 1.00 0.00 C +ATOM 3509 O ILE H 20 23.451 36.321 50.475 1.00 0.00 O +ATOM 3510 CB ILE H 20 23.902 34.503 47.983 1.00 0.00 C +ATOM 3511 CG1 ILE H 20 25.024 33.918 47.130 1.00 0.00 C +ATOM 3512 CG2 ILE H 20 22.555 34.236 47.327 1.00 0.00 C +ATOM 3513 CD1 ILE H 20 25.252 34.587 45.761 1.00 0.00 C +ATOM 0 H ILE H 20 25.810 35.732 49.052 1.00 0.00 H new +ATOM 0 HA ILE H 20 23.864 36.503 47.361 1.00 0.00 H new +ATOM 0 HB ILE H 20 23.940 34.072 48.851 1.00 0.00 H new +ATOM 0 HG12 ILE H 20 25.850 33.968 47.636 1.00 0.00 H new +ATOM 0 HG13 ILE H 20 24.838 32.977 46.983 1.00 0.00 H new +ATOM 0 HG21 ILE H 20 22.442 33.282 47.196 1.00 0.00 H new +ATOM 0 HG22 ILE H 20 21.845 34.570 47.897 1.00 0.00 H new +ATOM 0 HG23 ILE H 20 22.518 34.686 46.468 1.00 0.00 H new +ATOM 0 HD11 ILE H 20 25.982 34.143 45.301 1.00 0.00 H new +ATOM 0 HD12 ILE H 20 24.445 34.517 45.228 1.00 0.00 H new +ATOM 0 HD13 ILE H 20 25.473 35.523 45.891 1.00 0.00 H new +ATOM 3525 N SER H 21 22.017 37.178 49.014 1.00 0.00 N +ATOM 3526 CA SER H 21 21.075 37.560 50.055 1.00 0.00 C +ATOM 3527 C SER H 21 19.773 36.789 49.936 1.00 0.00 C +ATOM 3528 O SER H 21 19.452 36.227 48.891 1.00 0.00 O +ATOM 3529 CB SER H 21 20.776 39.059 49.997 1.00 0.00 C +ATOM 3530 OG SER H 21 20.260 39.509 48.760 1.00 0.00 O +ATOM 0 H SER H 21 21.780 37.402 48.218 1.00 0.00 H new +ATOM 0 HA SER H 21 21.490 37.346 50.905 1.00 0.00 H new +ATOM 0 HB2 SER H 21 20.141 39.278 50.697 1.00 0.00 H new +ATOM 0 HB3 SER H 21 21.592 39.547 50.191 1.00 0.00 H new +ATOM 0 HG SER H 21 20.118 40.336 48.799 1.00 0.00 H new +ATOM 3536 N CYS H 22 19.030 36.750 51.039 1.00 0.00 N +ATOM 3537 CA CYS H 22 17.760 36.049 51.119 1.00 0.00 C +ATOM 3538 C CYS H 22 16.842 36.901 51.977 1.00 0.00 C +ATOM 3539 O CYS H 22 16.740 36.749 53.195 1.00 0.00 O +ATOM 3540 CB CYS H 22 17.949 34.684 51.763 1.00 0.00 C +ATOM 3541 SG CYS H 22 16.431 33.733 51.980 1.00 0.00 S +ATOM 0 H CYS H 22 19.257 37.138 51.772 1.00 0.00 H new +ATOM 0 HA CYS H 22 17.387 35.910 50.234 1.00 0.00 H new +ATOM 0 HB2 CYS H 22 18.565 34.167 51.221 1.00 0.00 H new +ATOM 0 HB3 CYS H 22 18.367 34.804 52.630 1.00 0.00 H new +ATOM 3546 N LYS H 23 16.231 37.860 51.282 1.00 0.00 N +ATOM 3547 CA LYS H 23 15.308 38.798 51.871 1.00 0.00 C +ATOM 3548 C LYS H 23 13.948 38.189 52.168 1.00 0.00 C +ATOM 3549 O LYS H 23 13.155 37.827 51.305 1.00 0.00 O +ATOM 3550 CB LYS H 23 15.217 39.982 50.913 1.00 0.00 C +ATOM 3551 CG LYS H 23 14.218 41.117 51.153 1.00 0.00 C +ATOM 3552 CD LYS H 23 14.215 41.628 52.586 1.00 0.00 C +ATOM 3553 CE LYS H 23 13.615 43.018 52.710 1.00 0.00 C +ATOM 3554 NZ LYS H 23 14.663 44.007 52.529 1.00 0.00 N +ATOM 0 H LYS H 23 16.351 37.978 50.439 1.00 0.00 H new +ATOM 0 HA LYS H 23 15.633 39.082 52.740 1.00 0.00 H new +ATOM 0 HB2 LYS H 23 16.099 40.384 50.874 1.00 0.00 H new +ATOM 0 HB3 LYS H 23 15.030 39.621 50.032 1.00 0.00 H new +ATOM 0 HG2 LYS H 23 14.425 41.852 50.555 1.00 0.00 H new +ATOM 0 HG3 LYS H 23 13.327 40.808 50.925 1.00 0.00 H new +ATOM 0 HD2 LYS H 23 13.714 41.013 53.144 1.00 0.00 H new +ATOM 0 HD3 LYS H 23 15.124 41.641 52.923 1.00 0.00 H new +ATOM 0 HE2 LYS H 23 12.919 43.142 52.046 1.00 0.00 H new +ATOM 0 HE3 LYS H 23 13.199 43.126 53.580 1.00 0.00 H new +ATOM 0 HZ1 LYS H 23 14.316 44.824 52.601 1.00 0.00 H new +ATOM 0 HZ2 LYS H 23 15.288 43.895 53.152 1.00 0.00 H new +ATOM 0 HZ3 LYS H 23 15.027 43.910 51.723 1.00 0.00 H new +ATOM 3568 N ALA H 24 13.740 38.034 53.475 1.00 0.00 N +ATOM 3569 CA ALA H 24 12.473 37.570 54.013 1.00 0.00 C +ATOM 3570 C ALA H 24 11.511 38.730 54.201 1.00 0.00 C +ATOM 3571 O ALA H 24 11.900 39.873 54.449 1.00 0.00 O +ATOM 3572 CB ALA H 24 12.671 36.911 55.365 1.00 0.00 C +ATOM 0 H ALA H 24 14.336 38.197 54.073 1.00 0.00 H new +ATOM 0 HA ALA H 24 12.110 36.932 53.379 1.00 0.00 H new +ATOM 0 HB1 ALA H 24 11.815 36.609 55.706 1.00 0.00 H new +ATOM 0 HB2 ALA H 24 13.267 36.152 55.271 1.00 0.00 H new +ATOM 0 HB3 ALA H 24 13.058 37.551 55.983 1.00 0.00 H new +ATOM 3578 N SER H 25 10.233 38.415 54.032 1.00 0.00 N +ATOM 3579 CA SER H 25 9.169 39.379 54.248 1.00 0.00 C +ATOM 3580 C SER H 25 7.854 38.632 54.329 1.00 0.00 C +ATOM 3581 O SER H 25 7.682 37.595 53.697 1.00 0.00 O +ATOM 3582 CB SER H 25 9.067 40.389 53.104 1.00 0.00 C +ATOM 3583 OG SER H 25 8.162 41.433 53.451 1.00 0.00 O +ATOM 0 H SER H 25 9.960 37.636 53.789 1.00 0.00 H new +ATOM 0 HA SER H 25 9.365 39.861 55.066 1.00 0.00 H new +ATOM 0 HB2 SER H 25 9.942 40.761 52.912 1.00 0.00 H new +ATOM 0 HB3 SER H 25 8.765 39.944 52.297 1.00 0.00 H new +ATOM 0 HG SER H 25 8.113 41.983 52.818 1.00 0.00 H new +ATOM 3589 N GLY H 26 6.915 39.142 55.121 1.00 0.00 N +ATOM 3590 CA GLY H 26 5.605 38.520 55.206 1.00 0.00 C +ATOM 3591 C GLY H 26 5.321 37.828 56.528 1.00 0.00 C +ATOM 3592 O GLY H 26 4.161 37.523 56.804 1.00 0.00 O +ATOM 0 H GLY H 26 7.018 39.841 55.612 1.00 0.00 H new +ATOM 0 HA2 GLY H 26 4.927 39.198 55.057 1.00 0.00 H new +ATOM 0 HA3 GLY H 26 5.520 37.871 54.490 1.00 0.00 H new +ATOM 3596 N TYR H 27 6.362 37.555 57.330 1.00 0.00 N +ATOM 3597 CA TYR H 27 6.253 36.947 58.661 1.00 0.00 C +ATOM 3598 C TYR H 27 7.343 37.539 59.568 1.00 0.00 C +ATOM 3599 O TYR H 27 8.178 38.324 59.106 1.00 0.00 O +ATOM 3600 CB TYR H 27 6.432 35.415 58.568 1.00 0.00 C +ATOM 3601 CG TYR H 27 7.845 34.993 58.175 1.00 0.00 C +ATOM 3602 CD1 TYR H 27 8.286 35.127 56.852 1.00 0.00 C +ATOM 3603 CD2 TYR H 27 8.724 34.530 59.158 1.00 0.00 C +ATOM 3604 CE1 TYR H 27 9.600 34.807 56.513 1.00 0.00 C +ATOM 3605 CE2 TYR H 27 10.040 34.214 58.827 1.00 0.00 C +ATOM 3606 CZ TYR H 27 10.466 34.353 57.509 1.00 0.00 C +ATOM 3607 OH TYR H 27 11.765 34.015 57.195 1.00 0.00 O +ATOM 0 H TYR H 27 7.174 37.725 57.104 1.00 0.00 H new +ATOM 0 HA TYR H 27 5.375 37.134 59.029 1.00 0.00 H new +ATOM 0 HB2 TYR H 27 6.209 35.017 59.424 1.00 0.00 H new +ATOM 0 HB3 TYR H 27 5.804 35.061 57.919 1.00 0.00 H new +ATOM 0 HD1 TYR H 27 7.700 35.431 56.197 1.00 0.00 H new +ATOM 0 HD2 TYR H 27 8.430 34.433 60.035 1.00 0.00 H new +ATOM 0 HE1 TYR H 27 9.895 34.895 55.636 1.00 0.00 H new +ATOM 0 HE2 TYR H 27 10.629 33.913 59.481 1.00 0.00 H new +ATOM 0 HH TYR H 27 12.165 33.762 57.889 1.00 0.00 H new +ATOM 3617 N THR H 28 7.390 37.149 60.856 1.00 0.00 N +ATOM 3618 CA THR H 28 8.402 37.646 61.792 1.00 0.00 C +ATOM 3619 C THR H 28 9.689 36.840 61.647 1.00 0.00 C +ATOM 3620 O THR H 28 9.749 35.637 61.903 1.00 0.00 O +ATOM 3621 CB THR H 28 7.855 37.561 63.231 1.00 0.00 C +ATOM 3622 OG1 THR H 28 6.715 38.406 63.243 1.00 0.00 O +ATOM 3623 CG2 THR H 28 8.834 38.022 64.304 1.00 0.00 C +ATOM 0 H THR H 28 6.836 36.591 61.204 1.00 0.00 H new +ATOM 0 HA THR H 28 8.605 38.573 61.592 1.00 0.00 H new +ATOM 0 HB THR H 28 7.666 36.634 63.446 1.00 0.00 H new +ATOM 0 HG1 THR H 28 6.369 38.400 64.009 1.00 0.00 H new +ATOM 0 HG21 THR H 28 8.420 37.939 65.177 1.00 0.00 H new +ATOM 0 HG22 THR H 28 9.632 37.472 64.272 1.00 0.00 H new +ATOM 0 HG23 THR H 28 9.074 38.949 64.147 1.00 0.00 H new +ATOM 3631 N PHE H 29 10.715 37.595 61.241 1.00 0.00 N +ATOM 3632 CA PHE H 29 12.031 37.095 60.858 1.00 0.00 C +ATOM 3633 C PHE H 29 12.707 36.157 61.843 1.00 0.00 C +ATOM 3634 O PHE H 29 13.196 35.084 61.477 1.00 0.00 O +ATOM 3635 CB PHE H 29 12.928 38.308 60.590 1.00 0.00 C +ATOM 3636 CG PHE H 29 14.274 38.009 59.945 1.00 0.00 C +ATOM 3637 CD1 PHE H 29 14.371 37.131 58.864 1.00 0.00 C +ATOM 3638 CD2 PHE H 29 15.418 38.639 60.438 1.00 0.00 C +ATOM 3639 CE1 PHE H 29 15.611 36.888 58.276 1.00 0.00 C +ATOM 3640 CE2 PHE H 29 16.656 38.390 59.846 1.00 0.00 C +ATOM 3641 CZ PHE H 29 16.753 37.517 58.766 1.00 0.00 C +ATOM 0 H PHE H 29 10.655 38.451 61.180 1.00 0.00 H new +ATOM 0 HA PHE H 29 11.894 36.543 60.072 1.00 0.00 H new +ATOM 0 HB2 PHE H 29 12.445 38.926 60.019 1.00 0.00 H new +ATOM 0 HB3 PHE H 29 13.086 38.764 61.431 1.00 0.00 H new +ATOM 0 HD1 PHE H 29 13.610 36.709 58.537 1.00 0.00 H new +ATOM 0 HD2 PHE H 29 15.355 39.223 61.159 1.00 0.00 H new +ATOM 0 HE1 PHE H 29 15.676 36.304 57.555 1.00 0.00 H new +ATOM 0 HE2 PHE H 29 17.419 38.808 60.174 1.00 0.00 H new +ATOM 0 HZ PHE H 29 17.580 37.354 58.372 1.00 0.00 H new +ATOM 3651 N THR H 30 12.689 36.623 63.095 1.00 0.00 N +ATOM 3652 CA THR H 30 13.248 35.913 64.234 1.00 0.00 C +ATOM 3653 C THR H 30 12.415 34.728 64.737 1.00 0.00 C +ATOM 3654 O THR H 30 12.798 34.133 65.740 1.00 0.00 O +ATOM 3655 CB THR H 30 13.484 36.938 65.371 1.00 0.00 C +ATOM 3656 OG1 THR H 30 12.222 37.546 65.604 1.00 0.00 O +ATOM 3657 CG2 THR H 30 14.506 38.023 65.044 1.00 0.00 C +ATOM 0 H THR H 30 12.341 37.381 63.304 1.00 0.00 H new +ATOM 0 HA THR H 30 14.078 35.509 63.936 1.00 0.00 H new +ATOM 0 HB THR H 30 13.848 36.470 66.139 1.00 0.00 H new +ATOM 0 HG1 THR H 30 12.294 38.114 66.218 1.00 0.00 H new +ATOM 0 HG21 THR H 30 14.596 38.622 65.802 1.00 0.00 H new +ATOM 0 HG22 THR H 30 15.364 37.613 64.852 1.00 0.00 H new +ATOM 0 HG23 THR H 30 14.208 38.525 64.269 1.00 0.00 H new +ATOM 3665 N ASP H 31 11.276 34.353 64.120 1.00 0.00 N +ATOM 3666 CA ASP H 31 10.531 33.142 64.495 1.00 0.00 C +ATOM 3667 C ASP H 31 11.106 31.884 63.832 1.00 0.00 C +ATOM 3668 O ASP H 31 10.704 30.777 64.193 1.00 0.00 O +ATOM 3669 CB ASP H 31 9.034 33.150 64.071 1.00 0.00 C +ATOM 3670 CG ASP H 31 8.021 34.132 64.660 1.00 0.00 C +ATOM 3671 OD1 ASP H 31 8.322 34.845 65.617 1.00 0.00 O +ATOM 3672 OD2 ASP H 31 6.904 34.172 64.139 1.00 0.00 O +ATOM 0 H ASP H 31 10.919 34.796 63.475 1.00 0.00 H new +ATOM 0 HA ASP H 31 10.612 33.133 65.462 1.00 0.00 H new +ATOM 0 HB2 ASP H 31 9.018 33.278 63.110 1.00 0.00 H new +ATOM 0 HB3 ASP H 31 8.691 32.259 64.245 1.00 0.00 H new +ATOM 3677 N HIS H 32 11.992 31.978 62.824 1.00 0.00 N +ATOM 3678 CA HIS H 32 12.510 30.799 62.118 1.00 0.00 C +ATOM 3679 C HIS H 32 13.969 30.933 61.705 1.00 0.00 C +ATOM 3680 O HIS H 32 14.508 32.038 61.597 1.00 0.00 O +ATOM 3681 CB HIS H 32 11.803 30.499 60.796 1.00 0.00 C +ATOM 3682 CG HIS H 32 10.289 30.528 60.746 1.00 0.00 C +ATOM 3683 ND1 HIS H 32 9.441 29.527 60.562 1.00 0.00 N +ATOM 3684 CD2 HIS H 32 9.552 31.675 60.845 1.00 0.00 C +ATOM 3685 CE1 HIS H 32 8.232 30.027 60.544 1.00 0.00 C +ATOM 3686 NE2 HIS H 32 8.314 31.322 60.713 1.00 0.00 N +ATOM 0 H HIS H 32 12.305 32.725 62.535 1.00 0.00 H new +ATOM 0 HA HIS H 32 12.366 30.101 62.776 1.00 0.00 H new +ATOM 0 HB2 HIS H 32 12.129 31.134 60.139 1.00 0.00 H new +ATOM 0 HB3 HIS H 32 12.088 29.619 60.505 1.00 0.00 H new +ATOM 0 HD1 HIS H 32 9.648 28.697 60.471 1.00 0.00 H new +ATOM 0 HD2 HIS H 32 9.875 32.536 60.980 1.00 0.00 H new +ATOM 0 HE1 HIS H 32 7.446 29.543 60.430 1.00 0.00 H new +ATOM 0 HE2 HIS H 32 7.643 31.860 60.733 1.00 0.00 H new +ATOM 3695 N VAL H 33 14.608 29.786 61.428 1.00 0.00 N +ATOM 3696 CA VAL H 33 15.965 29.783 60.888 1.00 0.00 C +ATOM 3697 C VAL H 33 15.966 29.831 59.353 1.00 0.00 C +ATOM 3698 O VAL H 33 14.944 29.581 58.710 1.00 0.00 O +ATOM 3699 CB VAL H 33 16.737 28.525 61.360 1.00 0.00 C +ATOM 3700 CG1 VAL H 33 16.853 28.571 62.865 1.00 0.00 C +ATOM 3701 CG2 VAL H 33 16.039 27.250 60.938 1.00 0.00 C +ATOM 0 H VAL H 33 14.269 29.005 61.547 1.00 0.00 H new +ATOM 0 HA VAL H 33 16.406 30.580 61.221 1.00 0.00 H new +ATOM 0 HB VAL H 33 17.615 28.525 60.949 1.00 0.00 H new +ATOM 0 HG11 VAL H 33 17.335 27.789 63.177 1.00 0.00 H new +ATOM 0 HG12 VAL H 33 17.333 29.372 63.128 1.00 0.00 H new +ATOM 0 HG13 VAL H 33 15.966 28.582 63.258 1.00 0.00 H new +ATOM 0 HG21 VAL H 33 16.547 26.485 61.249 1.00 0.00 H new +ATOM 0 HG22 VAL H 33 15.149 27.225 61.324 1.00 0.00 H new +ATOM 0 HG23 VAL H 33 15.972 27.222 59.971 1.00 0.00 H new +ATOM 3711 N ILE H 34 17.096 30.197 58.735 1.00 0.00 N +ATOM 3712 CA ILE H 34 17.226 30.215 57.283 1.00 0.00 C +ATOM 3713 C ILE H 34 18.340 29.257 56.901 1.00 0.00 C +ATOM 3714 O ILE H 34 19.481 29.432 57.322 1.00 0.00 O +ATOM 3715 CB ILE H 34 17.564 31.652 56.763 1.00 0.00 C +ATOM 3716 CG1 ILE H 34 16.397 32.615 57.038 1.00 0.00 C +ATOM 3717 CG2 ILE H 34 17.878 31.599 55.256 1.00 0.00 C +ATOM 3718 CD1 ILE H 34 15.072 32.353 56.286 1.00 0.00 C +ATOM 0 H ILE H 34 17.807 30.441 59.152 1.00 0.00 H new +ATOM 0 HA ILE H 34 16.385 29.947 56.880 1.00 0.00 H new +ATOM 0 HB ILE H 34 18.344 31.982 57.236 1.00 0.00 H new +ATOM 0 HG12 ILE H 34 16.211 32.598 57.990 1.00 0.00 H new +ATOM 0 HG13 ILE H 34 16.692 33.514 56.823 1.00 0.00 H new +ATOM 0 HG21 ILE H 34 18.087 32.491 54.937 1.00 0.00 H new +ATOM 0 HG22 ILE H 34 18.638 31.016 55.104 1.00 0.00 H new +ATOM 0 HG23 ILE H 34 17.107 31.257 54.776 1.00 0.00 H new +ATOM 0 HD11 ILE H 34 14.417 33.022 56.541 1.00 0.00 H new +ATOM 0 HD12 ILE H 34 15.227 32.401 55.330 1.00 0.00 H new +ATOM 0 HD13 ILE H 34 14.739 31.471 56.515 1.00 0.00 H new +ATOM 3730 N HIS H 35 18.009 28.230 56.116 1.00 0.00 N +ATOM 3731 CA HIS H 35 18.999 27.276 55.625 1.00 0.00 C +ATOM 3732 C HIS H 35 19.477 27.605 54.218 1.00 0.00 C +ATOM 3733 O HIS H 35 18.730 28.142 53.404 1.00 0.00 O +ATOM 3734 CB HIS H 35 18.446 25.871 55.556 1.00 0.00 C +ATOM 3735 CG HIS H 35 17.872 25.362 56.858 1.00 0.00 C +ATOM 3736 ND1 HIS H 35 16.710 25.690 57.401 1.00 0.00 N +ATOM 3737 CD2 HIS H 35 18.482 24.445 57.671 1.00 0.00 C +ATOM 3738 CE1 HIS H 35 16.596 25.006 58.510 1.00 0.00 C +ATOM 3739 NE2 HIS H 35 17.662 24.263 58.663 1.00 0.00 N +ATOM 0 H HIS H 35 17.206 28.069 55.855 1.00 0.00 H new +ATOM 0 HA HIS H 35 19.730 27.336 56.260 1.00 0.00 H new +ATOM 0 HB2 HIS H 35 17.755 25.840 54.876 1.00 0.00 H new +ATOM 0 HB3 HIS H 35 19.152 25.271 55.270 1.00 0.00 H new +ATOM 0 HD1 HIS H 35 16.138 26.248 57.084 1.00 0.00 H new +ATOM 0 HD2 HIS H 35 19.308 24.038 57.541 1.00 0.00 H new +ATOM 0 HE1 HIS H 35 15.874 25.042 59.095 1.00 0.00 H new +ATOM 0 HE2 HIS H 35 17.800 23.731 59.324 1.00 0.00 H new +ATOM 3748 N TRP H 36 20.723 27.282 53.880 1.00 0.00 N +ATOM 3749 CA TRP H 36 21.199 27.502 52.534 1.00 0.00 C +ATOM 3750 C TRP H 36 21.556 26.112 52.027 1.00 0.00 C +ATOM 3751 O TRP H 36 22.124 25.272 52.724 1.00 0.00 O +ATOM 3752 CB TRP H 36 22.396 28.452 52.565 1.00 0.00 C +ATOM 3753 CG TRP H 36 22.033 29.884 52.977 1.00 0.00 C +ATOM 3754 CD1 TRP H 36 22.023 30.266 54.297 1.00 0.00 C +ATOM 3755 CD2 TRP H 36 21.714 30.928 52.134 1.00 0.00 C +ATOM 3756 NE1 TRP H 36 21.707 31.541 54.299 1.00 0.00 N +ATOM 3757 CE2 TRP H 36 21.518 31.979 53.046 1.00 0.00 C +ATOM 3758 CE3 TRP H 36 21.566 31.153 50.759 1.00 0.00 C +ATOM 3759 CZ2 TRP H 36 21.178 33.257 52.604 1.00 0.00 C +ATOM 3760 CZ3 TRP H 36 21.226 32.434 50.314 1.00 0.00 C +ATOM 3761 CH2 TRP H 36 21.037 33.473 51.229 1.00 0.00 C +ATOM 0 H TRP H 36 21.300 26.937 54.417 1.00 0.00 H new +ATOM 0 HA TRP H 36 20.549 27.922 51.949 1.00 0.00 H new +ATOM 0 HB2 TRP H 36 23.059 28.104 53.182 1.00 0.00 H new +ATOM 0 HB3 TRP H 36 22.807 28.471 51.687 1.00 0.00 H new +ATOM 0 HD1 TRP H 36 22.203 29.732 55.037 1.00 0.00 H new +ATOM 0 HE1 TRP H 36 21.632 32.027 55.005 1.00 0.00 H new +ATOM 0 HE3 TRP H 36 21.692 30.460 50.151 1.00 0.00 H new +ATOM 0 HZ2 TRP H 36 21.048 33.950 53.210 1.00 0.00 H new +ATOM 0 HZ3 TRP H 36 21.125 32.596 49.404 1.00 0.00 H new +ATOM 0 HH2 TRP H 36 20.814 34.321 50.919 1.00 0.00 H new +ATOM 3772 N VAL H 37 21.101 25.843 50.801 1.00 0.00 N +ATOM 3773 CA VAL H 37 21.234 24.548 50.143 1.00 0.00 C +ATOM 3774 C VAL H 37 21.947 24.773 48.813 1.00 0.00 C +ATOM 3775 O VAL H 37 21.847 25.831 48.190 1.00 0.00 O +ATOM 3776 CB VAL H 37 19.804 23.931 49.945 1.00 0.00 C +ATOM 3777 CG1 VAL H 37 19.824 22.617 49.176 1.00 0.00 C +ATOM 3778 CG2 VAL H 37 19.234 23.583 51.319 1.00 0.00 C +ATOM 0 H VAL H 37 20.695 26.428 50.318 1.00 0.00 H new +ATOM 0 HA VAL H 37 21.753 23.924 50.674 1.00 0.00 H new +ATOM 0 HB VAL H 37 19.285 24.588 49.455 1.00 0.00 H new +ATOM 0 HG11 VAL H 37 18.918 22.282 49.083 1.00 0.00 H new +ATOM 0 HG12 VAL H 37 20.206 22.762 48.296 1.00 0.00 H new +ATOM 0 HG13 VAL H 37 20.360 21.968 49.658 1.00 0.00 H new +ATOM 0 HG21 VAL H 37 18.349 23.200 51.215 1.00 0.00 H new +ATOM 0 HG22 VAL H 37 19.814 22.941 51.757 1.00 0.00 H new +ATOM 0 HG23 VAL H 37 19.176 24.387 51.859 1.00 0.00 H new +ATOM 3788 N LYS H 38 22.679 23.752 48.369 1.00 0.00 N +ATOM 3789 CA LYS H 38 23.421 23.827 47.133 1.00 0.00 C +ATOM 3790 C LYS H 38 22.696 22.912 46.157 1.00 0.00 C +ATOM 3791 O LYS H 38 22.467 21.729 46.421 1.00 0.00 O +ATOM 3792 CB LYS H 38 24.847 23.357 47.370 1.00 0.00 C +ATOM 3793 CG LYS H 38 25.732 23.623 46.169 1.00 0.00 C +ATOM 3794 CD LYS H 38 27.111 23.075 46.420 1.00 0.00 C +ATOM 3795 CE LYS H 38 27.930 23.297 45.160 1.00 0.00 C +ATOM 3796 NZ LYS H 38 29.312 22.917 45.382 1.00 0.00 N +ATOM 0 H LYS H 38 22.754 23.001 48.782 1.00 0.00 H new +ATOM 0 HA LYS H 38 23.470 24.731 46.785 1.00 0.00 H new +ATOM 0 HB2 LYS H 38 25.212 23.808 48.147 1.00 0.00 H new +ATOM 0 HB3 LYS H 38 24.846 22.407 47.568 1.00 0.00 H new +ATOM 0 HG2 LYS H 38 25.350 23.211 45.378 1.00 0.00 H new +ATOM 0 HG3 LYS H 38 25.780 24.576 45.997 1.00 0.00 H new +ATOM 0 HD2 LYS H 38 27.522 23.521 47.177 1.00 0.00 H new +ATOM 0 HD3 LYS H 38 27.068 22.130 46.637 1.00 0.00 H new +ATOM 0 HE2 LYS H 38 27.559 22.777 44.430 1.00 0.00 H new +ATOM 0 HE3 LYS H 38 27.883 24.229 44.897 1.00 0.00 H new +ATOM 0 HZ1 LYS H 38 29.786 23.079 44.647 1.00 0.00 H new +ATOM 0 HZ2 LYS H 38 29.645 23.389 46.059 1.00 0.00 H new +ATOM 0 HZ3 LYS H 38 29.354 22.050 45.577 1.00 0.00 H new +ATOM 3810 N GLN H 39 22.352 23.483 45.002 1.00 0.00 N +ATOM 3811 CA GLN H 39 21.579 22.770 44.004 1.00 0.00 C +ATOM 3812 C GLN H 39 22.353 22.482 42.739 1.00 0.00 C +ATOM 3813 O GLN H 39 22.759 23.340 41.952 1.00 0.00 O +ATOM 3814 CB GLN H 39 20.288 23.519 43.569 1.00 0.00 C +ATOM 3815 CG GLN H 39 19.491 22.674 42.570 1.00 0.00 C +ATOM 3816 CD GLN H 39 18.263 23.223 41.859 1.00 0.00 C +ATOM 3817 OE1 GLN H 39 17.209 23.413 42.460 1.00 0.00 O +ATOM 3818 NE2 GLN H 39 18.332 23.451 40.546 1.00 0.00 N +ATOM 0 H GLN H 39 22.561 24.288 44.782 1.00 0.00 H new +ATOM 0 HA GLN H 39 21.352 21.943 44.457 1.00 0.00 H new +ATOM 0 HB2 GLN H 39 19.741 23.712 44.347 1.00 0.00 H new +ATOM 0 HB3 GLN H 39 20.521 24.371 43.168 1.00 0.00 H new +ATOM 0 HG2 GLN H 39 20.113 22.393 41.881 1.00 0.00 H new +ATOM 0 HG3 GLN H 39 19.209 21.874 43.041 1.00 0.00 H new +ATOM 0 HE21 GLN H 39 19.070 23.318 40.125 1.00 0.00 H new +ATOM 0 HE22 GLN H 39 17.639 23.731 40.121 1.00 0.00 H new +ATOM 3827 N LYS H 40 22.457 21.155 42.671 1.00 0.00 N +ATOM 3828 CA LYS H 40 22.906 20.374 41.528 1.00 0.00 C +ATOM 3829 C LYS H 40 24.081 20.994 40.745 1.00 0.00 C +ATOM 3830 O LYS H 40 25.013 21.363 41.466 1.00 0.00 O +ATOM 3831 CB LYS H 40 21.570 20.138 40.747 1.00 0.00 C +ATOM 3832 CG LYS H 40 20.439 19.518 41.575 1.00 0.00 C +ATOM 3833 CD LYS H 40 19.093 19.323 40.887 1.00 0.00 C +ATOM 3834 CE LYS H 40 18.073 19.382 42.016 1.00 0.00 C +ATOM 3835 NZ LYS H 40 16.992 18.433 41.851 1.00 0.00 N +ATOM 0 H LYS H 40 22.252 20.656 43.341 1.00 0.00 H new +ATOM 0 HA LYS H 40 23.332 19.535 41.764 1.00 0.00 H new +ATOM 0 HB2 LYS H 40 21.265 20.987 40.391 1.00 0.00 H new +ATOM 0 HB3 LYS H 40 21.752 19.561 39.989 1.00 0.00 H new +ATOM 0 HG2 LYS H 40 20.741 18.653 41.895 1.00 0.00 H new +ATOM 0 HG3 LYS H 40 20.299 20.076 42.356 1.00 0.00 H new +ATOM 0 HD2 LYS H 40 18.930 20.016 40.228 1.00 0.00 H new +ATOM 0 HD3 LYS H 40 19.055 18.473 40.421 1.00 0.00 H new +ATOM 0 HE2 LYS H 40 18.521 19.211 42.859 1.00 0.00 H new +ATOM 0 HE3 LYS H 40 17.705 20.278 42.067 1.00 0.00 H new +ATOM 0 HZ1 LYS H 40 16.224 18.813 42.092 1.00 0.00 H new +ATOM 0 HZ2 LYS H 40 16.944 18.182 40.998 1.00 0.00 H new +ATOM 0 HZ3 LYS H 40 17.142 17.720 42.362 1.00 0.00 H new +ATOM 3849 N PRO H 41 24.282 21.168 39.418 1.00 0.00 N +ATOM 3850 CA PRO H 41 23.529 20.600 38.296 1.00 0.00 C +ATOM 3851 C PRO H 41 23.435 19.079 38.265 1.00 0.00 C +ATOM 3852 O PRO H 41 24.150 18.355 38.965 1.00 0.00 O +ATOM 3853 CB PRO H 41 24.199 21.134 37.058 1.00 0.00 C +ATOM 3854 CG PRO H 41 24.810 22.429 37.527 1.00 0.00 C +ATOM 3855 CD PRO H 41 25.344 22.027 38.894 1.00 0.00 C +ATOM 0 HA PRO H 41 22.599 20.865 38.376 1.00 0.00 H new +ATOM 0 HB2 PRO H 41 24.872 20.521 36.722 1.00 0.00 H new +ATOM 0 HB3 PRO H 41 23.563 21.277 36.340 1.00 0.00 H new +ATOM 0 HG2 PRO H 41 25.514 22.737 36.935 1.00 0.00 H new +ATOM 0 HG3 PRO H 41 24.156 23.143 37.585 1.00 0.00 H new +ATOM 0 HD2 PRO H 41 26.188 21.554 38.826 1.00 0.00 H new +ATOM 0 HD3 PRO H 41 25.496 22.798 39.462 1.00 0.00 H new +ATOM 3863 N GLU H 42 22.469 18.673 37.431 1.00 0.00 N +ATOM 3864 CA GLU H 42 22.021 17.308 37.187 1.00 0.00 C +ATOM 3865 C GLU H 42 21.147 16.841 38.333 1.00 0.00 C +ATOM 3866 O GLU H 42 19.929 16.730 38.173 1.00 0.00 O +ATOM 3867 CB GLU H 42 23.168 16.283 37.042 1.00 0.00 C +ATOM 3868 CG GLU H 42 23.984 16.386 35.747 1.00 0.00 C +ATOM 3869 CD GLU H 42 25.478 16.695 35.893 1.00 0.00 C +ATOM 3870 OE1 GLU H 42 26.008 16.742 37.010 1.00 0.00 O +ATOM 3871 OE2 GLU H 42 26.118 16.893 34.859 1.00 0.00 O +ATOM 0 H GLU H 42 22.027 19.240 36.958 1.00 0.00 H new +ATOM 0 HA GLU H 42 21.541 17.343 36.345 1.00 0.00 H new +ATOM 0 HB2 GLU H 42 23.771 16.386 37.795 1.00 0.00 H new +ATOM 0 HB3 GLU H 42 22.793 15.390 37.100 1.00 0.00 H new +ATOM 0 HG2 GLU H 42 23.894 15.548 35.266 1.00 0.00 H new +ATOM 0 HG3 GLU H 42 23.586 17.075 35.193 1.00 0.00 H new +ATOM 3878 N GLN H 43 21.734 16.639 39.516 1.00 0.00 N +ATOM 3879 CA GLN H 43 21.000 16.084 40.638 1.00 0.00 C +ATOM 3880 C GLN H 43 21.693 16.308 41.969 1.00 0.00 C +ATOM 3881 O GLN H 43 22.920 16.401 42.070 1.00 0.00 O +ATOM 3882 CB GLN H 43 20.821 14.602 40.405 1.00 0.00 C +ATOM 3883 CG GLN H 43 19.889 13.856 41.328 1.00 0.00 C +ATOM 3884 CD GLN H 43 19.420 12.613 40.610 1.00 0.00 C +ATOM 3885 OE1 GLN H 43 18.703 12.700 39.616 1.00 0.00 O +ATOM 3886 NE2 GLN H 43 19.824 11.436 41.061 1.00 0.00 N +ATOM 0 H GLN H 43 22.558 16.819 39.682 1.00 0.00 H new +ATOM 0 HA GLN H 43 20.146 16.540 40.689 1.00 0.00 H new +ATOM 0 HB2 GLN H 43 20.504 14.479 39.497 1.00 0.00 H new +ATOM 0 HB3 GLN H 43 21.694 14.183 40.460 1.00 0.00 H new +ATOM 0 HG2 GLN H 43 20.344 13.621 42.152 1.00 0.00 H new +ATOM 0 HG3 GLN H 43 19.133 14.414 41.570 1.00 0.00 H new +ATOM 0 HE21 GLN H 43 20.326 11.392 41.758 1.00 0.00 H new +ATOM 0 HE22 GLN H 43 19.585 10.716 40.657 1.00 0.00 H new +ATOM 3895 N GLY H 44 20.858 16.440 42.996 1.00 0.00 N +ATOM 3896 CA GLY H 44 21.376 16.527 44.340 1.00 0.00 C +ATOM 3897 C GLY H 44 21.303 17.918 44.914 1.00 0.00 C +ATOM 3898 O GLY H 44 21.669 18.925 44.315 1.00 0.00 O +ATOM 0 H GLY H 44 20.001 16.480 42.930 1.00 0.00 H new +ATOM 0 HA2 GLY H 44 20.880 15.921 44.912 1.00 0.00 H new +ATOM 0 HA3 GLY H 44 22.299 16.229 44.345 1.00 0.00 H new +ATOM 3902 N LEU H 45 20.777 17.897 46.128 1.00 0.00 N +ATOM 3903 CA LEU H 45 20.675 19.077 46.963 1.00 0.00 C +ATOM 3904 C LEU H 45 21.647 18.824 48.106 1.00 0.00 C +ATOM 3905 O LEU H 45 21.765 17.693 48.586 1.00 0.00 O +ATOM 3906 CB LEU H 45 19.245 19.206 47.465 1.00 0.00 C +ATOM 3907 CG LEU H 45 18.129 19.472 46.453 1.00 0.00 C +ATOM 3908 CD1 LEU H 45 16.785 19.260 47.098 1.00 0.00 C +ATOM 3909 CD2 LEU H 45 18.246 20.880 45.933 1.00 0.00 C +ATOM 0 H LEU H 45 20.465 17.185 46.495 1.00 0.00 H new +ATOM 0 HA LEU H 45 20.888 19.901 46.498 1.00 0.00 H new +ATOM 0 HB2 LEU H 45 19.025 18.388 47.937 1.00 0.00 H new +ATOM 0 HB3 LEU H 45 19.227 19.923 48.118 1.00 0.00 H new +ATOM 0 HG LEU H 45 18.214 18.853 45.711 1.00 0.00 H new +ATOM 0 HD11 LEU H 45 16.084 19.431 46.450 1.00 0.00 H new +ATOM 0 HD12 LEU H 45 16.718 18.345 47.413 1.00 0.00 H new +ATOM 0 HD13 LEU H 45 16.686 19.868 47.848 1.00 0.00 H new +ATOM 0 HD21 LEU H 45 17.538 21.048 45.291 1.00 0.00 H new +ATOM 0 HD22 LEU H 45 18.168 21.505 46.671 1.00 0.00 H new +ATOM 0 HD23 LEU H 45 19.107 20.995 45.501 1.00 0.00 H new +ATOM 3921 N GLU H 46 22.377 19.848 48.546 1.00 0.00 N +ATOM 3922 CA GLU H 46 23.352 19.675 49.607 1.00 0.00 C +ATOM 3923 C GLU H 46 23.203 20.777 50.653 1.00 0.00 C +ATOM 3924 O GLU H 46 23.255 21.959 50.325 1.00 0.00 O +ATOM 3925 CB GLU H 46 24.744 19.668 48.949 1.00 0.00 C +ATOM 3926 CG GLU H 46 25.945 19.648 49.896 1.00 0.00 C +ATOM 3927 CD GLU H 46 27.304 19.339 49.267 1.00 0.00 C +ATOM 3928 OE1 GLU H 46 27.674 19.930 48.247 1.00 0.00 O +ATOM 3929 OE2 GLU H 46 28.002 18.496 49.832 1.00 0.00 O +ATOM 0 H GLU H 46 22.319 20.650 48.240 1.00 0.00 H new +ATOM 0 HA GLU H 46 23.217 18.839 50.080 1.00 0.00 H new +ATOM 0 HB2 GLU H 46 24.802 18.893 48.369 1.00 0.00 H new +ATOM 0 HB3 GLU H 46 24.816 20.452 48.383 1.00 0.00 H new +ATOM 0 HG2 GLU H 46 26.002 20.512 50.333 1.00 0.00 H new +ATOM 0 HG3 GLU H 46 25.775 18.991 50.589 1.00 0.00 H new +ATOM 3936 N TRP H 47 22.979 20.406 51.924 1.00 0.00 N +ATOM 3937 CA TRP H 47 22.838 21.363 53.020 1.00 0.00 C +ATOM 3938 C TRP H 47 24.176 21.998 53.411 1.00 0.00 C +ATOM 3939 O TRP H 47 25.178 21.347 53.692 1.00 0.00 O +ATOM 3940 CB TRP H 47 22.195 20.637 54.214 1.00 0.00 C +ATOM 3941 CG TRP H 47 22.013 21.496 55.459 1.00 0.00 C +ATOM 3942 CD1 TRP H 47 20.975 22.379 55.577 1.00 0.00 C +ATOM 3943 CD2 TRP H 47 22.841 21.503 56.550 1.00 0.00 C +ATOM 3944 NE1 TRP H 47 21.152 22.954 56.738 1.00 0.00 N +ATOM 3945 CE2 TRP H 47 22.238 22.471 57.352 1.00 0.00 C +ATOM 3946 CE3 TRP H 47 23.997 20.852 56.977 1.00 0.00 C +ATOM 3947 CZ2 TRP H 47 22.777 22.805 58.596 1.00 0.00 C +ATOM 3948 CZ3 TRP H 47 24.543 21.184 58.219 1.00 0.00 C +ATOM 3949 CH2 TRP H 47 23.935 22.151 59.024 1.00 0.00 C +ATOM 0 H TRP H 47 22.905 19.585 52.169 1.00 0.00 H new +ATOM 0 HA TRP H 47 22.271 22.095 52.730 1.00 0.00 H new +ATOM 0 HB2 TRP H 47 21.329 20.297 53.941 1.00 0.00 H new +ATOM 0 HB3 TRP H 47 22.742 19.869 54.443 1.00 0.00 H new +ATOM 0 HD1 TRP H 47 20.292 22.536 54.965 1.00 0.00 H new +ATOM 0 HE1 TRP H 47 20.638 23.562 57.064 1.00 0.00 H new +ATOM 0 HE3 TRP H 47 24.399 20.206 56.443 1.00 0.00 H new +ATOM 0 HZ2 TRP H 47 22.373 23.451 59.130 1.00 0.00 H new +ATOM 0 HZ3 TRP H 47 25.316 20.759 58.512 1.00 0.00 H new +ATOM 0 HH2 TRP H 47 24.304 22.361 59.851 1.00 0.00 H new +ATOM 3960 N ILE H 48 24.168 23.326 53.419 1.00 0.00 N +ATOM 3961 CA ILE H 48 25.341 24.139 53.699 1.00 0.00 C +ATOM 3962 C ILE H 48 25.327 24.519 55.175 1.00 0.00 C +ATOM 3963 O ILE H 48 26.301 24.301 55.896 1.00 0.00 O +ATOM 3964 CB ILE H 48 25.296 25.397 52.773 1.00 0.00 C +ATOM 3965 CG1 ILE H 48 25.368 24.948 51.331 1.00 0.00 C +ATOM 3966 CG2 ILE H 48 26.433 26.355 53.075 1.00 0.00 C +ATOM 3967 CD1 ILE H 48 25.218 26.109 50.339 1.00 0.00 C +ATOM 0 H ILE H 48 23.462 23.789 53.257 1.00 0.00 H new +ATOM 0 HA ILE H 48 26.163 23.657 53.520 1.00 0.00 H new +ATOM 0 HB ILE H 48 24.465 25.870 52.936 1.00 0.00 H new +ATOM 0 HG12 ILE H 48 26.216 24.504 51.177 1.00 0.00 H new +ATOM 0 HG13 ILE H 48 24.671 24.294 51.165 1.00 0.00 H new +ATOM 0 HG21 ILE H 48 26.375 27.122 52.484 1.00 0.00 H new +ATOM 0 HG22 ILE H 48 26.371 26.651 53.996 1.00 0.00 H new +ATOM 0 HG23 ILE H 48 27.281 25.905 52.938 1.00 0.00 H new +ATOM 0 HD11 ILE H 48 25.271 25.769 49.432 1.00 0.00 H new +ATOM 0 HD12 ILE H 48 24.359 26.540 50.472 1.00 0.00 H new +ATOM 0 HD13 ILE H 48 25.929 26.753 50.484 1.00 0.00 H new +ATOM 3979 N GLY H 49 24.212 25.092 55.630 1.00 0.00 N +ATOM 3980 CA GLY H 49 24.096 25.500 57.013 1.00 0.00 C +ATOM 3981 C GLY H 49 22.934 26.442 57.243 1.00 0.00 C +ATOM 3982 O GLY H 49 22.271 26.892 56.302 1.00 0.00 O +ATOM 0 H GLY H 49 23.517 25.250 55.149 1.00 0.00 H new +ATOM 0 HA2 GLY H 49 23.987 24.714 57.571 1.00 0.00 H new +ATOM 0 HA3 GLY H 49 24.919 25.932 57.290 1.00 0.00 H new +ATOM 3986 N TYR H 50 22.698 26.739 58.527 1.00 0.00 N +ATOM 3987 CA TYR H 50 21.659 27.686 58.882 1.00 0.00 C +ATOM 3988 C TYR H 50 22.072 28.724 59.915 1.00 0.00 C +ATOM 3989 O TYR H 50 23.048 28.560 60.647 1.00 0.00 O +ATOM 3990 CB TYR H 50 20.400 26.927 59.379 1.00 0.00 C +ATOM 3991 CG TYR H 50 20.349 26.291 60.765 1.00 0.00 C +ATOM 3992 CD1 TYR H 50 20.151 27.100 61.894 1.00 0.00 C +ATOM 3993 CD2 TYR H 50 20.463 24.902 60.919 1.00 0.00 C +ATOM 3994 CE1 TYR H 50 20.069 26.543 63.169 1.00 0.00 C +ATOM 3995 CE2 TYR H 50 20.377 24.333 62.200 1.00 0.00 C +ATOM 3996 CZ TYR H 50 20.182 25.161 63.316 1.00 0.00 C +ATOM 3997 OH TYR H 50 20.115 24.621 64.587 1.00 0.00 O +ATOM 0 H TYR H 50 23.127 26.403 59.193 1.00 0.00 H new +ATOM 0 HA TYR H 50 21.469 28.181 58.070 1.00 0.00 H new +ATOM 0 HB2 TYR H 50 19.657 27.548 59.326 1.00 0.00 H new +ATOM 0 HB3 TYR H 50 20.225 26.220 58.738 1.00 0.00 H new +ATOM 0 HD1 TYR H 50 20.073 28.021 61.790 1.00 0.00 H new +ATOM 0 HD2 TYR H 50 20.595 24.359 60.175 1.00 0.00 H new +ATOM 0 HE1 TYR H 50 19.940 27.086 63.913 1.00 0.00 H new +ATOM 0 HE2 TYR H 50 20.449 23.412 62.308 1.00 0.00 H new +ATOM 0 HH TYR H 50 20.195 23.786 64.541 1.00 0.00 H new +ATOM 4007 N ILE H 51 21.279 29.801 59.953 1.00 0.00 N +ATOM 4008 CA ILE H 51 21.436 30.883 60.913 1.00 0.00 C +ATOM 4009 C ILE H 51 20.136 31.197 61.658 1.00 0.00 C +ATOM 4010 O ILE H 51 19.036 31.052 61.124 1.00 0.00 O +ATOM 4011 CB ILE H 51 21.985 32.162 60.175 1.00 0.00 C +ATOM 4012 CG1 ILE H 51 22.128 33.299 61.185 1.00 0.00 C +ATOM 4013 CG2 ILE H 51 21.067 32.575 59.015 1.00 0.00 C +ATOM 4014 CD1 ILE H 51 23.304 34.241 60.938 1.00 0.00 C +ATOM 0 H ILE H 51 20.624 29.919 59.408 1.00 0.00 H new +ATOM 0 HA ILE H 51 22.074 30.597 61.585 1.00 0.00 H new +ATOM 0 HB ILE H 51 22.853 31.957 59.794 1.00 0.00 H new +ATOM 0 HG12 ILE H 51 21.309 33.819 61.184 1.00 0.00 H new +ATOM 0 HG13 ILE H 51 22.219 32.916 62.071 1.00 0.00 H new +ATOM 0 HG21 ILE H 51 21.429 33.363 58.580 1.00 0.00 H new +ATOM 0 HG22 ILE H 51 21.010 31.850 58.373 1.00 0.00 H new +ATOM 0 HG23 ILE H 51 20.182 32.773 59.358 1.00 0.00 H new +ATOM 0 HD11 ILE H 51 23.318 34.928 61.623 1.00 0.00 H new +ATOM 0 HD12 ILE H 51 24.133 33.739 60.968 1.00 0.00 H new +ATOM 0 HD13 ILE H 51 23.209 34.656 60.066 1.00 0.00 H new +ATOM 4026 N SER H 52 20.264 31.579 62.936 1.00 0.00 N +ATOM 4027 CA SER H 52 19.139 32.054 63.729 1.00 0.00 C +ATOM 4028 C SER H 52 19.182 33.574 63.790 1.00 0.00 C +ATOM 4029 O SER H 52 20.114 34.148 64.349 1.00 0.00 O +ATOM 4030 CB SER H 52 19.189 31.548 65.141 1.00 0.00 C +ATOM 4031 OG SER H 52 18.566 30.291 65.284 1.00 0.00 O +ATOM 0 H SER H 52 21.011 31.567 63.362 1.00 0.00 H new +ATOM 0 HA SER H 52 18.329 31.728 63.306 1.00 0.00 H new +ATOM 0 HB2 SER H 52 20.114 31.482 65.426 1.00 0.00 H new +ATOM 0 HB3 SER H 52 18.757 32.189 65.727 1.00 0.00 H new +ATOM 0 HG SER H 52 18.616 30.043 66.085 1.00 0.00 H new +ATOM 4037 N PRO H 52A 18.229 34.286 63.196 1.00 0.00 N +ATOM 4038 CA PRO H 52A 17.911 35.670 63.534 1.00 0.00 C +ATOM 4039 C PRO H 52A 17.440 35.768 64.979 1.00 0.00 C +ATOM 4040 O PRO H 52A 16.527 35.060 65.418 1.00 0.00 O +ATOM 4041 CB PRO H 52A 16.854 36.061 62.558 1.00 0.00 C +ATOM 4042 CG PRO H 52A 16.981 35.059 61.411 1.00 0.00 C +ATOM 4043 CD PRO H 52A 17.422 33.787 62.091 1.00 0.00 C +ATOM 0 HA PRO H 52A 18.676 36.264 63.474 1.00 0.00 H new +ATOM 0 HB2 PRO H 52A 15.973 36.023 62.961 1.00 0.00 H new +ATOM 0 HB3 PRO H 52A 16.984 36.970 62.246 1.00 0.00 H new +ATOM 0 HG2 PRO H 52A 16.138 34.940 60.947 1.00 0.00 H new +ATOM 0 HG3 PRO H 52A 17.629 35.353 60.752 1.00 0.00 H new +ATOM 0 HD2 PRO H 52A 16.667 33.263 62.402 1.00 0.00 H new +ATOM 0 HD3 PRO H 52A 17.936 33.219 61.496 1.00 0.00 H new +ATOM 4051 N GLY H 53 18.089 36.649 65.730 1.00 0.00 N +ATOM 4052 CA GLY H 53 17.764 36.845 67.136 1.00 0.00 C +ATOM 4053 C GLY H 53 18.913 36.308 67.962 1.00 0.00 C +ATOM 4054 O GLY H 53 19.787 37.025 68.456 1.00 0.00 O +ATOM 0 H GLY H 53 18.727 37.148 65.441 1.00 0.00 H new +ATOM 0 HA2 GLY H 53 17.623 37.786 67.323 1.00 0.00 H new +ATOM 0 HA3 GLY H 53 16.941 36.384 67.361 1.00 0.00 H new +ATOM 4058 N ASN H 54 18.862 34.980 67.965 1.00 0.00 N +ATOM 4059 CA ASN H 54 19.812 34.102 68.616 1.00 0.00 C +ATOM 4060 C ASN H 54 21.260 34.300 68.210 1.00 0.00 C +ATOM 4061 O ASN H 54 22.188 34.356 69.020 1.00 0.00 O +ATOM 4062 CB ASN H 54 19.434 32.694 68.297 1.00 0.00 C +ATOM 4063 CG ASN H 54 19.038 31.825 69.448 1.00 0.00 C +ATOM 4064 OD1 ASN H 54 19.439 30.671 69.498 1.00 0.00 O +ATOM 4065 ND2 ASN H 54 18.232 32.328 70.371 1.00 0.00 N +ATOM 0 H ASN H 54 18.236 34.548 67.564 1.00 0.00 H new +ATOM 0 HA ASN H 54 19.766 34.312 69.562 1.00 0.00 H new +ATOM 0 HB2 ASN H 54 18.698 32.714 67.666 1.00 0.00 H new +ATOM 0 HB3 ASN H 54 20.183 32.275 67.845 1.00 0.00 H new +ATOM 0 HD21 ASN H 54 17.975 31.839 71.030 1.00 0.00 H new +ATOM 0 HD22 ASN H 54 17.965 33.143 70.311 1.00 0.00 H new +ATOM 4072 N GLY H 55 21.385 34.361 66.884 1.00 0.00 N +ATOM 4073 CA GLY H 55 22.666 34.446 66.230 1.00 0.00 C +ATOM 4074 C GLY H 55 23.229 33.050 66.005 1.00 0.00 C +ATOM 4075 O GLY H 55 24.268 32.967 65.347 1.00 0.00 O +ATOM 0 H GLY H 55 20.716 34.353 66.343 1.00 0.00 H new +ATOM 0 HA2 GLY H 55 22.574 34.907 65.381 1.00 0.00 H new +ATOM 0 HA3 GLY H 55 23.280 34.967 66.771 1.00 0.00 H new +ATOM 4079 N ASP H 56 22.605 31.947 66.482 1.00 0.00 N +ATOM 4080 CA ASP H 56 23.212 30.638 66.306 1.00 0.00 C +ATOM 4081 C ASP H 56 23.268 30.155 64.860 1.00 0.00 C +ATOM 4082 O ASP H 56 22.300 30.107 64.097 1.00 0.00 O +ATOM 4083 CB ASP H 56 22.508 29.542 67.104 1.00 0.00 C +ATOM 4084 CG ASP H 56 23.506 28.489 67.575 1.00 0.00 C +ATOM 4085 OD1 ASP H 56 23.946 27.642 66.807 1.00 0.00 O +ATOM 4086 OD2 ASP H 56 23.868 28.498 68.737 1.00 0.00 O +ATOM 0 H ASP H 56 21.852 31.949 66.897 1.00 0.00 H new +ATOM 0 HA ASP H 56 24.114 30.781 66.632 1.00 0.00 H new +ATOM 0 HB2 ASP H 56 22.058 29.932 67.869 1.00 0.00 H new +ATOM 0 HB3 ASP H 56 21.825 29.124 66.556 1.00 0.00 H new +ATOM 4091 N ILE H 57 24.521 29.823 64.542 1.00 0.00 N +ATOM 4092 CA ILE H 57 24.896 29.293 63.255 1.00 0.00 C +ATOM 4093 C ILE H 57 25.418 27.869 63.396 1.00 0.00 C +ATOM 4094 O ILE H 57 26.226 27.519 64.259 1.00 0.00 O +ATOM 4095 CB ILE H 57 25.965 30.218 62.644 1.00 0.00 C +ATOM 4096 CG1 ILE H 57 25.413 31.618 62.444 1.00 0.00 C +ATOM 4097 CG2 ILE H 57 26.366 29.698 61.282 1.00 0.00 C +ATOM 4098 CD1 ILE H 57 26.485 32.681 62.157 1.00 0.00 C +ATOM 0 H ILE H 57 25.181 29.905 65.087 1.00 0.00 H new +ATOM 0 HA ILE H 57 24.123 29.260 62.669 1.00 0.00 H new +ATOM 0 HB ILE H 57 26.721 30.239 63.251 1.00 0.00 H new +ATOM 0 HG12 ILE H 57 24.781 31.604 61.709 1.00 0.00 H new +ATOM 0 HG13 ILE H 57 24.919 31.877 63.238 1.00 0.00 H new +ATOM 0 HG21 ILE H 57 27.039 30.281 60.898 1.00 0.00 H new +ATOM 0 HG22 ILE H 57 26.727 28.802 61.371 1.00 0.00 H new +ATOM 0 HG23 ILE H 57 25.589 29.676 60.702 1.00 0.00 H new +ATOM 0 HD11 ILE H 57 26.061 33.546 62.041 1.00 0.00 H new +ATOM 0 HD12 ILE H 57 27.106 32.723 62.901 1.00 0.00 H new +ATOM 0 HD13 ILE H 57 26.966 32.446 61.348 1.00 0.00 H new +ATOM 4110 N LYS H 58 24.877 27.033 62.512 1.00 0.00 N +ATOM 4111 CA LYS H 58 25.335 25.662 62.334 1.00 0.00 C +ATOM 4112 C LYS H 58 25.842 25.500 60.893 1.00 0.00 C +ATOM 4113 O LYS H 58 25.262 26.057 59.957 1.00 0.00 O +ATOM 4114 CB LYS H 58 24.185 24.693 62.590 1.00 0.00 C +ATOM 4115 CG LYS H 58 23.586 24.727 63.991 1.00 0.00 C +ATOM 4116 CD LYS H 58 24.542 24.240 65.066 1.00 0.00 C +ATOM 4117 CE LYS H 58 23.765 24.145 66.367 1.00 0.00 C +ATOM 4118 NZ LYS H 58 24.586 23.592 67.427 1.00 0.00 N +ATOM 0 H LYS H 58 24.226 27.251 61.994 1.00 0.00 H new +ATOM 0 HA LYS H 58 26.049 25.468 62.961 1.00 0.00 H new +ATOM 0 HB2 LYS H 58 23.480 24.879 61.951 1.00 0.00 H new +ATOM 0 HB3 LYS H 58 24.498 23.792 62.413 1.00 0.00 H new +ATOM 0 HG2 LYS H 58 23.313 25.635 64.197 1.00 0.00 H new +ATOM 0 HG3 LYS H 58 22.785 24.179 64.007 1.00 0.00 H new +ATOM 0 HD2 LYS H 58 24.912 23.376 64.827 1.00 0.00 H new +ATOM 0 HD3 LYS H 58 25.289 24.852 65.160 1.00 0.00 H new +ATOM 0 HE2 LYS H 58 23.450 25.026 66.624 1.00 0.00 H new +ATOM 0 HE3 LYS H 58 22.980 23.589 66.239 1.00 0.00 H new +ATOM 0 HZ1 LYS H 58 24.110 23.546 68.178 1.00 0.00 H new +ATOM 0 HZ2 LYS H 58 24.857 22.776 67.198 1.00 0.00 H new +ATOM 0 HZ3 LYS H 58 25.295 24.114 67.557 1.00 0.00 H new +ATOM 4132 N TYR H 59 26.952 24.783 60.698 1.00 0.00 N +ATOM 4133 CA TYR H 59 27.494 24.524 59.371 1.00 0.00 C +ATOM 4134 C TYR H 59 27.710 23.052 59.130 1.00 0.00 C +ATOM 4135 O TYR H 59 27.886 22.236 60.034 1.00 0.00 O +ATOM 4136 CB TYR H 59 28.869 25.102 59.102 1.00 0.00 C +ATOM 4137 CG TYR H 59 28.956 26.598 59.016 1.00 0.00 C +ATOM 4138 CD1 TYR H 59 28.669 27.247 57.817 1.00 0.00 C +ATOM 4139 CD2 TYR H 59 29.306 27.315 60.156 1.00 0.00 C +ATOM 4140 CE1 TYR H 59 28.714 28.635 57.766 1.00 0.00 C +ATOM 4141 CE2 TYR H 59 29.351 28.700 60.107 1.00 0.00 C +ATOM 4142 CZ TYR H 59 29.054 29.345 58.911 1.00 0.00 C +ATOM 4143 OH TYR H 59 29.061 30.715 58.878 1.00 0.00 O +ATOM 0 H TYR H 59 27.410 24.434 61.337 1.00 0.00 H new +ATOM 0 HA TYR H 59 26.824 24.937 58.804 1.00 0.00 H new +ATOM 0 HB2 TYR H 59 29.468 24.802 59.803 1.00 0.00 H new +ATOM 0 HB3 TYR H 59 29.198 24.729 58.269 1.00 0.00 H new +ATOM 0 HD1 TYR H 59 28.449 26.756 57.058 1.00 0.00 H new +ATOM 0 HD2 TYR H 59 29.509 26.868 60.946 1.00 0.00 H new +ATOM 0 HE1 TYR H 59 28.519 29.083 56.975 1.00 0.00 H new +ATOM 0 HE2 TYR H 59 29.577 29.191 60.864 1.00 0.00 H new +ATOM 0 HH TYR H 59 29.282 31.013 59.632 1.00 0.00 H new +ATOM 4153 N ASN H 60 27.745 22.768 57.833 1.00 0.00 N +ATOM 4154 CA ASN H 60 28.157 21.480 57.324 1.00 0.00 C +ATOM 4155 C ASN H 60 29.670 21.603 57.428 1.00 0.00 C +ATOM 4156 O ASN H 60 30.230 22.648 57.083 1.00 0.00 O +ATOM 4157 CB ASN H 60 27.688 21.373 55.881 1.00 0.00 C +ATOM 4158 CG ASN H 60 28.072 20.120 55.120 1.00 0.00 C +ATOM 4159 OD1 ASN H 60 29.212 19.666 55.117 1.00 0.00 O +ATOM 4160 ND2 ASN H 60 27.098 19.535 54.446 1.00 0.00 N +ATOM 0 H ASN H 60 27.526 23.330 57.220 1.00 0.00 H new +ATOM 0 HA ASN H 60 27.810 20.698 57.782 1.00 0.00 H new +ATOM 0 HB2 ASN H 60 26.721 21.445 55.873 1.00 0.00 H new +ATOM 0 HB3 ASN H 60 28.034 22.138 55.395 1.00 0.00 H new +ATOM 0 HD21 ASN H 60 27.257 18.821 53.993 1.00 0.00 H new +ATOM 0 HD22 ASN H 60 26.305 19.868 54.460 1.00 0.00 H new +ATOM 4167 N GLU H 61 30.346 20.569 57.927 1.00 0.00 N +ATOM 4168 CA GLU H 61 31.800 20.589 58.078 1.00 0.00 C +ATOM 4169 C GLU H 61 32.574 20.905 56.798 1.00 0.00 C +ATOM 4170 O GLU H 61 33.586 21.611 56.832 1.00 0.00 O +ATOM 4171 CB GLU H 61 32.245 19.240 58.650 1.00 0.00 C +ATOM 4172 CG GLU H 61 31.680 17.987 57.958 1.00 0.00 C +ATOM 4173 CD GLU H 61 31.907 16.656 58.680 1.00 0.00 C +ATOM 4174 OE1 GLU H 61 32.222 16.641 59.876 1.00 0.00 O +ATOM 4175 OE2 GLU H 61 31.749 15.619 58.033 1.00 0.00 O +ATOM 0 H GLU H 61 29.975 19.838 58.187 1.00 0.00 H new +ATOM 0 HA GLU H 61 32.010 21.320 58.680 1.00 0.00 H new +ATOM 0 HB2 GLU H 61 33.213 19.198 58.613 1.00 0.00 H new +ATOM 0 HB3 GLU H 61 31.995 19.209 59.587 1.00 0.00 H new +ATOM 0 HG2 GLU H 61 30.725 18.110 57.837 1.00 0.00 H new +ATOM 0 HG3 GLU H 61 32.072 17.925 57.073 1.00 0.00 H new +ATOM 4182 N LYS H 62 32.030 20.432 55.662 1.00 0.00 N +ATOM 4183 CA LYS H 62 32.552 20.675 54.318 1.00 0.00 C +ATOM 4184 C LYS H 62 32.547 22.150 53.933 1.00 0.00 C +ATOM 4185 O LYS H 62 33.428 22.613 53.205 1.00 0.00 O +ATOM 4186 CB LYS H 62 31.709 19.855 53.337 1.00 0.00 C +ATOM 4187 CG LYS H 62 31.993 19.991 51.859 1.00 0.00 C +ATOM 4188 CD LYS H 62 31.190 18.948 51.094 1.00 0.00 C +ATOM 4189 CE LYS H 62 31.475 19.062 49.589 1.00 0.00 C +ATOM 4190 NZ LYS H 62 30.819 17.993 48.858 1.00 0.00 N +ATOM 0 H LYS H 62 31.322 19.944 55.661 1.00 0.00 H new +ATOM 0 HA LYS H 62 33.483 20.403 54.291 1.00 0.00 H new +ATOM 0 HB2 LYS H 62 31.808 18.919 53.572 1.00 0.00 H new +ATOM 0 HB3 LYS H 62 30.778 20.087 53.482 1.00 0.00 H new +ATOM 0 HG2 LYS H 62 31.759 20.882 51.555 1.00 0.00 H new +ATOM 0 HG3 LYS H 62 32.941 19.873 51.689 1.00 0.00 H new +ATOM 0 HD2 LYS H 62 31.419 18.059 51.407 1.00 0.00 H new +ATOM 0 HD3 LYS H 62 30.243 19.072 51.261 1.00 0.00 H new +ATOM 0 HE2 LYS H 62 31.166 19.921 49.261 1.00 0.00 H new +ATOM 0 HE3 LYS H 62 32.432 19.027 49.433 1.00 0.00 H new +ATOM 0 HZ1 LYS H 62 30.947 18.108 47.985 1.00 0.00 H new +ATOM 0 HZ2 LYS H 62 31.161 17.210 49.107 1.00 0.00 H new +ATOM 0 HZ3 LYS H 62 29.947 18.005 49.034 1.00 0.00 H new +ATOM 4204 N PHE H 63 31.552 22.882 54.449 1.00 0.00 N +ATOM 4205 CA PHE H 63 31.385 24.296 54.163 1.00 0.00 C +ATOM 4206 C PHE H 63 31.906 25.273 55.202 1.00 0.00 C +ATOM 4207 O PHE H 63 31.830 26.483 54.970 1.00 0.00 O +ATOM 4208 CB PHE H 63 29.912 24.589 53.927 1.00 0.00 C +ATOM 4209 CG PHE H 63 29.472 23.981 52.612 1.00 0.00 C +ATOM 4210 CD1 PHE H 63 29.778 24.644 51.414 1.00 0.00 C +ATOM 4211 CD2 PHE H 63 28.803 22.750 52.605 1.00 0.00 C +ATOM 4212 CE1 PHE H 63 29.413 24.059 50.196 1.00 0.00 C +ATOM 4213 CE2 PHE H 63 28.442 22.175 51.385 1.00 0.00 C +ATOM 4214 CZ PHE H 63 28.747 22.825 50.182 1.00 0.00 C +ATOM 0 H PHE H 63 30.955 22.561 54.978 1.00 0.00 H new +ATOM 0 HA PHE H 63 31.937 24.444 53.379 1.00 0.00 H new +ATOM 0 HB2 PHE H 63 29.381 24.227 54.654 1.00 0.00 H new +ATOM 0 HB3 PHE H 63 29.762 25.547 53.916 1.00 0.00 H new +ATOM 0 HD1 PHE H 63 30.218 25.463 51.429 1.00 0.00 H new +ATOM 0 HD2 PHE H 63 28.601 22.320 53.405 1.00 0.00 H new +ATOM 0 HE1 PHE H 63 29.612 24.489 49.396 1.00 0.00 H new +ATOM 0 HE2 PHE H 63 27.998 21.358 51.371 1.00 0.00 H new +ATOM 0 HZ PHE H 63 28.507 22.437 49.372 1.00 0.00 H new +ATOM 4224 N LYS H 64 32.438 24.790 56.344 1.00 0.00 N +ATOM 4225 CA LYS H 64 33.015 25.668 57.359 1.00 0.00 C +ATOM 4226 C LYS H 64 34.241 26.350 56.779 1.00 0.00 C +ATOM 4227 O LYS H 64 35.159 25.682 56.299 1.00 0.00 O +ATOM 4228 CB LYS H 64 33.442 24.885 58.601 1.00 0.00 C +ATOM 4229 CG LYS H 64 32.349 24.659 59.636 1.00 0.00 C +ATOM 4230 CD LYS H 64 32.844 23.848 60.831 1.00 0.00 C +ATOM 4231 CE LYS H 64 31.680 23.553 61.775 1.00 0.00 C +ATOM 4232 NZ LYS H 64 32.133 22.843 62.957 1.00 0.00 N +ATOM 0 H LYS H 64 32.470 23.953 56.541 1.00 0.00 H new +ATOM 0 HA LYS H 64 32.340 26.315 57.617 1.00 0.00 H new +ATOM 0 HB2 LYS H 64 33.784 24.022 58.319 1.00 0.00 H new +ATOM 0 HB3 LYS H 64 34.176 25.356 59.025 1.00 0.00 H new +ATOM 0 HG2 LYS H 64 32.016 25.516 59.945 1.00 0.00 H new +ATOM 0 HG3 LYS H 64 31.603 24.198 59.221 1.00 0.00 H new +ATOM 0 HD2 LYS H 64 33.242 23.018 60.526 1.00 0.00 H new +ATOM 0 HD3 LYS H 64 33.536 24.339 61.301 1.00 0.00 H new +ATOM 0 HE2 LYS H 64 31.253 24.384 62.037 1.00 0.00 H new +ATOM 0 HE3 LYS H 64 31.011 23.024 61.313 1.00 0.00 H new +ATOM 0 HZ1 LYS H 64 31.439 22.682 63.491 1.00 0.00 H new +ATOM 0 HZ2 LYS H 64 32.506 22.072 62.716 1.00 0.00 H new +ATOM 0 HZ3 LYS H 64 32.732 23.339 63.390 1.00 0.00 H new +ATOM 4246 N GLY H 65 34.230 27.688 56.748 1.00 0.00 N +ATOM 4247 CA GLY H 65 35.351 28.446 56.199 1.00 0.00 C +ATOM 4248 C GLY H 65 35.125 28.825 54.737 1.00 0.00 C +ATOM 4249 O GLY H 65 35.670 29.807 54.227 1.00 0.00 O +ATOM 0 H GLY H 65 33.582 28.171 57.041 1.00 0.00 H new +ATOM 0 HA2 GLY H 65 35.484 29.251 56.724 1.00 0.00 H new +ATOM 0 HA3 GLY H 65 36.163 27.921 56.274 1.00 0.00 H new +ATOM 4253 N LYS H 66 34.323 27.985 54.072 1.00 0.00 N +ATOM 4254 CA LYS H 66 33.875 28.159 52.704 1.00 0.00 C +ATOM 4255 C LYS H 66 32.710 29.140 52.632 1.00 0.00 C +ATOM 4256 O LYS H 66 32.682 30.041 51.795 1.00 0.00 O +ATOM 4257 CB LYS H 66 33.441 26.809 52.165 1.00 0.00 C +ATOM 4258 CG LYS H 66 33.067 26.817 50.696 1.00 0.00 C +ATOM 4259 CD LYS H 66 34.368 27.022 49.966 1.00 0.00 C +ATOM 4260 CE LYS H 66 34.047 27.420 48.573 1.00 0.00 C +ATOM 4261 NZ LYS H 66 35.285 27.653 47.863 1.00 0.00 N +ATOM 0 H LYS H 66 34.016 27.267 54.432 1.00 0.00 H new +ATOM 0 HA LYS H 66 34.603 28.519 52.173 1.00 0.00 H new +ATOM 0 HB2 LYS H 66 34.159 26.171 52.302 1.00 0.00 H new +ATOM 0 HB3 LYS H 66 32.681 26.496 52.680 1.00 0.00 H new +ATOM 0 HG2 LYS H 66 32.646 25.983 50.436 1.00 0.00 H new +ATOM 0 HG3 LYS H 66 32.437 27.527 50.498 1.00 0.00 H new +ATOM 0 HD2 LYS H 66 34.898 27.707 50.402 1.00 0.00 H new +ATOM 0 HD3 LYS H 66 34.895 26.208 49.974 1.00 0.00 H new +ATOM 0 HE2 LYS H 66 33.533 26.724 48.134 1.00 0.00 H new +ATOM 0 HE3 LYS H 66 33.501 28.222 48.569 1.00 0.00 H new +ATOM 0 HZ1 LYS H 66 35.144 27.577 46.987 1.00 0.00 H new +ATOM 0 HZ2 LYS H 66 35.583 28.472 48.045 1.00 0.00 H new +ATOM 0 HZ3 LYS H 66 35.891 27.054 48.119 1.00 0.00 H new +ATOM 4275 N ALA H 67 31.748 28.954 53.540 1.00 0.00 N +ATOM 4276 CA ALA H 67 30.545 29.765 53.596 1.00 0.00 C +ATOM 4277 C ALA H 67 30.457 30.538 54.900 1.00 0.00 C +ATOM 4278 O ALA H 67 30.868 30.011 55.930 1.00 0.00 O +ATOM 4279 CB ALA H 67 29.330 28.860 53.461 1.00 0.00 C +ATOM 0 H ALA H 67 31.783 28.344 54.145 1.00 0.00 H new +ATOM 0 HA ALA H 67 30.573 30.406 52.869 1.00 0.00 H new +ATOM 0 HB1 ALA H 67 28.522 29.395 53.498 1.00 0.00 H new +ATOM 0 HB2 ALA H 67 29.368 28.391 52.613 1.00 0.00 H new +ATOM 0 HB3 ALA H 67 29.324 28.216 54.186 1.00 0.00 H new +ATOM 4285 N THR H 68 29.969 31.786 54.917 1.00 0.00 N +ATOM 4286 CA THR H 68 29.823 32.540 56.160 1.00 0.00 C +ATOM 4287 C THR H 68 28.407 33.083 56.251 1.00 0.00 C +ATOM 4288 O THR H 68 28.025 33.957 55.473 1.00 0.00 O +ATOM 4289 CB THR H 68 30.825 33.716 56.220 1.00 0.00 C +ATOM 4290 OG1 THR H 68 32.105 33.107 56.213 1.00 0.00 O +ATOM 4291 CG2 THR H 68 30.663 34.627 57.429 1.00 0.00 C +ATOM 0 H THR H 68 29.717 32.211 54.213 1.00 0.00 H new +ATOM 0 HA THR H 68 30.005 31.945 56.904 1.00 0.00 H new +ATOM 0 HB THR H 68 30.676 34.310 55.467 1.00 0.00 H new +ATOM 0 HG1 THR H 68 32.698 33.701 56.243 1.00 0.00 H new +ATOM 0 HG21 THR H 68 31.325 35.335 57.392 1.00 0.00 H new +ATOM 0 HG22 THR H 68 29.774 35.016 57.425 1.00 0.00 H new +ATOM 0 HG23 THR H 68 30.786 34.112 58.242 1.00 0.00 H new +ATOM 4299 N LEU H 69 27.605 32.603 57.209 1.00 0.00 N +ATOM 4300 CA LEU H 69 26.230 33.045 57.298 1.00 0.00 C +ATOM 4301 C LEU H 69 26.079 34.193 58.258 1.00 0.00 C +ATOM 4302 O LEU H 69 26.694 34.286 59.313 1.00 0.00 O +ATOM 4303 CB LEU H 69 25.362 31.860 57.700 1.00 0.00 C +ATOM 4304 CG LEU H 69 25.597 30.604 56.850 1.00 0.00 C +ATOM 4305 CD1 LEU H 69 24.626 29.524 57.257 1.00 0.00 C +ATOM 4306 CD2 LEU H 69 25.420 30.920 55.385 1.00 0.00 C +ATOM 0 H LEU H 69 27.843 32.029 57.804 1.00 0.00 H new +ATOM 0 HA LEU H 69 25.942 33.375 56.432 1.00 0.00 H new +ATOM 0 HB2 LEU H 69 25.531 31.647 58.631 1.00 0.00 H new +ATOM 0 HB3 LEU H 69 24.429 32.116 57.633 1.00 0.00 H new +ATOM 0 HG LEU H 69 26.505 30.294 56.996 1.00 0.00 H new +ATOM 0 HD11 LEU H 69 24.778 28.732 56.718 1.00 0.00 H new +ATOM 0 HD12 LEU H 69 24.757 29.307 58.193 1.00 0.00 H new +ATOM 0 HD13 LEU H 69 23.718 29.837 57.122 1.00 0.00 H new +ATOM 0 HD21 LEU H 69 25.571 30.118 54.860 1.00 0.00 H new +ATOM 0 HD22 LEU H 69 24.518 31.242 55.230 1.00 0.00 H new +ATOM 0 HD23 LEU H 69 26.057 31.603 55.122 1.00 0.00 H new +ATOM 4318 N THR H 70 25.287 35.123 57.767 1.00 0.00 N +ATOM 4319 CA THR H 70 24.947 36.362 58.439 1.00 0.00 C +ATOM 4320 C THR H 70 23.432 36.521 58.283 1.00 0.00 C +ATOM 4321 O THR H 70 22.750 35.801 57.541 1.00 0.00 O +ATOM 4322 CB THR H 70 25.766 37.510 57.754 1.00 0.00 C +ATOM 4323 OG1 THR H 70 27.025 37.429 58.407 1.00 0.00 O +ATOM 4324 CG2 THR H 70 25.222 38.933 57.848 1.00 0.00 C +ATOM 0 H THR H 70 24.914 35.048 56.996 1.00 0.00 H new +ATOM 0 HA THR H 70 25.166 36.379 59.384 1.00 0.00 H new +ATOM 0 HB THR H 70 25.759 37.367 56.795 1.00 0.00 H new +ATOM 0 HG1 THR H 70 27.539 38.017 58.098 1.00 0.00 H new +ATOM 0 HG21 THR H 70 25.821 39.540 57.386 1.00 0.00 H new +ATOM 0 HG22 THR H 70 24.344 38.972 57.438 1.00 0.00 H new +ATOM 0 HG23 THR H 70 25.155 39.193 58.780 1.00 0.00 H new +ATOM 4332 N ALA H 71 22.918 37.432 59.101 1.00 0.00 N +ATOM 4333 CA ALA H 71 21.528 37.834 59.096 1.00 0.00 C +ATOM 4334 C ALA H 71 21.516 39.266 59.598 1.00 0.00 C +ATOM 4335 O ALA H 71 22.341 39.689 60.417 1.00 0.00 O +ATOM 4336 CB ALA H 71 20.701 36.984 60.044 1.00 0.00 C +ATOM 0 H ALA H 71 23.388 37.844 59.692 1.00 0.00 H new +ATOM 0 HA ALA H 71 21.150 37.736 58.208 1.00 0.00 H new +ATOM 0 HB1 ALA H 71 19.777 37.277 60.019 1.00 0.00 H new +ATOM 0 HB2 ALA H 71 20.753 36.054 59.774 1.00 0.00 H new +ATOM 0 HB3 ALA H 71 21.045 37.078 60.946 1.00 0.00 H new +ATOM 4342 N ASP H 72 20.570 40.035 59.081 1.00 0.00 N +ATOM 4343 CA ASP H 72 20.448 41.422 59.462 1.00 0.00 C +ATOM 4344 C ASP H 72 18.988 41.580 59.835 1.00 0.00 C +ATOM 4345 O ASP H 72 18.111 41.621 58.969 1.00 0.00 O +ATOM 4346 CB ASP H 72 20.839 42.287 58.269 1.00 0.00 C +ATOM 4347 CG ASP H 72 21.001 43.755 58.615 1.00 0.00 C +ATOM 4348 OD1 ASP H 72 22.078 44.146 59.057 1.00 0.00 O +ATOM 4349 OD2 ASP H 72 20.050 44.505 58.436 1.00 0.00 O +ATOM 0 H ASP H 72 19.989 39.768 58.506 1.00 0.00 H new +ATOM 0 HA ASP H 72 21.021 41.688 60.198 1.00 0.00 H new +ATOM 0 HB2 ASP H 72 21.671 41.956 57.897 1.00 0.00 H new +ATOM 0 HB3 ASP H 72 20.164 42.197 57.578 1.00 0.00 H new +ATOM 4354 N LYS H 73 18.741 41.611 61.150 1.00 0.00 N +ATOM 4355 CA LYS H 73 17.395 41.743 61.690 1.00 0.00 C +ATOM 4356 C LYS H 73 16.696 43.011 61.218 1.00 0.00 C +ATOM 4357 O LYS H 73 15.519 42.945 60.854 1.00 0.00 O +ATOM 4358 CB LYS H 73 17.415 41.776 63.208 1.00 0.00 C +ATOM 4359 CG LYS H 73 18.065 40.612 63.929 1.00 0.00 C +ATOM 4360 CD LYS H 73 18.124 41.048 65.385 1.00 0.00 C +ATOM 4361 CE LYS H 73 18.926 40.093 66.251 1.00 0.00 C +ATOM 4362 NZ LYS H 73 19.066 40.626 67.593 1.00 0.00 N +ATOM 0 H LYS H 73 19.355 41.556 61.750 1.00 0.00 H new +ATOM 0 HA LYS H 73 16.910 40.968 61.366 1.00 0.00 H new +ATOM 0 HB2 LYS H 73 17.868 42.588 63.483 1.00 0.00 H new +ATOM 0 HB3 LYS H 73 16.498 41.844 63.517 1.00 0.00 H new +ATOM 0 HG2 LYS H 73 17.547 39.799 63.825 1.00 0.00 H new +ATOM 0 HG3 LYS H 73 18.951 40.430 63.579 1.00 0.00 H new +ATOM 0 HD2 LYS H 73 18.516 41.934 65.438 1.00 0.00 H new +ATOM 0 HD3 LYS H 73 17.222 41.116 65.735 1.00 0.00 H new +ATOM 0 HE2 LYS H 73 18.486 39.229 66.284 1.00 0.00 H new +ATOM 0 HE3 LYS H 73 19.802 39.950 65.860 1.00 0.00 H new +ATOM 0 HZ1 LYS H 73 19.537 40.058 68.091 1.00 0.00 H new +ATOM 0 HZ2 LYS H 73 19.487 41.410 67.559 1.00 0.00 H new +ATOM 0 HZ3 LYS H 73 18.260 40.738 67.954 1.00 0.00 H new +ATOM 4376 N SER H 74 17.429 44.145 61.177 1.00 0.00 N +ATOM 4377 CA SER H 74 16.879 45.437 60.755 1.00 0.00 C +ATOM 4378 C SER H 74 16.299 45.458 59.347 1.00 0.00 C +ATOM 4379 O SER H 74 15.341 46.185 59.085 1.00 0.00 O +ATOM 4380 CB SER H 74 17.948 46.553 60.865 1.00 0.00 C +ATOM 4381 OG SER H 74 19.236 46.318 60.310 1.00 0.00 O +ATOM 0 H SER H 74 18.260 44.177 61.395 1.00 0.00 H new +ATOM 0 HA SER H 74 16.141 45.596 61.365 1.00 0.00 H new +ATOM 0 HB2 SER H 74 17.587 47.349 60.445 1.00 0.00 H new +ATOM 0 HB3 SER H 74 18.065 46.757 61.806 1.00 0.00 H new +ATOM 0 HG SER H 74 19.188 45.702 59.741 1.00 0.00 H new +ATOM 4387 N SER H 75 16.836 44.610 58.462 1.00 0.00 N +ATOM 4388 CA SER H 75 16.356 44.502 57.093 1.00 0.00 C +ATOM 4389 C SER H 75 15.715 43.159 56.770 1.00 0.00 C +ATOM 4390 O SER H 75 15.344 42.950 55.615 1.00 0.00 O +ATOM 4391 CB SER H 75 17.513 44.747 56.117 1.00 0.00 C +ATOM 4392 OG SER H 75 18.538 43.758 56.178 1.00 0.00 O +ATOM 0 H SER H 75 17.490 44.083 58.646 1.00 0.00 H new +ATOM 0 HA SER H 75 15.665 45.176 56.997 1.00 0.00 H new +ATOM 0 HB2 SER H 75 17.161 44.780 55.214 1.00 0.00 H new +ATOM 0 HB3 SER H 75 17.902 45.616 56.302 1.00 0.00 H new +ATOM 0 HG SER H 75 19.078 43.952 56.791 1.00 0.00 H new +ATOM 4398 N SER H 76 15.558 42.245 57.747 1.00 0.00 N +ATOM 4399 CA SER H 76 15.012 40.898 57.545 1.00 0.00 C +ATOM 4400 C SER H 76 15.700 40.135 56.402 1.00 0.00 C +ATOM 4401 O SER H 76 15.048 39.579 55.514 1.00 0.00 O +ATOM 4402 CB SER H 76 13.495 40.975 57.271 1.00 0.00 C +ATOM 4403 OG SER H 76 12.728 41.442 58.367 1.00 0.00 O +ATOM 0 H SER H 76 15.774 42.402 58.565 1.00 0.00 H new +ATOM 0 HA SER H 76 15.182 40.406 58.363 1.00 0.00 H new +ATOM 0 HB2 SER H 76 13.343 41.559 56.511 1.00 0.00 H new +ATOM 0 HB3 SER H 76 13.177 40.094 57.019 1.00 0.00 H new +ATOM 0 HG SER H 76 11.916 41.461 58.153 1.00 0.00 H new +ATOM 4409 N THR H 77 17.043 40.100 56.402 1.00 0.00 N +ATOM 4410 CA THR H 77 17.790 39.478 55.316 1.00 0.00 C +ATOM 4411 C THR H 77 18.967 38.623 55.752 1.00 0.00 C +ATOM 4412 O THR H 77 19.917 39.098 56.375 1.00 0.00 O +ATOM 4413 CB THR H 77 18.306 40.563 54.353 1.00 0.00 C +ATOM 4414 OG1 THR H 77 17.161 41.282 53.923 1.00 0.00 O +ATOM 4415 CG2 THR H 77 19.033 40.007 53.128 1.00 0.00 C +ATOM 0 H THR H 77 17.533 40.433 57.026 1.00 0.00 H new +ATOM 0 HA THR H 77 17.160 38.878 54.887 1.00 0.00 H new +ATOM 0 HB THR H 77 18.956 41.111 54.820 1.00 0.00 H new +ATOM 0 HG1 THR H 77 17.251 41.496 53.116 1.00 0.00 H new +ATOM 0 HG21 THR H 77 19.330 40.741 52.567 1.00 0.00 H new +ATOM 0 HG22 THR H 77 19.801 39.489 53.415 1.00 0.00 H new +ATOM 0 HG23 THR H 77 18.430 39.439 52.624 1.00 0.00 H new +ATOM 4423 N ALA H 78 18.903 37.348 55.372 1.00 0.00 N +ATOM 4424 CA ALA H 78 19.997 36.423 55.608 1.00 0.00 C +ATOM 4425 C ALA H 78 20.983 36.479 54.456 1.00 0.00 C +ATOM 4426 O ALA H 78 20.595 36.636 53.302 1.00 0.00 O +ATOM 4427 CB ALA H 78 19.496 34.996 55.711 1.00 0.00 C +ATOM 0 H ALA H 78 18.225 37.001 54.972 1.00 0.00 H new +ATOM 0 HA ALA H 78 20.420 36.684 56.441 1.00 0.00 H new +ATOM 0 HB1 ALA H 78 20.245 34.400 55.868 1.00 0.00 H new +ATOM 0 HB2 ALA H 78 18.868 34.926 56.447 1.00 0.00 H new +ATOM 0 HB3 ALA H 78 19.054 34.748 54.884 1.00 0.00 H new +ATOM 4433 N TYR H 79 22.273 36.390 54.765 1.00 0.00 N +ATOM 4434 CA TYR H 79 23.317 36.394 53.762 1.00 0.00 C +ATOM 4435 C TYR H 79 24.196 35.181 53.910 1.00 0.00 C +ATOM 4436 O TYR H 79 24.324 34.566 54.965 1.00 0.00 O +ATOM 4437 CB TYR H 79 24.260 37.583 53.861 1.00 0.00 C +ATOM 4438 CG TYR H 79 23.582 38.926 53.723 1.00 0.00 C +ATOM 4439 CD1 TYR H 79 23.048 39.536 54.867 1.00 0.00 C +ATOM 4440 CD2 TYR H 79 23.500 39.538 52.471 1.00 0.00 C +ATOM 4441 CE1 TYR H 79 22.419 40.775 54.756 1.00 0.00 C +ATOM 4442 CE2 TYR H 79 22.872 40.779 52.368 1.00 0.00 C +ATOM 4443 CZ TYR H 79 22.336 41.392 53.506 1.00 0.00 C +ATOM 4444 OH TYR H 79 21.712 42.622 53.396 1.00 0.00 O +ATOM 0 H TYR H 79 22.564 36.325 55.572 1.00 0.00 H new +ATOM 0 HA TYR H 79 22.841 36.420 52.917 1.00 0.00 H new +ATOM 0 HB2 TYR H 79 24.717 37.550 54.716 1.00 0.00 H new +ATOM 0 HB3 TYR H 79 24.939 37.503 53.173 1.00 0.00 H new +ATOM 0 HD1 TYR H 79 23.113 39.117 55.695 1.00 0.00 H new +ATOM 0 HD2 TYR H 79 23.858 39.125 51.718 1.00 0.00 H new +ATOM 0 HE1 TYR H 79 22.058 41.187 55.508 1.00 0.00 H new +ATOM 0 HE2 TYR H 79 22.809 41.200 51.541 1.00 0.00 H new +ATOM 0 HH TYR H 79 21.733 42.877 52.596 1.00 0.00 H new +ATOM 4454 N MET H 80 24.789 34.865 52.772 1.00 0.00 N +ATOM 4455 CA MET H 80 25.792 33.838 52.704 1.00 0.00 C +ATOM 4456 C MET H 80 26.914 34.418 51.882 1.00 0.00 C +ATOM 4457 O MET H 80 26.717 34.950 50.791 1.00 0.00 O +ATOM 4458 CB MET H 80 25.273 32.584 52.022 1.00 0.00 C +ATOM 4459 CG MET H 80 26.384 31.556 51.847 1.00 0.00 C +ATOM 4460 SD MET H 80 25.777 29.956 51.286 1.00 0.00 S +ATOM 4461 CE MET H 80 25.291 30.441 49.650 1.00 0.00 C +ATOM 0 H MET H 80 24.617 35.244 52.019 1.00 0.00 H new +ATOM 0 HA MET H 80 26.070 33.580 53.597 1.00 0.00 H new +ATOM 0 HB2 MET H 80 24.553 32.201 52.547 1.00 0.00 H new +ATOM 0 HB3 MET H 80 24.901 32.813 51.156 1.00 0.00 H new +ATOM 0 HG2 MET H 80 27.032 31.893 51.209 1.00 0.00 H new +ATOM 0 HG3 MET H 80 26.849 31.443 52.691 1.00 0.00 H new +ATOM 0 HE1 MET H 80 25.638 29.803 49.007 1.00 0.00 H new +ATOM 0 HE2 MET H 80 24.323 30.463 49.593 1.00 0.00 H new +ATOM 0 HE3 MET H 80 25.646 31.322 49.454 1.00 0.00 H new +ATOM 4471 N GLN H 81 28.098 34.332 52.461 1.00 0.00 N +ATOM 4472 CA GLN H 81 29.288 34.720 51.751 1.00 0.00 C +ATOM 4473 C GLN H 81 30.004 33.437 51.349 1.00 0.00 C +ATOM 4474 O GLN H 81 30.092 32.502 52.144 1.00 0.00 O +ATOM 4475 CB GLN H 81 30.142 35.563 52.663 1.00 0.00 C +ATOM 4476 CG GLN H 81 31.414 36.077 52.004 1.00 0.00 C +ATOM 4477 CD GLN H 81 32.135 37.115 52.843 1.00 0.00 C +ATOM 4478 OE1 GLN H 81 31.550 37.794 53.687 1.00 0.00 O +ATOM 4479 NE2 GLN H 81 33.428 37.289 52.614 1.00 0.00 N +ATOM 0 H GLN H 81 28.229 34.051 53.263 1.00 0.00 H new +ATOM 0 HA GLN H 81 29.089 35.244 50.959 1.00 0.00 H new +ATOM 0 HB2 GLN H 81 29.620 36.319 52.975 1.00 0.00 H new +ATOM 0 HB3 GLN H 81 30.380 35.041 53.445 1.00 0.00 H new +ATOM 0 HG2 GLN H 81 32.011 35.331 51.838 1.00 0.00 H new +ATOM 0 HG3 GLN H 81 31.193 36.462 51.141 1.00 0.00 H new +ATOM 0 HE21 GLN H 81 33.828 36.810 52.022 1.00 0.00 H new +ATOM 0 HE22 GLN H 81 33.867 37.881 53.057 1.00 0.00 H new +ATOM 4488 N LEU H 82 30.453 33.327 50.094 1.00 0.00 N +ATOM 4489 CA LEU H 82 31.239 32.179 49.670 1.00 0.00 C +ATOM 4490 C LEU H 82 32.604 32.678 49.229 1.00 0.00 C +ATOM 4491 O LEU H 82 32.742 33.668 48.507 1.00 0.00 O +ATOM 4492 CB LEU H 82 30.540 31.450 48.538 1.00 0.00 C +ATOM 4493 CG LEU H 82 29.371 30.570 48.958 1.00 0.00 C +ATOM 4494 CD1 LEU H 82 28.631 30.085 47.726 1.00 0.00 C +ATOM 4495 CD2 LEU H 82 29.881 29.377 49.740 1.00 0.00 C +ATOM 0 H LEU H 82 30.310 33.910 49.478 1.00 0.00 H new +ATOM 0 HA LEU H 82 31.340 31.552 50.403 1.00 0.00 H new +ATOM 0 HB2 LEU H 82 30.219 32.106 47.899 1.00 0.00 H new +ATOM 0 HB3 LEU H 82 31.191 30.899 48.076 1.00 0.00 H new +ATOM 0 HG LEU H 82 28.769 31.087 49.516 1.00 0.00 H new +ATOM 0 HD11 LEU H 82 27.887 29.524 47.995 1.00 0.00 H new +ATOM 0 HD12 LEU H 82 28.298 30.847 47.228 1.00 0.00 H new +ATOM 0 HD13 LEU H 82 29.235 29.573 47.166 1.00 0.00 H new +ATOM 0 HD21 LEU H 82 29.133 28.820 50.005 1.00 0.00 H new +ATOM 0 HD22 LEU H 82 30.487 28.861 49.185 1.00 0.00 H new +ATOM 0 HD23 LEU H 82 30.350 29.685 50.531 1.00 0.00 H new +ATOM 4507 N ASN H 82A 33.622 31.940 49.683 1.00 0.00 N +ATOM 4508 CA ASN H 82A 35.012 32.373 49.567 1.00 0.00 C +ATOM 4509 C ASN H 82A 35.893 31.464 48.706 1.00 0.00 C +ATOM 4510 O ASN H 82A 35.518 30.310 48.487 1.00 0.00 O +ATOM 4511 CB ASN H 82A 35.569 32.481 50.997 1.00 0.00 C +ATOM 4512 CG ASN H 82A 34.664 33.266 51.955 1.00 0.00 C +ATOM 4513 OD1 ASN H 82A 34.179 32.746 52.964 1.00 0.00 O +ATOM 4514 ND2 ASN H 82A 34.376 34.529 51.640 1.00 0.00 N +ATOM 0 H ASN H 82A 33.523 31.176 50.066 1.00 0.00 H new +ATOM 0 HA ASN H 82A 35.027 33.225 49.103 1.00 0.00 H new +ATOM 0 HB2 ASN H 82A 35.704 31.588 51.351 1.00 0.00 H new +ATOM 0 HB3 ASN H 82A 36.440 32.908 50.965 1.00 0.00 H new +ATOM 0 HD21 ASN H 82A 33.849 34.988 52.141 1.00 0.00 H new +ATOM 0 HD22 ASN H 82A 34.717 34.885 50.936 1.00 0.00 H new +ATOM 4521 N SER H 82B 37.056 31.971 48.224 1.00 0.00 N +ATOM 4522 CA SER H 82B 38.017 31.252 47.378 1.00 0.00 C +ATOM 4523 C SER H 82B 37.361 30.361 46.337 1.00 0.00 C +ATOM 4524 O SER H 82B 37.461 29.126 46.337 1.00 0.00 O +ATOM 4525 CB SER H 82B 38.944 30.405 48.246 1.00 0.00 C +ATOM 4526 OG SER H 82B 39.826 31.237 48.980 1.00 0.00 O +ATOM 0 H SER H 82B 37.306 32.776 48.394 1.00 0.00 H new +ATOM 0 HA SER H 82B 38.516 31.932 46.899 1.00 0.00 H new +ATOM 0 HB2 SER H 82B 38.420 29.861 48.855 1.00 0.00 H new +ATOM 0 HB3 SER H 82B 39.453 29.796 47.688 1.00 0.00 H new +ATOM 0 HG SER H 82B 40.330 30.761 49.455 1.00 0.00 H new +ATOM 4532 N LEU H 82C 36.644 31.055 45.456 1.00 0.00 N +ATOM 4533 CA LEU H 82C 35.809 30.353 44.510 1.00 0.00 C +ATOM 4534 C LEU H 82C 36.498 29.572 43.402 1.00 0.00 C +ATOM 4535 O LEU H 82C 37.450 29.971 42.743 1.00 0.00 O +ATOM 4536 CB LEU H 82C 34.813 31.363 43.924 1.00 0.00 C +ATOM 4537 CG LEU H 82C 33.791 31.987 44.881 1.00 0.00 C +ATOM 4538 CD1 LEU H 82C 33.020 33.029 44.112 1.00 0.00 C +ATOM 4539 CD2 LEU H 82C 32.841 30.948 45.463 1.00 0.00 C +ATOM 0 H LEU H 82C 36.631 31.913 45.395 1.00 0.00 H new +ATOM 0 HA LEU H 82C 35.381 29.647 45.020 1.00 0.00 H new +ATOM 0 HB2 LEU H 82C 35.321 32.083 43.518 1.00 0.00 H new +ATOM 0 HB3 LEU H 82C 34.325 30.923 43.211 1.00 0.00 H new +ATOM 0 HG LEU H 82C 34.259 32.384 45.632 1.00 0.00 H new +ATOM 0 HD11 LEU H 82C 32.364 33.442 44.695 1.00 0.00 H new +ATOM 0 HD12 LEU H 82C 33.631 33.707 43.783 1.00 0.00 H new +ATOM 0 HD13 LEU H 82C 32.568 32.610 43.363 1.00 0.00 H new +ATOM 0 HD21 LEU H 82C 32.213 31.383 46.061 1.00 0.00 H new +ATOM 0 HD22 LEU H 82C 32.355 30.515 44.744 1.00 0.00 H new +ATOM 0 HD23 LEU H 82C 33.349 30.284 45.955 1.00 0.00 H new +ATOM 4551 N THR H 83 36.032 28.338 43.317 1.00 0.00 N +ATOM 4552 CA THR H 83 36.453 27.424 42.290 1.00 0.00 C +ATOM 4553 C THR H 83 35.175 27.077 41.533 1.00 0.00 C +ATOM 4554 O THR H 83 34.053 27.405 41.945 1.00 0.00 O +ATOM 4555 CB THR H 83 37.084 26.147 42.896 1.00 0.00 C +ATOM 4556 OG1 THR H 83 36.052 25.472 43.590 1.00 0.00 O +ATOM 4557 CG2 THR H 83 38.221 26.429 43.873 1.00 0.00 C +ATOM 0 H THR H 83 35.455 28.009 43.864 1.00 0.00 H new +ATOM 0 HA THR H 83 37.132 27.815 41.718 1.00 0.00 H new +ATOM 0 HB THR H 83 37.467 25.626 42.173 1.00 0.00 H new +ATOM 0 HG1 THR H 83 36.378 25.056 44.243 1.00 0.00 H new +ATOM 0 HG21 THR H 83 38.570 25.591 44.214 1.00 0.00 H new +ATOM 0 HG22 THR H 83 38.928 26.911 43.417 1.00 0.00 H new +ATOM 0 HG23 THR H 83 37.889 26.964 44.610 1.00 0.00 H new +ATOM 4565 N SER H 84 35.362 26.374 40.415 1.00 0.00 N +ATOM 4566 CA SER H 84 34.264 25.973 39.558 1.00 0.00 C +ATOM 4567 C SER H 84 33.350 24.944 40.200 1.00 0.00 C +ATOM 4568 O SER H 84 32.223 24.780 39.730 1.00 0.00 O +ATOM 4569 CB SER H 84 34.823 25.420 38.257 1.00 0.00 C +ATOM 4570 OG SER H 84 35.594 24.249 38.487 1.00 0.00 O +ATOM 0 H SER H 84 36.135 26.119 40.137 1.00 0.00 H new +ATOM 0 HA SER H 84 33.724 26.762 39.395 1.00 0.00 H new +ATOM 0 HB2 SER H 84 34.095 25.217 37.649 1.00 0.00 H new +ATOM 0 HB3 SER H 84 35.373 26.093 37.826 1.00 0.00 H new +ATOM 0 HG SER H 84 35.891 23.961 37.756 1.00 0.00 H new +ATOM 4576 N GLU H 85 33.792 24.243 41.262 1.00 0.00 N +ATOM 4577 CA GLU H 85 32.913 23.302 41.953 1.00 0.00 C +ATOM 4578 C GLU H 85 31.835 24.081 42.701 1.00 0.00 C +ATOM 4579 O GLU H 85 30.764 23.535 42.965 1.00 0.00 O +ATOM 4580 CB GLU H 85 33.601 22.423 43.015 1.00 0.00 C +ATOM 4581 CG GLU H 85 35.099 22.514 43.312 1.00 0.00 C +ATOM 4582 CD GLU H 85 36.089 21.895 42.321 1.00 0.00 C +ATOM 4583 OE1 GLU H 85 35.678 21.264 41.341 1.00 0.00 O +ATOM 4584 OE2 GLU H 85 37.292 22.045 42.549 1.00 0.00 O +ATOM 0 H GLU H 85 34.586 24.302 41.587 1.00 0.00 H new +ATOM 0 HA GLU H 85 32.574 22.723 41.252 1.00 0.00 H new +ATOM 0 HB2 GLU H 85 33.141 22.589 43.853 1.00 0.00 H new +ATOM 0 HB3 GLU H 85 33.422 21.501 42.771 1.00 0.00 H new +ATOM 0 HG2 GLU H 85 35.323 23.453 43.403 1.00 0.00 H new +ATOM 0 HG3 GLU H 85 35.252 22.101 44.176 1.00 0.00 H new +ATOM 4591 N ASP H 86 32.100 25.362 43.018 1.00 0.00 N +ATOM 4592 CA ASP H 86 31.116 26.226 43.651 1.00 0.00 C +ATOM 4593 C ASP H 86 30.144 26.791 42.633 1.00 0.00 C +ATOM 4594 O ASP H 86 29.218 27.507 43.011 1.00 0.00 O +ATOM 4595 CB ASP H 86 31.760 27.404 44.348 1.00 0.00 C +ATOM 4596 CG ASP H 86 32.869 27.027 45.313 1.00 0.00 C +ATOM 4597 OD1 ASP H 86 32.764 26.013 46.004 1.00 0.00 O +ATOM 4598 OD2 ASP H 86 33.857 27.752 45.356 1.00 0.00 O +ATOM 0 H ASP H 86 32.856 25.743 42.868 1.00 0.00 H new +ATOM 0 HA ASP H 86 30.654 25.669 44.297 1.00 0.00 H new +ATOM 0 HB2 ASP H 86 32.119 28.006 43.678 1.00 0.00 H new +ATOM 0 HB3 ASP H 86 31.077 27.893 44.832 1.00 0.00 H new +ATOM 4603 N SER H 87 30.341 26.534 41.327 1.00 0.00 N +ATOM 4604 CA SER H 87 29.348 26.924 40.338 1.00 0.00 C +ATOM 4605 C SER H 87 28.169 25.976 40.565 1.00 0.00 C +ATOM 4606 O SER H 87 28.324 24.750 40.489 1.00 0.00 O +ATOM 4607 CB SER H 87 29.878 26.747 38.921 1.00 0.00 C +ATOM 4608 OG SER H 87 30.975 27.604 38.645 1.00 0.00 O +ATOM 0 H SER H 87 31.036 26.140 41.007 1.00 0.00 H new +ATOM 0 HA SER H 87 29.106 27.859 40.433 1.00 0.00 H new +ATOM 0 HB2 SER H 87 30.150 25.825 38.793 1.00 0.00 H new +ATOM 0 HB3 SER H 87 29.165 26.923 38.287 1.00 0.00 H new +ATOM 0 HG SER H 87 31.239 27.477 37.858 1.00 0.00 H new +ATOM 4614 N ALA H 88 27.025 26.578 40.947 1.00 0.00 N +ATOM 4615 CA ALA H 88 25.786 25.864 41.257 1.00 0.00 C +ATOM 4616 C ALA H 88 24.640 26.831 41.520 1.00 0.00 C +ATOM 4617 O ALA H 88 24.842 28.048 41.492 1.00 0.00 O +ATOM 4618 CB ALA H 88 25.947 25.019 42.509 1.00 0.00 C +ATOM 0 H ALA H 88 26.955 27.431 41.032 1.00 0.00 H new +ATOM 0 HA ALA H 88 25.590 25.308 40.487 1.00 0.00 H new +ATOM 0 HB1 ALA H 88 25.116 24.555 42.696 1.00 0.00 H new +ATOM 0 HB2 ALA H 88 26.655 24.370 42.373 1.00 0.00 H new +ATOM 0 HB3 ALA H 88 26.173 25.591 43.259 1.00 0.00 H new +ATOM 4624 N VAL H 89 23.413 26.329 41.745 1.00 0.00 N +ATOM 4625 CA VAL H 89 22.298 27.189 42.168 1.00 0.00 C +ATOM 4626 C VAL H 89 22.179 27.113 43.691 1.00 0.00 C +ATOM 4627 O VAL H 89 22.182 26.043 44.279 1.00 0.00 O +ATOM 4628 CB VAL H 89 20.940 26.752 41.526 1.00 0.00 C +ATOM 4629 CG1 VAL H 89 19.758 27.502 42.129 1.00 0.00 C +ATOM 4630 CG2 VAL H 89 20.936 27.139 40.057 1.00 0.00 C +ATOM 0 H VAL H 89 23.209 25.498 41.658 1.00 0.00 H new +ATOM 0 HA VAL H 89 22.484 28.094 41.873 1.00 0.00 H new +ATOM 0 HB VAL H 89 20.856 25.797 41.676 1.00 0.00 H new +ATOM 0 HG11 VAL H 89 18.937 27.205 41.707 1.00 0.00 H new +ATOM 0 HG12 VAL H 89 19.714 27.325 43.082 1.00 0.00 H new +ATOM 0 HG13 VAL H 89 19.870 28.454 41.983 1.00 0.00 H new +ATOM 0 HG21 VAL H 89 20.096 26.870 39.654 1.00 0.00 H new +ATOM 0 HG22 VAL H 89 21.041 28.100 39.975 1.00 0.00 H new +ATOM 0 HG23 VAL H 89 21.669 26.694 39.603 1.00 0.00 H new +ATOM 4640 N TYR H 90 22.076 28.259 44.360 1.00 0.00 N +ATOM 4641 CA TYR H 90 21.972 28.316 45.803 1.00 0.00 C +ATOM 4642 C TYR H 90 20.605 28.755 46.252 1.00 0.00 C +ATOM 4643 O TYR H 90 20.133 29.833 45.911 1.00 0.00 O +ATOM 4644 CB TYR H 90 23.004 29.281 46.363 1.00 0.00 C +ATOM 4645 CG TYR H 90 24.388 28.700 46.180 1.00 0.00 C +ATOM 4646 CD1 TYR H 90 24.865 27.749 47.083 1.00 0.00 C +ATOM 4647 CD2 TYR H 90 25.161 29.097 45.085 1.00 0.00 C +ATOM 4648 CE1 TYR H 90 26.122 27.189 46.883 1.00 0.00 C +ATOM 4649 CE2 TYR H 90 26.418 28.534 44.887 1.00 0.00 C +ATOM 4650 CZ TYR H 90 26.886 27.587 45.788 1.00 0.00 C +ATOM 4651 OH TYR H 90 28.129 27.034 45.597 1.00 0.00 O +ATOM 0 H TYR H 90 22.065 29.030 43.979 1.00 0.00 H new +ATOM 0 HA TYR H 90 22.132 27.419 46.136 1.00 0.00 H new +ATOM 0 HB2 TYR H 90 22.940 30.137 45.911 1.00 0.00 H new +ATOM 0 HB3 TYR H 90 22.832 29.443 47.304 1.00 0.00 H new +ATOM 0 HD1 TYR H 90 24.347 27.492 47.812 1.00 0.00 H new +ATOM 0 HD2 TYR H 90 24.836 29.735 44.491 1.00 0.00 H new +ATOM 0 HE1 TYR H 90 26.451 26.553 47.476 1.00 0.00 H new +ATOM 0 HE2 TYR H 90 26.938 28.789 44.160 1.00 0.00 H new +ATOM 0 HH TYR H 90 28.396 27.206 44.819 1.00 0.00 H new +ATOM 4661 N LEU H 91 19.991 27.880 47.040 1.00 0.00 N +ATOM 4662 CA LEU H 91 18.657 28.094 47.579 1.00 0.00 C +ATOM 4663 C LEU H 91 18.595 28.402 49.071 1.00 0.00 C +ATOM 4664 O LEU H 91 19.198 27.672 49.849 1.00 0.00 O +ATOM 4665 CB LEU H 91 17.826 26.853 47.323 1.00 0.00 C +ATOM 4666 CG LEU H 91 17.573 26.418 45.888 1.00 0.00 C +ATOM 4667 CD1 LEU H 91 17.137 24.967 45.851 1.00 0.00 C +ATOM 4668 CD2 LEU H 91 16.548 27.349 45.281 1.00 0.00 C +ATOM 0 H LEU H 91 20.345 27.134 47.280 1.00 0.00 H new +ATOM 0 HA LEU H 91 18.319 28.882 47.126 1.00 0.00 H new +ATOM 0 HB2 LEU H 91 18.255 26.114 47.782 1.00 0.00 H new +ATOM 0 HB3 LEU H 91 16.963 26.986 47.745 1.00 0.00 H new +ATOM 0 HG LEU H 91 18.386 26.475 45.362 1.00 0.00 H new +ATOM 0 HD11 LEU H 91 16.978 24.700 44.932 1.00 0.00 H new +ATOM 0 HD12 LEU H 91 17.833 24.410 46.234 1.00 0.00 H new +ATOM 0 HD13 LEU H 91 16.320 24.861 46.364 1.00 0.00 H new +ATOM 0 HD21 LEU H 91 16.374 27.086 44.364 1.00 0.00 H new +ATOM 0 HD22 LEU H 91 15.725 27.302 45.792 1.00 0.00 H new +ATOM 0 HD23 LEU H 91 16.886 28.258 45.297 1.00 0.00 H new +ATOM 4680 N CYS H 92 17.929 29.469 49.540 1.00 0.00 N +ATOM 4681 CA CYS H 92 17.697 29.617 50.978 1.00 0.00 C +ATOM 4682 C CYS H 92 16.315 29.069 51.305 1.00 0.00 C +ATOM 4683 O CYS H 92 15.431 29.095 50.460 1.00 0.00 O +ATOM 4684 CB CYS H 92 17.772 31.075 51.425 1.00 0.00 C +ATOM 4685 SG CYS H 92 16.626 32.231 50.645 1.00 0.00 S +ATOM 0 H CYS H 92 17.612 30.102 49.052 1.00 0.00 H new +ATOM 0 HA CYS H 92 18.390 29.128 51.448 1.00 0.00 H new +ATOM 0 HB2 CYS H 92 17.624 31.105 52.383 1.00 0.00 H new +ATOM 0 HB3 CYS H 92 18.675 31.393 51.267 1.00 0.00 H new +ATOM 4690 N LYS H 93 16.093 28.527 52.507 1.00 0.00 N +ATOM 4691 CA LYS H 93 14.811 27.967 52.926 1.00 0.00 C +ATOM 4692 C LYS H 93 14.449 28.464 54.321 1.00 0.00 C +ATOM 4693 O LYS H 93 15.332 28.749 55.118 1.00 0.00 O +ATOM 4694 CB LYS H 93 14.896 26.442 52.952 1.00 0.00 C +ATOM 4695 CG LYS H 93 13.622 25.801 53.451 1.00 0.00 C +ATOM 4696 CD LYS H 93 13.793 24.370 53.841 1.00 0.00 C +ATOM 4697 CE LYS H 93 12.645 24.090 54.774 1.00 0.00 C +ATOM 4698 NZ LYS H 93 12.167 22.728 54.670 1.00 0.00 N +ATOM 0 H LYS H 93 16.701 28.475 53.113 1.00 0.00 H new +ATOM 0 HA LYS H 93 14.130 28.249 52.295 1.00 0.00 H new +ATOM 0 HB2 LYS H 93 15.090 26.116 52.059 1.00 0.00 H new +ATOM 0 HB3 LYS H 93 15.635 26.172 53.520 1.00 0.00 H new +ATOM 0 HG2 LYS H 93 13.294 26.301 54.215 1.00 0.00 H new +ATOM 0 HG3 LYS H 93 12.944 25.862 52.760 1.00 0.00 H new +ATOM 0 HD2 LYS H 93 13.767 23.788 53.066 1.00 0.00 H new +ATOM 0 HD3 LYS H 93 14.646 24.223 54.278 1.00 0.00 H new +ATOM 0 HE2 LYS H 93 12.924 24.263 55.687 1.00 0.00 H new +ATOM 0 HE3 LYS H 93 11.917 24.701 54.579 1.00 0.00 H new +ATOM 0 HZ1 LYS H 93 11.350 22.726 54.316 1.00 0.00 H new +ATOM 0 HZ2 LYS H 93 12.716 22.259 54.150 1.00 0.00 H new +ATOM 0 HZ3 LYS H 93 12.140 22.360 55.480 1.00 0.00 H new +ATOM 4712 N ARG H 94 13.159 28.578 54.639 1.00 0.00 N +ATOM 4713 CA ARG H 94 12.698 28.923 55.971 1.00 0.00 C +ATOM 4714 C ARG H 94 12.423 27.621 56.723 1.00 0.00 C +ATOM 4715 O ARG H 94 11.638 26.805 56.237 1.00 0.00 O +ATOM 4716 CB ARG H 94 11.426 29.744 55.852 1.00 0.00 C +ATOM 4717 CG ARG H 94 11.003 30.377 57.166 1.00 0.00 C +ATOM 4718 CD ARG H 94 9.613 30.990 57.086 1.00 0.00 C +ATOM 4719 NE ARG H 94 8.541 30.008 57.106 1.00 0.00 N +ATOM 4720 CZ ARG H 94 7.254 30.364 57.268 1.00 0.00 C +ATOM 4721 NH1 ARG H 94 6.875 31.639 57.427 1.00 0.00 N +ATOM 4722 NH2 ARG H 94 6.321 29.415 57.280 1.00 0.00 N +ATOM 0 H ARG H 94 12.522 28.454 54.074 1.00 0.00 H new +ATOM 0 HA ARG H 94 13.362 29.444 56.449 1.00 0.00 H new +ATOM 0 HB2 ARG H 94 11.558 30.441 55.191 1.00 0.00 H new +ATOM 0 HB3 ARG H 94 10.710 29.176 55.527 1.00 0.00 H new +ATOM 0 HG2 ARG H 94 11.019 29.706 57.867 1.00 0.00 H new +ATOM 0 HG3 ARG H 94 11.643 31.062 57.414 1.00 0.00 H new +ATOM 0 HD2 ARG H 94 9.495 31.602 57.829 1.00 0.00 H new +ATOM 0 HD3 ARG H 94 9.546 31.515 56.273 1.00 0.00 H new +ATOM 0 HE ARG H 94 8.735 29.176 57.012 1.00 0.00 H new +ATOM 0 HH11 ARG H 94 7.464 32.266 57.428 1.00 0.00 H new +ATOM 0 HH12 ARG H 94 6.043 31.831 57.528 1.00 0.00 H new +ATOM 0 HH21 ARG H 94 6.545 28.590 57.185 1.00 0.00 H new +ATOM 0 HH22 ARG H 94 5.494 29.627 57.383 1.00 0.00 H new +ATOM 4736 N GLY H 95 13.042 27.419 57.898 1.00 0.00 N +ATOM 4737 CA GLY H 95 12.881 26.230 58.738 1.00 0.00 C +ATOM 4738 C GLY H 95 11.430 25.839 59.013 1.00 0.00 C +ATOM 4739 O GLY H 95 10.626 26.634 59.507 1.00 0.00 O +ATOM 0 H GLY H 95 13.585 27.994 58.235 1.00 0.00 H new +ATOM 0 HA2 GLY H 95 13.330 25.483 58.311 1.00 0.00 H new +ATOM 0 HA3 GLY H 95 13.329 26.383 59.585 1.00 0.00 H new +ATOM 4743 N TYR H 96 11.130 24.585 58.648 1.00 0.00 N +ATOM 4744 CA TYR H 96 9.786 24.026 58.717 1.00 0.00 C +ATOM 4745 C TYR H 96 9.453 23.022 59.817 1.00 0.00 C +ATOM 4746 O TYR H 96 9.719 21.818 59.718 1.00 0.00 O +ATOM 4747 CB TYR H 96 9.460 23.364 57.389 1.00 0.00 C +ATOM 0 H TYR H 96 11.717 24.032 58.349 1.00 0.00 H new +ATOM 0 HA TYR H 96 9.250 24.804 58.937 1.00 0.00 H new +ATOM 4750 N TYR H 97 8.808 23.564 60.860 1.00 0.00 N +ATOM 4751 CA TYR H 97 8.362 22.801 62.023 1.00 0.00 C +ATOM 4752 C TYR H 97 6.832 22.722 62.157 1.00 0.00 C +ATOM 4753 O TYR H 97 6.225 23.435 62.961 1.00 0.00 O +ATOM 4754 CB TYR H 97 8.977 23.439 63.273 1.00 0.00 C +ATOM 0 H TYR H 97 8.617 24.401 60.907 1.00 0.00 H new +ATOM 0 HA TYR H 97 8.660 21.884 61.913 1.00 0.00 H new +ATOM 4757 N VAL H 100B 2.278 25.387 54.437 1.00 0.00 N +ATOM 4758 CA VAL H 100B 3.218 25.682 53.376 1.00 0.00 C +ATOM 4759 C VAL H 100B 4.650 25.839 53.870 1.00 0.00 C +ATOM 4760 O VAL H 100B 4.925 26.409 54.931 1.00 0.00 O +ATOM 4761 CB VAL H 100B 2.815 26.963 52.665 1.00 0.00 C +ATOM 0 HA VAL H 100B 3.192 24.923 52.773 1.00 0.00 H new +ATOM 4763 N ASP H 101 5.567 25.301 53.060 1.00 0.00 N +ATOM 4764 CA ASP H 101 6.994 25.329 53.348 1.00 0.00 C +ATOM 4765 C ASP H 101 7.645 26.228 52.300 1.00 0.00 C +ATOM 4766 O ASP H 101 7.574 25.960 51.095 1.00 0.00 O +ATOM 4767 CB ASP H 101 7.553 23.900 53.273 1.00 0.00 C +ATOM 4768 CG ASP H 101 8.980 23.693 53.774 1.00 0.00 C +ATOM 4769 OD1 ASP H 101 9.567 24.615 54.348 1.00 0.00 O +ATOM 4770 OD2 ASP H 101 9.497 22.587 53.596 1.00 0.00 O +ATOM 0 H ASP H 101 5.370 24.907 52.321 1.00 0.00 H new +ATOM 0 HA ASP H 101 7.175 25.672 54.237 1.00 0.00 H new +ATOM 0 HB2 ASP H 101 6.966 23.319 53.782 1.00 0.00 H new +ATOM 0 HB3 ASP H 101 7.511 23.607 52.349 1.00 0.00 H new +ATOM 4775 N TYR H 102 8.298 27.298 52.761 1.00 0.00 N +ATOM 4776 CA TYR H 102 8.826 28.282 51.840 1.00 0.00 C +ATOM 4777 C TYR H 102 10.324 28.266 51.590 1.00 0.00 C +ATOM 4778 O TYR H 102 11.157 28.230 52.493 1.00 0.00 O +ATOM 4779 CB TYR H 102 8.424 29.666 52.318 1.00 0.00 C +ATOM 4780 CG TYR H 102 6.926 29.861 52.499 1.00 0.00 C +ATOM 4781 CD1 TYR H 102 6.319 29.448 53.691 1.00 0.00 C +ATOM 4782 CD2 TYR H 102 6.165 30.484 51.504 1.00 0.00 C +ATOM 4783 CE1 TYR H 102 4.955 29.660 53.896 1.00 0.00 C +ATOM 4784 CE2 TYR H 102 4.798 30.699 51.708 1.00 0.00 C +ATOM 4785 CZ TYR H 102 4.202 30.289 52.904 1.00 0.00 C +ATOM 4786 OH TYR H 102 2.859 30.524 53.130 1.00 0.00 O +ATOM 0 H TYR H 102 8.440 27.464 53.593 1.00 0.00 H new +ATOM 0 HA TYR H 102 8.438 28.041 50.984 1.00 0.00 H new +ATOM 0 HB2 TYR H 102 8.866 29.845 53.163 1.00 0.00 H new +ATOM 0 HB3 TYR H 102 8.750 30.322 51.682 1.00 0.00 H new +ATOM 0 HD1 TYR H 102 6.827 29.031 54.349 1.00 0.00 H new +ATOM 0 HD2 TYR H 102 6.567 30.754 50.710 1.00 0.00 H new +ATOM 0 HE1 TYR H 102 4.551 29.384 54.687 1.00 0.00 H new +ATOM 0 HE2 TYR H 102 4.287 31.113 51.050 1.00 0.00 H new +ATOM 0 HH TYR H 102 2.525 30.906 52.461 1.00 0.00 H new +ATOM 4796 N TRP H 103 10.633 28.268 50.293 1.00 0.00 N +ATOM 4797 CA TRP H 103 11.999 28.333 49.795 1.00 0.00 C +ATOM 4798 C TRP H 103 12.159 29.571 48.924 1.00 0.00 C +ATOM 4799 O TRP H 103 11.199 30.129 48.393 1.00 0.00 O +ATOM 4800 CB TRP H 103 12.352 27.142 48.920 1.00 0.00 C +ATOM 4801 CG TRP H 103 12.343 25.757 49.548 1.00 0.00 C +ATOM 4802 CD1 TRP H 103 11.188 25.149 49.969 1.00 0.00 C +ATOM 4803 CD2 TRP H 103 13.443 24.956 49.696 1.00 0.00 C +ATOM 4804 NE1 TRP H 103 11.549 23.955 50.366 1.00 0.00 N +ATOM 4805 CE2 TRP H 103 12.875 23.788 50.224 1.00 0.00 C +ATOM 4806 CE3 TRP H 103 14.816 25.033 49.452 1.00 0.00 C +ATOM 4807 CZ2 TRP H 103 13.676 22.680 50.521 1.00 0.00 C +ATOM 4808 CZ3 TRP H 103 15.608 23.920 49.746 1.00 0.00 C +ATOM 4809 CH2 TRP H 103 15.049 22.757 50.280 1.00 0.00 C +ATOM 0 H TRP H 103 10.041 28.231 49.670 1.00 0.00 H new +ATOM 0 HA TRP H 103 12.579 28.348 50.572 1.00 0.00 H new +ATOM 0 HB2 TRP H 103 11.735 27.131 48.172 1.00 0.00 H new +ATOM 0 HB3 TRP H 103 13.237 27.295 48.555 1.00 0.00 H new +ATOM 0 HD1 TRP H 103 10.330 25.509 49.972 1.00 0.00 H new +ATOM 0 HE1 TRP H 103 11.011 23.359 50.675 1.00 0.00 H new +ATOM 0 HE3 TRP H 103 15.194 25.807 49.102 1.00 0.00 H new +ATOM 0 HZ2 TRP H 103 13.300 21.905 50.873 1.00 0.00 H new +ATOM 0 HZ3 TRP H 103 16.523 23.954 49.583 1.00 0.00 H new +ATOM 0 HH2 TRP H 103 15.594 22.030 50.476 1.00 0.00 H new +ATOM 4820 N GLY H 104 13.405 30.003 48.756 1.00 0.00 N +ATOM 4821 CA GLY H 104 13.743 31.097 47.866 1.00 0.00 C +ATOM 4822 C GLY H 104 13.693 30.614 46.429 1.00 0.00 C +ATOM 4823 O GLY H 104 13.503 29.422 46.165 1.00 0.00 O +ATOM 0 H GLY H 104 14.082 29.663 49.162 1.00 0.00 H new +ATOM 0 HA2 GLY H 104 13.123 31.832 47.992 1.00 0.00 H new +ATOM 0 HA3 GLY H 104 14.629 31.434 48.074 1.00 0.00 H new +ATOM 4827 N GLN H 105 13.915 31.509 45.473 1.00 0.00 N +ATOM 4828 CA GLN H 105 13.781 31.101 44.082 1.00 0.00 C +ATOM 4829 C GLN H 105 15.036 30.455 43.501 1.00 0.00 C +ATOM 4830 O GLN H 105 14.961 29.673 42.550 1.00 0.00 O +ATOM 4831 CB GLN H 105 13.389 32.310 43.224 1.00 0.00 C +ATOM 4832 CG GLN H 105 14.522 33.292 42.959 1.00 0.00 C +ATOM 4833 CD GLN H 105 14.331 34.651 43.580 1.00 0.00 C +ATOM 4834 OE1 GLN H 105 14.139 34.814 44.783 1.00 0.00 O +ATOM 4835 NE2 GLN H 105 14.375 35.642 42.699 1.00 0.00 N +ATOM 0 H GLN H 105 14.137 32.330 45.601 1.00 0.00 H new +ATOM 0 HA GLN H 105 13.088 30.422 44.066 1.00 0.00 H new +ATOM 0 HB2 GLN H 105 13.047 31.991 42.374 1.00 0.00 H new +ATOM 0 HB3 GLN H 105 12.664 32.782 43.663 1.00 0.00 H new +ATOM 0 HG2 GLN H 105 15.349 32.911 43.292 1.00 0.00 H new +ATOM 0 HG3 GLN H 105 14.624 33.399 42.000 1.00 0.00 H new +ATOM 0 HE21 GLN H 105 14.513 35.472 41.867 1.00 0.00 H new +ATOM 0 HE22 GLN H 105 14.266 36.454 42.960 1.00 0.00 H new +ATOM 4844 N GLY H 106 16.189 30.778 44.101 1.00 0.00 N +ATOM 4845 CA GLY H 106 17.480 30.307 43.633 1.00 0.00 C +ATOM 4846 C GLY H 106 18.347 31.453 43.141 1.00 0.00 C +ATOM 4847 O GLY H 106 17.871 32.508 42.712 1.00 0.00 O +ATOM 0 H GLY H 106 16.234 31.282 44.797 1.00 0.00 H new +ATOM 0 HA2 GLY H 106 17.935 29.841 44.352 1.00 0.00 H new +ATOM 0 HA3 GLY H 106 17.351 29.666 42.916 1.00 0.00 H new +ATOM 4851 N THR H 107 19.655 31.228 43.224 1.00 0.00 N +ATOM 4852 CA THR H 107 20.638 32.182 42.738 1.00 0.00 C +ATOM 4853 C THR H 107 21.703 31.365 42.031 1.00 0.00 C +ATOM 4854 O THR H 107 22.415 30.553 42.632 1.00 0.00 O +ATOM 4855 CB THR H 107 21.261 32.985 43.900 1.00 0.00 C +ATOM 4856 OG1 THR H 107 20.204 33.748 44.468 1.00 0.00 O +ATOM 4857 CG2 THR H 107 22.397 33.891 43.464 1.00 0.00 C +ATOM 0 H THR H 107 19.995 30.516 43.565 1.00 0.00 H new +ATOM 0 HA THR H 107 20.227 32.828 42.143 1.00 0.00 H new +ATOM 0 HB THR H 107 21.658 32.373 44.539 1.00 0.00 H new +ATOM 0 HG1 THR H 107 20.139 34.482 44.064 1.00 0.00 H new +ATOM 0 HG21 THR H 107 22.746 34.367 44.234 1.00 0.00 H new +ATOM 0 HG22 THR H 107 23.103 33.357 43.067 1.00 0.00 H new +ATOM 0 HG23 THR H 107 22.070 34.529 42.811 1.00 0.00 H new +ATOM 4865 N THR H 108 21.825 31.577 40.719 1.00 0.00 N +ATOM 4866 CA THR H 108 22.810 30.823 39.964 1.00 0.00 C +ATOM 4867 C THR H 108 24.130 31.552 40.074 1.00 0.00 C +ATOM 4868 O THR H 108 24.255 32.704 39.654 1.00 0.00 O +ATOM 4869 CB THR H 108 22.417 30.701 38.490 1.00 0.00 C +ATOM 4870 OG1 THR H 108 21.032 30.405 38.447 1.00 0.00 O +ATOM 4871 CG2 THR H 108 23.165 29.583 37.789 1.00 0.00 C +ATOM 0 H THR H 108 21.359 32.138 40.263 1.00 0.00 H new +ATOM 0 HA THR H 108 22.870 29.925 40.325 1.00 0.00 H new +ATOM 0 HB THR H 108 22.635 31.531 38.039 1.00 0.00 H new +ATOM 0 HG1 THR H 108 20.785 30.333 37.647 1.00 0.00 H new +ATOM 0 HG21 THR H 108 22.887 29.540 36.861 1.00 0.00 H new +ATOM 0 HG22 THR H 108 24.119 29.754 37.833 1.00 0.00 H new +ATOM 0 HG23 THR H 108 22.968 28.739 38.224 1.00 0.00 H new +ATOM 4879 N LEU H 109 25.089 30.889 40.720 1.00 0.00 N +ATOM 4880 CA LEU H 109 26.427 31.440 40.823 1.00 0.00 C +ATOM 4881 C LEU H 109 27.298 30.686 39.838 1.00 0.00 C +ATOM 4882 O LEU H 109 27.316 29.453 39.830 1.00 0.00 O +ATOM 4883 CB LEU H 109 27.055 31.264 42.210 1.00 0.00 C +ATOM 4884 CG LEU H 109 28.560 31.578 42.307 1.00 0.00 C +ATOM 4885 CD1 LEU H 109 28.776 33.085 42.390 1.00 0.00 C +ATOM 4886 CD2 LEU H 109 29.148 30.884 43.516 1.00 0.00 C +ATOM 0 H LEU H 109 24.981 30.125 41.101 1.00 0.00 H new +ATOM 0 HA LEU H 109 26.367 32.392 40.646 1.00 0.00 H new +ATOM 0 HB2 LEU H 109 26.582 31.834 42.836 1.00 0.00 H new +ATOM 0 HB3 LEU H 109 26.913 30.348 42.497 1.00 0.00 H new +ATOM 0 HG LEU H 109 29.009 31.250 41.512 1.00 0.00 H new +ATOM 0 HD11 LEU H 109 29.726 33.273 42.451 1.00 0.00 H new +ATOM 0 HD12 LEU H 109 28.413 33.508 41.596 1.00 0.00 H new +ATOM 0 HD13 LEU H 109 28.327 33.434 43.176 1.00 0.00 H new +ATOM 0 HD21 LEU H 109 30.095 31.083 43.575 1.00 0.00 H new +ATOM 0 HD22 LEU H 109 28.702 31.197 44.318 1.00 0.00 H new +ATOM 0 HD23 LEU H 109 29.024 29.926 43.431 1.00 0.00 H new +ATOM 4898 N THR H 110 28.026 31.471 39.029 1.00 0.00 N +ATOM 4899 CA THR H 110 28.976 30.928 38.077 1.00 0.00 C +ATOM 4900 C THR H 110 30.359 31.478 38.410 1.00 0.00 C +ATOM 4901 O THR H 110 30.557 32.671 38.630 1.00 0.00 O +ATOM 4902 CB THR H 110 28.571 31.303 36.613 1.00 0.00 C +ATOM 4903 OG1 THR H 110 27.244 30.835 36.365 1.00 0.00 O +ATOM 4904 CG2 THR H 110 29.468 30.615 35.584 1.00 0.00 C +ATOM 0 H THR H 110 27.975 32.329 39.025 1.00 0.00 H new +ATOM 0 HA THR H 110 28.983 29.960 38.138 1.00 0.00 H new +ATOM 0 HB THR H 110 28.650 32.266 36.529 1.00 0.00 H new +ATOM 0 HG1 THR H 110 27.198 30.523 35.587 1.00 0.00 H new +ATOM 0 HG21 THR H 110 29.189 30.869 34.690 1.00 0.00 H new +ATOM 0 HG22 THR H 110 30.389 30.886 35.725 1.00 0.00 H new +ATOM 0 HG23 THR H 110 29.396 29.653 35.683 1.00 0.00 H new +ATOM 4912 N VAL H 111 31.317 30.549 38.469 1.00 0.00 N +ATOM 4913 CA VAL H 111 32.712 30.839 38.774 1.00 0.00 C +ATOM 4914 C VAL H 111 33.503 30.560 37.497 1.00 0.00 C +ATOM 4915 O VAL H 111 33.697 29.408 37.086 1.00 0.00 O +ATOM 4916 CB VAL H 111 33.240 29.929 39.910 1.00 0.00 C +ATOM 4917 CG1 VAL H 111 34.622 30.409 40.303 1.00 0.00 C +ATOM 4918 CG2 VAL H 111 32.319 29.952 41.110 1.00 0.00 C +ATOM 0 H VAL H 111 31.165 29.714 38.329 1.00 0.00 H new +ATOM 0 HA VAL H 111 32.806 31.758 39.069 1.00 0.00 H new +ATOM 0 HB VAL H 111 33.277 29.013 39.592 1.00 0.00 H new +ATOM 0 HG11 VAL H 111 34.969 29.849 41.015 1.00 0.00 H new +ATOM 0 HG12 VAL H 111 35.213 30.358 39.535 1.00 0.00 H new +ATOM 0 HG13 VAL H 111 34.570 31.328 40.611 1.00 0.00 H new +ATOM 0 HG21 VAL H 111 32.675 29.374 41.803 1.00 0.00 H new +ATOM 0 HG22 VAL H 111 32.251 30.858 41.449 1.00 0.00 H new +ATOM 0 HG23 VAL H 111 31.439 29.638 40.849 1.00 0.00 H new +ATOM 4928 N SER H 112 33.963 31.646 36.871 1.00 0.00 N +ATOM 4929 CA SER H 112 34.652 31.553 35.597 1.00 0.00 C +ATOM 4930 C SER H 112 35.400 32.828 35.247 1.00 0.00 C +ATOM 4931 O SER H 112 35.086 33.935 35.692 1.00 0.00 O +ATOM 4932 CB SER H 112 33.613 31.234 34.503 1.00 0.00 C +ATOM 4933 OG SER H 112 34.125 30.878 33.221 1.00 0.00 O +ATOM 0 H SER H 112 33.882 32.447 37.175 1.00 0.00 H new +ATOM 0 HA SER H 112 35.316 30.848 35.660 1.00 0.00 H new +ATOM 0 HB2 SER H 112 33.054 30.507 34.819 1.00 0.00 H new +ATOM 0 HB3 SER H 112 33.038 32.008 34.396 1.00 0.00 H new +ATOM 0 HG SER H 112 33.500 30.591 32.739 1.00 0.00 H new +ATOM 4939 N SER H 113 36.423 32.604 34.418 1.00 0.00 N +ATOM 4940 CA SER H 113 37.229 33.668 33.836 1.00 0.00 C +ATOM 4941 C SER H 113 36.540 34.309 32.632 1.00 0.00 C +ATOM 4942 O SER H 113 36.892 35.427 32.247 1.00 0.00 O +ATOM 4943 CB SER H 113 38.582 33.127 33.383 1.00 0.00 C +ATOM 4944 OG SER H 113 39.404 32.719 34.472 1.00 0.00 O +ATOM 0 H SER H 113 36.668 31.816 34.177 1.00 0.00 H new +ATOM 0 HA SER H 113 37.348 34.339 34.526 1.00 0.00 H new +ATOM 0 HB2 SER H 113 38.442 32.373 32.788 1.00 0.00 H new +ATOM 0 HB3 SER H 113 39.044 33.810 32.872 1.00 0.00 H new +ATOM 0 HG SER H 113 40.135 32.428 34.178 1.00 0.00 H new +ATOM 4950 N ALA H 114 35.552 33.623 32.031 1.00 0.00 N +ATOM 4951 CA ALA H 114 34.803 34.137 30.890 1.00 0.00 C +ATOM 4952 C ALA H 114 34.073 35.440 31.154 1.00 0.00 C +ATOM 4953 O ALA H 114 33.873 35.856 32.296 1.00 0.00 O +ATOM 4954 CB ALA H 114 33.768 33.128 30.429 1.00 0.00 C +ATOM 0 H ALA H 114 35.302 32.840 32.283 1.00 0.00 H new +ATOM 0 HA ALA H 114 35.478 34.301 30.213 1.00 0.00 H new +ATOM 0 HB1 ALA H 114 33.281 33.487 29.671 1.00 0.00 H new +ATOM 0 HB2 ALA H 114 34.211 32.306 30.168 1.00 0.00 H new +ATOM 0 HB3 ALA H 114 33.149 32.945 31.153 1.00 0.00 H new +ATOM 4960 N LYS H 115 33.699 36.116 30.075 1.00 0.00 N +ATOM 4961 CA LYS H 115 32.986 37.379 30.192 1.00 0.00 C +ATOM 4962 C LYS H 115 31.506 37.167 29.907 1.00 0.00 C +ATOM 4963 O LYS H 115 31.122 36.078 29.471 1.00 0.00 O +ATOM 4964 CB LYS H 115 33.595 38.385 29.211 1.00 0.00 C +ATOM 4965 CG LYS H 115 35.090 38.507 29.480 1.00 0.00 C +ATOM 4966 CD LYS H 115 35.731 39.731 28.884 1.00 0.00 C +ATOM 4967 CE LYS H 115 37.212 39.744 29.229 1.00 0.00 C +ATOM 4968 NZ LYS H 115 37.452 39.656 30.660 1.00 0.00 N +ATOM 0 H LYS H 115 33.848 35.861 29.267 1.00 0.00 H new +ATOM 0 HA LYS H 115 33.070 37.727 31.094 1.00 0.00 H new +ATOM 0 HB2 LYS H 115 33.442 38.095 28.298 1.00 0.00 H new +ATOM 0 HB3 LYS H 115 33.166 39.249 29.310 1.00 0.00 H new +ATOM 0 HG2 LYS H 115 35.235 38.514 30.439 1.00 0.00 H new +ATOM 0 HG3 LYS H 115 35.536 37.719 29.131 1.00 0.00 H new +ATOM 0 HD2 LYS H 115 35.613 39.734 27.921 1.00 0.00 H new +ATOM 0 HD3 LYS H 115 35.302 40.532 29.225 1.00 0.00 H new +ATOM 0 HE2 LYS H 115 37.651 39.002 28.784 1.00 0.00 H new +ATOM 0 HE3 LYS H 115 37.614 40.558 28.886 1.00 0.00 H new +ATOM 0 HZ1 LYS H 115 38.286 39.910 30.838 1.00 0.00 H new +ATOM 0 HZ2 LYS H 115 36.882 40.188 31.090 1.00 0.00 H new +ATOM 0 HZ3 LYS H 115 37.335 38.816 30.930 1.00 0.00 H new +ATOM 4982 N THR H 116 30.631 38.145 30.192 1.00 0.00 N +ATOM 4983 CA THR H 116 29.238 37.984 29.812 1.00 0.00 C +ATOM 4984 C THR H 116 29.036 38.405 28.357 1.00 0.00 C +ATOM 4985 O THR H 116 29.536 39.416 27.840 1.00 0.00 O +ATOM 4986 CB THR H 116 28.232 38.816 30.696 1.00 0.00 C +ATOM 4987 OG1 THR H 116 28.504 40.186 30.466 1.00 0.00 O +ATOM 4988 CG2 THR H 116 28.328 38.500 32.175 1.00 0.00 C +ATOM 0 H THR H 116 30.824 38.882 30.591 1.00 0.00 H new +ATOM 0 HA THR H 116 29.044 37.043 29.946 1.00 0.00 H new +ATOM 0 HB THR H 116 27.326 38.581 30.440 1.00 0.00 H new +ATOM 0 HG1 THR H 116 27.980 40.657 30.924 1.00 0.00 H new +ATOM 0 HG21 THR H 116 27.688 39.041 32.664 1.00 0.00 H new +ATOM 0 HG22 THR H 116 28.134 37.561 32.319 1.00 0.00 H new +ATOM 0 HG23 THR H 116 29.224 38.696 32.491 1.00 0.00 H new +ATOM 4996 N THR H 117 28.307 37.465 27.737 1.00 0.00 N +ATOM 4997 CA THR H 117 27.816 37.621 26.383 1.00 0.00 C +ATOM 4998 C THR H 117 26.302 37.479 26.552 1.00 0.00 C +ATOM 4999 O THR H 117 25.836 36.427 26.993 1.00 0.00 O +ATOM 5000 CB THR H 117 28.346 36.477 25.459 1.00 0.00 C +ATOM 5001 OG1 THR H 117 29.756 36.489 25.584 1.00 0.00 O +ATOM 5002 CG2 THR H 117 27.948 36.646 24.009 1.00 0.00 C +ATOM 0 H THR H 117 28.088 36.718 28.103 1.00 0.00 H new +ATOM 0 HA THR H 117 28.095 38.456 25.976 1.00 0.00 H new +ATOM 0 HB THR H 117 27.956 35.633 25.735 1.00 0.00 H new +ATOM 0 HG1 THR H 117 30.085 35.885 25.102 1.00 0.00 H new +ATOM 0 HG21 THR H 117 28.304 35.910 23.488 1.00 0.00 H new +ATOM 0 HG22 THR H 117 26.981 36.654 23.938 1.00 0.00 H new +ATOM 0 HG23 THR H 117 28.304 37.483 23.671 1.00 0.00 H new +ATOM 5010 N PRO H 118 25.480 38.488 26.256 1.00 0.00 N +ATOM 5011 CA PRO H 118 24.044 38.314 26.029 1.00 0.00 C +ATOM 5012 C PRO H 118 23.704 37.366 24.893 1.00 0.00 C +ATOM 5013 O PRO H 118 24.471 37.303 23.945 1.00 0.00 O +ATOM 5014 CB PRO H 118 23.565 39.729 25.785 1.00 0.00 C +ATOM 5015 CG PRO H 118 24.792 40.403 25.216 1.00 0.00 C +ATOM 5016 CD PRO H 118 25.914 39.863 26.083 1.00 0.00 C +ATOM 0 HA PRO H 118 23.605 37.886 26.781 1.00 0.00 H new +ATOM 0 HB2 PRO H 118 22.820 39.755 25.165 1.00 0.00 H new +ATOM 0 HB3 PRO H 118 23.267 40.155 26.604 1.00 0.00 H new +ATOM 0 HG2 PRO H 118 24.922 40.181 24.281 1.00 0.00 H new +ATOM 0 HG3 PRO H 118 24.729 41.369 25.272 1.00 0.00 H new +ATOM 0 HD2 PRO H 118 26.779 39.925 25.647 1.00 0.00 H new +ATOM 0 HD3 PRO H 118 25.987 40.335 26.927 1.00 0.00 H new +ATOM 5024 N PRO H 119 22.609 36.599 24.886 1.00 0.00 N +ATOM 5025 CA PRO H 119 22.275 35.715 23.783 1.00 0.00 C +ATOM 5026 C PRO H 119 21.787 36.452 22.542 1.00 0.00 C +ATOM 5027 O PRO H 119 21.285 37.579 22.582 1.00 0.00 O +ATOM 5028 CB PRO H 119 21.249 34.788 24.395 1.00 0.00 C +ATOM 5029 CG PRO H 119 20.475 35.696 25.335 1.00 0.00 C +ATOM 5030 CD PRO H 119 21.580 36.570 25.916 1.00 0.00 C +ATOM 0 HA PRO H 119 23.043 35.236 23.434 1.00 0.00 H new +ATOM 0 HB2 PRO H 119 20.673 34.396 23.720 1.00 0.00 H new +ATOM 0 HB3 PRO H 119 21.668 34.054 24.871 1.00 0.00 H new +ATOM 0 HG2 PRO H 119 19.807 36.220 24.865 1.00 0.00 H new +ATOM 0 HG3 PRO H 119 20.010 35.194 26.023 1.00 0.00 H new +ATOM 0 HD2 PRO H 119 21.256 37.462 26.115 1.00 0.00 H new +ATOM 0 HD3 PRO H 119 21.922 36.201 26.745 1.00 0.00 H new +ATOM 5038 N SER H 120 22.049 35.818 21.406 1.00 0.00 N +ATOM 5039 CA SER H 120 21.503 36.299 20.158 1.00 0.00 C +ATOM 5040 C SER H 120 20.239 35.468 19.948 1.00 0.00 C +ATOM 5041 O SER H 120 20.294 34.242 19.824 1.00 0.00 O +ATOM 5042 CB SER H 120 22.529 36.080 19.040 1.00 0.00 C +ATOM 5043 OG SER H 120 23.379 37.212 18.877 1.00 0.00 O +ATOM 0 H SER H 120 22.538 35.113 21.342 1.00 0.00 H new +ATOM 0 HA SER H 120 21.299 37.247 20.161 1.00 0.00 H new +ATOM 0 HB2 SER H 120 23.066 35.298 19.242 1.00 0.00 H new +ATOM 0 HB3 SER H 120 22.067 35.899 18.207 1.00 0.00 H new +ATOM 0 HG SER H 120 23.930 37.063 18.261 1.00 0.00 H new +ATOM 5049 N VAL H 121 19.074 36.127 19.967 1.00 0.00 N +ATOM 5050 CA VAL H 121 17.799 35.434 19.799 1.00 0.00 C +ATOM 5051 C VAL H 121 17.332 35.410 18.339 1.00 0.00 C +ATOM 5052 O VAL H 121 17.017 36.439 17.750 1.00 0.00 O +ATOM 5053 CB VAL H 121 16.747 36.123 20.718 1.00 0.00 C +ATOM 5054 CG1 VAL H 121 15.396 35.407 20.631 1.00 0.00 C +ATOM 5055 CG2 VAL H 121 17.234 36.074 22.160 1.00 0.00 C +ATOM 0 H VAL H 121 19.005 36.977 20.076 1.00 0.00 H new +ATOM 0 HA VAL H 121 17.910 34.505 20.054 1.00 0.00 H new +ATOM 0 HB VAL H 121 16.637 37.041 20.425 1.00 0.00 H new +ATOM 0 HG11 VAL H 121 14.756 35.851 21.210 1.00 0.00 H new +ATOM 0 HG12 VAL H 121 15.075 35.431 19.716 1.00 0.00 H new +ATOM 0 HG13 VAL H 121 15.500 34.484 20.912 1.00 0.00 H new +ATOM 0 HG21 VAL H 121 16.582 36.502 22.737 1.00 0.00 H new +ATOM 0 HG22 VAL H 121 17.348 35.150 22.432 1.00 0.00 H new +ATOM 0 HG23 VAL H 121 18.082 36.539 22.231 1.00 0.00 H new +ATOM 5065 N TYR H 122 17.279 34.230 17.716 1.00 0.00 N +ATOM 5066 CA TYR H 122 16.884 34.100 16.321 1.00 0.00 C +ATOM 5067 C TYR H 122 15.463 33.553 16.212 1.00 0.00 C +ATOM 5068 O TYR H 122 15.169 32.531 16.822 1.00 0.00 O +ATOM 5069 CB TYR H 122 17.884 33.168 15.597 1.00 0.00 C +ATOM 5070 CG TYR H 122 19.325 33.694 15.609 1.00 0.00 C +ATOM 5071 CD1 TYR H 122 19.602 35.022 15.234 1.00 0.00 C +ATOM 5072 CD2 TYR H 122 20.372 32.859 16.023 1.00 0.00 C +ATOM 5073 CE1 TYR H 122 20.909 35.518 15.294 1.00 0.00 C +ATOM 5074 CE2 TYR H 122 21.680 33.350 16.085 1.00 0.00 C +ATOM 5075 CZ TYR H 122 21.941 34.673 15.714 1.00 0.00 C +ATOM 5076 OH TYR H 122 23.235 35.162 15.773 1.00 0.00 O +ATOM 0 H TYR H 122 17.473 33.483 18.096 1.00 0.00 H new +ATOM 0 HA TYR H 122 16.897 34.974 15.901 1.00 0.00 H new +ATOM 0 HB2 TYR H 122 17.862 32.294 16.016 1.00 0.00 H new +ATOM 0 HB3 TYR H 122 17.598 33.049 14.678 1.00 0.00 H new +ATOM 0 HD1 TYR H 122 18.912 35.574 14.944 1.00 0.00 H new +ATOM 0 HD2 TYR H 122 20.196 31.976 16.257 1.00 0.00 H new +ATOM 0 HE1 TYR H 122 21.089 36.399 15.057 1.00 0.00 H new +ATOM 0 HE2 TYR H 122 22.373 32.800 16.371 1.00 0.00 H new +ATOM 0 HH TYR H 122 23.752 34.556 16.040 1.00 0.00 H new +ATOM 5086 N PRO H 123 14.532 34.196 15.481 1.00 0.00 N +ATOM 5087 CA PRO H 123 13.204 33.657 15.151 1.00 0.00 C +ATOM 5088 C PRO H 123 13.240 32.426 14.245 1.00 0.00 C +ATOM 5089 O PRO H 123 13.966 32.408 13.247 1.00 0.00 O +ATOM 5090 CB PRO H 123 12.481 34.837 14.527 1.00 0.00 C +ATOM 5091 CG PRO H 123 13.593 35.645 13.905 1.00 0.00 C +ATOM 5092 CD PRO H 123 14.676 35.564 14.975 1.00 0.00 C +ATOM 0 HA PRO H 123 12.750 33.315 15.937 1.00 0.00 H new +ATOM 0 HB2 PRO H 123 11.835 34.549 13.863 1.00 0.00 H new +ATOM 0 HB3 PRO H 123 11.996 35.350 15.192 1.00 0.00 H new +ATOM 0 HG2 PRO H 123 13.887 35.269 13.061 1.00 0.00 H new +ATOM 0 HG3 PRO H 123 13.323 36.560 13.729 1.00 0.00 H new +ATOM 0 HD2 PRO H 123 15.559 35.720 14.606 1.00 0.00 H new +ATOM 0 HD3 PRO H 123 14.541 36.222 15.674 1.00 0.00 H new +ATOM 5100 N LEU H 124 12.492 31.375 14.604 1.00 0.00 N +ATOM 5101 CA LEU H 124 12.433 30.154 13.817 1.00 0.00 C +ATOM 5102 C LEU H 124 11.030 29.945 13.248 1.00 0.00 C +ATOM 5103 O LEU H 124 10.102 29.445 13.890 1.00 0.00 O +ATOM 5104 CB LEU H 124 12.815 28.950 14.670 1.00 0.00 C +ATOM 5105 CG LEU H 124 14.116 28.921 15.472 1.00 0.00 C +ATOM 5106 CD1 LEU H 124 14.184 27.583 16.182 1.00 0.00 C +ATOM 5107 CD2 LEU H 124 15.328 29.123 14.584 1.00 0.00 C +ATOM 0 H LEU H 124 12.006 31.358 15.314 1.00 0.00 H new +ATOM 0 HA LEU H 124 13.063 30.241 13.085 1.00 0.00 H new +ATOM 0 HB2 LEU H 124 12.092 28.810 15.301 1.00 0.00 H new +ATOM 0 HB3 LEU H 124 12.830 28.180 14.080 1.00 0.00 H new +ATOM 0 HG LEU H 124 14.123 29.649 16.113 1.00 0.00 H new +ATOM 0 HD11 LEU H 124 15.002 27.533 16.702 1.00 0.00 H new +ATOM 0 HD12 LEU H 124 13.420 27.491 16.772 1.00 0.00 H new +ATOM 0 HD13 LEU H 124 14.174 26.868 15.527 1.00 0.00 H new +ATOM 0 HD21 LEU H 124 16.133 29.099 15.125 1.00 0.00 H new +ATOM 0 HD22 LEU H 124 15.364 28.417 13.920 1.00 0.00 H new +ATOM 0 HD23 LEU H 124 15.264 29.982 14.139 1.00 0.00 H new +ATOM 5119 N ALA H 125 10.905 30.354 11.983 1.00 0.00 N +ATOM 5120 CA ALA H 125 9.661 30.297 11.220 1.00 0.00 C +ATOM 5121 C ALA H 125 9.661 29.163 10.195 1.00 0.00 C +ATOM 5122 O ALA H 125 10.725 28.872 9.648 1.00 0.00 O +ATOM 5123 CB ALA H 125 9.467 31.619 10.490 1.00 0.00 C +ATOM 0 H ALA H 125 11.562 30.681 11.535 1.00 0.00 H new +ATOM 0 HA ALA H 125 8.939 30.132 11.846 1.00 0.00 H new +ATOM 0 HB1 ALA H 125 8.642 31.589 9.980 1.00 0.00 H new +ATOM 0 HB2 ALA H 125 9.422 32.342 11.135 1.00 0.00 H new +ATOM 0 HB3 ALA H 125 10.213 31.769 9.889 1.00 0.00 H new +ATOM 5129 N PRO H 126 8.548 28.477 9.871 1.00 0.00 N +ATOM 5130 CA PRO H 126 8.506 27.384 8.896 1.00 0.00 C +ATOM 5131 C PRO H 126 9.055 27.662 7.498 1.00 0.00 C +ATOM 5132 O PRO H 126 9.079 28.822 7.082 1.00 0.00 O +ATOM 5133 CB PRO H 126 7.044 26.971 8.891 1.00 0.00 C +ATOM 5134 CG PRO H 126 6.301 28.185 9.393 1.00 0.00 C +ATOM 5135 CD PRO H 126 7.234 28.652 10.487 1.00 0.00 C +ATOM 0 HA PRO H 126 9.120 26.683 9.166 1.00 0.00 H new +ATOM 0 HB2 PRO H 126 6.751 26.722 8.000 1.00 0.00 H new +ATOM 0 HB3 PRO H 126 6.893 26.203 9.464 1.00 0.00 H new +ATOM 0 HG2 PRO H 126 6.180 28.855 8.702 1.00 0.00 H new +ATOM 0 HG3 PRO H 126 5.419 27.963 9.731 1.00 0.00 H new +ATOM 0 HD2 PRO H 126 7.070 29.576 10.733 1.00 0.00 H new +ATOM 0 HD3 PRO H 126 7.139 28.122 11.294 1.00 0.00 H new +ATOM 5143 N SER H 134 -2.358 21.766 10.164 1.00 0.00 N +ATOM 5144 CA SER H 134 -3.408 21.849 11.169 1.00 0.00 C +ATOM 5145 C SER H 134 -3.056 22.764 12.342 1.00 0.00 C +ATOM 5146 O SER H 134 -3.764 23.720 12.680 1.00 0.00 O +ATOM 5147 CB SER H 134 -3.703 20.454 11.700 1.00 0.00 C +ATOM 5148 OG SER H 134 -4.744 20.510 12.664 1.00 0.00 O +ATOM 0 HA SER H 134 -4.184 22.234 10.733 1.00 0.00 H new +ATOM 0 HB2 SER H 134 -3.960 19.870 10.970 1.00 0.00 H new +ATOM 0 HB3 SER H 134 -2.903 20.076 12.098 1.00 0.00 H new +ATOM 0 HG SER H 134 -4.902 19.737 12.951 1.00 0.00 H new +ATOM 5153 N MET H 135 -1.930 22.380 12.952 1.00 0.00 N +ATOM 5154 CA MET H 135 -1.308 23.036 14.088 1.00 0.00 C +ATOM 5155 C MET H 135 0.109 23.350 13.648 1.00 0.00 C +ATOM 5156 O MET H 135 0.806 22.467 13.148 1.00 0.00 O +ATOM 5157 CB MET H 135 -1.246 22.100 15.273 1.00 0.00 C +ATOM 5158 CG MET H 135 -2.533 21.907 16.039 1.00 0.00 C +ATOM 5159 SD MET H 135 -2.596 23.090 17.398 1.00 0.00 S +ATOM 5160 CE MET H 135 -1.920 22.079 18.683 1.00 0.00 C +ATOM 0 H MET H 135 -1.489 21.689 12.693 1.00 0.00 H new +ATOM 0 HA MET H 135 -1.807 23.825 14.351 1.00 0.00 H new +ATOM 0 HB2 MET H 135 -0.944 21.233 14.961 1.00 0.00 H new +ATOM 0 HB3 MET H 135 -0.572 22.431 15.888 1.00 0.00 H new +ATOM 0 HG2 MET H 135 -3.294 22.032 15.451 1.00 0.00 H new +ATOM 0 HG3 MET H 135 -2.586 21.001 16.382 1.00 0.00 H new +ATOM 0 HE1 MET H 135 -1.885 22.586 19.509 1.00 0.00 H new +ATOM 0 HE2 MET H 135 -2.480 21.297 18.808 1.00 0.00 H new +ATOM 0 HE3 MET H 135 -1.024 21.799 18.438 1.00 0.00 H new +ATOM 5170 N VAL H 136 0.560 24.594 13.811 1.00 0.00 N +ATOM 5171 CA VAL H 136 1.914 24.981 13.432 1.00 0.00 C +ATOM 5172 C VAL H 136 2.861 25.105 14.636 1.00 0.00 C +ATOM 5173 O VAL H 136 2.441 25.396 15.756 1.00 0.00 O +ATOM 5174 CB VAL H 136 1.779 26.308 12.612 1.00 0.00 C +ATOM 5175 CG1 VAL H 136 1.271 27.452 13.484 1.00 0.00 C +ATOM 5176 CG2 VAL H 136 3.124 26.643 11.988 1.00 0.00 C +ATOM 0 H VAL H 136 0.090 25.233 14.143 1.00 0.00 H new +ATOM 0 HA VAL H 136 2.329 24.291 12.891 1.00 0.00 H new +ATOM 0 HB VAL H 136 1.123 26.182 11.908 1.00 0.00 H new +ATOM 0 HG11 VAL H 136 1.198 28.258 12.950 1.00 0.00 H new +ATOM 0 HG12 VAL H 136 0.400 27.223 13.844 1.00 0.00 H new +ATOM 0 HG13 VAL H 136 1.892 27.603 14.214 1.00 0.00 H new +ATOM 0 HG21 VAL H 136 3.049 27.465 11.478 1.00 0.00 H new +ATOM 0 HG22 VAL H 136 3.786 26.757 12.688 1.00 0.00 H new +ATOM 0 HG23 VAL H 136 3.397 25.922 11.400 1.00 0.00 H new +ATOM 5186 N THR H 137 4.147 24.817 14.416 1.00 0.00 N +ATOM 5187 CA THR H 137 5.165 24.973 15.438 1.00 0.00 C +ATOM 5188 C THR H 137 6.148 26.039 14.981 1.00 0.00 C +ATOM 5189 O THR H 137 6.611 26.061 13.837 1.00 0.00 O +ATOM 5190 CB THR H 137 5.927 23.666 15.675 1.00 0.00 C +ATOM 5191 OG1 THR H 137 4.942 22.735 16.074 1.00 0.00 O +ATOM 5192 CG2 THR H 137 7.003 23.745 16.753 1.00 0.00 C +ATOM 0 H THR H 137 4.447 24.525 13.665 1.00 0.00 H new +ATOM 0 HA THR H 137 4.733 25.227 16.268 1.00 0.00 H new +ATOM 0 HB THR H 137 6.402 23.427 14.864 1.00 0.00 H new +ATOM 0 HG1 THR H 137 5.302 21.990 16.219 1.00 0.00 H new +ATOM 0 HG21 THR H 137 7.437 22.882 16.842 1.00 0.00 H new +ATOM 0 HG22 THR H 137 7.661 24.413 16.505 1.00 0.00 H new +ATOM 0 HG23 THR H 137 6.597 23.991 17.599 1.00 0.00 H new +ATOM 5200 N LEU H 138 6.410 26.953 15.922 1.00 0.00 N +ATOM 5201 CA LEU H 138 7.353 28.053 15.765 1.00 0.00 C +ATOM 5202 C LEU H 138 8.466 27.896 16.790 1.00 0.00 C +ATOM 5203 O LEU H 138 8.420 26.980 17.617 1.00 0.00 O +ATOM 5204 CB LEU H 138 6.629 29.365 15.989 1.00 0.00 C +ATOM 5205 CG LEU H 138 5.458 29.641 15.075 1.00 0.00 C +ATOM 5206 CD1 LEU H 138 4.770 30.896 15.513 1.00 0.00 C +ATOM 5207 CD2 LEU H 138 5.954 29.757 13.649 1.00 0.00 C +ATOM 0 H LEU H 138 6.028 26.945 16.693 1.00 0.00 H new +ATOM 0 HA LEU H 138 7.731 28.045 14.872 1.00 0.00 H new +ATOM 0 HB2 LEU H 138 6.313 29.387 16.906 1.00 0.00 H new +ATOM 0 HB3 LEU H 138 7.269 30.088 15.892 1.00 0.00 H new +ATOM 0 HG LEU H 138 4.819 28.913 15.119 1.00 0.00 H new +ATOM 0 HD11 LEU H 138 4.018 31.074 14.927 1.00 0.00 H new +ATOM 0 HD12 LEU H 138 4.452 30.790 16.423 1.00 0.00 H new +ATOM 0 HD13 LEU H 138 5.394 31.638 15.473 1.00 0.00 H new +ATOM 0 HD21 LEU H 138 5.205 29.934 13.059 1.00 0.00 H new +ATOM 0 HD22 LEU H 138 6.593 30.484 13.587 1.00 0.00 H new +ATOM 0 HD23 LEU H 138 6.382 28.927 13.387 1.00 0.00 H new +ATOM 5219 N GLY H 139 9.482 28.769 16.768 1.00 0.00 N +ATOM 5220 CA GLY H 139 10.552 28.673 17.751 1.00 0.00 C +ATOM 5221 C GLY H 139 11.423 29.912 17.882 1.00 0.00 C +ATOM 5222 O GLY H 139 11.262 30.896 17.170 1.00 0.00 O +ATOM 0 H GLY H 139 9.564 29.410 16.201 1.00 0.00 H new +ATOM 0 HA2 GLY H 139 10.160 28.478 18.617 1.00 0.00 H new +ATOM 0 HA3 GLY H 139 11.118 27.920 17.519 1.00 0.00 H new +ATOM 5226 N CYS H 140 12.322 29.876 18.866 1.00 0.00 N +ATOM 5227 CA CYS H 140 13.348 30.889 19.071 1.00 0.00 C +ATOM 5228 C CYS H 140 14.615 30.153 19.479 1.00 0.00 C +ATOM 5229 O CYS H 140 14.561 29.192 20.251 1.00 0.00 O +ATOM 5230 CB CYS H 140 13.010 31.861 20.186 1.00 0.00 C +ATOM 5231 SG CYS H 140 11.992 33.220 19.590 1.00 0.00 S +ATOM 0 H CYS H 140 12.350 29.242 19.447 1.00 0.00 H new +ATOM 0 HA CYS H 140 13.438 31.401 18.252 1.00 0.00 H new +ATOM 0 HB2 CYS H 140 12.543 31.392 20.895 1.00 0.00 H new +ATOM 0 HB3 CYS H 140 13.829 32.212 20.570 1.00 0.00 H new +ATOM 5236 N LEU H 141 15.750 30.552 18.889 1.00 0.00 N +ATOM 5237 CA LEU H 141 17.042 29.986 19.229 1.00 0.00 C +ATOM 5238 C LEU H 141 17.806 31.059 19.992 1.00 0.00 C +ATOM 5239 O LEU H 141 18.085 32.151 19.506 1.00 0.00 O +ATOM 5240 CB LEU H 141 17.791 29.596 17.955 1.00 0.00 C +ATOM 5241 CG LEU H 141 19.152 28.887 18.056 1.00 0.00 C +ATOM 5242 CD1 LEU H 141 18.975 27.497 18.637 1.00 0.00 C +ATOM 5243 CD2 LEU H 141 19.783 28.789 16.669 1.00 0.00 C +ATOM 0 H LEU H 141 15.782 31.159 18.281 1.00 0.00 H new +ATOM 0 HA LEU H 141 16.945 29.186 19.769 1.00 0.00 H new +ATOM 0 HB2 LEU H 141 17.204 29.023 17.438 1.00 0.00 H new +ATOM 0 HB3 LEU H 141 17.924 30.406 17.438 1.00 0.00 H new +ATOM 0 HG LEU H 141 19.733 29.400 18.639 1.00 0.00 H new +ATOM 0 HD11 LEU H 141 19.838 27.059 18.697 1.00 0.00 H new +ATOM 0 HD12 LEU H 141 18.585 27.563 19.523 1.00 0.00 H new +ATOM 0 HD13 LEU H 141 18.389 26.979 18.064 1.00 0.00 H new +ATOM 0 HD21 LEU H 141 20.641 28.342 16.735 1.00 0.00 H new +ATOM 0 HD22 LEU H 141 19.199 28.283 16.083 1.00 0.00 H new +ATOM 0 HD23 LEU H 141 19.910 29.680 16.307 1.00 0.00 H new +ATOM 5255 N VAL H 142 18.119 30.723 21.238 1.00 0.00 N +ATOM 5256 CA VAL H 142 18.830 31.600 22.156 1.00 0.00 C +ATOM 5257 C VAL H 142 20.273 31.104 22.156 1.00 0.00 C +ATOM 5258 O VAL H 142 20.682 30.232 22.930 1.00 0.00 O +ATOM 5259 CB VAL H 142 18.137 31.470 23.530 1.00 0.00 C +ATOM 5260 CG1 VAL H 142 18.794 32.393 24.541 1.00 0.00 C +ATOM 5261 CG2 VAL H 142 16.659 31.843 23.401 1.00 0.00 C +ATOM 0 H VAL H 142 17.918 29.960 21.580 1.00 0.00 H new +ATOM 0 HA VAL H 142 18.822 32.540 21.916 1.00 0.00 H new +ATOM 0 HB VAL H 142 18.220 30.552 23.832 1.00 0.00 H new +ATOM 0 HG11 VAL H 142 18.350 32.302 25.399 1.00 0.00 H new +ATOM 0 HG12 VAL H 142 19.730 32.156 24.635 1.00 0.00 H new +ATOM 0 HG13 VAL H 142 18.722 33.311 24.236 1.00 0.00 H new +ATOM 0 HG21 VAL H 142 16.227 31.760 24.266 1.00 0.00 H new +ATOM 0 HG22 VAL H 142 16.582 32.758 23.088 1.00 0.00 H new +ATOM 0 HG23 VAL H 142 16.229 31.248 22.767 1.00 0.00 H new +ATOM 5271 N LYS H 143 21.058 31.715 21.263 1.00 0.00 N +ATOM 5272 CA LYS H 143 22.402 31.239 20.975 1.00 0.00 C +ATOM 5273 C LYS H 143 23.538 32.098 21.480 1.00 0.00 C +ATOM 5274 O LYS H 143 23.524 33.326 21.424 1.00 0.00 O +ATOM 5275 CB LYS H 143 22.575 31.058 19.452 1.00 0.00 C +ATOM 5276 CG LYS H 143 23.878 30.391 19.010 1.00 0.00 C +ATOM 5277 CD LYS H 143 23.867 29.976 17.554 1.00 0.00 C +ATOM 5278 CE LYS H 143 25.087 29.138 17.195 1.00 0.00 C +ATOM 5279 NZ LYS H 143 25.085 27.852 17.879 1.00 0.00 N +ATOM 0 H LYS H 143 20.824 32.410 20.814 1.00 0.00 H new +ATOM 0 HA LYS H 143 22.467 30.403 21.463 1.00 0.00 H new +ATOM 0 HB2 LYS H 143 21.832 30.532 19.119 1.00 0.00 H new +ATOM 0 HB3 LYS H 143 22.517 31.930 19.030 1.00 0.00 H new +ATOM 0 HG2 LYS H 143 24.616 31.002 19.161 1.00 0.00 H new +ATOM 0 HG3 LYS H 143 24.039 29.610 19.562 1.00 0.00 H new +ATOM 0 HD2 LYS H 143 23.061 29.470 17.368 1.00 0.00 H new +ATOM 0 HD3 LYS H 143 23.841 30.767 16.993 1.00 0.00 H new +ATOM 0 HE2 LYS H 143 25.109 28.994 16.236 1.00 0.00 H new +ATOM 0 HE3 LYS H 143 25.893 29.626 17.427 1.00 0.00 H new +ATOM 0 HZ1 LYS H 143 25.644 27.295 17.467 1.00 0.00 H new +ATOM 0 HZ2 LYS H 143 25.347 27.964 18.722 1.00 0.00 H new +ATOM 0 HZ3 LYS H 143 24.263 27.510 17.866 1.00 0.00 H new +ATOM 5293 N GLY H 144 24.519 31.331 21.963 1.00 0.00 N +ATOM 5294 CA GLY H 144 25.817 31.825 22.382 1.00 0.00 C +ATOM 5295 C GLY H 144 25.844 32.841 23.503 1.00 0.00 C +ATOM 5296 O GLY H 144 26.330 33.949 23.286 1.00 0.00 O +ATOM 0 H GLY H 144 24.437 30.480 22.056 1.00 0.00 H new +ATOM 0 HA2 GLY H 144 26.354 31.064 22.653 1.00 0.00 H new +ATOM 0 HA3 GLY H 144 26.252 32.219 21.610 1.00 0.00 H new +ATOM 5300 N TYR H 145 25.342 32.503 24.692 1.00 0.00 N +ATOM 5301 CA TYR H 145 25.399 33.417 25.830 1.00 0.00 C +ATOM 5302 C TYR H 145 26.252 32.906 26.993 1.00 0.00 C +ATOM 5303 O TYR H 145 26.592 31.724 27.063 1.00 0.00 O +ATOM 5304 CB TYR H 145 23.975 33.703 26.357 1.00 0.00 C +ATOM 5305 CG TYR H 145 23.192 32.507 26.888 1.00 0.00 C +ATOM 5306 CD1 TYR H 145 22.540 31.641 26.011 1.00 0.00 C +ATOM 5307 CD2 TYR H 145 23.148 32.269 28.260 1.00 0.00 C +ATOM 5308 CE1 TYR H 145 21.849 30.533 26.497 1.00 0.00 C +ATOM 5309 CE2 TYR H 145 22.460 31.163 28.755 1.00 0.00 C +ATOM 5310 CZ TYR H 145 21.818 30.303 27.870 1.00 0.00 C +ATOM 5311 OH TYR H 145 21.171 29.194 28.367 1.00 0.00 O +ATOM 0 H TYR H 145 24.964 31.748 24.859 1.00 0.00 H new +ATOM 0 HA TYR H 145 25.819 34.224 25.494 1.00 0.00 H new +ATOM 0 HB2 TYR H 145 24.040 34.362 27.066 1.00 0.00 H new +ATOM 0 HB3 TYR H 145 23.462 34.108 25.640 1.00 0.00 H new +ATOM 0 HD1 TYR H 145 22.567 31.804 25.096 1.00 0.00 H new +ATOM 0 HD2 TYR H 145 23.578 32.849 28.846 1.00 0.00 H new +ATOM 0 HE1 TYR H 145 21.414 29.955 25.912 1.00 0.00 H new +ATOM 0 HE2 TYR H 145 22.430 31.001 29.670 1.00 0.00 H new +ATOM 0 HH TYR H 145 21.340 29.114 29.186 1.00 0.00 H new +ATOM 5321 N PHE H 146 26.598 33.781 27.937 1.00 0.00 N +ATOM 5322 CA PHE H 146 27.289 33.364 29.147 1.00 0.00 C +ATOM 5323 C PHE H 146 27.082 34.426 30.226 1.00 0.00 C +ATOM 5324 O PHE H 146 27.201 35.613 29.931 1.00 0.00 O +ATOM 5325 CB PHE H 146 28.788 33.183 28.890 1.00 0.00 C +ATOM 5326 CG PHE H 146 29.445 32.328 29.973 1.00 0.00 C +ATOM 5327 CD1 PHE H 146 29.358 30.929 29.912 1.00 0.00 C +ATOM 5328 CD2 PHE H 146 30.117 32.943 31.039 1.00 0.00 C +ATOM 5329 CE1 PHE H 146 29.937 30.156 30.921 1.00 0.00 C +ATOM 5330 CE2 PHE H 146 30.690 32.155 32.039 1.00 0.00 C +ATOM 5331 CZ PHE H 146 30.600 30.766 31.983 1.00 0.00 C +ATOM 0 H PHE H 146 26.439 34.625 27.891 1.00 0.00 H new +ATOM 0 HA PHE H 146 26.926 32.512 29.437 1.00 0.00 H new +ATOM 0 HB2 PHE H 146 28.921 32.767 28.024 1.00 0.00 H new +ATOM 0 HB3 PHE H 146 29.219 34.052 28.857 1.00 0.00 H new +ATOM 0 HD1 PHE H 146 28.917 30.519 29.203 1.00 0.00 H new +ATOM 0 HD2 PHE H 146 30.181 33.870 31.080 1.00 0.00 H new +ATOM 0 HE1 PHE H 146 29.879 29.229 30.883 1.00 0.00 H new +ATOM 0 HE2 PHE H 146 31.135 32.560 32.748 1.00 0.00 H new +ATOM 0 HZ PHE H 146 30.982 30.247 32.654 1.00 0.00 H new +ATOM 5341 N PRO H 147 26.753 34.101 31.484 1.00 0.00 N +ATOM 5342 CA PRO H 147 26.471 32.760 31.981 1.00 0.00 C +ATOM 5343 C PRO H 147 24.993 32.379 32.042 1.00 0.00 C +ATOM 5344 O PRO H 147 24.124 33.107 31.579 1.00 0.00 O +ATOM 5345 CB PRO H 147 27.146 32.800 33.316 1.00 0.00 C +ATOM 5346 CG PRO H 147 26.715 34.154 33.838 1.00 0.00 C +ATOM 5347 CD PRO H 147 26.915 35.028 32.605 1.00 0.00 C +ATOM 0 HA PRO H 147 26.794 32.062 31.390 1.00 0.00 H new +ATOM 0 HB2 PRO H 147 26.854 32.077 33.893 1.00 0.00 H new +ATOM 0 HB3 PRO H 147 28.110 32.730 33.239 1.00 0.00 H new +ATOM 0 HG2 PRO H 147 25.793 34.153 34.140 1.00 0.00 H new +ATOM 0 HG3 PRO H 147 27.258 34.447 34.586 1.00 0.00 H new +ATOM 0 HD2 PRO H 147 26.264 35.746 32.569 1.00 0.00 H new +ATOM 0 HD3 PRO H 147 27.793 35.441 32.601 1.00 0.00 H new +ATOM 5355 N GLU H 148 24.698 31.205 32.599 1.00 0.00 N +ATOM 5356 CA GLU H 148 23.337 30.796 32.951 1.00 0.00 C +ATOM 5357 C GLU H 148 22.782 31.713 34.051 1.00 0.00 C +ATOM 5358 O GLU H 148 23.579 32.280 34.799 1.00 0.00 O +ATOM 5359 CB GLU H 148 23.332 29.367 33.476 1.00 0.00 C +ATOM 5360 CG GLU H 148 23.528 28.310 32.419 1.00 0.00 C +ATOM 5361 CD GLU H 148 22.265 27.844 31.695 1.00 0.00 C +ATOM 5362 OE1 GLU H 148 21.512 28.671 31.168 1.00 0.00 O +ATOM 5363 OE2 GLU H 148 22.045 26.629 31.661 1.00 0.00 O +ATOM 0 H GLU H 148 25.293 30.613 32.786 1.00 0.00 H new +ATOM 0 HA GLU H 148 22.788 30.856 32.154 1.00 0.00 H new +ATOM 0 HB2 GLU H 148 24.032 29.277 34.141 1.00 0.00 H new +ATOM 0 HB3 GLU H 148 22.489 29.204 33.928 1.00 0.00 H new +ATOM 0 HG2 GLU H 148 24.151 28.650 31.758 1.00 0.00 H new +ATOM 0 HG3 GLU H 148 23.946 27.538 32.832 1.00 0.00 H new +ATOM 5370 N PRO H 149 21.474 31.945 34.228 1.00 0.00 N +ATOM 5371 CA PRO H 149 20.384 31.443 33.398 1.00 0.00 C +ATOM 5372 C PRO H 149 19.872 32.385 32.299 1.00 0.00 C +ATOM 5373 O PRO H 149 20.270 33.538 32.122 1.00 0.00 O +ATOM 5374 CB PRO H 149 19.328 31.113 34.428 1.00 0.00 C +ATOM 5375 CG PRO H 149 19.399 32.362 35.295 1.00 0.00 C +ATOM 5376 CD PRO H 149 20.918 32.585 35.422 1.00 0.00 C +ATOM 0 HA PRO H 149 20.673 30.693 32.856 1.00 0.00 H new +ATOM 0 HB2 PRO H 149 18.452 30.986 34.032 1.00 0.00 H new +ATOM 0 HB3 PRO H 149 19.534 30.306 34.924 1.00 0.00 H new +ATOM 0 HG2 PRO H 149 18.956 33.118 34.879 1.00 0.00 H new +ATOM 0 HG3 PRO H 149 18.979 32.228 36.159 1.00 0.00 H new +ATOM 0 HD2 PRO H 149 21.137 33.530 35.453 1.00 0.00 H new +ATOM 0 HD3 PRO H 149 21.268 32.186 36.234 1.00 0.00 H new +ATOM 5384 N VAL H 150 18.909 31.820 31.585 1.00 0.00 N +ATOM 5385 CA VAL H 150 18.118 32.543 30.621 1.00 0.00 C +ATOM 5386 C VAL H 150 16.679 32.125 30.914 1.00 0.00 C +ATOM 5387 O VAL H 150 16.450 31.005 31.382 1.00 0.00 O +ATOM 5388 CB VAL H 150 18.634 32.145 29.199 1.00 0.00 C +ATOM 5389 CG1 VAL H 150 17.533 31.845 28.194 1.00 0.00 C +ATOM 5390 CG2 VAL H 150 19.391 33.345 28.662 1.00 0.00 C +ATOM 0 H VAL H 150 18.698 30.989 31.653 1.00 0.00 H new +ATOM 0 HA VAL H 150 18.178 33.510 30.666 1.00 0.00 H new +ATOM 0 HB VAL H 150 19.162 31.338 29.300 1.00 0.00 H new +ATOM 0 HG11 VAL H 150 17.929 31.607 27.341 1.00 0.00 H new +ATOM 0 HG12 VAL H 150 16.993 31.106 28.516 1.00 0.00 H new +ATOM 0 HG13 VAL H 150 16.974 32.630 28.083 1.00 0.00 H new +ATOM 0 HG21 VAL H 150 19.732 33.143 27.776 1.00 0.00 H new +ATOM 0 HG22 VAL H 150 18.795 34.108 28.612 1.00 0.00 H new +ATOM 0 HG23 VAL H 150 20.132 33.552 29.253 1.00 0.00 H new +ATOM 5400 N THR H 151 15.688 33.013 30.747 1.00 0.00 N +ATOM 5401 CA THR H 151 14.287 32.595 30.836 1.00 0.00 C +ATOM 5402 C THR H 151 13.489 33.026 29.608 1.00 0.00 C +ATOM 5403 O THR H 151 13.510 34.187 29.193 1.00 0.00 O +ATOM 5404 CB THR H 151 13.558 33.149 32.106 1.00 0.00 C +ATOM 5405 OG1 THR H 151 13.865 34.527 32.215 1.00 0.00 O +ATOM 5406 CG2 THR H 151 13.932 32.389 33.362 1.00 0.00 C +ATOM 0 H THR H 151 15.806 33.849 30.584 1.00 0.00 H new +ATOM 0 HA THR H 151 14.320 31.627 30.893 1.00 0.00 H new +ATOM 0 HB THR H 151 12.601 33.028 32.008 1.00 0.00 H new +ATOM 0 HG1 THR H 151 13.482 34.847 32.891 1.00 0.00 H new +ATOM 0 HG21 THR H 151 13.459 32.765 34.121 1.00 0.00 H new +ATOM 0 HG22 THR H 151 13.689 31.455 33.260 1.00 0.00 H new +ATOM 0 HG23 THR H 151 14.888 32.459 33.510 1.00 0.00 H new +ATOM 5414 N VAL H 152 12.773 32.051 29.030 1.00 0.00 N +ATOM 5415 CA VAL H 152 11.982 32.237 27.819 1.00 0.00 C +ATOM 5416 C VAL H 152 10.483 32.178 28.096 1.00 0.00 C +ATOM 5417 O VAL H 152 10.008 31.255 28.751 1.00 0.00 O +ATOM 5418 CB VAL H 152 12.330 31.141 26.758 1.00 0.00 C +ATOM 5419 CG1 VAL H 152 11.651 31.434 25.420 1.00 0.00 C +ATOM 5420 CG2 VAL H 152 13.832 31.098 26.539 1.00 0.00 C +ATOM 0 H VAL H 152 12.737 31.250 29.342 1.00 0.00 H new +ATOM 0 HA VAL H 152 12.203 33.118 27.480 1.00 0.00 H new +ATOM 0 HB VAL H 152 12.012 30.289 27.095 1.00 0.00 H new +ATOM 0 HG11 VAL H 152 11.882 30.742 24.781 1.00 0.00 H new +ATOM 0 HG12 VAL H 152 10.689 31.452 25.542 1.00 0.00 H new +ATOM 0 HG13 VAL H 152 11.951 32.294 25.086 1.00 0.00 H new +ATOM 0 HG21 VAL H 152 14.044 30.418 25.881 1.00 0.00 H new +ATOM 0 HG22 VAL H 152 14.138 31.962 26.220 1.00 0.00 H new +ATOM 0 HG23 VAL H 152 14.275 30.887 27.376 1.00 0.00 H new +ATOM 5430 N THR H 153 9.724 33.186 27.656 1.00 0.00 N +ATOM 5431 CA THR H 153 8.272 33.135 27.642 1.00 0.00 C +ATOM 5432 C THR H 153 7.812 33.353 26.202 1.00 0.00 C +ATOM 5433 O THR H 153 8.572 33.742 25.321 1.00 0.00 O +ATOM 5434 CB THR H 153 7.584 34.231 28.521 1.00 0.00 C +ATOM 5435 OG1 THR H 153 8.094 35.485 28.111 1.00 0.00 O +ATOM 5436 CG2 THR H 153 7.790 34.009 30.002 1.00 0.00 C +ATOM 0 H THR H 153 10.048 33.924 27.355 1.00 0.00 H new +ATOM 0 HA THR H 153 8.018 32.273 28.007 1.00 0.00 H new +ATOM 0 HB THR H 153 6.624 34.191 28.390 1.00 0.00 H new +ATOM 0 HG1 THR H 153 7.673 35.751 27.435 1.00 0.00 H new +ATOM 0 HG21 THR H 153 7.345 34.713 30.500 1.00 0.00 H new +ATOM 0 HG22 THR H 153 7.418 33.150 30.255 1.00 0.00 H new +ATOM 0 HG23 THR H 153 8.739 34.022 30.202 1.00 0.00 H new +ATOM 5444 N TRP H 154 6.542 33.061 25.952 1.00 0.00 N +ATOM 5445 CA TRP H 154 5.903 33.256 24.663 1.00 0.00 C +ATOM 5446 C TRP H 154 4.643 34.072 24.916 1.00 0.00 C +ATOM 5447 O TRP H 154 3.832 33.758 25.795 1.00 0.00 O +ATOM 5448 CB TRP H 154 5.545 31.906 24.036 1.00 0.00 C +ATOM 5449 CG TRP H 154 6.743 31.179 23.434 1.00 0.00 C +ATOM 5450 CD1 TRP H 154 7.396 30.192 24.117 1.00 0.00 C +ATOM 5451 CD2 TRP H 154 7.269 31.387 22.182 1.00 0.00 C +ATOM 5452 NE1 TRP H 154 8.327 29.762 23.310 1.00 0.00 N +ATOM 5453 CE2 TRP H 154 8.300 30.432 22.144 1.00 0.00 C +ATOM 5454 CE3 TRP H 154 7.025 32.219 21.079 1.00 0.00 C +ATOM 5455 CZ2 TRP H 154 9.100 30.302 21.001 1.00 0.00 C +ATOM 5456 CZ3 TRP H 154 7.824 32.087 19.937 1.00 0.00 C +ATOM 5457 CH2 TRP H 154 8.846 31.134 19.902 1.00 0.00 C +ATOM 0 H TRP H 154 6.014 32.734 26.547 1.00 0.00 H new +ATOM 0 HA TRP H 154 6.496 33.714 24.048 1.00 0.00 H new +ATOM 0 HB2 TRP H 154 5.139 31.341 24.712 1.00 0.00 H new +ATOM 0 HB3 TRP H 154 4.879 32.045 23.345 1.00 0.00 H new +ATOM 0 HD1 TRP H 154 7.215 29.890 24.978 1.00 0.00 H new +ATOM 0 HE1 TRP H 154 8.884 29.134 23.499 1.00 0.00 H new +ATOM 0 HE3 TRP H 154 6.342 32.850 21.106 1.00 0.00 H new +ATOM 0 HZ2 TRP H 154 9.787 29.675 20.972 1.00 0.00 H new +ATOM 0 HZ3 TRP H 154 7.675 32.634 19.200 1.00 0.00 H new +ATOM 0 HH2 TRP H 154 9.367 31.051 19.136 1.00 0.00 H new +ATOM 5468 N ASN H 155 4.533 35.167 24.156 1.00 0.00 N +ATOM 5469 CA ASN H 155 3.448 36.124 24.258 1.00 0.00 C +ATOM 5470 C ASN H 155 3.176 36.619 25.668 1.00 0.00 C +ATOM 5471 O ASN H 155 2.034 36.741 26.107 1.00 0.00 O +ATOM 5472 CB ASN H 155 2.182 35.500 23.652 1.00 0.00 C +ATOM 5473 CG ASN H 155 2.153 35.574 22.131 1.00 0.00 C +ATOM 5474 OD1 ASN H 155 3.093 36.044 21.499 1.00 0.00 O +ATOM 5475 ND2 ASN H 155 1.073 35.134 21.490 1.00 0.00 N +ATOM 0 H ASN H 155 5.109 35.372 23.551 1.00 0.00 H new +ATOM 0 HA ASN H 155 3.720 36.913 23.764 1.00 0.00 H new +ATOM 0 HB2 ASN H 155 2.121 34.572 23.927 1.00 0.00 H new +ATOM 0 HB3 ASN H 155 1.402 35.953 24.008 1.00 0.00 H new +ATOM 0 HD21 ASN H 155 1.034 35.179 20.632 1.00 0.00 H new +ATOM 0 HD22 ASN H 155 0.414 34.804 21.934 1.00 0.00 H new +ATOM 5482 N SER H 156 4.283 36.871 26.381 1.00 0.00 N +ATOM 5483 CA SER H 156 4.285 37.359 27.761 1.00 0.00 C +ATOM 5484 C SER H 156 3.587 36.434 28.772 1.00 0.00 C +ATOM 5485 O SER H 156 2.911 36.867 29.713 1.00 0.00 O +ATOM 5486 CB SER H 156 3.650 38.764 27.779 1.00 0.00 C +ATOM 5487 OG SER H 156 4.343 39.674 26.942 1.00 0.00 O +ATOM 0 H SER H 156 5.074 36.758 26.062 1.00 0.00 H new +ATOM 0 HA SER H 156 5.210 37.384 28.053 1.00 0.00 H new +ATOM 0 HB2 SER H 156 2.725 38.703 27.493 1.00 0.00 H new +ATOM 0 HB3 SER H 156 3.644 39.103 28.688 1.00 0.00 H new +ATOM 0 HG SER H 156 3.970 40.426 26.975 1.00 0.00 H new +ATOM 5493 N GLY H 157 3.759 35.122 28.586 1.00 0.00 N +ATOM 5494 CA GLY H 157 3.138 34.148 29.463 1.00 0.00 C +ATOM 5495 C GLY H 157 1.747 33.729 29.020 1.00 0.00 C +ATOM 5496 O GLY H 157 1.116 32.954 29.737 1.00 0.00 O +ATOM 0 H GLY H 157 4.234 34.783 27.954 1.00 0.00 H new +ATOM 0 HA2 GLY H 157 3.704 33.362 29.512 1.00 0.00 H new +ATOM 0 HA3 GLY H 157 3.086 34.517 30.359 1.00 0.00 H new +ATOM 5500 N SER H 158 1.217 34.207 27.882 1.00 0.00 N +ATOM 5501 CA SER H 158 -0.089 33.748 27.417 1.00 0.00 C +ATOM 5502 C SER H 158 -0.092 32.433 26.668 1.00 0.00 C +ATOM 5503 O SER H 158 -1.123 31.763 26.636 1.00 0.00 O +ATOM 5504 CB SER H 158 -0.737 34.764 26.527 1.00 0.00 C +ATOM 5505 OG SER H 158 -1.189 35.753 27.421 1.00 0.00 O +ATOM 0 H SER H 158 1.597 34.789 27.376 1.00 0.00 H new +ATOM 0 HA SER H 158 -0.581 33.616 28.242 1.00 0.00 H new +ATOM 0 HB2 SER H 158 -0.108 35.126 25.883 1.00 0.00 H new +ATOM 0 HB3 SER H 158 -1.470 34.379 26.022 1.00 0.00 H new +ATOM 0 HG SER H 158 -1.568 36.367 26.991 1.00 0.00 H new +ATOM 5511 N LEU H 159 1.027 32.038 26.052 1.00 0.00 N +ATOM 5512 CA LEU H 159 1.113 30.729 25.428 1.00 0.00 C +ATOM 5513 C LEU H 159 1.995 29.919 26.348 1.00 0.00 C +ATOM 5514 O LEU H 159 2.984 30.440 26.855 1.00 0.00 O +ATOM 5515 CB LEU H 159 1.712 30.856 24.028 1.00 0.00 C +ATOM 5516 CG LEU H 159 0.802 31.585 23.044 1.00 0.00 C +ATOM 5517 CD1 LEU H 159 1.557 31.830 21.758 1.00 0.00 C +ATOM 5518 CD2 LEU H 159 -0.464 30.762 22.797 1.00 0.00 C +ATOM 0 H LEU H 159 1.740 32.515 25.988 1.00 0.00 H new +ATOM 0 HA LEU H 159 0.248 30.306 25.312 1.00 0.00 H new +ATOM 0 HB2 LEU H 159 2.558 31.328 24.087 1.00 0.00 H new +ATOM 0 HB3 LEU H 159 1.905 29.970 23.684 1.00 0.00 H new +ATOM 0 HG LEU H 159 0.533 32.441 23.412 1.00 0.00 H new +ATOM 0 HD11 LEU H 159 0.983 32.293 21.129 1.00 0.00 H new +ATOM 0 HD12 LEU H 159 2.340 32.373 21.941 1.00 0.00 H new +ATOM 0 HD13 LEU H 159 1.834 30.981 21.378 1.00 0.00 H new +ATOM 0 HD21 LEU H 159 -1.038 31.231 22.171 1.00 0.00 H new +ATOM 0 HD22 LEU H 159 -0.222 29.898 22.428 1.00 0.00 H new +ATOM 0 HD23 LEU H 159 -0.936 30.635 23.635 1.00 0.00 H new +ATOM 5530 N SER H 160 1.686 28.641 26.573 1.00 0.00 N +ATOM 5531 CA SER H 160 2.372 27.890 27.609 1.00 0.00 C +ATOM 5532 C SER H 160 2.390 26.390 27.428 1.00 0.00 C +ATOM 5533 O SER H 160 3.441 25.753 27.491 1.00 0.00 O +ATOM 5534 CB SER H 160 1.724 28.231 28.954 1.00 0.00 C +ATOM 5535 OG SER H 160 2.244 27.468 30.027 1.00 0.00 O +ATOM 0 H SER H 160 1.089 28.200 26.139 1.00 0.00 H new +ATOM 0 HA SER H 160 3.303 28.156 27.562 1.00 0.00 H new +ATOM 0 HB2 SER H 160 1.855 29.174 29.141 1.00 0.00 H new +ATOM 0 HB3 SER H 160 0.767 28.084 28.893 1.00 0.00 H new +ATOM 0 HG SER H 160 1.861 27.690 30.741 1.00 0.00 H new +ATOM 5541 N SER H 161 1.199 25.835 27.237 1.00 0.00 N +ATOM 5542 CA SER H 161 1.018 24.396 27.132 1.00 0.00 C +ATOM 5543 C SER H 161 1.597 23.751 25.875 1.00 0.00 C +ATOM 5544 O SER H 161 1.945 22.565 25.879 1.00 0.00 O +ATOM 5545 CB SER H 161 -0.484 24.098 27.253 1.00 0.00 C +ATOM 5546 OG SER H 161 -1.275 24.740 26.255 1.00 0.00 O +ATOM 0 H SER H 161 0.470 26.286 27.164 1.00 0.00 H new +ATOM 0 HA SER H 161 1.527 23.995 27.854 1.00 0.00 H new +ATOM 0 HB2 SER H 161 -0.622 23.139 27.197 1.00 0.00 H new +ATOM 0 HB3 SER H 161 -0.792 24.378 28.129 1.00 0.00 H new +ATOM 0 HG SER H 161 -2.083 24.542 26.368 1.00 0.00 H new +ATOM 5552 N GLY H 162 1.705 24.531 24.792 1.00 0.00 N +ATOM 5553 CA GLY H 162 2.349 24.061 23.576 1.00 0.00 C +ATOM 5554 C GLY H 162 3.830 24.431 23.554 1.00 0.00 C +ATOM 5555 O GLY H 162 4.499 24.270 22.532 1.00 0.00 O +ATOM 0 H GLY H 162 1.408 25.337 24.749 1.00 0.00 H new +ATOM 0 HA2 GLY H 162 2.253 23.098 23.508 1.00 0.00 H new +ATOM 0 HA3 GLY H 162 1.906 24.445 22.803 1.00 0.00 H new +ATOM 5559 N VAL H 163 4.364 24.924 24.682 1.00 0.00 N +ATOM 5560 CA VAL H 163 5.751 25.346 24.782 1.00 0.00 C +ATOM 5561 C VAL H 163 6.610 24.236 25.354 1.00 0.00 C +ATOM 5562 O VAL H 163 6.211 23.480 26.241 1.00 0.00 O +ATOM 5563 CB VAL H 163 5.863 26.614 25.673 1.00 0.00 C +ATOM 5564 CG1 VAL H 163 7.291 27.116 25.775 1.00 0.00 C +ATOM 5565 CG2 VAL H 163 5.047 27.725 25.048 1.00 0.00 C +ATOM 0 H VAL H 163 3.919 25.020 25.412 1.00 0.00 H new +ATOM 0 HA VAL H 163 6.070 25.555 23.890 1.00 0.00 H new +ATOM 0 HB VAL H 163 5.545 26.374 26.558 1.00 0.00 H new +ATOM 0 HG11 VAL H 163 7.317 27.906 26.338 1.00 0.00 H new +ATOM 0 HG12 VAL H 163 7.850 26.425 26.162 1.00 0.00 H new +ATOM 0 HG13 VAL H 163 7.620 27.339 24.890 1.00 0.00 H new +ATOM 0 HG21 VAL H 163 5.111 28.522 25.597 1.00 0.00 H new +ATOM 0 HG22 VAL H 163 5.388 27.917 24.160 1.00 0.00 H new +ATOM 0 HG23 VAL H 163 4.119 27.449 24.985 1.00 0.00 H new +ATOM 5575 N HIS H 164 7.804 24.142 24.782 1.00 0.00 N +ATOM 5576 CA HIS H 164 8.814 23.200 25.213 1.00 0.00 C +ATOM 5577 C HIS H 164 10.111 23.991 25.121 1.00 0.00 C +ATOM 5578 O HIS H 164 10.559 24.310 24.020 1.00 0.00 O +ATOM 5579 CB HIS H 164 8.873 21.967 24.284 1.00 0.00 C +ATOM 5580 CG HIS H 164 7.614 21.101 24.290 1.00 0.00 C +ATOM 5581 ND1 HIS H 164 6.718 21.013 23.320 1.00 0.00 N +ATOM 5582 CD2 HIS H 164 7.194 20.277 25.319 1.00 0.00 C +ATOM 5583 CE1 HIS H 164 5.785 20.185 23.718 1.00 0.00 C +ATOM 5584 NE2 HIS H 164 6.073 19.741 24.918 1.00 0.00 N +ATOM 0 H HIS H 164 8.050 24.635 24.121 1.00 0.00 H new +ATOM 0 HA HIS H 164 8.636 22.855 26.102 1.00 0.00 H new +ATOM 0 HB2 HIS H 164 9.039 22.268 23.377 1.00 0.00 H new +ATOM 0 HB3 HIS H 164 9.629 21.418 24.543 1.00 0.00 H new +ATOM 0 HD1 HIS H 164 6.744 21.425 22.565 1.00 0.00 H new +ATOM 0 HD2 HIS H 164 7.623 20.134 26.132 1.00 0.00 H new +ATOM 0 HE1 HIS H 164 5.033 19.948 23.225 1.00 0.00 H new +ATOM 0 HE2 HIS H 164 5.598 19.184 25.370 1.00 0.00 H new +ATOM 5593 N THR H 165 10.671 24.402 26.272 1.00 0.00 N +ATOM 5594 CA THR H 165 11.952 25.100 26.319 1.00 0.00 C +ATOM 5595 C THR H 165 13.010 24.089 26.723 1.00 0.00 C +ATOM 5596 O THR H 165 12.848 23.280 27.638 1.00 0.00 O +ATOM 5597 CB THR H 165 11.914 26.266 27.325 1.00 0.00 C +ATOM 5598 OG1 THR H 165 10.966 27.169 26.779 1.00 0.00 O +ATOM 5599 CG2 THR H 165 13.234 27.018 27.518 1.00 0.00 C +ATOM 0 H THR H 165 10.312 24.280 27.044 1.00 0.00 H new +ATOM 0 HA THR H 165 12.153 25.480 25.449 1.00 0.00 H new +ATOM 0 HB THR H 165 11.704 25.909 28.202 1.00 0.00 H new +ATOM 0 HG1 THR H 165 10.892 27.837 27.283 1.00 0.00 H new +ATOM 0 HG21 THR H 165 13.110 27.729 28.166 1.00 0.00 H new +ATOM 0 HG22 THR H 165 13.913 26.404 27.839 1.00 0.00 H new +ATOM 0 HG23 THR H 165 13.517 27.398 26.672 1.00 0.00 H new +ATOM 5607 N PHE H 166 14.119 24.174 25.991 1.00 0.00 N +ATOM 5608 CA PHE H 166 15.206 23.212 26.093 1.00 0.00 C +ATOM 5609 C PHE H 166 16.375 23.625 26.966 1.00 0.00 C +ATOM 5610 O PHE H 166 16.883 24.742 26.837 1.00 0.00 O +ATOM 5611 CB PHE H 166 15.696 22.884 24.672 1.00 0.00 C +ATOM 5612 CG PHE H 166 14.552 22.189 23.956 1.00 0.00 C +ATOM 5613 CD1 PHE H 166 14.372 20.818 24.126 1.00 0.00 C +ATOM 5614 CD2 PHE H 166 13.641 22.929 23.201 1.00 0.00 C +ATOM 5615 CE1 PHE H 166 13.274 20.199 23.548 1.00 0.00 C +ATOM 5616 CE2 PHE H 166 12.547 22.295 22.629 1.00 0.00 C +ATOM 5617 CZ PHE H 166 12.362 20.934 22.802 1.00 0.00 C +ATOM 0 H PHE H 166 14.260 24.799 25.417 1.00 0.00 H new +ATOM 0 HA PHE H 166 14.837 22.436 26.543 1.00 0.00 H new +ATOM 0 HB2 PHE H 166 15.953 23.693 24.203 1.00 0.00 H new +ATOM 0 HB3 PHE H 166 16.479 22.312 24.703 1.00 0.00 H new +ATOM 0 HD1 PHE H 166 14.983 20.323 24.623 1.00 0.00 H new +ATOM 0 HD2 PHE H 166 13.766 23.843 23.082 1.00 0.00 H new +ATOM 0 HE1 PHE H 166 13.147 19.285 23.661 1.00 0.00 H new +ATOM 0 HE2 PHE H 166 11.936 22.786 22.128 1.00 0.00 H new +ATOM 0 HZ PHE H 166 11.627 20.512 22.419 1.00 0.00 H new +ATOM 5627 N PRO H 167 16.803 22.732 27.878 1.00 0.00 N +ATOM 5628 CA PRO H 167 18.005 22.871 28.687 1.00 0.00 C +ATOM 5629 C PRO H 167 19.218 23.293 27.888 1.00 0.00 C +ATOM 5630 O PRO H 167 19.560 22.656 26.893 1.00 0.00 O +ATOM 5631 CB PRO H 167 18.161 21.519 29.332 1.00 0.00 C +ATOM 5632 CG PRO H 167 16.725 21.140 29.583 1.00 0.00 C +ATOM 5633 CD PRO H 167 16.086 21.514 28.257 1.00 0.00 C +ATOM 0 HA PRO H 167 17.926 23.583 29.341 1.00 0.00 H new +ATOM 0 HB2 PRO H 167 18.609 20.886 28.750 1.00 0.00 H new +ATOM 0 HB3 PRO H 167 18.676 21.563 30.153 1.00 0.00 H new +ATOM 0 HG2 PRO H 167 16.625 20.196 29.785 1.00 0.00 H new +ATOM 0 HG3 PRO H 167 16.341 21.631 30.326 1.00 0.00 H new +ATOM 0 HD2 PRO H 167 16.195 20.813 27.596 1.00 0.00 H new +ATOM 0 HD3 PRO H 167 15.133 21.672 28.349 1.00 0.00 H new +ATOM 5641 N ALA H 168 19.838 24.405 28.298 1.00 0.00 N +ATOM 5642 CA ALA H 168 21.024 24.884 27.617 1.00 0.00 C +ATOM 5643 C ALA H 168 22.158 23.873 27.633 1.00 0.00 C +ATOM 5644 O ALA H 168 22.301 23.047 28.542 1.00 0.00 O +ATOM 5645 CB ALA H 168 21.533 26.148 28.260 1.00 0.00 C +ATOM 0 H ALA H 168 19.584 24.887 28.964 1.00 0.00 H new +ATOM 0 HA ALA H 168 20.755 25.043 26.699 1.00 0.00 H new +ATOM 0 HB1 ALA H 168 22.326 26.453 27.792 1.00 0.00 H new +ATOM 0 HB2 ALA H 168 20.848 26.833 28.215 1.00 0.00 H new +ATOM 0 HB3 ALA H 168 21.754 25.973 29.188 1.00 0.00 H new +ATOM 5651 N VAL H 169 22.908 23.914 26.532 1.00 0.00 N +ATOM 5652 CA VAL H 169 24.061 23.053 26.351 1.00 0.00 C +ATOM 5653 C VAL H 169 25.225 23.983 26.049 1.00 0.00 C +ATOM 5654 O VAL H 169 25.160 24.878 25.202 1.00 0.00 O +ATOM 5655 CB VAL H 169 23.824 22.045 25.182 1.00 0.00 C +ATOM 5656 CG1 VAL H 169 25.095 21.276 24.847 1.00 0.00 C +ATOM 5657 CG2 VAL H 169 22.806 20.994 25.615 1.00 0.00 C +ATOM 0 H VAL H 169 22.758 24.444 25.872 1.00 0.00 H new +ATOM 0 HA VAL H 169 24.235 22.516 27.140 1.00 0.00 H new +ATOM 0 HB VAL H 169 23.524 22.561 24.418 1.00 0.00 H new +ATOM 0 HG11 VAL H 169 24.918 20.659 24.120 1.00 0.00 H new +ATOM 0 HG12 VAL H 169 25.790 21.899 24.581 1.00 0.00 H new +ATOM 0 HG13 VAL H 169 25.388 20.780 25.627 1.00 0.00 H new +ATOM 0 HG21 VAL H 169 22.659 20.368 24.889 1.00 0.00 H new +ATOM 0 HG22 VAL H 169 23.143 20.517 26.390 1.00 0.00 H new +ATOM 0 HG23 VAL H 169 21.969 21.428 25.842 1.00 0.00 H new +ATOM 5667 N LEU H 170 26.278 23.758 26.840 1.00 0.00 N +ATOM 5668 CA LEU H 170 27.518 24.499 26.725 1.00 0.00 C +ATOM 5669 C LEU H 170 28.415 23.875 25.666 1.00 0.00 C +ATOM 5670 O LEU H 170 28.803 22.710 25.761 1.00 0.00 O +ATOM 5671 CB LEU H 170 28.210 24.488 28.078 1.00 0.00 C +ATOM 5672 CG LEU H 170 29.520 25.231 28.339 1.00 0.00 C +ATOM 5673 CD1 LEU H 170 29.359 26.731 28.299 1.00 0.00 C +ATOM 5674 CD2 LEU H 170 29.974 24.863 29.738 1.00 0.00 C +ATOM 0 H LEU H 170 26.284 23.164 27.462 1.00 0.00 H new +ATOM 0 HA LEU H 170 27.332 25.412 26.456 1.00 0.00 H new +ATOM 0 HB2 LEU H 170 27.567 24.826 28.721 1.00 0.00 H new +ATOM 0 HB3 LEU H 170 28.370 23.557 28.300 1.00 0.00 H new +ATOM 0 HG LEU H 170 30.153 24.979 27.648 1.00 0.00 H new +ATOM 0 HD11 LEU H 170 30.215 27.153 28.470 1.00 0.00 H new +ATOM 0 HD12 LEU H 170 29.036 26.999 27.425 1.00 0.00 H new +ATOM 0 HD13 LEU H 170 28.722 27.006 28.977 1.00 0.00 H new +ATOM 0 HD21 LEU H 170 30.807 25.319 29.939 1.00 0.00 H new +ATOM 0 HD22 LEU H 170 29.297 25.131 30.379 1.00 0.00 H new +ATOM 0 HD23 LEU H 170 30.109 23.904 29.793 1.00 0.00 H new +ATOM 5686 N GLN H 171 28.692 24.628 24.606 1.00 0.00 N +ATOM 5687 CA GLN H 171 29.644 24.204 23.592 1.00 0.00 C +ATOM 5688 C GLN H 171 30.520 25.402 23.321 1.00 0.00 C +ATOM 5689 O GLN H 171 30.030 26.506 23.098 1.00 0.00 O +ATOM 5690 CB GLN H 171 28.947 23.784 22.298 1.00 0.00 C +ATOM 5691 CG GLN H 171 28.578 22.297 22.265 1.00 0.00 C +ATOM 5692 CD GLN H 171 27.510 21.926 21.236 1.00 0.00 C +ATOM 5693 OE1 GLN H 171 27.107 22.720 20.383 1.00 0.00 O +ATOM 5694 NE2 GLN H 171 26.995 20.700 21.306 1.00 0.00 N +ATOM 0 H GLN H 171 28.334 25.396 24.457 1.00 0.00 H new +ATOM 0 HA GLN H 171 30.147 23.435 23.904 1.00 0.00 H new +ATOM 0 HB2 GLN H 171 28.142 24.313 22.185 1.00 0.00 H new +ATOM 0 HB3 GLN H 171 29.526 23.984 21.546 1.00 0.00 H new +ATOM 0 HG2 GLN H 171 29.379 21.782 22.082 1.00 0.00 H new +ATOM 0 HG3 GLN H 171 28.267 22.034 23.145 1.00 0.00 H new +ATOM 0 HE21 GLN H 171 27.278 20.148 21.902 1.00 0.00 H new +ATOM 0 HE22 GLN H 171 26.380 20.460 20.755 1.00 0.00 H new +ATOM 5703 N SER H 172 31.829 25.141 23.403 1.00 0.00 N +ATOM 5704 CA SER H 172 32.889 26.121 23.203 1.00 0.00 C +ATOM 5705 C SER H 172 32.713 27.456 23.921 1.00 0.00 C +ATOM 5706 O SER H 172 32.679 28.570 23.383 1.00 0.00 O +ATOM 5707 CB SER H 172 33.059 26.309 21.698 1.00 0.00 C +ATOM 5708 OG SER H 172 33.599 25.106 21.155 1.00 0.00 O +ATOM 0 H SER H 172 32.130 24.356 23.584 1.00 0.00 H new +ATOM 0 HA SER H 172 33.690 25.764 23.618 1.00 0.00 H new +ATOM 0 HB2 SER H 172 32.206 26.513 21.284 1.00 0.00 H new +ATOM 0 HB3 SER H 172 33.649 27.057 21.515 1.00 0.00 H new +ATOM 0 HG SER H 172 33.698 25.192 20.325 1.00 0.00 H new +ATOM 5714 N ASP H 173 32.586 27.208 25.233 1.00 0.00 N +ATOM 5715 CA ASP H 173 32.466 28.210 26.292 1.00 0.00 C +ATOM 5716 C ASP H 173 31.253 29.132 26.295 1.00 0.00 C +ATOM 5717 O ASP H 173 31.204 30.132 27.017 1.00 0.00 O +ATOM 5718 CB ASP H 173 33.744 29.056 26.305 1.00 0.00 C +ATOM 5719 CG ASP H 173 34.992 28.194 26.368 1.00 0.00 C +ATOM 5720 OD1 ASP H 173 35.217 27.547 27.394 1.00 0.00 O +ATOM 5721 OD2 ASP H 173 35.709 28.155 25.369 1.00 0.00 O +ATOM 0 H ASP H 173 32.567 26.405 25.540 1.00 0.00 H new +ATOM 0 HA ASP H 173 32.332 27.680 27.093 1.00 0.00 H new +ATOM 0 HB2 ASP H 173 33.773 29.609 25.509 1.00 0.00 H new +ATOM 0 HB3 ASP H 173 33.727 29.656 27.067 1.00 0.00 H new +ATOM 5726 N LEU H 174 30.249 28.768 25.492 1.00 0.00 N +ATOM 5727 CA LEU H 174 29.000 29.506 25.386 1.00 0.00 C +ATOM 5728 C LEU H 174 27.808 28.555 25.436 1.00 0.00 C +ATOM 5729 O LEU H 174 27.881 27.358 25.139 1.00 0.00 O +ATOM 5730 CB LEU H 174 28.971 30.293 24.083 1.00 0.00 C +ATOM 5731 CG LEU H 174 29.924 31.479 23.950 1.00 0.00 C +ATOM 5732 CD1 LEU H 174 29.859 32.033 22.547 1.00 0.00 C +ATOM 5733 CD2 LEU H 174 29.551 32.553 24.953 1.00 0.00 C +ATOM 0 H LEU H 174 30.281 28.072 24.987 1.00 0.00 H new +ATOM 0 HA LEU H 174 28.942 30.119 26.135 1.00 0.00 H new +ATOM 0 HB2 LEU H 174 29.158 29.677 23.358 1.00 0.00 H new +ATOM 0 HB3 LEU H 174 28.067 30.620 23.952 1.00 0.00 H new +ATOM 0 HG LEU H 174 30.830 31.183 24.129 1.00 0.00 H new +ATOM 0 HD11 LEU H 174 30.466 32.786 22.468 1.00 0.00 H new +ATOM 0 HD12 LEU H 174 30.115 31.344 21.914 1.00 0.00 H new +ATOM 0 HD13 LEU H 174 28.954 32.326 22.356 1.00 0.00 H new +ATOM 0 HD21 LEU H 174 30.159 33.304 24.865 1.00 0.00 H new +ATOM 0 HD22 LEU H 174 28.643 32.851 24.786 1.00 0.00 H new +ATOM 0 HD23 LEU H 174 29.612 32.192 25.851 1.00 0.00 H new +ATOM 5745 N TYR H 175 26.687 29.108 25.877 1.00 0.00 N +ATOM 5746 CA TYR H 175 25.462 28.351 26.016 1.00 0.00 C +ATOM 5747 C TYR H 175 24.476 28.646 24.900 1.00 0.00 C +ATOM 5748 O TYR H 175 24.370 29.767 24.397 1.00 0.00 O +ATOM 5749 CB TYR H 175 24.781 28.680 27.323 1.00 0.00 C +ATOM 5750 CG TYR H 175 25.407 28.141 28.583 1.00 0.00 C +ATOM 5751 CD1 TYR H 175 25.276 26.787 28.875 1.00 0.00 C +ATOM 5752 CD2 TYR H 175 26.093 28.996 29.448 1.00 0.00 C +ATOM 5753 CE1 TYR H 175 25.837 26.271 30.044 1.00 0.00 C +ATOM 5754 CE2 TYR H 175 26.656 28.483 30.621 1.00 0.00 C +ATOM 5755 CZ TYR H 175 26.525 27.123 30.908 1.00 0.00 C +ATOM 5756 OH TYR H 175 27.092 26.599 32.050 1.00 0.00 O +ATOM 0 H TYR H 175 26.619 29.935 26.104 1.00 0.00 H new +ATOM 0 HA TYR H 175 25.716 27.415 25.982 1.00 0.00 H new +ATOM 0 HB2 TYR H 175 24.732 29.646 27.401 1.00 0.00 H new +ATOM 0 HB3 TYR H 175 23.869 28.353 27.277 1.00 0.00 H new +ATOM 0 HD1 TYR H 175 24.816 26.227 28.292 1.00 0.00 H new +ATOM 0 HD2 TYR H 175 26.175 29.900 29.246 1.00 0.00 H new +ATOM 0 HE1 TYR H 175 25.753 25.367 30.245 1.00 0.00 H new +ATOM 0 HE2 TYR H 175 27.114 29.043 31.205 1.00 0.00 H new +ATOM 0 HH TYR H 175 27.474 27.211 32.480 1.00 0.00 H new +ATOM 5766 N THR H 176 23.722 27.604 24.546 1.00 0.00 N +ATOM 5767 CA THR H 176 22.669 27.725 23.562 1.00 0.00 C +ATOM 5768 C THR H 176 21.509 26.859 24.011 1.00 0.00 C +ATOM 5769 O THR H 176 21.657 25.695 24.379 1.00 0.00 O +ATOM 5770 CB THR H 176 23.174 27.273 22.162 1.00 0.00 C +ATOM 5771 OG1 THR H 176 24.200 28.187 21.789 1.00 0.00 O +ATOM 5772 CG2 THR H 176 22.094 27.283 21.087 1.00 0.00 C +ATOM 0 H THR H 176 23.813 26.814 24.873 1.00 0.00 H new +ATOM 0 HA THR H 176 22.388 28.650 23.487 1.00 0.00 H new +ATOM 0 HB THR H 176 23.480 26.355 22.228 1.00 0.00 H new +ATOM 0 HG1 THR H 176 24.595 27.901 21.105 1.00 0.00 H new +ATOM 0 HG21 THR H 176 22.474 26.992 20.243 1.00 0.00 H new +ATOM 0 HG22 THR H 176 21.377 26.682 21.343 1.00 0.00 H new +ATOM 0 HG23 THR H 176 21.742 28.182 20.990 1.00 0.00 H new +ATOM 5780 N LEU H 177 20.345 27.495 24.042 1.00 0.00 N +ATOM 5781 CA LEU H 177 19.106 26.785 24.294 1.00 0.00 C +ATOM 5782 C LEU H 177 18.091 27.206 23.235 1.00 0.00 C +ATOM 5783 O LEU H 177 18.218 28.253 22.599 1.00 0.00 O +ATOM 5784 CB LEU H 177 18.562 27.106 25.699 1.00 0.00 C +ATOM 5785 CG LEU H 177 17.922 28.403 26.208 1.00 0.00 C +ATOM 5786 CD1 LEU H 177 16.466 28.553 25.801 1.00 0.00 C +ATOM 5787 CD2 LEU H 177 17.875 28.317 27.716 1.00 0.00 C +ATOM 0 H LEU H 177 20.254 28.341 23.919 1.00 0.00 H new +ATOM 0 HA LEU H 177 19.267 25.829 24.250 1.00 0.00 H new +ATOM 0 HB2 LEU H 177 17.902 26.417 25.874 1.00 0.00 H new +ATOM 0 HB3 LEU H 177 19.308 26.944 26.298 1.00 0.00 H new +ATOM 0 HG LEU H 177 18.443 29.136 25.845 1.00 0.00 H new +ATOM 0 HD11 LEU H 177 16.117 29.388 26.150 1.00 0.00 H new +ATOM 0 HD12 LEU H 177 16.399 28.554 24.833 1.00 0.00 H new +ATOM 0 HD13 LEU H 177 15.952 27.813 26.160 1.00 0.00 H new +ATOM 0 HD21 LEU H 177 17.474 29.125 28.074 1.00 0.00 H new +ATOM 0 HD22 LEU H 177 17.345 27.549 27.980 1.00 0.00 H new +ATOM 0 HD23 LEU H 177 18.776 28.222 28.063 1.00 0.00 H new +ATOM 5799 N SER H 178 17.071 26.392 23.012 1.00 0.00 N +ATOM 5800 CA SER H 178 16.018 26.785 22.097 1.00 0.00 C +ATOM 5801 C SER H 178 14.686 26.595 22.796 1.00 0.00 C +ATOM 5802 O SER H 178 14.609 25.934 23.830 1.00 0.00 O +ATOM 5803 CB SER H 178 16.083 25.931 20.833 1.00 0.00 C +ATOM 5804 OG SER H 178 16.161 24.541 21.150 1.00 0.00 O +ATOM 0 H SER H 178 16.971 25.619 23.375 1.00 0.00 H new +ATOM 0 HA SER H 178 16.124 27.714 21.840 1.00 0.00 H new +ATOM 0 HB2 SER H 178 15.298 26.097 20.287 1.00 0.00 H new +ATOM 0 HB3 SER H 178 16.855 26.188 20.305 1.00 0.00 H new +ATOM 0 HG SER H 178 15.455 24.301 21.536 1.00 0.00 H new +ATOM 5810 N SER H 179 13.640 27.206 22.244 1.00 0.00 N +ATOM 5811 CA SER H 179 12.294 27.038 22.754 1.00 0.00 C +ATOM 5812 C SER H 179 11.311 26.963 21.595 1.00 0.00 C +ATOM 5813 O SER H 179 11.374 27.770 20.671 1.00 0.00 O +ATOM 5814 CB SER H 179 11.920 28.208 23.646 1.00 0.00 C +ATOM 5815 OG SER H 179 10.588 28.068 24.125 1.00 0.00 O +ATOM 0 H SER H 179 13.697 27.729 21.563 1.00 0.00 H new +ATOM 0 HA SER H 179 12.258 26.217 23.270 1.00 0.00 H new +ATOM 0 HB2 SER H 179 12.534 28.259 24.395 1.00 0.00 H new +ATOM 0 HB3 SER H 179 12.005 29.038 23.152 1.00 0.00 H new +ATOM 0 HG SER H 179 10.603 27.799 24.921 1.00 0.00 H new +ATOM 5821 N SER H 180 10.400 25.984 21.629 1.00 0.00 N +ATOM 5822 CA SER H 180 9.359 25.852 20.621 1.00 0.00 C +ATOM 5823 C SER H 180 7.963 26.052 21.192 1.00 0.00 C +ATOM 5824 O SER H 180 7.693 25.622 22.313 1.00 0.00 O +ATOM 5825 CB SER H 180 9.384 24.471 19.974 1.00 0.00 C +ATOM 5826 OG SER H 180 9.016 23.379 20.805 1.00 0.00 O +ATOM 0 H SER H 180 10.374 25.380 22.241 1.00 0.00 H new +ATOM 0 HA SER H 180 9.547 26.545 19.968 1.00 0.00 H new +ATOM 0 HB2 SER H 180 8.790 24.483 19.207 1.00 0.00 H new +ATOM 0 HB3 SER H 180 10.279 24.309 19.637 1.00 0.00 H new +ATOM 0 HG SER H 180 9.421 22.687 20.554 1.00 0.00 H new +ATOM 5832 N VAL H 181 7.069 26.717 20.441 1.00 0.00 N +ATOM 5833 CA VAL H 181 5.663 26.800 20.812 1.00 0.00 C +ATOM 5834 C VAL H 181 4.848 26.211 19.665 1.00 0.00 C +ATOM 5835 O VAL H 181 5.184 26.393 18.502 1.00 0.00 O +ATOM 5836 CB VAL H 181 5.261 28.287 21.105 1.00 0.00 C +ATOM 5837 CG1 VAL H 181 5.260 29.152 19.864 1.00 0.00 C +ATOM 5838 CG2 VAL H 181 3.862 28.289 21.711 1.00 0.00 C +ATOM 0 H VAL H 181 7.267 27.126 19.711 1.00 0.00 H new +ATOM 0 HA VAL H 181 5.490 26.299 21.625 1.00 0.00 H new +ATOM 0 HB VAL H 181 5.919 28.660 21.712 1.00 0.00 H new +ATOM 0 HG11 VAL H 181 5.006 30.058 20.101 1.00 0.00 H new +ATOM 0 HG12 VAL H 181 6.148 29.158 19.473 1.00 0.00 H new +ATOM 0 HG13 VAL H 181 4.626 28.796 19.222 1.00 0.00 H new +ATOM 0 HG21 VAL H 181 3.593 29.201 21.901 1.00 0.00 H new +ATOM 0 HG22 VAL H 181 3.237 27.891 21.085 1.00 0.00 H new +ATOM 0 HG23 VAL H 181 3.865 27.776 22.534 1.00 0.00 H new +ATOM 5848 N THR H 182 3.779 25.473 19.956 1.00 0.00 N +ATOM 5849 CA THR H 182 2.927 24.876 18.930 1.00 0.00 C +ATOM 5850 C THR H 182 1.520 25.459 19.080 1.00 0.00 C +ATOM 5851 O THR H 182 0.811 25.134 20.038 1.00 0.00 O +ATOM 5852 CB THR H 182 2.849 23.329 19.074 1.00 0.00 C +ATOM 5853 OG1 THR H 182 4.167 22.839 19.271 1.00 0.00 O +ATOM 5854 CG2 THR H 182 2.236 22.670 17.841 1.00 0.00 C +ATOM 0 H THR H 182 3.526 25.304 20.760 1.00 0.00 H new +ATOM 0 HA THR H 182 3.304 25.076 18.059 1.00 0.00 H new +ATOM 0 HB THR H 182 2.278 23.114 19.828 1.00 0.00 H new +ATOM 0 HG1 THR H 182 4.146 22.003 19.353 1.00 0.00 H new +ATOM 0 HG21 THR H 182 2.205 21.709 17.969 1.00 0.00 H new +ATOM 0 HG22 THR H 182 1.336 23.007 17.707 1.00 0.00 H new +ATOM 0 HG23 THR H 182 2.777 22.874 17.062 1.00 0.00 H new +ATOM 5862 N VAL H 183 1.121 26.354 18.161 1.00 0.00 N +ATOM 5863 CA VAL H 183 -0.213 26.974 18.164 1.00 0.00 C +ATOM 5864 C VAL H 183 -1.075 26.417 17.029 1.00 0.00 C +ATOM 5865 O VAL H 183 -0.504 25.794 16.134 1.00 0.00 O +ATOM 5866 CB VAL H 183 -0.097 28.524 18.021 1.00 0.00 C +ATOM 5867 CG1 VAL H 183 0.628 29.083 19.250 1.00 0.00 C +ATOM 5868 CG2 VAL H 183 0.670 28.915 16.764 1.00 0.00 C +ATOM 0 H VAL H 183 1.623 26.619 17.515 1.00 0.00 H new +ATOM 0 HA VAL H 183 -0.637 26.764 19.011 1.00 0.00 H new +ATOM 0 HB VAL H 183 -0.992 28.893 17.953 1.00 0.00 H new +ATOM 0 HG11 VAL H 183 0.705 30.047 19.170 1.00 0.00 H new +ATOM 0 HG12 VAL H 183 0.125 28.864 20.050 1.00 0.00 H new +ATOM 0 HG13 VAL H 183 1.514 28.692 19.309 1.00 0.00 H new +ATOM 0 HG21 VAL H 183 0.724 29.882 16.705 1.00 0.00 H new +ATOM 0 HG22 VAL H 183 1.565 28.543 16.802 1.00 0.00 H new +ATOM 0 HG23 VAL H 183 0.210 28.569 15.983 1.00 0.00 H new +ATOM 5878 N PRO H 184 -2.410 26.550 16.950 1.00 0.00 N +ATOM 5879 CA PRO H 184 -3.171 26.202 15.747 1.00 0.00 C +ATOM 5880 C PRO H 184 -2.813 27.095 14.567 1.00 0.00 C +ATOM 5881 O PRO H 184 -2.501 28.271 14.740 1.00 0.00 O +ATOM 5882 CB PRO H 184 -4.632 26.300 16.179 1.00 0.00 C +ATOM 5883 CG PRO H 184 -4.611 27.225 17.374 1.00 0.00 C +ATOM 5884 CD PRO H 184 -3.296 26.868 18.065 1.00 0.00 C +ATOM 0 HA PRO H 184 -2.968 25.312 15.418 1.00 0.00 H new +ATOM 0 HB2 PRO H 184 -5.188 26.654 15.467 1.00 0.00 H new +ATOM 0 HB3 PRO H 184 -4.991 25.429 16.412 1.00 0.00 H new +ATOM 0 HG2 PRO H 184 -4.634 28.157 17.107 1.00 0.00 H new +ATOM 0 HG3 PRO H 184 -5.373 27.078 17.955 1.00 0.00 H new +ATOM 0 HD2 PRO H 184 -2.956 27.607 18.593 1.00 0.00 H new +ATOM 0 HD3 PRO H 184 -3.400 26.114 18.666 1.00 0.00 H new +ATOM 5892 N SER H 185 -2.830 26.531 13.356 1.00 0.00 N +ATOM 5893 CA SER H 185 -2.477 27.261 12.138 1.00 0.00 C +ATOM 5894 C SER H 185 -3.354 28.473 11.921 1.00 0.00 C +ATOM 5895 O SER H 185 -2.957 29.479 11.338 1.00 0.00 O +ATOM 5896 CB SER H 185 -2.594 26.346 10.934 1.00 0.00 C +ATOM 5897 OG SER H 185 -1.666 25.281 11.071 1.00 0.00 O +ATOM 0 H SER H 185 -3.048 25.710 13.219 1.00 0.00 H new +ATOM 0 HA SER H 185 -1.563 27.567 12.245 1.00 0.00 H new +ATOM 0 HB2 SER H 185 -3.496 25.997 10.865 1.00 0.00 H new +ATOM 0 HB3 SER H 185 -2.418 26.841 10.119 1.00 0.00 H new +ATOM 0 HG SER H 185 -1.727 24.769 10.408 1.00 0.00 H new +ATOM 5903 N SER H 186 -4.564 28.312 12.466 1.00 0.00 N +ATOM 5904 CA SER H 186 -5.619 29.310 12.543 1.00 0.00 C +ATOM 5905 C SER H 186 -5.232 30.618 13.219 1.00 0.00 C +ATOM 5906 O SER H 186 -5.893 31.634 13.008 1.00 0.00 O +ATOM 5907 CB SER H 186 -6.791 28.677 13.286 1.00 0.00 C +ATOM 5908 OG SER H 186 -7.793 29.621 13.640 1.00 0.00 O +ATOM 0 H SER H 186 -4.799 27.565 12.822 1.00 0.00 H new +ATOM 0 HA SER H 186 -5.838 29.561 11.632 1.00 0.00 H new +ATOM 0 HB2 SER H 186 -7.185 27.986 12.731 1.00 0.00 H new +ATOM 0 HB3 SER H 186 -6.463 28.243 14.089 1.00 0.00 H new +ATOM 0 HG SER H 186 -8.417 29.230 14.044 1.00 0.00 H new +ATOM 5914 N THR H 187 -4.180 30.618 14.042 1.00 0.00 N +ATOM 5915 CA THR H 187 -3.837 31.799 14.809 1.00 0.00 C +ATOM 5916 C THR H 187 -2.540 32.487 14.414 1.00 0.00 C +ATOM 5917 O THR H 187 -2.282 33.618 14.821 1.00 0.00 O +ATOM 5918 CB THR H 187 -3.806 31.415 16.307 1.00 0.00 C +ATOM 5919 OG1 THR H 187 -2.806 30.428 16.462 1.00 0.00 O +ATOM 5920 CG2 THR H 187 -5.144 30.883 16.809 1.00 0.00 C +ATOM 0 H THR H 187 -3.660 29.944 14.165 1.00 0.00 H new +ATOM 0 HA THR H 187 -4.523 32.457 14.616 1.00 0.00 H new +ATOM 0 HB THR H 187 -3.617 32.208 16.833 1.00 0.00 H new +ATOM 0 HG1 THR H 187 -2.949 29.798 15.925 1.00 0.00 H new +ATOM 0 HG21 THR H 187 -5.071 30.658 17.750 1.00 0.00 H new +ATOM 0 HG22 THR H 187 -5.827 31.562 16.692 1.00 0.00 H new +ATOM 0 HG23 THR H 187 -5.387 30.090 16.305 1.00 0.00 H new +ATOM 5928 N TRP H 188 -1.696 31.812 13.637 1.00 0.00 N +ATOM 5929 CA TRP H 188 -0.463 32.405 13.150 1.00 0.00 C +ATOM 5930 C TRP H 188 -0.356 32.084 11.656 1.00 0.00 C +ATOM 5931 O TRP H 188 -0.517 30.915 11.279 1.00 0.00 O +ATOM 5932 CB TRP H 188 0.743 31.820 13.910 1.00 0.00 C +ATOM 5933 CG TRP H 188 2.058 32.471 13.487 1.00 0.00 C +ATOM 5934 CD1 TRP H 188 2.477 33.639 14.065 1.00 0.00 C +ATOM 5935 CD2 TRP H 188 2.907 32.033 12.500 1.00 0.00 C +ATOM 5936 NE1 TRP H 188 3.584 33.948 13.446 1.00 0.00 N +ATOM 5937 CE2 TRP H 188 3.883 33.034 12.514 1.00 0.00 C +ATOM 5938 CE3 TRP H 188 3.001 30.965 11.606 1.00 0.00 C +ATOM 5939 CZ2 TRP H 188 4.966 32.992 11.636 1.00 0.00 C +ATOM 5940 CZ3 TRP H 188 4.084 30.920 10.728 1.00 0.00 C +ATOM 5941 CH2 TRP H 188 5.058 31.926 10.741 1.00 0.00 C +ATOM 0 H TRP H 188 -1.825 31.001 13.381 1.00 0.00 H new +ATOM 0 HA TRP H 188 -0.466 33.365 13.291 1.00 0.00 H new +ATOM 0 HB2 TRP H 188 0.614 31.944 14.863 1.00 0.00 H new +ATOM 0 HB3 TRP H 188 0.791 30.864 13.752 1.00 0.00 H new +ATOM 0 HD1 TRP H 188 2.062 34.111 14.751 1.00 0.00 H new +ATOM 0 HE1 TRP H 188 4.058 34.646 13.614 1.00 0.00 H new +ATOM 0 HE3 TRP H 188 2.354 30.297 11.596 1.00 0.00 H new +ATOM 0 HZ2 TRP H 188 5.613 33.660 11.647 1.00 0.00 H new +ATOM 0 HZ3 TRP H 188 4.160 30.214 10.127 1.00 0.00 H new +ATOM 0 HH2 TRP H 188 5.773 31.883 10.148 1.00 0.00 H new +ATOM 5952 N PRO H 189 -0.031 33.041 10.766 1.00 0.00 N +ATOM 5953 CA PRO H 189 0.328 34.422 11.072 1.00 0.00 C +ATOM 5954 C PRO H 189 -0.734 35.478 11.292 1.00 0.00 C +ATOM 5955 O PRO H 189 -0.341 36.637 11.436 1.00 0.00 O +ATOM 5956 CB PRO H 189 1.266 34.798 9.945 1.00 0.00 C +ATOM 5957 CG PRO H 189 0.585 34.132 8.779 1.00 0.00 C +ATOM 5958 CD PRO H 189 0.287 32.761 9.364 1.00 0.00 C +ATOM 0 HA PRO H 189 0.692 34.422 11.971 1.00 0.00 H new +ATOM 0 HB2 PRO H 189 1.337 35.759 9.830 1.00 0.00 H new +ATOM 0 HB3 PRO H 189 2.165 34.462 10.087 1.00 0.00 H new +ATOM 0 HG2 PRO H 189 -0.221 34.599 8.509 1.00 0.00 H new +ATOM 0 HG3 PRO H 189 1.159 34.081 7.999 1.00 0.00 H new +ATOM 0 HD2 PRO H 189 -0.455 32.334 8.909 1.00 0.00 H new +ATOM 0 HD3 PRO H 189 1.049 32.166 9.284 1.00 0.00 H new +ATOM 5966 N SER H 190 -2.038 35.163 11.339 1.00 0.00 N +ATOM 5967 CA SER H 190 -3.052 36.204 11.509 1.00 0.00 C +ATOM 5968 C SER H 190 -2.835 37.015 12.784 1.00 0.00 C +ATOM 5969 O SER H 190 -2.897 38.247 12.781 1.00 0.00 O +ATOM 5970 CB SER H 190 -4.457 35.574 11.514 1.00 0.00 C +ATOM 5971 OG SER H 190 -4.649 34.465 12.380 1.00 0.00 O +ATOM 0 H SER H 190 -2.348 34.363 11.275 1.00 0.00 H new +ATOM 0 HA SER H 190 -2.972 36.815 10.760 1.00 0.00 H new +ATOM 0 HB2 SER H 190 -5.098 36.262 11.754 1.00 0.00 H new +ATOM 0 HB3 SER H 190 -4.668 35.294 10.610 1.00 0.00 H new +ATOM 0 HG SER H 190 -4.991 34.728 13.101 1.00 0.00 H new +ATOM 5977 N GLU H 191 -2.479 36.306 13.856 1.00 0.00 N +ATOM 5978 CA GLU H 191 -2.131 36.921 15.123 1.00 0.00 C +ATOM 5979 C GLU H 191 -0.634 36.770 15.368 1.00 0.00 C +ATOM 5980 O GLU H 191 0.023 35.862 14.849 1.00 0.00 O +ATOM 5981 CB GLU H 191 -2.916 36.255 16.231 1.00 0.00 C +ATOM 5982 CG GLU H 191 -4.397 36.569 16.071 1.00 0.00 C +ATOM 5983 CD GLU H 191 -5.328 35.369 16.182 1.00 0.00 C +ATOM 5984 OE1 GLU H 191 -5.337 34.709 17.226 1.00 0.00 O +ATOM 5985 OE2 GLU H 191 -6.053 35.111 15.218 1.00 0.00 O +ATOM 0 H GLU H 191 -2.434 35.447 13.862 1.00 0.00 H new +ATOM 0 HA GLU H 191 -2.350 37.866 15.103 1.00 0.00 H new +ATOM 0 HB2 GLU H 191 -2.775 35.296 16.207 1.00 0.00 H new +ATOM 0 HB3 GLU H 191 -2.602 36.566 17.094 1.00 0.00 H new +ATOM 0 HG2 GLU H 191 -4.650 37.220 16.744 1.00 0.00 H new +ATOM 0 HG3 GLU H 191 -4.533 36.987 15.206 1.00 0.00 H new +ATOM 5992 N THR H 192 -0.084 37.690 16.165 1.00 0.00 N +ATOM 5993 CA THR H 192 1.343 37.721 16.476 1.00 0.00 C +ATOM 5994 C THR H 192 1.816 36.723 17.539 1.00 0.00 C +ATOM 5995 O THR H 192 1.138 36.487 18.540 1.00 0.00 O +ATOM 5996 CB THR H 192 1.667 39.187 16.871 1.00 0.00 C +ATOM 5997 OG1 THR H 192 1.324 39.956 15.725 1.00 0.00 O +ATOM 5998 CG2 THR H 192 3.116 39.472 17.199 1.00 0.00 C +ATOM 0 H THR H 192 -0.535 38.318 16.542 1.00 0.00 H new +ATOM 0 HA THR H 192 1.834 37.431 15.691 1.00 0.00 H new +ATOM 0 HB THR H 192 1.178 39.394 17.683 1.00 0.00 H new +ATOM 0 HG1 THR H 192 1.476 40.768 15.876 1.00 0.00 H new +ATOM 0 HG21 THR H 192 3.217 40.408 17.432 1.00 0.00 H new +ATOM 0 HG22 THR H 192 3.393 38.921 17.948 1.00 0.00 H new +ATOM 0 HG23 THR H 192 3.668 39.270 16.428 1.00 0.00 H new +ATOM 6006 N VAL H 193 2.973 36.089 17.292 1.00 0.00 N +ATOM 6007 CA VAL H 193 3.628 35.223 18.264 1.00 0.00 C +ATOM 6008 C VAL H 193 5.044 35.785 18.409 1.00 0.00 C +ATOM 6009 O VAL H 193 5.785 35.963 17.440 1.00 0.00 O +ATOM 6010 CB VAL H 193 3.669 33.741 17.781 1.00 0.00 C +ATOM 6011 CG1 VAL H 193 4.283 32.826 18.838 1.00 0.00 C +ATOM 6012 CG2 VAL H 193 2.253 33.219 17.602 1.00 0.00 C +ATOM 0 H VAL H 193 3.397 36.155 16.547 1.00 0.00 H new +ATOM 0 HA VAL H 193 3.148 35.212 19.107 1.00 0.00 H new +ATOM 0 HB VAL H 193 4.185 33.734 16.960 1.00 0.00 H new +ATOM 0 HG11 VAL H 193 4.295 31.914 18.509 1.00 0.00 H new +ATOM 0 HG12 VAL H 193 5.190 33.113 19.027 1.00 0.00 H new +ATOM 0 HG13 VAL H 193 3.755 32.870 19.650 1.00 0.00 H new +ATOM 0 HG21 VAL H 193 2.283 32.297 17.302 1.00 0.00 H new +ATOM 0 HG22 VAL H 193 1.781 33.268 18.448 1.00 0.00 H new +ATOM 0 HG23 VAL H 193 1.790 33.759 16.942 1.00 0.00 H new +ATOM 6022 N THR H 194 5.401 36.079 19.665 1.00 0.00 N +ATOM 6023 CA THR H 194 6.653 36.731 20.036 1.00 0.00 C +ATOM 6024 C THR H 194 7.297 35.947 21.178 1.00 0.00 C +ATOM 6025 O THR H 194 6.588 35.617 22.131 1.00 0.00 O +ATOM 6026 CB THR H 194 6.366 38.172 20.513 1.00 0.00 C +ATOM 6027 OG1 THR H 194 5.688 38.833 19.454 1.00 0.00 O +ATOM 6028 CG2 THR H 194 7.619 38.937 20.882 1.00 0.00 C +ATOM 0 H THR H 194 4.902 35.897 20.342 1.00 0.00 H new +ATOM 0 HA THR H 194 7.247 36.757 19.270 1.00 0.00 H new +ATOM 0 HB THR H 194 5.831 38.134 21.321 1.00 0.00 H new +ATOM 0 HG1 THR H 194 5.515 39.623 19.682 1.00 0.00 H new +ATOM 0 HG21 THR H 194 7.379 39.831 21.173 1.00 0.00 H new +ATOM 0 HG22 THR H 194 8.080 38.476 21.601 1.00 0.00 H new +ATOM 0 HG23 THR H 194 8.203 38.995 20.109 1.00 0.00 H new +ATOM 6036 N CYS H 195 8.595 35.599 21.142 1.00 0.00 N +ATOM 6037 CA CYS H 195 9.228 35.001 22.310 1.00 0.00 C +ATOM 6038 C CYS H 195 9.976 36.088 23.072 1.00 0.00 C +ATOM 6039 O CYS H 195 10.531 37.020 22.484 1.00 0.00 O +ATOM 6040 CB CYS H 195 10.220 33.909 21.932 1.00 0.00 C +ATOM 6041 SG CYS H 195 11.756 34.454 21.169 1.00 0.00 S +ATOM 0 H CYS H 195 9.110 35.702 20.461 1.00 0.00 H new +ATOM 0 HA CYS H 195 8.530 34.600 22.852 1.00 0.00 H new +ATOM 0 HB2 CYS H 195 10.439 33.407 22.732 1.00 0.00 H new +ATOM 0 HB3 CYS H 195 9.779 33.295 21.324 1.00 0.00 H new +ATOM 6046 N ASN H 196 9.988 35.986 24.404 1.00 0.00 N +ATOM 6047 CA ASN H 196 10.603 36.987 25.251 1.00 0.00 C +ATOM 6048 C ASN H 196 11.674 36.219 25.985 1.00 0.00 C +ATOM 6049 O ASN H 196 11.416 35.212 26.625 1.00 0.00 O +ATOM 6050 CB ASN H 196 9.570 37.568 26.214 1.00 0.00 C +ATOM 6051 CG ASN H 196 8.188 37.787 25.599 1.00 0.00 C +ATOM 6052 OD1 ASN H 196 7.287 36.971 25.788 1.00 0.00 O +ATOM 6053 ND2 ASN H 196 7.934 38.840 24.835 1.00 0.00 N +ATOM 0 H ASN H 196 9.637 35.330 24.834 1.00 0.00 H new +ATOM 0 HA ASN H 196 10.963 37.742 24.761 1.00 0.00 H new +ATOM 0 HB2 ASN H 196 9.483 36.973 26.975 1.00 0.00 H new +ATOM 0 HB3 ASN H 196 9.900 38.415 26.552 1.00 0.00 H new +ATOM 0 HD21 ASN H 196 7.155 38.940 24.485 1.00 0.00 H new +ATOM 0 HD22 ASN H 196 8.549 39.424 24.689 1.00 0.00 H new +ATOM 6060 N VAL H 197 12.915 36.671 25.833 1.00 0.00 N +ATOM 6061 CA VAL H 197 14.084 36.003 26.385 1.00 0.00 C +ATOM 6062 C VAL H 197 14.801 36.998 27.288 1.00 0.00 C +ATOM 6063 O VAL H 197 15.163 38.108 26.890 1.00 0.00 O +ATOM 6064 CB VAL H 197 15.028 35.557 25.253 1.00 0.00 C +ATOM 6065 CG1 VAL H 197 16.174 34.744 25.843 1.00 0.00 C +ATOM 6066 CG2 VAL H 197 14.263 34.730 24.220 1.00 0.00 C +ATOM 0 H VAL H 197 13.103 37.388 25.397 1.00 0.00 H new +ATOM 0 HA VAL H 197 13.816 35.216 26.884 1.00 0.00 H new +ATOM 0 HB VAL H 197 15.389 36.340 24.808 1.00 0.00 H new +ATOM 0 HG11 VAL H 197 16.770 34.462 25.132 1.00 0.00 H new +ATOM 0 HG12 VAL H 197 16.664 35.289 26.478 1.00 0.00 H new +ATOM 0 HG13 VAL H 197 15.818 33.963 26.295 1.00 0.00 H new +ATOM 0 HG21 VAL H 197 14.868 34.455 23.513 1.00 0.00 H new +ATOM 0 HG22 VAL H 197 13.888 33.944 24.648 1.00 0.00 H new +ATOM 0 HG23 VAL H 197 13.547 35.265 23.843 1.00 0.00 H new +ATOM 6076 N ALA H 198 15.014 36.573 28.532 1.00 0.00 N +ATOM 6077 CA ALA H 198 15.697 37.407 29.499 1.00 0.00 C +ATOM 6078 C ALA H 198 16.993 36.729 29.882 1.00 0.00 C +ATOM 6079 O ALA H 198 17.065 35.513 30.038 1.00 0.00 O +ATOM 6080 CB ALA H 198 14.853 37.579 30.745 1.00 0.00 C +ATOM 0 H ALA H 198 14.769 35.804 28.830 1.00 0.00 H new +ATOM 0 HA ALA H 198 15.861 38.279 29.108 1.00 0.00 H new +ATOM 0 HB1 ALA H 198 15.325 38.139 31.381 1.00 0.00 H new +ATOM 0 HB2 ALA H 198 14.010 37.997 30.510 1.00 0.00 H new +ATOM 0 HB3 ALA H 198 14.683 36.711 31.143 1.00 0.00 H new +ATOM 6086 N HIS H 199 18.047 37.530 29.933 1.00 0.00 N +ATOM 6087 CA HIS H 199 19.338 37.053 30.367 1.00 0.00 C +ATOM 6088 C HIS H 199 19.708 38.016 31.484 1.00 0.00 C +ATOM 6089 O HIS H 199 20.211 39.108 31.210 1.00 0.00 O +ATOM 6090 CB HIS H 199 20.302 37.123 29.199 1.00 0.00 C +ATOM 6091 CG HIS H 199 21.708 36.615 29.478 1.00 0.00 C +ATOM 6092 ND1 HIS H 199 22.837 37.240 29.182 1.00 0.00 N +ATOM 6093 CD2 HIS H 199 22.043 35.429 30.074 1.00 0.00 C +ATOM 6094 CE1 HIS H 199 23.838 36.496 29.571 1.00 0.00 C +ATOM 6095 NE2 HIS H 199 23.348 35.411 30.106 1.00 0.00 N +ATOM 0 H HIS H 199 18.029 38.362 29.717 1.00 0.00 H new +ATOM 0 HA HIS H 199 19.352 36.133 30.674 1.00 0.00 H new +ATOM 0 HB2 HIS H 199 19.931 36.612 28.463 1.00 0.00 H new +ATOM 0 HB3 HIS H 199 20.361 38.045 28.903 1.00 0.00 H new +ATOM 0 HD1 HIS H 199 22.901 38.007 28.798 1.00 0.00 H new +ATOM 0 HD2 HIS H 199 21.463 34.774 30.390 1.00 0.00 H new +ATOM 0 HE1 HIS H 199 24.740 36.703 29.482 1.00 0.00 H new +ATOM 0 HE2 HIS H 199 23.820 34.772 30.435 1.00 0.00 H new +ATOM 6104 N PRO H 200 19.425 37.668 32.757 1.00 0.00 N +ATOM 6105 CA PRO H 200 19.646 38.528 33.920 1.00 0.00 C +ATOM 6106 C PRO H 200 21.072 39.026 34.086 1.00 0.00 C +ATOM 6107 O PRO H 200 21.270 40.208 34.370 1.00 0.00 O +ATOM 6108 CB PRO H 200 19.168 37.696 35.098 1.00 0.00 C +ATOM 6109 CG PRO H 200 19.320 36.276 34.625 1.00 0.00 C +ATOM 6110 CD PRO H 200 18.851 36.389 33.181 1.00 0.00 C +ATOM 0 HA PRO H 200 19.158 39.361 33.827 1.00 0.00 H new +ATOM 0 HB2 PRO H 200 19.700 37.865 35.891 1.00 0.00 H new +ATOM 0 HB3 PRO H 200 18.247 37.898 35.325 1.00 0.00 H new +ATOM 0 HG2 PRO H 200 20.237 35.966 34.688 1.00 0.00 H new +ATOM 0 HG3 PRO H 200 18.776 35.659 35.139 1.00 0.00 H new +ATOM 0 HD2 PRO H 200 19.173 35.652 32.639 1.00 0.00 H new +ATOM 0 HD3 PRO H 200 17.883 36.388 33.115 1.00 0.00 H new +ATOM 6118 N ALA H 201 22.066 38.161 33.825 1.00 0.00 N +ATOM 6119 CA ALA H 201 23.461 38.538 33.975 1.00 0.00 C +ATOM 6120 C ALA H 201 23.952 39.592 32.999 1.00 0.00 C +ATOM 6121 O ALA H 201 25.015 40.168 33.227 1.00 0.00 O +ATOM 6122 CB ALA H 201 24.365 37.333 33.823 1.00 0.00 C +ATOM 0 H ALA H 201 21.942 37.352 33.560 1.00 0.00 H new +ATOM 0 HA ALA H 201 23.503 38.918 34.866 1.00 0.00 H new +ATOM 0 HB1 ALA H 201 25.290 37.607 33.927 1.00 0.00 H new +ATOM 0 HB2 ALA H 201 24.145 36.676 34.501 1.00 0.00 H new +ATOM 0 HB3 ALA H 201 24.240 36.943 32.943 1.00 0.00 H new +ATOM 6128 N SER H 202 23.223 39.857 31.905 1.00 0.00 N +ATOM 6129 CA SER H 202 23.579 40.956 31.015 1.00 0.00 C +ATOM 6130 C SER H 202 22.477 42.004 30.985 1.00 0.00 C +ATOM 6131 O SER H 202 22.540 42.941 30.191 1.00 0.00 O +ATOM 6132 CB SER H 202 23.821 40.467 29.585 1.00 0.00 C +ATOM 6133 OG SER H 202 22.624 40.139 28.895 1.00 0.00 O +ATOM 0 H SER H 202 22.526 39.413 31.668 1.00 0.00 H new +ATOM 0 HA SER H 202 24.397 41.344 31.362 1.00 0.00 H new +ATOM 0 HB2 SER H 202 24.294 41.154 29.090 1.00 0.00 H new +ATOM 0 HB3 SER H 202 24.397 39.687 29.609 1.00 0.00 H new +ATOM 0 HG SER H 202 22.103 39.733 29.414 1.00 0.00 H new +ATOM 6139 N SER H 203 21.446 41.850 31.830 1.00 0.00 N +ATOM 6140 CA SER H 203 20.315 42.773 31.939 1.00 0.00 C +ATOM 6141 C SER H 203 19.620 43.103 30.621 1.00 0.00 C +ATOM 6142 O SER H 203 19.283 44.250 30.305 1.00 0.00 O +ATOM 6143 CB SER H 203 20.786 44.061 32.606 1.00 0.00 C +ATOM 6144 OG SER H 203 21.155 43.866 33.960 1.00 0.00 O +ATOM 0 H SER H 203 21.389 41.183 32.370 1.00 0.00 H new +ATOM 0 HA SER H 203 19.648 42.314 32.473 1.00 0.00 H new +ATOM 0 HB2 SER H 203 21.543 44.418 32.116 1.00 0.00 H new +ATOM 0 HB3 SER H 203 20.079 44.724 32.558 1.00 0.00 H new +ATOM 0 HG SER H 203 21.409 44.596 34.289 1.00 0.00 H new +ATOM 6150 N THR H 204 19.468 42.045 29.822 1.00 0.00 N +ATOM 6151 CA THR H 204 18.783 42.149 28.553 1.00 0.00 C +ATOM 6152 C THR H 204 17.476 41.391 28.638 1.00 0.00 C +ATOM 6153 O THR H 204 17.355 40.365 29.308 1.00 0.00 O +ATOM 6154 CB THR H 204 19.632 41.572 27.387 1.00 0.00 C +ATOM 6155 OG1 THR H 204 20.086 40.279 27.765 1.00 0.00 O +ATOM 6156 CG2 THR H 204 20.791 42.470 27.042 1.00 0.00 C +ATOM 0 H THR H 204 19.759 41.257 30.006 1.00 0.00 H new +ATOM 0 HA THR H 204 18.627 43.089 28.371 1.00 0.00 H new +ATOM 0 HB THR H 204 19.083 41.513 26.590 1.00 0.00 H new +ATOM 0 HG1 THR H 204 20.886 40.325 28.016 1.00 0.00 H new +ATOM 0 HG21 THR H 204 21.297 42.080 26.312 1.00 0.00 H new +ATOM 0 HG22 THR H 204 20.458 43.341 26.774 1.00 0.00 H new +ATOM 0 HG23 THR H 204 21.366 42.569 27.817 1.00 0.00 H new +ATOM 6164 N LYS H 205 16.496 42.005 27.973 1.00 0.00 N +ATOM 6165 CA LYS H 205 15.154 41.482 27.769 1.00 0.00 C +ATOM 6166 C LYS H 205 14.911 41.733 26.286 1.00 0.00 C +ATOM 6167 O LYS H 205 14.827 42.871 25.810 1.00 0.00 O +ATOM 6168 CB LYS H 205 14.124 42.244 28.601 1.00 0.00 C +ATOM 6169 CG LYS H 205 14.173 41.871 30.073 1.00 0.00 C +ATOM 6170 CD LYS H 205 13.255 42.746 30.913 1.00 0.00 C +ATOM 6171 CE LYS H 205 13.436 42.352 32.379 1.00 0.00 C +ATOM 6172 NZ LYS H 205 12.524 43.061 33.261 1.00 0.00 N +ATOM 0 H LYS H 205 16.607 42.778 27.612 1.00 0.00 H new +ATOM 0 HA LYS H 205 15.073 40.552 28.031 1.00 0.00 H new +ATOM 0 HB2 LYS H 205 14.278 43.197 28.507 1.00 0.00 H new +ATOM 0 HB3 LYS H 205 13.236 42.064 28.254 1.00 0.00 H new +ATOM 0 HG2 LYS H 205 13.918 40.941 30.179 1.00 0.00 H new +ATOM 0 HG3 LYS H 205 15.084 41.954 30.397 1.00 0.00 H new +ATOM 0 HD2 LYS H 205 13.470 43.683 30.785 1.00 0.00 H new +ATOM 0 HD3 LYS H 205 12.331 42.627 30.642 1.00 0.00 H new +ATOM 0 HE2 LYS H 205 13.296 41.397 32.474 1.00 0.00 H new +ATOM 0 HE3 LYS H 205 14.350 42.533 32.649 1.00 0.00 H new +ATOM 0 HZ1 LYS H 205 12.663 42.803 34.101 1.00 0.00 H new +ATOM 0 HZ2 LYS H 205 12.666 43.937 33.193 1.00 0.00 H new +ATOM 0 HZ3 LYS H 205 11.684 42.878 33.030 1.00 0.00 H new +ATOM 6186 N VAL H 206 14.856 40.630 25.540 1.00 0.00 N +ATOM 6187 CA VAL H 206 14.740 40.674 24.094 1.00 0.00 C +ATOM 6188 C VAL H 206 13.487 39.962 23.615 1.00 0.00 C +ATOM 6189 O VAL H 206 13.146 38.863 24.037 1.00 0.00 O +ATOM 6190 CB VAL H 206 16.046 40.056 23.522 1.00 0.00 C +ATOM 6191 CG1 VAL H 206 15.948 39.684 22.055 1.00 0.00 C +ATOM 6192 CG2 VAL H 206 17.134 41.118 23.597 1.00 0.00 C +ATOM 0 H VAL H 206 14.885 39.834 25.865 1.00 0.00 H new +ATOM 0 HA VAL H 206 14.643 41.585 23.776 1.00 0.00 H new +ATOM 0 HB VAL H 206 16.225 39.256 24.040 1.00 0.00 H new +ATOM 0 HG11 VAL H 206 16.791 39.306 21.760 1.00 0.00 H new +ATOM 0 HG12 VAL H 206 15.241 39.031 21.933 1.00 0.00 H new +ATOM 0 HG13 VAL H 206 15.749 40.477 21.533 1.00 0.00 H new +ATOM 0 HG21 VAL H 206 17.963 40.758 23.245 1.00 0.00 H new +ATOM 0 HG22 VAL H 206 16.869 41.890 23.073 1.00 0.00 H new +ATOM 0 HG23 VAL H 206 17.264 41.384 24.521 1.00 0.00 H new +ATOM 6202 N ASP H 207 12.755 40.643 22.740 1.00 0.00 N +ATOM 6203 CA ASP H 207 11.554 40.074 22.144 1.00 0.00 C +ATOM 6204 C ASP H 207 11.777 39.849 20.650 1.00 0.00 C +ATOM 6205 O ASP H 207 12.432 40.663 19.987 1.00 0.00 O +ATOM 6206 CB ASP H 207 10.372 41.023 22.334 1.00 0.00 C +ATOM 6207 CG ASP H 207 10.079 41.465 23.767 1.00 0.00 C +ATOM 6208 OD1 ASP H 207 10.237 40.673 24.704 1.00 0.00 O +ATOM 6209 OD2 ASP H 207 9.685 42.618 23.938 1.00 0.00 O +ATOM 0 H ASP H 207 12.939 41.441 22.477 1.00 0.00 H new +ATOM 0 HA ASP H 207 11.361 39.229 22.579 1.00 0.00 H new +ATOM 0 HB2 ASP H 207 10.529 41.816 21.798 1.00 0.00 H new +ATOM 0 HB3 ASP H 207 9.578 40.594 21.980 1.00 0.00 H new +ATOM 6214 N LYS H 208 11.299 38.736 20.086 1.00 0.00 N +ATOM 6215 CA LYS H 208 11.410 38.548 18.647 1.00 0.00 C +ATOM 6216 C LYS H 208 10.104 38.022 18.124 1.00 0.00 C +ATOM 6217 O LYS H 208 9.632 36.950 18.512 1.00 0.00 O +ATOM 6218 CB LYS H 208 12.470 37.531 18.220 1.00 0.00 C +ATOM 6219 CG LYS H 208 13.921 37.901 18.468 1.00 0.00 C +ATOM 6220 CD LYS H 208 14.537 38.954 17.558 1.00 0.00 C +ATOM 6221 CE LYS H 208 15.883 39.225 18.221 1.00 0.00 C +ATOM 6222 NZ LYS H 208 16.833 39.903 17.367 1.00 0.00 N +ATOM 0 H LYS H 208 10.916 38.094 20.512 1.00 0.00 H new +ATOM 0 HA LYS H 208 11.658 39.416 18.293 1.00 0.00 H new +ATOM 0 HB2 LYS H 208 12.289 36.696 18.680 1.00 0.00 H new +ATOM 0 HB3 LYS H 208 12.360 37.362 17.271 1.00 0.00 H new +ATOM 0 HG2 LYS H 208 13.999 38.212 19.383 1.00 0.00 H new +ATOM 0 HG3 LYS H 208 14.453 37.093 18.396 1.00 0.00 H new +ATOM 0 HD2 LYS H 208 14.642 38.629 16.650 1.00 0.00 H new +ATOM 0 HD3 LYS H 208 13.991 39.754 17.512 1.00 0.00 H new +ATOM 0 HE2 LYS H 208 15.739 39.760 19.018 1.00 0.00 H new +ATOM 0 HE3 LYS H 208 16.266 38.382 18.510 1.00 0.00 H new +ATOM 0 HZ1 LYS H 208 17.594 40.031 17.811 1.00 0.00 H new +ATOM 0 HZ2 LYS H 208 16.991 39.407 16.645 1.00 0.00 H new +ATOM 0 HZ3 LYS H 208 16.500 40.690 17.118 1.00 0.00 H new +ATOM 6236 N LYS H 209 9.511 38.838 17.254 1.00 0.00 N +ATOM 6237 CA LYS H 209 8.307 38.431 16.566 1.00 0.00 C +ATOM 6238 C LYS H 209 8.681 37.475 15.433 1.00 0.00 C +ATOM 6239 O LYS H 209 9.620 37.680 14.647 1.00 0.00 O +ATOM 6240 CB LYS H 209 7.604 39.643 16.002 1.00 0.00 C +ATOM 6241 CG LYS H 209 6.300 39.290 15.289 1.00 0.00 C +ATOM 6242 CD LYS H 209 5.802 40.558 14.646 1.00 0.00 C +ATOM 6243 CE LYS H 209 4.547 40.299 13.857 1.00 0.00 C +ATOM 6244 NZ LYS H 209 4.020 41.583 13.457 1.00 0.00 N +ATOM 0 H LYS H 209 9.794 39.625 17.054 1.00 0.00 H new +ATOM 0 HA LYS H 209 7.711 37.984 17.187 1.00 0.00 H new +ATOM 0 HB2 LYS H 209 7.417 40.267 16.721 1.00 0.00 H new +ATOM 0 HB3 LYS H 209 8.196 40.095 15.381 1.00 0.00 H new +ATOM 0 HG2 LYS H 209 6.447 38.601 14.623 1.00 0.00 H new +ATOM 0 HG3 LYS H 209 5.647 38.943 15.917 1.00 0.00 H new +ATOM 0 HD2 LYS H 209 5.628 41.225 15.328 1.00 0.00 H new +ATOM 0 HD3 LYS H 209 6.487 40.921 14.063 1.00 0.00 H new +ATOM 0 HE2 LYS H 209 4.738 39.751 13.080 1.00 0.00 H new +ATOM 0 HE3 LYS H 209 3.899 39.815 14.393 1.00 0.00 H new +ATOM 0 HZ1 LYS H 209 3.274 41.464 12.986 1.00 0.00 H new +ATOM 0 HZ2 LYS H 209 3.840 42.069 14.181 1.00 0.00 H new +ATOM 0 HZ3 LYS H 209 4.621 42.008 12.957 1.00 0.00 H new +ATOM 6258 N ILE H 210 7.923 36.376 15.435 1.00 0.00 N +ATOM 6259 CA ILE H 210 8.049 35.340 14.429 1.00 0.00 C +ATOM 6260 C ILE H 210 7.090 35.767 13.319 1.00 0.00 C +ATOM 6261 O ILE H 210 5.864 35.833 13.452 1.00 0.00 O +ATOM 6262 CB ILE H 210 7.631 33.943 14.959 1.00 0.00 C +ATOM 6263 CG1 ILE H 210 8.155 33.613 16.371 1.00 0.00 C +ATOM 6264 CG2 ILE H 210 8.156 32.948 13.930 1.00 0.00 C +ATOM 6265 CD1 ILE H 210 9.667 33.595 16.642 1.00 0.00 C +ATOM 0 H ILE H 210 7.320 36.217 16.027 1.00 0.00 H new +ATOM 0 HA ILE H 210 8.971 35.252 14.140 1.00 0.00 H new +ATOM 0 HB ILE H 210 6.667 33.909 15.061 1.00 0.00 H new +ATOM 0 HG12 ILE H 210 7.759 34.253 16.983 1.00 0.00 H new +ATOM 0 HG13 ILE H 210 7.808 32.740 16.611 1.00 0.00 H new +ATOM 0 HG21 ILE H 210 7.926 32.047 14.204 1.00 0.00 H new +ATOM 0 HG22 ILE H 210 7.756 33.134 13.066 1.00 0.00 H new +ATOM 0 HG23 ILE H 210 9.120 33.029 13.864 1.00 0.00 H new +ATOM 0 HD11 ILE H 210 9.827 33.372 17.572 1.00 0.00 H new +ATOM 0 HD12 ILE H 210 10.090 32.932 16.074 1.00 0.00 H new +ATOM 0 HD13 ILE H 210 10.041 34.470 16.451 1.00 0.00 H new +ATOM 6277 N GLU H 211 7.752 36.139 12.230 1.00 0.00 N +ATOM 6278 CA GLU H 211 7.101 36.574 11.011 1.00 0.00 C +ATOM 6279 C GLU H 211 7.217 35.493 9.925 1.00 0.00 C +ATOM 6280 O GLU H 211 8.231 34.789 9.884 1.00 0.00 O +ATOM 6281 CB GLU H 211 7.773 37.864 10.572 1.00 0.00 C +ATOM 6282 OXT GLU H 211 6.274 35.341 9.142 1.00 0.00 O +ATOM 0 H GLU H 211 8.611 36.144 12.182 1.00 0.00 H new +ATOM 0 HA GLU H 211 6.155 36.725 11.162 1.00 0.00 H new +CONECT 1 2 +CONECT 2 3 9 1 5 +CONECT 3 4 4 19 2 +CONECT 4 3 3 +CONECT 5 2 7 10 6 +CONECT 6 5 11 12 8 +CONECT 7 14 15 13 5 +CONECT 8 6 18 17 16 +CONECT 9 2 +CONECT 10 5 +CONECT 11 6 +CONECT 12 6 +CONECT 13 7 +CONECT 14 7 +CONECT 15 7 +CONECT 16 8 +CONECT 17 8 +CONECT 18 8 +CONECT 19 20 28 3 +CONECT 20 23 29 21 19 +CONECT 21 34 20 22 22 +CONECT 22 21 21 +CONECT 23 31 24 20 30 +CONECT 24 33 32 23 25 +CONECT 25 24 27 27 26 +CONECT 26 25 +CONECT 27 25 25 +CONECT 28 19 +CONECT 29 20 +CONECT 30 23 +CONECT 31 23 +CONECT 32 24 +CONECT 33 24 +CONECT 34 42 35 21 +CONECT 35 36 38 34 43 +CONECT 36 37 37 53 35 +CONECT 37 36 36 +CONECT 38 45 44 35 39 +CONECT 39 38 40 46 41 +CONECT 40 48 49 39 47 +CONECT 41 39 51 52 50 +CONECT 42 34 +CONECT 43 35 +CONECT 44 38 +CONECT 45 38 +CONECT 46 39 +CONECT 47 40 +CONECT 48 40 +CONECT 49 40 +CONECT 50 41 +CONECT 51 41 +CONECT 52 41 +CONECT 53 54 36 60 +CONECT 54 55 61 57 53 +CONECT 55 67 56 56 54 +CONECT 56 55 55 +CONECT 57 59 54 62 58 +CONECT 58 57 63 +CONECT 59 65 66 64 57 +CONECT 60 53 +CONECT 61 54 +CONECT 62 57 +CONECT 63 58 +CONECT 64 59 +CONECT 65 59 +CONECT 66 59 +CONECT 67 68 76 55 +CONECT 68 69 71 77 67 +CONECT 69 70 70 84 68 +CONECT 70 69 69 +CONECT 71 79 72 68 78 +CONECT 72 80 73 81 71 +CONECT 73 75 72 74 74 +CONECT 74 73 73 +CONECT 75 82 83 73 +CONECT 76 67 +CONECT 77 68 +CONECT 78 71 +CONECT 79 71 +CONECT 80 72 +CONECT 81 72 +CONECT 82 75 +CONECT 83 75 +CONECT 84 85 69 90 +CONECT 85 91 86 88 84 +CONECT 86 95 85 87 87 +CONECT 87 86 86 +CONECT 88 89 85 92 93 +CONECT 89 94 88 +CONECT 90 84 +CONECT 91 85 +CONECT 92 88 +CONECT 93 88 +CONECT 94 89 +CONECT 95 96 101 86 +CONECT 96 99 97 102 95 +CONECT 97 109 96 98 98 +CONECT 98 97 97 +CONECT 99 103 104 100 96 +CONECT 100 106 99 105 101 +CONECT 101 100 108 95 107 +CONECT 102 96 +CONECT 103 99 +CONECT 104 99 +CONECT 105 100 +CONECT 106 100 +CONECT 107 101 +CONECT 108 101 +CONECT 109 110 115 97 +CONECT 110 111 113 109 116 +CONECT 111 120 112 112 110 +CONECT 112 111 111 +CONECT 113 114 118 110 117 +CONECT 114 119 113 +CONECT 115 109 +CONECT 116 110 +CONECT 117 113 +CONECT 118 113 +CONECT 119 114 +CONECT 120 121 126 111 +CONECT 121 124 122 127 120 +CONECT 122 131 123 123 121 +CONECT 123 122 122 +CONECT 124 128 125 129 121 +CONECT 125 130 124 +CONECT 126 120 +CONECT 127 121 +CONECT 128 124 +CONECT 129 124 +CONECT 130 125 +CONECT 131 132 139 122 +CONECT 132 133 140 131 135 +CONECT 133 150 134 134 132 +CONECT 134 133 133 +CONECT 135 132 142 136 141 +CONECT 136 137 135 143 138 +CONECT 137 145 146 144 136 +CONECT 138 136 148 147 149 +CONECT 139 131 +CONECT 140 132 +CONECT 141 135 +CONECT 142 135 +CONECT 143 136 +CONECT 144 137 +CONECT 145 137 +CONECT 146 137 +CONECT 147 138 +CONECT 148 138 +CONECT 149 138 +CONECT 150 151 156 133 +CONECT 151 154 157 152 150 +CONECT 152 151 153 153 161 +CONECT 153 152 152 +CONECT 154 155 158 159 151 +CONECT 155 160 154 +CONECT 156 150 +CONECT 157 151 +CONECT 158 154 +CONECT 159 154 +CONECT 160 155 +CONECT 161 152 166 162 +CONECT 162 163 161 167 165 +CONECT 163 164 164 171 162 +CONECT 164 163 163 +CONECT 165 162 170 168 169 +CONECT 166 161 +CONECT 167 162 +CONECT 168 165 +CONECT 169 165 +CONECT 170 165 +CONECT 171 172 163 177 +CONECT 172 178 175 173 171 +CONECT 173 182 172 174 174 +CONECT 174 173 173 +CONECT 175 176 180 172 179 +CONECT 176 181 175 +CONECT 177 171 +CONECT 178 172 +CONECT 179 175 +CONECT 180 175 +CONECT 181 176 +CONECT 182 190 183 173 +CONECT 183 186 182 191 184 +CONECT 184 183 185 185 201 +CONECT 185 184 184 +CONECT 186 193 192 187 183 +CONECT 187 189 186 194 188 +CONECT 188 187 197 195 196 +CONECT 189 199 200 198 187 +CONECT 190 182 +CONECT 191 183 +CONECT 192 186 +CONECT 193 186 +CONECT 194 187 +CONECT 195 188 +CONECT 196 188 +CONECT 197 188 +CONECT 198 189 +CONECT 199 189 +CONECT 200 189 +CONECT 201 184 205 202 +CONECT 202 201 207 206 203 +CONECT 203 202 208 204 204 +CONECT 204 203 203 +CONECT 205 201 +CONECT 206 202 +CONECT 207 202 +CONECT 208 212 203 209 +CONECT 209 208 214 213 210 +CONECT 210 209 215 211 211 +CONECT 211 210 210 +CONECT 212 208 +CONECT 213 209 +CONECT 214 209 +CONECT 215 210 224 216 +CONECT 216 215 217 225 219 +CONECT 217 218 218 216 237 +CONECT 218 217 217 +CONECT 219 216 227 226 220 +CONECT 220 219 228 229 221 +CONECT 221 220 231 230 222 +CONECT 222 221 232 233 223 +CONECT 223 222 235 236 234 +CONECT 224 215 +CONECT 225 216 +CONECT 226 219 +CONECT 227 219 +CONECT 228 220 +CONECT 229 220 +CONECT 230 221 +CONECT 231 221 +CONECT 232 222 +CONECT 233 222 +CONECT 234 223 +CONECT 235 223 +CONECT 236 223 +CONECT 237 217 238 244 +CONECT 238 241 245 237 239 +CONECT 239 238 253 240 240 +CONECT 240 239 239 +CONECT 241 246 242 243 238 +CONECT 242 247 241 248 249 +CONECT 243 241 250 252 251 +CONECT 244 237 +CONECT 245 238 +CONECT 246 241 +CONECT 247 242 +CONECT 248 242 +CONECT 249 242 +CONECT 250 243 +CONECT 251 243 +CONECT 252 243 +CONECT 253 260 239 254 +CONECT 254 253 255 261 257 +CONECT 255 256 256 254 267 +CONECT 256 255 255 +CONECT 257 254 262 258 259 +CONECT 258 263 257 +CONECT 259 257 265 264 266 +CONECT 260 253 +CONECT 261 254 +CONECT 262 257 +CONECT 263 258 +CONECT 264 259 +CONECT 265 259 +CONECT 266 259 +CONECT 267 255 268 275 +CONECT 268 276 271 267 269 +CONECT 269 268 286 270 270 +CONECT 270 269 269 +CONECT 271 272 273 268 277 +CONECT 272 278 274 279 271 +CONECT 273 282 271 280 281 +CONECT 274 283 285 272 284 +CONECT 275 267 +CONECT 276 268 +CONECT 277 271 +CONECT 278 272 +CONECT 279 272 +CONECT 280 273 +CONECT 281 273 +CONECT 282 273 +CONECT 283 274 +CONECT 284 274 +CONECT 285 274 +CONECT 286 293 269 287 +CONECT 287 286 290 288 294 +CONECT 288 289 289 287 300 +CONECT 289 288 288 +CONECT 290 291 292 287 295 +CONECT 291 296 290 +CONECT 292 299 297 290 298 +CONECT 293 286 +CONECT 294 287 +CONECT 295 290 +CONECT 296 291 +CONECT 297 292 +CONECT 298 292 +CONECT 299 292 +CONECT 300 288 306 301 +CONECT 301 307 300 304 302 +CONECT 302 301 310 303 303 +CONECT 303 302 302 +CONECT 304 305 301 308 309 +CONECT 305 1332 304 +CONECT 306 300 +CONECT 307 301 +CONECT 308 304 +CONECT 309 304 +CONECT 310 319 302 311 +CONECT 311 310 314 312 320 +CONECT 312 311 313 313 332 +CONECT 313 312 312 +CONECT 314 322 321 311 315 +CONECT 315 314 323 324 316 +CONECT 316 315 317 326 325 +CONECT 317 327 328 316 318 +CONECT 318 317 331 329 330 +CONECT 319 310 +CONECT 320 311 +CONECT 321 314 +CONECT 322 314 +CONECT 323 315 +CONECT 324 315 +CONECT 325 316 +CONECT 326 316 +CONECT 327 317 +CONECT 328 317 +CONECT 329 318 +CONECT 330 318 +CONECT 331 318 +CONECT 332 312 337 333 +CONECT 333 332 338 334 336 +CONECT 334 333 335 335 342 +CONECT 335 334 334 +CONECT 336 333 340 341 339 +CONECT 337 332 +CONECT 338 333 +CONECT 339 336 +CONECT 340 336 +CONECT 341 336 +CONECT 342 334 348 343 +CONECT 343 342 349 346 344 +CONECT 344 343 345 345 353 +CONECT 345 344 344 +CONECT 346 351 343 347 350 +CONECT 347 346 352 +CONECT 348 342 +CONECT 349 343 +CONECT 350 346 +CONECT 351 346 +CONECT 352 347 +CONECT 353 344 362 354 +CONECT 354 353 363 355 357 +CONECT 355 356 356 354 370 +CONECT 356 355 355 +CONECT 357 354 364 358 365 +CONECT 358 367 357 359 366 +CONECT 359 361 358 360 360 +CONECT 360 359 359 +CONECT 361 368 369 359 +CONECT 362 353 +CONECT 363 354 +CONECT 364 357 +CONECT 365 357 +CONECT 366 358 +CONECT 367 358 +CONECT 368 361 +CONECT 369 361 +CONECT 370 355 371 378 +CONECT 371 379 370 372 374 +CONECT 372 382 371 373 373 +CONECT 373 372 372 +CONECT 374 371 380 375 381 +CONECT 375 376 376 374 377 +CONECT 376 375 375 +CONECT 377 375 +CONECT 378 370 +CONECT 379 371 +CONECT 380 374 +CONECT 381 374 +CONECT 382 390 383 372 +CONECT 383 386 382 391 384 +CONECT 384 383 385 385 401 +CONECT 385 384 384 +CONECT 386 387 388 392 383 +CONECT 387 389 393 394 386 +CONECT 388 395 397 386 396 +CONECT 389 398 400 399 387 +CONECT 390 382 +CONECT 391 383 +CONECT 392 386 +CONECT 393 387 +CONECT 394 387 +CONECT 395 388 +CONECT 396 388 +CONECT 397 388 +CONECT 398 389 +CONECT 399 389 +CONECT 400 389 +CONECT 401 384 410 402 +CONECT 402 401 403 411 405 +CONECT 403 423 402 404 404 +CONECT 404 403 403 +CONECT 405 402 412 413 406 +CONECT 406 405 407 415 414 +CONECT 407 416 417 406 408 +CONECT 408 407 409 418 419 +CONECT 409 422 421 408 420 +CONECT 410 401 +CONECT 411 402 +CONECT 412 405 +CONECT 413 405 +CONECT 414 406 +CONECT 415 406 +CONECT 416 407 +CONECT 417 407 +CONECT 418 408 +CONECT 419 408 +CONECT 420 409 +CONECT 421 409 +CONECT 422 409 +CONECT 423 424 432 403 +CONECT 424 433 425 427 423 +CONECT 425 426 426 445 424 +CONECT 426 425 425 +CONECT 427 424 435 428 434 +CONECT 428 436 427 429 437 +CONECT 429 439 428 430 438 +CONECT 430 440 429 431 441 +CONECT 431 444 442 430 443 +CONECT 432 423 +CONECT 433 424 +CONECT 434 427 +CONECT 435 427 +CONECT 436 428 +CONECT 437 428 +CONECT 438 429 +CONECT 439 429 +CONECT 440 430 +CONECT 441 430 +CONECT 442 431 +CONECT 443 431 +CONECT 444 431 +CONECT 445 446 425 457 +CONECT 446 447 458 445 449 +CONECT 447 466 448 448 446 +CONECT 448 447 447 +CONECT 449 446 460 459 450 +CONECT 450 449 452 452 451 +CONECT 451 450 461 453 453 +CONECT 452 462 450 450 454 +CONECT 453 451 451 455 463 +CONECT 454 452 464 455 455 +CONECT 455 454 454 453 456 +CONECT 456 455 465 +CONECT 457 445 +CONECT 458 446 +CONECT 459 449 +CONECT 460 449 +CONECT 461 451 +CONECT 462 452 +CONECT 463 453 +CONECT 464 454 +CONECT 465 456 +CONECT 466 467 474 447 +CONECT 467 468 470 475 466 +CONECT 468 485 469 469 467 +CONECT 469 468 468 +CONECT 470 471 472 467 476 +CONECT 471 473 477 478 470 +CONECT 472 481 479 470 480 +CONECT 473 482 484 483 471 +CONECT 474 466 +CONECT 475 467 +CONECT 476 470 +CONECT 477 471 +CONECT 478 471 +CONECT 479 472 +CONECT 480 472 +CONECT 481 472 +CONECT 482 473 +CONECT 483 473 +CONECT 484 473 +CONECT 485 486 489 468 +CONECT 486 487 491 490 485 +CONECT 487 492 488 488 486 +CONECT 488 487 487 +CONECT 489 485 +CONECT 490 486 +CONECT 491 486 +CONECT 492 493 506 487 +CONECT 493 494 507 496 492 +CONECT 494 516 495 495 493 +CONECT 495 494 494 +CONECT 496 509 493 508 497 +CONECT 497 499 496 498 498 +CONECT 498 497 497 500 510 +CONECT 499 502 502 497 501 +CONECT 500 501 498 511 +CONECT 501 499 503 503 500 +CONECT 502 512 504 499 499 +CONECT 503 505 501 501 513 +CONECT 504 514 502 505 505 +CONECT 505 504 504 515 503 +CONECT 506 492 +CONECT 507 493 +CONECT 508 496 +CONECT 509 496 +CONECT 510 498 +CONECT 511 500 +CONECT 512 502 +CONECT 513 503 +CONECT 514 504 +CONECT 515 505 +CONECT 516 517 528 494 +CONECT 517 518 520 529 516 +CONECT 518 537 519 519 517 +CONECT 519 518 518 +CONECT 520 531 517 530 521 +CONECT 521 520 523 523 522 +CONECT 522 521 532 524 524 +CONECT 523 533 521 521 525 +CONECT 524 522 522 526 534 +CONECT 525 523 535 526 526 +CONECT 526 525 525 524 527 +CONECT 527 526 536 +CONECT 528 516 +CONECT 529 517 +CONECT 530 520 +CONECT 531 520 +CONECT 532 522 +CONECT 533 523 +CONECT 534 524 +CONECT 535 525 +CONECT 536 527 +CONECT 537 538 546 518 +CONECT 538 539 547 541 537 +CONECT 539 554 540 540 538 +CONECT 540 539 539 +CONECT 541 542 538 549 548 +CONECT 542 550 551 543 541 +CONECT 543 544 544 542 545 +CONECT 544 543 543 +CONECT 545 543 553 552 +CONECT 546 537 +CONECT 547 538 +CONECT 548 541 +CONECT 549 541 +CONECT 550 542 +CONECT 551 542 +CONECT 552 545 +CONECT 553 545 +CONECT 554 555 564 539 +CONECT 555 556 558 565 554 +CONECT 556 557 557 572 555 +CONECT 557 556 556 +CONECT 558 567 559 555 566 +CONECT 559 561 561 560 558 +CONECT 560 562 568 559 +CONECT 561 563 569 559 559 +CONECT 562 570 563 560 +CONECT 563 571 562 561 +CONECT 564 554 +CONECT 565 555 +CONECT 566 558 +CONECT 567 558 +CONECT 568 560 +CONECT 569 561 +CONECT 570 562 +CONECT 571 563 +CONECT 572 573 556 581 +CONECT 573 574 582 576 572 +CONECT 574 594 573 575 575 +CONECT 575 574 574 +CONECT 576 584 573 577 583 +CONECT 577 585 576 578 586 +CONECT 578 588 577 579 587 +CONECT 579 589 578 580 590 +CONECT 580 593 591 579 592 +CONECT 581 572 +CONECT 582 573 +CONECT 583 576 +CONECT 584 576 +CONECT 585 577 +CONECT 586 577 +CONECT 587 578 +CONECT 588 578 +CONECT 589 579 +CONECT 590 579 +CONECT 591 580 +CONECT 592 580 +CONECT 593 580 +CONECT 594 595 600 574 +CONECT 595 598 596 601 594 +CONECT 596 597 597 595 608 +CONECT 597 596 596 +CONECT 598 602 603 599 595 +CONECT 599 605 604 598 600 +CONECT 600 599 606 607 594 +CONECT 601 595 +CONECT 602 598 +CONECT 603 598 +CONECT 604 599 +CONECT 605 599 +CONECT 606 600 +CONECT 607 600 +CONECT 608 596 609 612 +CONECT 609 614 608 613 610 +CONECT 610 609 611 611 615 +CONECT 611 610 610 +CONECT 612 608 +CONECT 613 609 +CONECT 614 609 +CONECT 615 610 624 616 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2774 2764 +CONECT 2775 2764 +CONECT 2776 2765 +CONECT 2777 2765 +CONECT 2778 2765 +CONECT 2779 2780 2759 2787 +CONECT 2780 2788 2781 2783 2779 +CONECT 2781 2782 2782 2780 2791 +CONECT 2782 2781 2781 +CONECT 2783 2790 2784 2780 2789 +CONECT 2784 2785 2785 2783 2786 +CONECT 2785 2784 2784 +CONECT 2786 2784 +CONECT 2787 2779 +CONECT 2788 2780 +CONECT 2789 2783 +CONECT 2790 2783 +CONECT 2791 2781 2792 2800 +CONECT 2792 2801 2793 2791 2795 +CONECT 2793 2794 2794 2792 2806 +CONECT 2794 2793 2793 +CONECT 2795 2792 2802 2796 2803 +CONECT 2796 2797 2795 2805 2804 +CONECT 2797 2798 2798 2799 2796 +CONECT 2798 2797 2797 +CONECT 2799 2797 +CONECT 2800 2791 +CONECT 2801 2792 +CONECT 2802 2795 +CONECT 2803 2795 +CONECT 2804 2796 +CONECT 2805 2796 +CONECT 2806 2793 2807 2818 +CONECT 2807 2808 2806 2819 2810 +CONECT 2808 2827 2809 2809 2807 +CONECT 2809 2808 2808 +CONECT 2810 2807 2811 2821 2820 +CONECT 2811 2813 2813 2810 2812 +CONECT 2812 2811 2814 2814 2822 +CONECT 2813 2815 2823 2811 2811 +CONECT 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2891 +CONECT 2898 2904 2886 2899 +CONECT 2899 2902 2898 2905 2900 +CONECT 2900 2899 2901 2901 2909 +CONECT 2901 2900 2900 +CONECT 2902 2906 2907 2903 2899 +CONECT 2903 2902 2908 +CONECT 2904 2898 +CONECT 2905 2899 +CONECT 2906 2902 +CONECT 2907 2902 +CONECT 2908 2903 +CONECT 2909 2900 2921 2910 +CONECT 2910 2909 2922 2911 2913 +CONECT 2911 2910 2912 2912 2930 +CONECT 2912 2911 2911 +CONECT 2913 2910 2914 2923 2924 +CONECT 2914 2915 2915 2913 2916 +CONECT 2915 2925 2917 2914 2914 +CONECT 2916 2914 2918 2918 2926 +CONECT 2917 2927 2915 2919 2919 +CONECT 2918 2919 2916 2916 2928 +CONECT 2919 2917 2917 2920 2918 +CONECT 2920 2919 2929 +CONECT 2921 2909 +CONECT 2922 2910 +CONECT 2923 2913 +CONECT 2924 2913 +CONECT 2925 2915 +CONECT 2926 2916 +CONECT 2927 2917 +CONECT 2928 2918 +CONECT 2929 2920 +CONECT 2930 2911 2937 2931 +CONECT 2931 2934 2930 2938 2932 +CONECT 2932 2931 2933 2933 2944 +CONECT 2933 2932 2932 +CONECT 2934 2935 2939 2936 2931 +CONECT 2935 2940 2934 +CONECT 2936 2941 2934 2943 2942 +CONECT 2937 2930 +CONECT 2938 2931 +CONECT 2939 2934 +CONECT 2940 2935 +CONECT 2941 2936 +CONECT 2942 2936 +CONECT 2943 2936 +CONECT 2944 2932 2950 2945 +CONECT 2945 2944 2946 2951 2948 +CONECT 2946 2947 2947 2945 2954 +CONECT 2947 2946 2946 +CONECT 2948 2945 2953 2952 2949 +CONECT 2949 2948 1996 +CONECT 2950 2944 +CONECT 2951 2945 +CONECT 2952 2948 +CONECT 2953 2948 +CONECT 2954 2946 2955 2963 +CONECT 2955 2958 2964 2954 2956 +CONECT 2956 2955 2969 2957 2957 +CONECT 2957 2956 2956 +CONECT 2958 2965 2959 2966 2955 +CONECT 2959 2960 2968 2958 2967 +CONECT 2960 2961 2961 2962 2959 +CONECT 2961 2960 2960 +CONECT 2962 2960 +CONECT 2963 2954 +CONECT 2964 2955 +CONECT 2965 2958 +CONECT 2966 2958 +CONECT 2967 2959 +CONECT 2968 2959 +CONECT 2969 2974 2956 2970 +CONECT 2970 2969 2971 2975 2973 +CONECT 2971 2972 2972 2970 2979 +CONECT 2972 2971 2971 +CONECT 2973 2970 2978 2977 2976 +CONECT 2974 2969 +CONECT 2975 2970 +CONECT 2976 2973 +CONECT 2977 2973 +CONECT 2978 2973 +CONECT 2979 2971 2980 2986 +CONECT 2980 2987 2979 2983 2981 +CONECT 2981 2980 2993 2982 2982 +CONECT 2982 2981 2981 +CONECT 2983 2984 2985 2980 2988 +CONECT 2984 2989 2983 +CONECT 2985 2992 2990 2983 2991 +CONECT 2986 2979 +CONECT 2987 2980 +CONECT 2988 2983 +CONECT 2989 2984 +CONECT 2990 2985 +CONECT 2991 2985 +CONECT 2992 2985 +CONECT 2993 3003 2981 2994 +CONECT 2994 2993 2995 2997 3004 +CONECT 2995 2996 2996 2994 3011 +CONECT 2996 2995 2995 +CONECT 2997 3006 2994 3005 2998 +CONECT 2998 2997 3000 3000 2999 +CONECT 2999 2998 3007 3001 +CONECT 3000 3008 2998 2998 3002 +CONECT 3001 2999 3002 3009 +CONECT 3002 3000 3010 3001 +CONECT 3003 2993 +CONECT 3004 2994 +CONECT 3005 2997 +CONECT 3006 2997 +CONECT 3007 2999 +CONECT 3008 3000 +CONECT 3009 3001 +CONECT 3010 3002 +CONECT 3011 2995 3012 3020 +CONECT 3012 3013 3021 3011 3015 +CONECT 3013 3014 3014 3033 3012 +CONECT 3014 3013 3013 +CONECT 3015 3012 3016 3023 3022 +CONECT 3016 3025 3015 3024 3017 +CONECT 3017 3016 3026 3027 3018 +CONECT 3018 3017 3028 3029 3019 +CONECT 3019 3018 3032 3030 3031 +CONECT 3020 3011 +CONECT 3021 3012 +CONECT 3022 3015 +CONECT 3023 3015 +CONECT 3024 3016 +CONECT 3025 3016 +CONECT 3026 3017 +CONECT 3027 3017 +CONECT 3028 3018 +CONECT 3029 3018 +CONECT 3030 3019 +CONECT 3031 3019 +CONECT 3032 3019 +CONECT 3033 3034 3013 3040 +CONECT 3034 3035 3041 3037 3033 +CONECT 3035 3047 3036 3036 3034 +CONECT 3036 3035 3035 +CONECT 3037 3038 3034 3042 3039 +CONECT 3038 3043 3037 +CONECT 3039 3037 3044 3045 3046 +CONECT 3040 3033 +CONECT 3041 3034 +CONECT 3042 3037 +CONECT 3043 3038 +CONECT 3044 3039 +CONECT 3045 3039 +CONECT 3046 3039 +CONECT 3047 3048 3053 3035 +CONECT 3048 3051 3049 3054 3047 +CONECT 3049 3058 3048 3050 3050 +CONECT 3050 3049 3049 +CONECT 3051 3052 3056 3055 3048 +CONECT 3052 3057 3051 +CONECT 3053 3047 +CONECT 3054 3048 +CONECT 3055 3051 +CONECT 3056 3051 +CONECT 3057 3052 +CONECT 3058 3059 3065 3049 +CONECT 3059 3060 3062 3058 3066 +CONECT 3060 3061 3061 3072 3059 +CONECT 3061 3060 3060 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3104 +CONECT 3103 3112 3111 3101 3110 +CONECT 3104 3102 3115 3113 3114 +CONECT 3105 3097 +CONECT 3106 3098 +CONECT 3107 3101 +CONECT 3108 3102 +CONECT 3109 3102 +CONECT 3110 3103 +CONECT 3111 3103 +CONECT 3112 3103 +CONECT 3113 3104 +CONECT 3114 3104 +CONECT 3115 3104 +CONECT 3116 3117 3123 3099 +CONECT 3117 3120 3118 3116 3124 +CONECT 3118 3119 3119 3132 3117 +CONECT 3119 3118 3118 +CONECT 3120 3121 3125 3122 3117 +CONECT 3121 3126 3127 3128 3120 +CONECT 3122 3129 3120 3131 3130 +CONECT 3123 3116 +CONECT 3124 3117 +CONECT 3125 3120 +CONECT 3126 3121 +CONECT 3127 3121 +CONECT 3128 3121 +CONECT 3129 3122 +CONECT 3130 3122 +CONECT 3131 3122 +CONECT 3132 3133 3118 3141 +CONECT 3133 3134 3142 3132 3136 +CONECT 3134 3154 3135 3135 3133 +CONECT 3135 3134 3134 +CONECT 3136 3133 3144 3137 3143 +CONECT 3137 3138 3136 3145 3146 +CONECT 3138 3148 3147 3139 3137 +CONECT 3139 3140 3138 3149 3150 +CONECT 3140 3153 3152 3151 3139 +CONECT 3141 3132 +CONECT 3142 3133 +CONECT 3143 3136 +CONECT 3144 3136 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3223 +CONECT 3229 3224 +CONECT 3230 3225 3231 3236 +CONECT 3231 3237 3230 3234 3232 +CONECT 3232 3231 3235 3235 3233 +CONECT 3233 3232 +CONECT 3234 3231 +CONECT 3235 3232 3232 +CONECT 3236 3230 +CONECT 3237 3231 +CONECT 3238 3239 +CONECT 3239 3240 3238 3242 3245 +CONECT 3240 3241 3241 3253 3239 +CONECT 3241 3240 3240 +CONECT 3242 3246 3239 3243 3244 +CONECT 3243 3248 3242 3247 3249 +CONECT 3244 3242 3252 3250 3251 +CONECT 3245 3239 +CONECT 3246 3242 +CONECT 3247 3243 +CONECT 3248 3243 +CONECT 3249 3243 +CONECT 3250 3244 +CONECT 3251 3244 +CONECT 3252 3244 +CONECT 3253 3254 3240 3262 +CONECT 3254 3263 3257 3255 3253 +CONECT 3255 3270 3254 3256 3256 +CONECT 3256 3255 3255 +CONECT 3257 3258 3264 3254 3265 +CONECT 3258 3259 3267 3266 3257 +CONECT 3259 3261 3260 3260 3258 +CONECT 3260 3259 3259 +CONECT 3261 3269 3268 3259 +CONECT 3262 3253 +CONECT 3263 3254 +CONECT 3264 3257 +CONECT 3265 3257 +CONECT 3266 3258 +CONECT 3267 3258 +CONECT 3268 3261 +CONECT 3269 3261 +CONECT 3270 3278 3271 3255 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3312 3320 3319 +CONECT 3312 3313 3313 3314 3311 +CONECT 3313 3312 3312 +CONECT 3314 3312 +CONECT 3315 3306 +CONECT 3316 3307 +CONECT 3317 3310 +CONECT 3318 3310 +CONECT 3319 3311 +CONECT 3320 3311 +CONECT 3321 3322 3308 3327 +CONECT 3322 3323 3328 3325 3321 +CONECT 3323 3332 3324 3324 3322 +CONECT 3324 3323 3323 +CONECT 3325 3322 3329 3326 3330 +CONECT 3326 3331 3325 +CONECT 3327 3321 +CONECT 3328 3322 +CONECT 3329 3325 +CONECT 3330 3325 +CONECT 3331 3326 +CONECT 3332 3333 3340 3323 +CONECT 3333 3336 3334 3341 3332 +CONECT 3334 3344 3333 3335 3335 +CONECT 3335 3334 3334 +CONECT 3336 3337 3343 3333 3342 +CONECT 3337 3338 3338 3339 3336 +CONECT 3338 3337 3337 +CONECT 3339 3337 +CONECT 3340 3332 +CONECT 3341 3333 +CONECT 3342 3336 +CONECT 3343 3336 +CONECT 3344 3345 3349 3334 +CONECT 3345 3348 3346 3344 3350 +CONECT 3346 3347 3347 3345 3354 +CONECT 3347 3346 3346 +CONECT 3348 3353 3351 3352 3345 +CONECT 3349 3344 +CONECT 3350 3345 +CONECT 3351 3348 +CONECT 3352 3348 +CONECT 3353 3348 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3552 +CONECT 3563 3553 +CONECT 3564 3553 +CONECT 3565 3554 +CONECT 3566 3554 +CONECT 3567 3554 +CONECT 3568 3548 3569 3573 +CONECT 3569 3574 3568 3570 3572 +CONECT 3570 3569 3578 3571 3571 +CONECT 3571 3570 3570 +CONECT 3572 3569 3576 3575 3577 +CONECT 3573 3568 +CONECT 3574 3569 +CONECT 3575 3572 +CONECT 3576 3572 +CONECT 3577 3572 +CONECT 3578 3584 3570 3579 +CONECT 3579 3582 3578 3580 3585 +CONECT 3580 3581 3581 3579 3589 +CONECT 3581 3580 3580 +CONECT 3582 3587 3586 3583 3579 +CONECT 3583 3588 3582 +CONECT 3584 3578 +CONECT 3585 3579 +CONECT 3586 3582 +CONECT 3587 3582 +CONECT 3588 3583 +CONECT 3589 3580 3590 3593 +CONECT 3590 3595 3594 3589 3591 +CONECT 3591 3590 3592 3592 3596 +CONECT 3592 3591 3591 +CONECT 3593 3589 +CONECT 3594 3590 +CONECT 3595 3590 +CONECT 3596 3591 3608 3597 +CONECT 3597 3596 3600 3609 3598 +CONECT 3598 3597 3599 3599 3617 +CONECT 3599 3598 3598 +CONECT 3600 3611 3601 3597 3610 +CONECT 3601 3602 3602 3600 3603 +CONECT 3602 3612 3604 3601 3601 +CONECT 3603 3601 3605 3605 3613 +CONECT 3604 3614 3602 3606 3606 +CONECT 3605 3606 3603 3603 3615 +CONECT 3606 3604 3604 3607 3605 +CONECT 3607 3616 3606 +CONECT 3608 3596 +CONECT 3609 3597 +CONECT 3610 3600 +CONECT 3611 3600 +CONECT 3612 3602 +CONECT 3613 3603 +CONECT 3614 3604 +CONECT 3615 3605 +CONECT 3616 3607 +CONECT 3617 3598 3624 3618 +CONECT 3618 3617 3625 3619 3621 +CONECT 3619 3631 3618 3620 3620 +CONECT 3620 3619 3619 +CONECT 3621 3618 3622 3626 3623 +CONECT 3622 3621 3627 +CONECT 3623 3621 3630 3629 3628 +CONECT 3624 3617 +CONECT 3625 3618 +CONECT 3626 3621 +CONECT 3627 3622 +CONECT 3628 3623 +CONECT 3629 3623 +CONECT 3630 3623 +CONECT 3631 3632 3642 3619 +CONECT 3632 3643 3635 3631 3633 +CONECT 3633 3632 3634 3634 3651 +CONECT 3634 3633 3633 +CONECT 3635 3636 3644 3632 3645 +CONECT 3636 3637 3637 3638 3635 +CONECT 3637 3639 3646 3636 3636 +CONECT 3638 3640 3640 3636 3647 +CONECT 3639 3648 3641 3641 3637 +CONECT 3640 3641 3649 3638 3638 +CONECT 3641 3639 3639 3650 3640 +CONECT 3642 3631 +CONECT 3643 3632 +CONECT 3644 3635 +CONECT 3645 3635 +CONECT 3646 3637 +CONECT 3647 3638 +CONECT 3648 3639 +CONECT 3649 3640 +CONECT 3650 3641 +CONECT 3651 3633 3658 3652 +CONECT 3652 3651 3659 3653 3655 +CONECT 3653 3665 3652 3654 3654 +CONECT 3654 3653 3653 +CONECT 3655 3652 3657 3656 3660 +CONECT 3656 3655 3661 +CONECT 3657 3664 3663 3655 3662 +CONECT 3658 3651 +CONECT 3659 3652 +CONECT 3660 3655 +CONECT 3661 3656 +CONECT 3662 3657 +CONECT 3663 3657 +CONECT 3664 3657 +CONECT 3665 3673 3666 3653 +CONECT 3666 3667 3669 3665 3674 +CONECT 3667 3677 3668 3668 3666 +CONECT 3668 3667 3667 +CONECT 3669 3675 3676 3666 3670 +CONECT 3670 3669 3672 3672 3671 +CONECT 3671 3670 +CONECT 3672 3670 3670 +CONECT 3673 3665 +CONECT 3674 3666 +CONECT 3675 3669 +CONECT 3676 3669 +CONECT 3677 3678 3687 3667 +CONECT 3678 3681 3679 3688 3677 +CONECT 3679 3695 3680 3680 3678 +CONECT 3680 3679 3679 +CONECT 3681 3689 3690 3682 3678 +CONECT 3682 3683 3681 3684 3684 +CONECT 3683 3691 3685 3682 +CONECT 3684 3686 3682 3682 3692 +CONECT 3685 3693 3683 3686 +CONECT 3686 3685 3694 3684 +CONECT 3687 3677 +CONECT 3688 3678 +CONECT 3689 3681 +CONECT 3690 3681 +CONECT 3691 3683 +CONECT 3692 3684 +CONECT 3693 3685 +CONECT 3694 3686 +CONECT 3695 3696 3702 3679 +CONECT 3696 3697 3703 3699 3695 +CONECT 3697 3698 3698 3711 3696 +CONECT 3698 3697 3697 +CONECT 3699 3696 3701 3704 3700 +CONECT 3700 3699 3706 3705 3707 +CONECT 3701 3710 3708 3709 3699 +CONECT 3702 3695 +CONECT 3703 3696 +CONECT 3704 3699 +CONECT 3705 3700 +CONECT 3706 3700 +CONECT 3707 3700 +CONECT 3708 3701 +CONECT 3709 3701 +CONECT 3710 3701 +CONECT 3711 3712 3719 3697 +CONECT 3712 3715 3720 3713 3711 +CONECT 3713 3730 3712 3714 3714 +CONECT 3714 3713 3713 +CONECT 3715 3717 3716 3721 3712 +CONECT 3716 3718 3715 3723 3722 +CONECT 3717 3726 3724 3725 3715 +CONECT 3718 3728 3729 3727 3716 +CONECT 3719 3711 +CONECT 3720 3712 +CONECT 3721 3715 +CONECT 3722 3716 +CONECT 3723 3716 +CONECT 3724 3717 +CONECT 3725 3717 +CONECT 3726 3717 +CONECT 3727 3718 +CONECT 3728 3718 +CONECT 3729 3718 +CONECT 3730 3731 3740 3713 +CONECT 3731 3732 3734 3730 3741 +CONECT 3732 3733 3733 3748 3731 +CONECT 3733 3732 3732 +CONECT 3734 3742 3743 3731 3735 +CONECT 3735 3734 3736 3737 3737 +CONECT 3736 3735 3744 3738 +CONECT 3737 3735 3735 3745 3739 +CONECT 3738 3736 3739 3746 +CONECT 3739 3737 3738 3747 +CONECT 3740 3730 +CONECT 3741 3731 +CONECT 3742 3734 +CONECT 3743 3734 +CONECT 3744 3736 +CONECT 3745 3737 +CONECT 3746 3738 +CONECT 3747 3739 +CONECT 3748 3749 3732 3762 +CONECT 3749 3763 3750 3752 3748 +CONECT 3750 3772 3749 3751 3751 +CONECT 3751 3750 3750 +CONECT 3752 3765 3749 3753 3764 +CONECT 3753 3755 3752 3754 3754 +CONECT 3754 3753 3753 3756 3766 +CONECT 3755 3758 3758 3753 3757 +CONECT 3756 3757 3754 3767 +CONECT 3757 3755 3759 3759 3756 +CONECT 3758 3768 3760 3755 3755 +CONECT 3759 3761 3757 3757 3769 +CONECT 3760 3770 3758 3761 3761 +CONECT 3761 3760 3760 3771 3759 +CONECT 3762 3748 +CONECT 3763 3749 +CONECT 3764 3752 +CONECT 3765 3752 +CONECT 3766 3754 +CONECT 3767 3756 +CONECT 3768 3758 +CONECT 3769 3759 +CONECT 3770 3760 +CONECT 3771 3761 +CONECT 3772 3773 3779 3750 +CONECT 3773 3774 3776 3780 3772 +CONECT 3774 3775 3775 3788 3773 +CONECT 3775 3774 3774 +CONECT 3776 3777 3781 3773 3778 +CONECT 3777 3783 3782 3784 3776 +CONECT 3778 3776 3785 3786 3787 +CONECT 3779 3772 +CONECT 3780 3773 +CONECT 3781 3776 +CONECT 3782 3777 +CONECT 3783 3777 +CONECT 3784 3777 +CONECT 3785 3778 +CONECT 3786 3778 +CONECT 3787 3778 +CONECT 3788 3789 3797 3774 +CONECT 3789 3790 3798 3792 3788 +CONECT 3790 3810 3791 3791 3789 +CONECT 3791 3790 3790 +CONECT 3792 3793 3789 3800 3799 +CONECT 3793 3801 3802 3794 3792 +CONECT 3794 3795 3793 3804 3803 +CONECT 3795 3805 3806 3796 3794 +CONECT 3796 3809 3795 3807 3808 +CONECT 3797 3788 +CONECT 3798 3789 +CONECT 3799 3792 +CONECT 3800 3792 +CONECT 3801 3793 +CONECT 3802 3793 +CONECT 3803 3794 +CONECT 3804 3794 +CONECT 3805 3795 +CONECT 3806 3795 +CONECT 3807 3796 +CONECT 3808 3796 +CONECT 3809 3796 +CONECT 3810 3811 3819 3790 +CONECT 3811 3812 3814 3820 3810 +CONECT 3812 3813 3813 3827 3811 +CONECT 3813 3812 3812 +CONECT 3814 3815 3822 3811 3821 +CONECT 3815 3816 3823 3824 3814 +CONECT 3816 3818 3817 3817 3815 +CONECT 3817 3816 3816 +CONECT 3818 3826 3825 3816 +CONECT 3819 3810 +CONECT 3820 3811 +CONECT 3821 3814 +CONECT 3822 3814 +CONECT 3823 3815 +CONECT 3824 3815 +CONECT 3825 3818 +CONECT 3826 3818 +CONECT 3827 3828 3812 3836 +CONECT 3828 3829 3831 3837 3827 +CONECT 3829 3849 3830 3830 3828 +CONECT 3830 3829 3829 +CONECT 3831 3839 3838 3828 3832 +CONECT 3832 3831 3833 3840 3841 +CONECT 3833 3842 3843 3832 3834 +CONECT 3834 3833 3835 3845 3844 +CONECT 3835 3847 3846 3834 3848 +CONECT 3836 3827 +CONECT 3837 3828 +CONECT 3838 3831 +CONECT 3839 3831 +CONECT 3840 3832 +CONECT 3841 3832 +CONECT 3842 3833 +CONECT 3843 3833 +CONECT 3844 3834 +CONECT 3845 3834 +CONECT 3846 3835 +CONECT 3847 3835 +CONECT 3848 3835 +CONECT 3849 3850 3855 3829 +CONECT 3850 3853 3851 3856 3849 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3883 +CONECT 3892 3883 +CONECT 3893 3886 +CONECT 3894 3886 +CONECT 3895 3880 3899 3896 +CONECT 3896 3895 3901 3900 3897 +CONECT 3897 3898 3898 3896 3902 +CONECT 3898 3897 3897 +CONECT 3899 3895 +CONECT 3900 3896 +CONECT 3901 3896 +CONECT 3902 3897 3910 3903 +CONECT 3903 3902 3911 3906 3904 +CONECT 3904 3903 3921 3905 3905 +CONECT 3905 3904 3904 +CONECT 3906 3907 3903 3912 3913 +CONECT 3907 3914 3909 3908 3906 +CONECT 3908 3915 3907 3916 3917 +CONECT 3909 3918 3920 3907 3919 +CONECT 3910 3902 +CONECT 3911 3903 +CONECT 3912 3906 +CONECT 3913 3906 +CONECT 3914 3907 +CONECT 3915 3908 +CONECT 3916 3908 +CONECT 3917 3908 +CONECT 3918 3909 +CONECT 3919 3909 +CONECT 3920 3909 +CONECT 3921 3904 3930 3922 +CONECT 3922 3921 3925 3931 3923 +CONECT 3923 3922 3924 3924 3936 +CONECT 3924 3923 3923 +CONECT 3925 3932 3933 3922 3926 +CONECT 3926 3925 3927 3934 3935 +CONECT 3927 3928 3928 3929 3926 +CONECT 3928 3927 3927 +CONECT 3929 3927 +CONECT 3930 3921 +CONECT 3931 3922 +CONECT 3932 3925 +CONECT 3933 3925 +CONECT 3934 3926 +CONECT 3935 3926 +CONECT 3936 3923 3950 3937 +CONECT 3937 3936 3951 3938 3940 +CONECT 3938 3937 3960 3939 3939 +CONECT 3939 3938 3938 +CONECT 3940 3937 3952 3953 3941 +CONECT 3941 3940 3942 3942 3943 +CONECT 3942 3954 3941 3941 3944 +CONECT 3943 3941 3946 3946 3945 +CONECT 3944 3942 3955 3945 +CONECT 3945 3943 3944 3947 3947 +CONECT 3946 3956 3943 3943 3948 +CONECT 3947 3945 3945 3949 3957 +CONECT 3948 3946 3958 3949 3949 +CONECT 3949 3948 3948 3947 3959 +CONECT 3950 3936 +CONECT 3951 3937 +CONECT 3952 3940 +CONECT 3953 3940 +CONECT 3954 3942 +CONECT 3955 3944 +CONECT 3956 3946 +CONECT 3957 3947 +CONECT 3958 3948 +CONECT 3959 3949 +CONECT 3960 3968 3938 3961 +CONECT 3961 3964 3960 3969 3962 +CONECT 3962 3961 3979 3963 3963 +CONECT 3963 3962 3962 +CONECT 3964 3965 3970 3966 3961 +CONECT 3965 3967 3972 3971 3964 +CONECT 3966 3973 3964 3975 3974 +CONECT 3967 3976 3977 3978 3965 +CONECT 3968 3960 +CONECT 3969 3961 +CONECT 3970 3964 +CONECT 3971 3965 +CONECT 3972 3965 +CONECT 3973 3966 +CONECT 3974 3966 +CONECT 3975 3966 +CONECT 3976 3967 +CONECT 3977 3967 +CONECT 3978 3967 +CONECT 3979 3983 3962 3980 +CONECT 3980 3979 3981 3985 3984 +CONECT 3981 3982 3982 3980 3986 +CONECT 3982 3981 3981 +CONECT 3983 3979 +CONECT 3984 3980 +CONECT 3985 3980 +CONECT 3986 3981 3987 3998 +CONECT 3987 3999 3986 3990 3988 +CONECT 3988 3987 4007 3989 3989 +CONECT 3989 3988 3988 +CONECT 3990 4001 3987 4000 3991 +CONECT 3991 3990 3993 3993 3992 +CONECT 3992 3991 4002 3994 3994 +CONECT 3993 4003 3991 3991 3995 +CONECT 3994 3992 3992 3996 4004 +CONECT 3995 3993 4005 3996 3996 +CONECT 3996 3995 3995 3994 3997 +CONECT 3997 3996 4006 +CONECT 3998 3986 +CONECT 3999 3987 +CONECT 4000 3990 +CONECT 4001 3990 +CONECT 4002 3992 +CONECT 4003 3993 +CONECT 4004 3994 +CONECT 4005 3995 +CONECT 4006 3997 +CONECT 4007 4015 3988 4008 +CONECT 4008 4007 4011 4016 4009 +CONECT 4009 4008 4010 4010 4026 +CONECT 4010 4009 4009 +CONECT 4011 4013 4017 4008 4012 +CONECT 4012 4011 4014 4018 4019 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4051 +CONECT 4056 4052 +CONECT 4057 4052 +CONECT 4058 4066 4053 4059 +CONECT 4059 4058 4060 4062 4067 +CONECT 4060 4072 4059 4061 4061 +CONECT 4061 4060 4060 +CONECT 4062 4068 4069 4059 4063 +CONECT 4063 4062 4064 4064 4065 +CONECT 4064 4063 4063 +CONECT 4065 4063 4071 4070 +CONECT 4066 4058 +CONECT 4067 4059 +CONECT 4068 4062 +CONECT 4069 4062 +CONECT 4070 4065 +CONECT 4071 4065 +CONECT 4072 4073 4076 4060 +CONECT 4073 4077 4074 4078 4072 +CONECT 4074 4075 4075 4073 4079 +CONECT 4075 4074 4074 +CONECT 4076 4072 +CONECT 4077 4073 +CONECT 4078 4073 +CONECT 4079 4074 4080 4087 +CONECT 4080 4081 4079 4088 4083 +CONECT 4081 4082 4082 4091 4080 +CONECT 4082 4081 4081 +CONECT 4083 4080 4090 4084 4089 +CONECT 4084 4085 4085 4083 4086 +CONECT 4085 4084 4084 +CONECT 4086 4084 +CONECT 4087 4079 +CONECT 4088 4080 +CONECT 4089 4083 +CONECT 4090 4083 +CONECT 4091 4092 4081 4099 +CONECT 4092 4095 4100 4093 4091 +CONECT 4093 4110 4092 4094 4094 +CONECT 4094 4093 4093 +CONECT 4095 4097 4096 4101 4092 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4260 4261 4270 4271 4259 +CONECT 4261 4274 4272 4273 4260 +CONECT 4262 4253 +CONECT 4263 4254 +CONECT 4264 4257 +CONECT 4265 4257 +CONECT 4266 4258 +CONECT 4267 4258 +CONECT 4268 4259 +CONECT 4269 4259 +CONECT 4270 4260 +CONECT 4271 4260 +CONECT 4272 4261 +CONECT 4273 4261 +CONECT 4274 4261 +CONECT 4275 4255 4276 4280 +CONECT 4276 4281 4279 4275 4277 +CONECT 4277 4276 4285 4278 4278 +CONECT 4278 4277 4277 +CONECT 4279 4283 4282 4276 4284 +CONECT 4280 4275 +CONECT 4281 4276 +CONECT 4282 4279 +CONECT 4283 4279 +CONECT 4284 4279 +CONECT 4285 4292 4277 4286 +CONECT 4286 4285 4289 4287 4293 +CONECT 4287 4288 4288 4286 4299 +CONECT 4288 4287 4287 +CONECT 4289 4294 4286 4290 4291 +CONECT 4290 4289 4295 +CONECT 4291 4289 4296 4297 4298 +CONECT 4292 4285 +CONECT 4293 4286 +CONECT 4294 4289 +CONECT 4295 4290 +CONECT 4296 4291 +CONECT 4297 4291 +CONECT 4298 4291 +CONECT 4299 4287 4300 4307 +CONECT 4300 4308 4299 4303 4301 +CONECT 4301 4300 4318 4302 4302 +CONECT 4302 4301 4301 +CONECT 4303 4304 4300 4310 4309 +CONECT 4304 4306 4311 4305 4303 +CONECT 4305 4312 4304 4314 4313 +CONECT 4306 4315 4317 4316 4304 +CONECT 4307 4299 +CONECT 4308 4300 +CONECT 4309 4303 +CONECT 4310 4303 +CONECT 4311 4304 +CONECT 4312 4305 +CONECT 4313 4305 +CONECT 4314 4305 +CONECT 4315 4306 +CONECT 4316 4306 +CONECT 4317 4306 +CONECT 4318 4325 4301 4319 +CONECT 4319 4322 4318 4320 4326 +CONECT 4320 4321 4321 4319 4332 +CONECT 4321 4320 4320 +CONECT 4322 4327 4324 4323 4319 +CONECT 4323 4322 4328 +CONECT 4324 4329 4330 4322 4331 +CONECT 4325 4318 +CONECT 4326 4319 +CONECT 4327 4322 +CONECT 4328 4323 +CONECT 4329 4324 +CONECT 4330 4324 +CONECT 4331 4324 +CONECT 4332 4320 4333 4337 +CONECT 4333 4338 4332 4334 4336 +CONECT 4334 4342 4333 4335 4335 +CONECT 4335 4334 4334 +CONECT 4336 4333 4340 4339 4341 +CONECT 4337 4332 +CONECT 4338 4333 +CONECT 4339 4336 +CONECT 4340 4336 +CONECT 4341 4336 +CONECT 4342 4350 4343 4334 +CONECT 4343 4346 4342 4344 4351 +CONECT 4344 4345 4345 4343 4354 +CONECT 4345 4344 4344 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4391 4389 4394 4387 +CONECT 4389 4390 4390 4388 4398 +CONECT 4390 4389 4389 +CONECT 4391 4395 4392 4396 4388 +CONECT 4392 4397 4391 +CONECT 4393 4387 +CONECT 4394 4388 +CONECT 4395 4391 +CONECT 4396 4391 +CONECT 4397 4392 +CONECT 4398 4389 4399 4404 +CONECT 4399 4400 4402 4398 4405 +CONECT 4400 4401 4401 4409 4399 +CONECT 4401 4400 4400 +CONECT 4402 4406 4407 4399 4403 +CONECT 4403 4402 4408 +CONECT 4404 4398 +CONECT 4405 4399 +CONECT 4406 4402 +CONECT 4407 4402 +CONECT 4408 4403 +CONECT 4409 4410 4400 4416 +CONECT 4410 4413 4417 4411 4409 +CONECT 4411 4410 4423 4412 4412 +CONECT 4412 4411 4411 +CONECT 4413 4415 4414 4418 4410 +CONECT 4414 4413 4419 +CONECT 4415 4420 4422 4421 4413 +CONECT 4416 4409 +CONECT 4417 4410 +CONECT 4418 4413 +CONECT 4419 4414 +CONECT 4420 4415 +CONECT 4421 4415 +CONECT 4422 4415 +CONECT 4423 4428 4424 4411 +CONECT 4424 4425 4423 4427 4429 +CONECT 4425 4426 4426 4433 4424 +CONECT 4426 4425 4425 +CONECT 4427 4432 4424 4430 4431 +CONECT 4428 4423 +CONECT 4429 4424 +CONECT 4430 4427 +CONECT 4431 4427 +CONECT 4432 4427 +CONECT 4433 4434 4425 4445 +CONECT 4434 4446 4437 4435 4433 +CONECT 4435 4454 4434 4436 4436 +CONECT 4436 4435 4435 +CONECT 4437 4448 4438 4434 4447 +CONECT 4438 4440 4440 4437 4439 +CONECT 4439 4438 4441 4441 4449 +CONECT 4440 4450 4442 4438 4438 +CONECT 4441 4443 4439 4439 4451 +CONECT 4442 4452 4440 4443 4443 +CONECT 4443 4442 4442 4444 4441 +CONECT 4444 4453 4443 +CONECT 4445 4433 +CONECT 4446 4434 +CONECT 4447 4437 +CONECT 4448 4437 +CONECT 4449 4439 +CONECT 4450 4440 +CONECT 4451 4441 +CONECT 4452 4442 +CONECT 4453 4444 +CONECT 4454 4462 4455 4435 +CONECT 4455 4456 4458 4454 4463 +CONECT 4456 4457 4457 4471 4455 +CONECT 4457 4456 4456 +CONECT 4458 4465 4459 4464 4455 +CONECT 4459 4466 4460 4458 4467 +CONECT 4460 4461 4459 +CONECT 4461 4470 4468 4469 4460 +CONECT 4462 4454 +CONECT 4463 4455 +CONECT 4464 4458 +CONECT 4465 4458 +CONECT 4466 4459 +CONECT 4467 4459 +CONECT 4468 4461 +CONECT 4469 4461 +CONECT 4470 4461 +CONECT 4471 4472 4456 4480 +CONECT 4472 4481 4473 4471 4475 +CONECT 4473 4488 4472 4474 4474 +CONECT 4474 4473 4473 +CONECT 4475 4472 4476 4482 4483 +CONECT 4476 4485 4484 4475 4477 +CONECT 4477 4476 4479 4478 4478 +CONECT 4478 4477 4477 +CONECT 4479 4486 4477 4487 +CONECT 4480 4471 +CONECT 4481 4472 +CONECT 4482 4475 +CONECT 4483 4475 +CONECT 4484 4476 +CONECT 4485 4476 +CONECT 4486 4479 +CONECT 4487 4479 +CONECT 4488 4496 4489 4473 +CONECT 4489 4492 4490 4488 4497 +CONECT 4490 4491 4491 4489 4507 +CONECT 4491 4490 4490 +CONECT 4492 4498 4499 4493 4489 +CONECT 4493 4494 4492 4500 4495 +CONECT 4494 4503 4502 4501 4493 +CONECT 4495 4493 4505 4504 4506 +CONECT 4496 4488 +CONECT 4497 4489 +CONECT 4498 4492 +CONECT 4499 4492 +CONECT 4500 4493 +CONECT 4501 4494 +CONECT 4502 4494 +CONECT 4503 4494 +CONECT 4504 4495 +CONECT 4505 4495 +CONECT 4506 4495 +CONECT 4507 4490 4508 4515 +CONECT 4508 4509 4516 4507 4511 +CONECT 4509 4521 4510 4510 4508 +CONECT 4510 4509 4509 +CONECT 4511 4508 4518 4517 4512 +CONECT 4512 4511 4514 4513 4513 +CONECT 4513 4512 4512 +CONECT 4514 4520 4512 4519 +CONECT 4515 4507 +CONECT 4516 4508 +CONECT 4517 4511 +CONECT 4518 4511 +CONECT 4519 4514 +CONECT 4520 4514 +CONECT 4521 4522 4527 4509 +CONECT 4522 4523 4528 4521 4525 +CONECT 4523 4532 4524 4524 4522 +CONECT 4524 4523 4523 +CONECT 4525 4522 4530 4529 4526 +CONECT 4526 4525 4531 +CONECT 4527 4521 +CONECT 4528 4522 +CONECT 4529 4525 +CONECT 4530 4525 +CONECT 4531 4526 +CONECT 4532 4533 4540 4523 +CONECT 4533 4534 4536 4541 4532 +CONECT 4534 4535 4535 4551 4533 +CONECT 4535 4534 4534 +CONECT 4536 4543 4542 4533 4537 +CONECT 4537 4536 4538 4539 4544 +CONECT 4538 4547 4546 4545 4537 +CONECT 4539 4549 4537 4550 4548 +CONECT 4540 4532 +CONECT 4541 4533 +CONECT 4542 4536 +CONECT 4543 4536 +CONECT 4544 4537 +CONECT 4545 4538 +CONECT 4546 4538 +CONECT 4547 4538 +CONECT 4548 4539 +CONECT 4549 4539 +CONECT 4550 4539 +CONECT 4551 4552 4534 4558 +CONECT 4552 4553 4559 4555 4551 +CONECT 4553 4565 4554 4554 4552 +CONECT 4554 4553 4553 +CONECT 4555 4560 4552 4556 4557 +CONECT 4556 4555 4561 +CONECT 4557 4555 4563 4562 4564 +CONECT 4558 4551 +CONECT 4559 4552 +CONECT 4560 4555 +CONECT 4561 4556 +CONECT 4562 4557 +CONECT 4563 4557 +CONECT 4564 4557 +CONECT 4565 4566 4571 4553 +CONECT 4566 4569 4572 4567 4565 +CONECT 4567 4566 4568 4568 4576 +CONECT 4568 4567 4567 +CONECT 4569 4573 4574 4570 4566 +CONECT 4570 4575 4569 +CONECT 4571 4565 +CONECT 4572 4566 +CONECT 4573 4569 +CONECT 4574 4569 +CONECT 4575 4570 +CONECT 4576 4567 4585 4577 +CONECT 4577 4586 4576 4578 4580 +CONECT 4578 4577 4579 4579 4591 +CONECT 4579 4578 4578 +CONECT 4580 4577 4588 4581 4587 +CONECT 4581 4582 4580 4589 4590 +CONECT 4582 4583 4583 4584 4581 +CONECT 4583 4582 4582 +CONECT 4584 4582 +CONECT 4585 4576 +CONECT 4586 4577 +CONECT 4587 4580 +CONECT 4588 4580 +CONECT 4589 4581 +CONECT 4590 4581 +CONECT 4591 4578 4599 4592 +CONECT 4592 4593 4591 4600 4595 +CONECT 4593 4603 4594 4594 4592 +CONECT 4594 4593 4593 +CONECT 4595 4592 4601 4602 4596 +CONECT 4596 4595 4598 4598 4597 +CONECT 4597 4596 +CONECT 4598 4596 4596 +CONECT 4599 4591 +CONECT 4600 4592 +CONECT 4601 4595 +CONECT 4602 4595 +CONECT 4603 4604 4609 4593 +CONECT 4604 4607 4610 4605 4603 +CONECT 4605 4604 4606 4606 4614 +CONECT 4606 4605 4605 +CONECT 4607 4612 4608 4611 4604 +CONECT 4608 4613 4607 +CONECT 4609 4603 +CONECT 4610 4604 +CONECT 4611 4607 +CONECT 4612 4607 +CONECT 4613 4608 +CONECT 4614 4605 4619 4615 +CONECT 4615 4620 4614 4616 4618 +CONECT 4616 4615 4617 4617 4624 +CONECT 4617 4616 4616 +CONECT 4618 4615 4622 4621 4623 +CONECT 4619 4614 +CONECT 4620 4615 +CONECT 4621 4618 +CONECT 4622 4618 +CONECT 4623 4618 +CONECT 4624 4616 4631 4625 +CONECT 4625 4628 4624 4632 4626 +CONECT 4626 4625 4627 4627 4640 +CONECT 4627 4626 4626 +CONECT 4628 4630 4633 4629 4625 +CONECT 4629 4628 4634 4636 4635 +CONECT 4630 4639 4637 4638 4628 +CONECT 4631 4624 +CONECT 4632 4625 +CONECT 4633 4628 +CONECT 4634 4629 +CONECT 4635 4629 +CONECT 4636 4629 +CONECT 4637 4630 +CONECT 4638 4630 +CONECT 4639 4630 +CONECT 4640 4626 4652 4641 +CONECT 4641 4640 4653 4642 4644 +CONECT 4642 4641 4643 4643 4661 +CONECT 4643 4642 4642 +CONECT 4644 4641 4654 4645 4655 +CONECT 4645 4647 4647 4644 4646 +CONECT 4646 4645 4648 4648 4656 +CONECT 4647 4657 4649 4645 4645 +CONECT 4648 4650 4646 4646 4658 +CONECT 4649 4659 4647 4650 4650 +CONECT 4650 4649 4649 4651 4648 +CONECT 4651 4650 4660 +CONECT 4652 4640 +CONECT 4653 4641 +CONECT 4654 4644 +CONECT 4655 4644 +CONECT 4656 4646 +CONECT 4657 4647 +CONECT 4658 4648 +CONECT 4659 4649 +CONECT 4660 4651 +CONECT 4661 4642 4669 4662 +CONECT 4662 4661 4670 4665 4663 +CONECT 4663 4662 4680 4664 4664 +CONECT 4664 4663 4663 +CONECT 4665 4666 4662 4672 4671 +CONECT 4666 4668 4673 4667 4665 +CONECT 4667 4674 4666 4675 4676 +CONECT 4668 4677 4679 4678 4666 +CONECT 4669 4661 +CONECT 4670 4662 +CONECT 4671 4665 +CONECT 4672 4665 +CONECT 4673 4666 +CONECT 4674 4667 +CONECT 4675 4667 +CONECT 4676 4667 +CONECT 4677 4668 +CONECT 4678 4668 +CONECT 4679 4668 +CONECT 4680 4686 4663 4681 +CONECT 4681 4680 4682 4684 4687 +CONECT 4682 4683 4683 4681 4690 +CONECT 4683 4682 4682 +CONECT 4684 4685 4681 4689 4688 +CONECT 4685 4684 3541 +CONECT 4686 4680 +CONECT 4687 4681 +CONECT 4688 4684 +CONECT 4689 4684 +CONECT 4690 4682 4691 4699 +CONECT 4691 4700 4690 4694 4692 +CONECT 4692 4691 4712 4693 4693 +CONECT 4693 4692 4692 +CONECT 4694 4701 4691 4695 4702 +CONECT 4695 4704 4694 4696 4703 +CONECT 4696 4705 4695 4706 4697 +CONECT 4697 4696 4708 4698 4707 +CONECT 4698 4710 4709 4697 4711 +CONECT 4699 4690 +CONECT 4700 4691 +CONECT 4701 4694 +CONECT 4702 4694 +CONECT 4703 4695 +CONECT 4704 4695 +CONECT 4705 4696 +CONECT 4706 4696 +CONECT 4707 4697 +CONECT 4708 4697 +CONECT 4709 4698 +CONECT 4710 4698 +CONECT 4711 4698 +CONECT 4712 4723 4692 4713 +CONECT 4713 4712 4716 4724 4714 +CONECT 4714 4713 4715 4715 4736 +CONECT 4715 4714 4714 +CONECT 4716 4725 4726 4713 4717 +CONECT 4717 4716 4718 4728 4727 +CONECT 4718 4730 4719 4717 4729 +CONECT 4719 4731 4718 4720 +CONECT 4720 4719 4722 4722 4721 +CONECT 4721 4720 4732 4733 +CONECT 4722 4734 4720 4720 4735 +CONECT 4723 4712 +CONECT 4724 4713 +CONECT 4725 4716 +CONECT 4726 4716 +CONECT 4727 4717 +CONECT 4728 4717 +CONECT 4729 4718 +CONECT 4730 4718 +CONECT 4731 4719 +CONECT 4732 4721 +CONECT 4733 4721 +CONECT 4734 4722 +CONECT 4735 4722 +CONECT 4736 4714 4740 4737 +CONECT 4737 4736 4741 4738 4742 +CONECT 4738 4743 4737 4739 4739 +CONECT 4739 4738 4738 +CONECT 4740 4736 +CONECT 4741 4737 +CONECT 4742 4737 +CONECT 4743 4748 4744 4738 +CONECT 4744 4747 4743 4749 4745 +CONECT 4745 4744 4746 4746 4750 +CONECT 4746 4745 4745 +CONECT 4747 4744 +CONECT 4748 4743 +CONECT 4749 4744 +CONECT 4750 4745 4755 4751 +CONECT 4751 4750 4756 4752 4754 +CONECT 4752 4751 4753 4753 +CONECT 4753 4752 4752 +CONECT 4754 4751 +CONECT 4755 4750 +CONECT 4756 4751 +CONECT 4757 4758 +CONECT 4758 4761 4762 4759 4757 +CONECT 4759 4763 4758 4760 4760 +CONECT 4760 4759 4759 +CONECT 4761 4758 +CONECT 4762 4758 +CONECT 4763 4771 4764 4759 +CONECT 4764 4765 4763 4767 4772 +CONECT 4765 4766 4766 4775 4764 +CONECT 4766 4765 4765 +CONECT 4767 4774 4764 4768 4773 +CONECT 4768 4767 4770 4770 4769 +CONECT 4769 4768 +CONECT 4770 4768 4768 +CONECT 4771 4763 +CONECT 4772 4764 +CONECT 4773 4767 +CONECT 4774 4767 +CONECT 4775 4776 4765 4787 +CONECT 4776 4788 4777 4779 4775 +CONECT 4777 4796 4776 4778 4778 +CONECT 4778 4777 4777 +CONECT 4779 4790 4776 4780 4789 +CONECT 4780 4782 4782 4779 4781 +CONECT 4781 4780 4783 4783 4791 +CONECT 4782 4792 4784 4780 4780 +CONECT 4783 4785 4781 4781 4793 +CONECT 4784 4794 4782 4785 4785 +CONECT 4785 4784 4784 4786 4783 +CONECT 4786 4785 4795 +CONECT 4787 4775 +CONECT 4788 4776 +CONECT 4789 4779 +CONECT 4790 4779 +CONECT 4791 4781 +CONECT 4792 4782 +CONECT 4793 4783 +CONECT 4794 4784 +CONECT 4795 4786 +CONECT 4796 4810 4797 4777 +CONECT 4797 4800 4798 4796 4811 +CONECT 4798 4799 4799 4820 4797 +CONECT 4799 4798 4798 +CONECT 4800 4812 4813 4801 4797 +CONECT 4801 4800 4803 4802 4802 +CONECT 4802 4801 4801 4814 4804 +CONECT 4803 4806 4806 4801 4805 +CONECT 4804 4802 4805 4815 +CONECT 4805 4803 4804 4807 4807 +CONECT 4806 4816 4803 4803 4808 +CONECT 4807 4805 4805 4809 4817 +CONECT 4808 4806 4818 4809 4809 +CONECT 4809 4808 4808 4819 4807 +CONECT 4810 4796 +CONECT 4811 4797 +CONECT 4812 4800 +CONECT 4813 4800 +CONECT 4814 4802 +CONECT 4815 4804 +CONECT 4816 4806 +CONECT 4817 4807 +CONECT 4818 4808 +CONECT 4819 4809 +CONECT 4820 4821 4798 4824 +CONECT 4821 4822 4825 4826 4820 +CONECT 4822 4827 4823 4823 4821 +CONECT 4823 4822 4822 +CONECT 4824 4820 +CONECT 4825 4821 +CONECT 4826 4821 +CONECT 4827 4828 4836 4822 +CONECT 4828 4831 4829 4837 4827 +CONECT 4829 4830 4830 4828 4844 +CONECT 4830 4829 4829 +CONECT 4831 4838 4832 4839 4828 +CONECT 4832 4841 4831 4840 4833 +CONECT 4833 4835 4832 4834 4834 +CONECT 4834 4833 4833 +CONECT 4835 4842 4843 4833 +CONECT 4836 4827 +CONECT 4837 4828 +CONECT 4838 4831 +CONECT 4839 4831 +CONECT 4840 4832 +CONECT 4841 4832 +CONECT 4842 4835 +CONECT 4843 4835 +CONECT 4844 4829 4845 4848 +CONECT 4845 4850 4846 4844 4849 +CONECT 4846 4847 4847 4851 4845 +CONECT 4847 4846 4846 +CONECT 4848 4844 +CONECT 4849 4845 +CONECT 4850 4845 +CONECT 4851 4852 4846 4858 +CONECT 4852 4853 4859 4851 4855 +CONECT 4853 4865 4854 4854 4852 +CONECT 4854 4853 4853 +CONECT 4855 4852 4857 4856 4860 +CONECT 4856 4855 4861 +CONECT 4857 4864 4863 4855 4862 +CONECT 4858 4851 +CONECT 4859 4852 +CONECT 4860 4855 +CONECT 4861 4856 +CONECT 4862 4857 +CONECT 4863 4857 +CONECT 4864 4857 +CONECT 4865 4866 4872 4853 +CONECT 4866 4869 4867 4873 4865 +CONECT 4867 4868 4868 4866 4879 +CONECT 4868 4867 4867 +CONECT 4869 4871 4874 4870 4866 +CONECT 4870 4875 4869 +CONECT 4871 4876 4877 4878 4869 +CONECT 4872 4865 +CONECT 4873 4866 +CONECT 4874 4869 +CONECT 4875 4870 +CONECT 4876 4871 +CONECT 4877 4871 +CONECT 4878 4871 +CONECT 4879 4867 4880 4887 +CONECT 4880 4881 4888 4879 4883 +CONECT 4881 4898 4882 4882 4880 +CONECT 4882 4881 4881 +CONECT 4883 4880 4884 4890 4889 +CONECT 4884 4891 4883 4885 4886 +CONECT 4885 4893 4884 4892 4894 +CONECT 4886 4884 4897 4895 4896 +CONECT 4887 4879 +CONECT 4888 4880 +CONECT 4889 4883 +CONECT 4890 4883 +CONECT 4891 4884 +CONECT 4892 4885 +CONECT 4893 4885 +CONECT 4894 4885 +CONECT 4895 4886 +CONECT 4896 4886 +CONECT 4897 4886 +CONECT 4898 4899 4905 4881 +CONECT 4899 4902 4906 4900 4898 +CONECT 4900 4899 4912 4901 4901 +CONECT 4901 4900 4900 +CONECT 4902 4904 4903 4907 4899 +CONECT 4903 4902 4908 +CONECT 4904 4909 4911 4910 4902 +CONECT 4905 4898 +CONECT 4906 4899 +CONECT 4907 4902 +CONECT 4908 4903 +CONECT 4909 4904 +CONECT 4910 4904 +CONECT 4911 4904 +CONECT 4912 4919 4900 4913 +CONECT 4913 4914 4912 4920 4916 +CONECT 4914 4928 4915 4915 4913 +CONECT 4915 4914 4914 +CONECT 4916 4913 4921 4917 4918 +CONECT 4917 4923 4916 4924 4922 +CONECT 4918 4916 4927 4926 4925 +CONECT 4919 4912 +CONECT 4920 4913 +CONECT 4921 4916 +CONECT 4922 4917 +CONECT 4923 4917 +CONECT 4924 4917 +CONECT 4925 4918 +CONECT 4926 4918 +CONECT 4927 4918 +CONECT 4928 4929 4934 4914 +CONECT 4929 4932 4930 4935 4928 +CONECT 4930 4939 4929 4931 4931 +CONECT 4931 4930 4930 +CONECT 4932 4933 4937 4936 4929 +CONECT 4933 4938 4932 +CONECT 4934 4928 +CONECT 4935 4929 +CONECT 4936 4932 +CONECT 4937 4932 +CONECT 4938 4933 +CONECT 4939 4940 4945 4930 +CONECT 4940 4941 4943 4939 4946 +CONECT 4941 4950 4942 4942 4940 +CONECT 4942 4941 4941 +CONECT 4943 4947 4948 4940 4944 +CONECT 4944 4943 4949 +CONECT 4945 4939 +CONECT 4946 4940 +CONECT 4947 4943 +CONECT 4948 4943 +CONECT 4949 4944 +CONECT 4950 4951 4955 4941 +CONECT 4951 4956 4954 4952 4950 +CONECT 4952 4960 4951 4953 4953 +CONECT 4953 4952 4952 +CONECT 4954 4957 4958 4951 4959 +CONECT 4955 4950 +CONECT 4956 4951 +CONECT 4957 4954 +CONECT 4958 4954 +CONECT 4959 4954 +CONECT 4960 4969 4961 4952 +CONECT 4961 4964 4962 4960 4970 +CONECT 4962 4963 4963 4961 4982 +CONECT 4963 4962 4962 +CONECT 4964 4971 4972 4965 4961 +CONECT 4965 4966 4974 4964 4973 +CONECT 4966 4975 4976 4967 4965 +CONECT 4967 4977 4966 4978 4968 +CONECT 4968 4967 4979 4981 4980 +CONECT 4969 4960 +CONECT 4970 4961 +CONECT 4971 4964 +CONECT 4972 4964 +CONECT 4973 4965 +CONECT 4974 4965 +CONECT 4975 4966 +CONECT 4976 4966 +CONECT 4977 4967 +CONECT 4978 4967 +CONECT 4979 4968 +CONECT 4980 4968 +CONECT 4981 4968 +CONECT 4982 4983 4962 4989 +CONECT 4983 4984 4990 4982 4986 +CONECT 4984 4996 4985 4985 4983 +CONECT 4985 4984 4984 +CONECT 4986 4983 4991 4987 4988 +CONECT 4987 4986 4992 +CONECT 4988 4986 4994 4995 4993 +CONECT 4989 4982 +CONECT 4990 4983 +CONECT 4991 4986 +CONECT 4992 4987 +CONECT 4993 4988 +CONECT 4994 4988 +CONECT 4995 4988 +CONECT 4996 4997 5003 4984 +CONECT 4997 5000 5004 4998 4996 +CONECT 4998 5010 4997 4999 4999 +CONECT 4999 4998 4998 +CONECT 5000 5002 5001 5005 4997 +CONECT 5001 5006 5000 +CONECT 5002 5007 5009 5008 5000 +CONECT 5003 4996 +CONECT 5004 4997 +CONECT 5005 5000 +CONECT 5006 5001 +CONECT 5007 5002 +CONECT 5008 5002 +CONECT 5009 5002 +CONECT 5010 5011 5016 4998 +CONECT 5011 5012 5014 5010 5017 +CONECT 5012 5013 5013 5024 5011 +CONECT 5013 5012 5012 +CONECT 5014 5018 5015 5011 5019 +CONECT 5015 5020 5021 5014 5016 +CONECT 5016 5015 5022 5010 5023 +CONECT 5017 5011 +CONECT 5018 5014 +CONECT 5019 5014 +CONECT 5020 5015 +CONECT 5021 5015 +CONECT 5022 5016 +CONECT 5023 5016 +CONECT 5024 5025 5012 5030 +CONECT 5025 5026 5031 5028 5024 +CONECT 5026 5038 5027 5027 5025 +CONECT 5027 5026 5026 +CONECT 5028 5032 5025 5033 5029 +CONECT 5029 5028 5034 5030 5035 +CONECT 5030 5024 5029 5036 5037 +CONECT 5031 5025 +CONECT 5032 5028 +CONECT 5033 5028 +CONECT 5034 5029 +CONECT 5035 5029 +CONECT 5036 5030 +CONECT 5037 5030 +CONECT 5038 5039 5044 5026 +CONECT 5039 5042 5040 5045 5038 +CONECT 5040 5041 5041 5049 5039 +CONECT 5041 5040 5040 +CONECT 5042 5047 5043 5046 5039 +CONECT 5043 5048 5042 +CONECT 5044 5038 +CONECT 5045 5039 +CONECT 5046 5042 +CONECT 5047 5042 +CONECT 5048 5043 +CONECT 5049 5050 5040 5056 +CONECT 5050 5051 5049 5057 5053 +CONECT 5051 5065 5052 5052 5050 +CONECT 5052 5051 5051 +CONECT 5053 5050 5058 5054 5055 +CONECT 5054 5060 5053 5061 5059 +CONECT 5055 5053 5064 5063 5062 +CONECT 5056 5049 +CONECT 5057 5050 +CONECT 5058 5053 +CONECT 5059 5054 +CONECT 5060 5054 +CONECT 5061 5054 +CONECT 5062 5055 +CONECT 5063 5055 +CONECT 5064 5055 +CONECT 5065 5066 5077 5051 +CONECT 5066 5069 5078 5067 5065 +CONECT 5067 5086 5066 5068 5068 +CONECT 5068 5067 5067 +CONECT 5069 5080 5070 5079 5066 +CONECT 5070 5071 5071 5069 5072 +CONECT 5071 5081 5073 5070 5070 +CONECT 5072 5070 5074 5074 5082 +CONECT 5073 5083 5071 5075 5075 +CONECT 5074 5075 5072 5072 5084 +CONECT 5075 5073 5073 5076 5074 +CONECT 5076 5085 5075 +CONECT 5077 5065 +CONECT 5078 5066 +CONECT 5079 5069 +CONECT 5080 5069 +CONECT 5081 5071 +CONECT 5082 5072 +CONECT 5083 5073 +CONECT 5084 5074 +CONECT 5085 5076 +CONECT 5086 5092 5087 5067 +CONECT 5087 5088 5090 5086 5093 +CONECT 5088 5089 5089 5100 5087 +CONECT 5089 5088 5088 +CONECT 5090 5094 5091 5087 5095 +CONECT 5091 5096 5097 5090 5092 +CONECT 5092 5091 5098 5086 5099 +CONECT 5093 5087 +CONECT 5094 5090 +CONECT 5095 5090 +CONECT 5096 5091 +CONECT 5097 5091 +CONECT 5098 5092 +CONECT 5099 5092 +CONECT 5100 5101 5088 5108 +CONECT 5101 5109 5102 5100 5104 +CONECT 5102 5119 5101 5103 5103 +CONECT 5103 5102 5102 +CONECT 5104 5101 5111 5110 5105 +CONECT 5105 5107 5104 5112 5106 +CONECT 5106 5105 5115 5113 5114 +CONECT 5107 5117 5118 5116 5105 +CONECT 5108 5100 +CONECT 5109 5101 +CONECT 5110 5104 +CONECT 5111 5104 +CONECT 5112 5105 +CONECT 5113 5106 +CONECT 5114 5106 +CONECT 5115 5106 +CONECT 5116 5107 +CONECT 5117 5107 +CONECT 5118 5107 +CONECT 5119 5120 5124 5102 +CONECT 5120 5121 5123 5125 5119 +CONECT 5121 5122 5122 5129 5120 +CONECT 5122 5121 5121 +CONECT 5123 5128 5126 5127 5120 +CONECT 5124 5119 +CONECT 5125 5120 +CONECT 5126 5123 +CONECT 5127 5123 +CONECT 5128 5123 +CONECT 5129 5130 5121 5135 +CONECT 5130 5131 5133 5136 5129 +CONECT 5131 5132 5132 5130 +CONECT 5132 5131 5131 +CONECT 5133 5137 5130 5134 5138 +CONECT 5134 5139 5133 5140 5135 +CONECT 5135 5134 5129 5141 5142 +CONECT 5136 5130 +CONECT 5137 5133 +CONECT 5138 5133 +CONECT 5139 5134 +CONECT 5140 5134 +CONECT 5141 5135 +CONECT 5142 5135 +CONECT 5143 5144 +CONECT 5144 5143 5149 5147 5145 +CONECT 5145 5144 5146 5146 5153 +CONECT 5146 5145 5145 +CONECT 5147 5150 5144 5151 5148 +CONECT 5148 5147 5152 +CONECT 5149 5144 +CONECT 5150 5147 +CONECT 5151 5147 +CONECT 5152 5148 +CONECT 5153 5145 5161 5154 +CONECT 5154 5153 5155 5162 5157 +CONECT 5155 5156 5156 5170 5154 +CONECT 5156 5155 5155 +CONECT 5157 5154 5163 5164 5158 +CONECT 5158 5157 5165 5166 5159 +CONECT 5159 5158 5160 +CONECT 5160 5159 5169 5168 5167 +CONECT 5161 5153 +CONECT 5162 5154 +CONECT 5163 5157 +CONECT 5164 5157 +CONECT 5165 5158 +CONECT 5166 5158 +CONECT 5167 5160 +CONECT 5168 5160 +CONECT 5169 5160 +CONECT 5170 5171 5155 5177 +CONECT 5171 5174 5178 5170 5172 +CONECT 5172 5171 5186 5173 5173 +CONECT 5173 5172 5172 +CONECT 5174 5179 5176 5171 5175 +CONECT 5175 5174 5180 5181 5182 +CONECT 5176 5185 5183 5174 5184 +CONECT 5177 5170 +CONECT 5178 5171 +CONECT 5179 5174 +CONECT 5180 5175 +CONECT 5181 5175 +CONECT 5182 5175 +CONECT 5183 5176 +CONECT 5184 5176 +CONECT 5185 5176 +CONECT 5186 5193 5172 5187 +CONECT 5187 5186 5188 5190 5194 +CONECT 5188 5189 5189 5187 5200 +CONECT 5189 5188 5188 +CONECT 5190 5195 5187 5191 5192 +CONECT 5191 5190 5196 +CONECT 5192 5190 5198 5197 5199 +CONECT 5193 5186 +CONECT 5194 5187 +CONECT 5195 5190 +CONECT 5196 5191 +CONECT 5197 5192 +CONECT 5198 5192 +CONECT 5199 5192 +CONECT 5200 5188 5201 5208 +CONECT 5201 5209 5200 5204 5202 +CONECT 5202 5201 5219 5203 5203 +CONECT 5203 5202 5202 +CONECT 5204 5205 5201 5211 5210 +CONECT 5205 5207 5212 5206 5204 +CONECT 5206 5213 5205 5215 5214 +CONECT 5207 5216 5218 5217 5205 +CONECT 5208 5200 +CONECT 5209 5201 +CONECT 5210 5204 +CONECT 5211 5204 +CONECT 5212 5205 +CONECT 5213 5206 +CONECT 5214 5206 +CONECT 5215 5206 +CONECT 5216 5207 +CONECT 5217 5207 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5304 5302 +CONECT 5302 5301 5303 5303 5321 +CONECT 5303 5302 5302 +CONECT 5304 5315 5301 5305 5314 +CONECT 5305 5306 5306 5304 5307 +CONECT 5306 5316 5308 5305 5305 +CONECT 5307 5305 5309 5309 5317 +CONECT 5308 5318 5306 5310 5310 +CONECT 5309 5310 5307 5307 5319 +CONECT 5310 5308 5308 5311 5309 +CONECT 5311 5310 5320 +CONECT 5312 5300 +CONECT 5313 5301 +CONECT 5314 5304 +CONECT 5315 5304 +CONECT 5316 5306 +CONECT 5317 5307 +CONECT 5318 5308 +CONECT 5319 5309 +CONECT 5320 5311 +CONECT 5321 5302 5332 5322 +CONECT 5322 5321 5325 5333 5323 +CONECT 5323 5322 5324 5324 5341 +CONECT 5324 5323 5323 +CONECT 5325 5334 5335 5322 5326 +CONECT 5326 5325 5327 5327 5328 +CONECT 5327 5336 5326 5326 5329 +CONECT 5328 5326 5337 5330 5330 +CONECT 5329 5327 5338 5331 5331 +CONECT 5330 5328 5328 5331 5339 +CONECT 5331 5329 5329 5330 5340 +CONECT 5332 5321 +CONECT 5333 5322 +CONECT 5334 5325 +CONECT 5335 5325 +CONECT 5336 5327 +CONECT 5337 5328 +CONECT 5338 5329 +CONECT 5339 5330 +CONECT 5340 5331 +CONECT 5341 5323 5342 5347 +CONECT 5342 5348 5341 5343 5345 +CONECT 5343 5344 5344 5342 5355 +CONECT 5344 5343 5343 +CONECT 5345 5342 5350 5346 5349 +CONECT 5346 5347 5345 5351 5352 +CONECT 5347 5341 5353 5354 5346 +CONECT 5348 5342 +CONECT 5349 5345 +CONECT 5350 5345 +CONECT 5351 5346 +CONECT 5352 5346 +CONECT 5353 5347 +CONECT 5354 5347 +CONECT 5355 5343 5364 5356 +CONECT 5356 5365 5355 5359 5357 +CONECT 5357 5356 5370 5358 5358 +CONECT 5358 5357 5357 +CONECT 5359 5360 5356 5367 5366 +CONECT 5360 5361 5368 5369 5359 +CONECT 5361 5362 5362 5363 5360 +CONECT 5362 5361 5361 +CONECT 5363 5361 +CONECT 5364 5355 +CONECT 5365 5356 +CONECT 5366 5359 +CONECT 5367 5359 +CONECT 5368 5360 +CONECT 5369 5360 +CONECT 5370 5371 5357 5376 +CONECT 5371 5372 5377 5370 5374 +CONECT 5372 5384 5373 5373 5371 +CONECT 5373 5372 5372 +CONECT 5374 5371 5378 5379 5375 +CONECT 5375 5374 5380 5376 5381 +CONECT 5376 5370 5375 5382 5383 +CONECT 5377 5371 +CONECT 5378 5374 +CONECT 5379 5374 +CONECT 5380 5375 +CONECT 5381 5375 +CONECT 5382 5376 +CONECT 5383 5376 +CONECT 5384 5385 5391 5372 +CONECT 5385 5388 5392 5386 5384 +CONECT 5386 5385 5400 5387 5387 +CONECT 5387 5386 5386 +CONECT 5388 5389 5390 5393 5385 +CONECT 5389 5394 5396 5395 5388 +CONECT 5390 5397 5398 5388 5399 +CONECT 5391 5384 +CONECT 5392 5385 +CONECT 5393 5388 +CONECT 5394 5389 +CONECT 5395 5389 +CONECT 5396 5389 +CONECT 5397 5390 +CONECT 5398 5390 +CONECT 5399 5390 +CONECT 5400 5407 5401 5386 +CONECT 5401 5402 5400 5408 5404 +CONECT 5402 5414 5403 5403 5401 +CONECT 5403 5402 5402 +CONECT 5404 5401 5409 5405 5406 +CONECT 5405 5410 5404 +CONECT 5406 5404 5412 5413 5411 +CONECT 5407 5400 +CONECT 5408 5401 +CONECT 5409 5404 +CONECT 5410 5405 +CONECT 5411 5406 +CONECT 5412 5406 +CONECT 5413 5406 +CONECT 5414 5415 5421 5402 +CONECT 5415 5418 5422 5416 5414 +CONECT 5416 5430 5415 5417 5417 +CONECT 5417 5416 5416 +CONECT 5418 5419 5420 5423 5415 +CONECT 5419 5424 5426 5425 5418 +CONECT 5420 5427 5428 5418 5429 +CONECT 5421 5414 +CONECT 5422 5415 +CONECT 5423 5418 +CONECT 5424 5419 +CONECT 5425 5419 +CONECT 5426 5419 +CONECT 5427 5420 +CONECT 5428 5420 +CONECT 5429 5420 +CONECT 5430 5437 5431 5416 +CONECT 5431 5432 5430 5438 5434 +CONECT 5432 5433 5433 5444 5431 +CONECT 5433 5432 5432 +CONECT 5434 5431 5435 5439 5436 +CONECT 5435 5434 5440 +CONECT 5436 5434 5443 5442 5441 +CONECT 5437 5430 +CONECT 5438 5431 +CONECT 5439 5434 +CONECT 5440 5435 +CONECT 5441 5436 +CONECT 5442 5436 +CONECT 5443 5436 +CONECT 5444 5445 5432 5458 +CONECT 5445 5448 5459 5446 5444 +CONECT 5446 5468 5445 5447 5447 +CONECT 5447 5446 5446 +CONECT 5448 5461 5449 5445 5460 +CONECT 5449 5451 5448 5450 5450 +CONECT 5450 5452 5449 5449 5462 +CONECT 5451 5454 5454 5453 5449 +CONECT 5452 5453 5463 5450 +CONECT 5453 5455 5455 5451 5452 +CONECT 5454 5456 5464 5451 5451 +CONECT 5455 5457 5465 5453 5453 +CONECT 5456 5466 5457 5457 5454 +CONECT 5457 5467 5456 5456 5455 +CONECT 5458 5444 +CONECT 5459 5445 +CONECT 5460 5448 +CONECT 5461 5448 +CONECT 5462 5450 +CONECT 5463 5452 +CONECT 5464 5454 +CONECT 5465 5455 +CONECT 5466 5456 +CONECT 5467 5457 +CONECT 5468 5476 5469 5446 +CONECT 5469 5472 5477 5468 5470 +CONECT 5470 5469 5471 5471 5482 +CONECT 5471 5470 5470 +CONECT 5472 5473 5478 5479 5469 +CONECT 5473 5475 5474 5474 5472 +CONECT 5474 5473 5473 +CONECT 5475 5480 5481 5473 +CONECT 5476 5468 +CONECT 5477 5469 +CONECT 5478 5472 +CONECT 5479 5472 +CONECT 5480 5475 +CONECT 5481 5475 +CONECT 5482 5470 5488 5483 +CONECT 5483 5482 5486 5489 5484 +CONECT 5484 5483 5493 5485 5485 +CONECT 5485 5484 5484 +CONECT 5486 5487 5490 5483 5491 +CONECT 5487 5492 5486 +CONECT 5488 5482 +CONECT 5489 5483 +CONECT 5490 5486 +CONECT 5491 5486 +CONECT 5492 5487 +CONECT 5493 5497 5484 5494 +CONECT 5494 5493 5495 5498 5499 +CONECT 5495 5500 5494 5496 5496 +CONECT 5496 5495 5495 +CONECT 5497 5493 +CONECT 5498 5494 +CONECT 5499 5494 +CONECT 5500 5506 5501 5495 +CONECT 5501 5504 5502 5500 5507 +CONECT 5502 5511 5503 5503 5501 +CONECT 5503 5502 5502 +CONECT 5504 5508 5509 5501 5505 +CONECT 5505 5504 5510 +CONECT 5506 5500 +CONECT 5507 5501 +CONECT 5508 5504 +CONECT 5509 5504 +CONECT 5510 5505 +CONECT 5511 5512 5519 5502 +CONECT 5512 5515 5520 5511 5513 +CONECT 5513 5512 5530 5514 5514 +CONECT 5514 5513 5513 +CONECT 5515 5516 5522 5521 5512 +CONECT 5516 5517 5518 5523 5515 +CONECT 5517 5524 5526 5525 5516 +CONECT 5518 5527 5528 5516 5529 +CONECT 5519 5511 +CONECT 5520 5512 +CONECT 5521 5515 +CONECT 5522 5515 +CONECT 5523 5516 +CONECT 5524 5517 +CONECT 5525 5517 +CONECT 5526 5517 +CONECT 5527 5518 +CONECT 5528 5518 +CONECT 5529 5518 +CONECT 5530 5536 5513 5531 +CONECT 5531 5530 5532 5537 5534 +CONECT 5532 5541 5533 5533 5531 +CONECT 5533 5532 5532 +CONECT 5534 5531 5539 5538 5535 +CONECT 5535 5534 5540 +CONECT 5536 5530 +CONECT 5537 5531 +CONECT 5538 5534 +CONECT 5539 5534 +CONECT 5540 5535 +CONECT 5541 5542 5547 5532 +CONECT 5542 5543 5541 5545 5548 +CONECT 5543 5552 5544 5544 5542 +CONECT 5544 5543 5543 +CONECT 5545 5546 5542 5549 5550 +CONECT 5546 5551 5545 +CONECT 5547 5541 +CONECT 5548 5542 +CONECT 5549 5545 +CONECT 5550 5545 +CONECT 5551 5546 +CONECT 5552 5553 5556 5543 +CONECT 5553 5558 5557 5554 5552 +CONECT 5554 5555 5555 5553 5559 +CONECT 5555 5554 5554 +CONECT 5556 5552 +CONECT 5557 5553 +CONECT 5558 5553 +CONECT 5559 5554 5560 5566 +CONECT 5560 5567 5559 5561 5563 +CONECT 5561 5560 5575 5562 5562 +CONECT 5562 5561 5561 +CONECT 5563 5560 5565 5564 5568 +CONECT 5564 5571 5563 5570 5569 +CONECT 5565 5573 5574 5572 5563 +CONECT 5566 5559 +CONECT 5567 5560 +CONECT 5568 5563 +CONECT 5569 5564 +CONECT 5570 5564 +CONECT 5571 5564 +CONECT 5572 5565 +CONECT 5573 5565 +CONECT 5574 5565 +CONECT 5575 5585 5576 5561 +CONECT 5576 5579 5575 5577 5586 +CONECT 5577 5578 5578 5576 5593 +CONECT 5578 5577 5577 +CONECT 5579 5587 5580 5588 5576 +CONECT 5580 5581 5579 5582 5582 +CONECT 5581 5589 5583 5580 +CONECT 5582 5580 5580 5584 5590 +CONECT 5583 5591 5581 5584 +CONECT 5584 5583 5582 5592 +CONECT 5585 5575 +CONECT 5586 5576 +CONECT 5587 5579 +CONECT 5588 5579 +CONECT 5589 5581 +CONECT 5590 5582 +CONECT 5591 5583 +CONECT 5592 5584 +CONECT 5593 5577 5594 5600 +CONECT 5594 5601 5593 5595 5597 +CONECT 5595 5607 5594 5596 5596 +CONECT 5596 5595 5595 +CONECT 5597 5594 5598 5599 5602 +CONECT 5598 5603 5597 +CONECT 5599 5606 5597 5605 5604 +CONECT 5600 5593 +CONECT 5601 5594 +CONECT 5602 5597 +CONECT 5603 5598 +CONECT 5604 5599 +CONECT 5605 5599 +CONECT 5606 5599 +CONECT 5607 5618 5608 5595 +CONECT 5608 5611 5607 5619 5609 +CONECT 5609 5608 5610 5610 5627 +CONECT 5610 5609 5609 +CONECT 5611 5612 5620 5621 5608 +CONECT 5612 5614 5614 5613 5611 +CONECT 5613 5615 5615 5612 5622 +CONECT 5614 5616 5623 5612 5612 +CONECT 5615 5617 5624 5613 5613 +CONECT 5616 5625 5617 5617 5614 +CONECT 5617 5626 5616 5616 5615 +CONECT 5618 5607 +CONECT 5619 5608 +CONECT 5620 5611 +CONECT 5621 5611 +CONECT 5622 5613 +CONECT 5623 5614 +CONECT 5624 5615 +CONECT 5625 5616 +CONECT 5626 5617 +CONECT 5627 5609 5633 5628 +CONECT 5628 5627 5629 5631 5634 +CONECT 5629 5630 5630 5641 5628 +CONECT 5630 5629 5629 +CONECT 5631 5628 5635 5632 5636 +CONECT 5632 5633 5631 5637 5638 +CONECT 5633 5639 5627 5640 5632 +CONECT 5634 5628 +CONECT 5635 5631 +CONECT 5636 5631 +CONECT 5637 5632 +CONECT 5638 5632 +CONECT 5639 5633 +CONECT 5640 5633 +CONECT 5641 5642 5629 5646 +CONECT 5642 5647 5643 5645 5641 +CONECT 5643 5651 5642 5644 5644 +CONECT 5644 5643 5643 +CONECT 5645 5642 5648 5649 5650 +CONECT 5646 5641 +CONECT 5647 5642 +CONECT 5648 5645 +CONECT 5649 5645 +CONECT 5650 5645 +CONECT 5651 5658 5652 5643 +CONECT 5652 5655 5653 5651 5659 +CONECT 5653 5654 5654 5652 5667 +CONECT 5654 5653 5653 +CONECT 5655 5660 5656 5657 5652 +CONECT 5656 5661 5662 5655 5663 +CONECT 5657 5664 5655 5666 5665 +CONECT 5658 5651 +CONECT 5659 5652 +CONECT 5660 5655 +CONECT 5661 5656 +CONECT 5662 5656 +CONECT 5663 5656 +CONECT 5664 5657 +CONECT 5665 5657 +CONECT 5666 5657 +CONECT 5667 5653 5668 5675 +CONECT 5668 5669 5676 5667 5671 +CONECT 5669 5686 5670 5670 5668 +CONECT 5670 5669 5669 +CONECT 5671 5668 5678 5672 5677 +CONECT 5672 5679 5671 5673 5674 +CONECT 5673 5681 5672 5680 5682 +CONECT 5674 5672 5685 5683 5684 +CONECT 5675 5667 +CONECT 5676 5668 +CONECT 5677 5671 +CONECT 5678 5671 +CONECT 5679 5672 +CONECT 5680 5673 +CONECT 5681 5673 +CONECT 5682 5673 +CONECT 5683 5674 +CONECT 5684 5674 +CONECT 5685 5674 +CONECT 5686 5687 5695 5669 +CONECT 5687 5690 5688 5696 5686 +CONECT 5688 5689 5689 5703 5687 +CONECT 5689 5688 5688 +CONECT 5690 5698 5697 5691 5687 +CONECT 5691 5692 5699 5690 5700 +CONECT 5692 5693 5693 5694 5691 +CONECT 5693 5692 5692 +CONECT 5694 5702 5692 5701 +CONECT 5695 5686 +CONECT 5696 5687 +CONECT 5697 5690 +CONECT 5698 5690 +CONECT 5699 5691 +CONECT 5700 5691 +CONECT 5701 5694 +CONECT 5702 5694 +CONECT 5703 5704 5688 5709 +CONECT 5704 5707 5703 5710 5705 +CONECT 5705 5704 5706 5706 5714 +CONECT 5706 5705 5705 +CONECT 5707 5708 5711 5712 5704 +CONECT 5708 5713 5707 +CONECT 5709 5703 +CONECT 5710 5704 +CONECT 5711 5707 +CONECT 5712 5707 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5754 5754 +CONECT 5753 5751 5763 5755 5755 +CONECT 5754 5752 5752 5755 5764 +CONECT 5755 5753 5753 5754 5756 +CONECT 5756 5755 5765 +CONECT 5757 5745 +CONECT 5758 5746 +CONECT 5759 5749 +CONECT 5760 5749 +CONECT 5761 5751 +CONECT 5762 5752 +CONECT 5763 5753 +CONECT 5764 5754 +CONECT 5765 5756 +CONECT 5766 5767 5773 5747 +CONECT 5767 5770 5774 5768 5766 +CONECT 5768 5767 5780 5769 5769 +CONECT 5769 5768 5768 +CONECT 5770 5772 5771 5775 5767 +CONECT 5771 5770 5776 +CONECT 5772 5777 5779 5778 5770 +CONECT 5773 5766 +CONECT 5774 5767 +CONECT 5775 5770 +CONECT 5776 5771 +CONECT 5777 5772 +CONECT 5778 5772 +CONECT 5779 5772 +CONECT 5780 5788 5768 5781 +CONECT 5781 5782 5780 5789 5784 +CONECT 5782 5783 5783 5799 5781 +CONECT 5783 5782 5782 +CONECT 5784 5781 5790 5785 5791 +CONECT 5785 5784 5786 5792 5787 +CONECT 5786 5794 5793 5795 5785 +CONECT 5787 5785 5797 5798 5796 +CONECT 5788 5780 +CONECT 5789 5781 +CONECT 5790 5784 +CONECT 5791 5784 +CONECT 5792 5785 +CONECT 5793 5786 +CONECT 5794 5786 +CONECT 5795 5786 +CONECT 5796 5787 +CONECT 5797 5787 +CONECT 5798 5787 +CONECT 5799 5800 5782 5805 +CONECT 5800 5803 5806 5801 5799 +CONECT 5801 5800 5810 5802 5802 +CONECT 5802 5801 5801 +CONECT 5803 5807 5808 5804 5800 +CONECT 5804 5803 5809 +CONECT 5805 5799 +CONECT 5806 5800 +CONECT 5807 5803 +CONECT 5808 5803 +CONECT 5809 5804 +CONECT 5810 5816 5811 5801 +CONECT 5811 5812 5810 5817 5814 +CONECT 5812 5813 5813 5821 5811 +CONECT 5813 5812 5812 +CONECT 5814 5811 5819 5815 5818 +CONECT 5815 5814 5820 +CONECT 5816 5810 +CONECT 5817 5811 +CONECT 5818 5814 +CONECT 5819 5814 +CONECT 5820 5815 +CONECT 5821 5822 5812 5827 +CONECT 5822 5828 5825 5823 5821 +CONECT 5823 5832 5822 5824 5824 +CONECT 5824 5823 5823 +CONECT 5825 5829 5830 5822 5826 +CONECT 5826 5825 5831 +CONECT 5827 5821 +CONECT 5828 5822 +CONECT 5829 5825 +CONECT 5830 5825 +CONECT 5831 5826 +CONECT 5832 5839 5833 5823 +CONECT 5833 5834 5832 5836 5840 +CONECT 5834 5835 5835 5848 5833 +CONECT 5835 5834 5834 +CONECT 5836 5837 5833 5838 5841 +CONECT 5837 5844 5843 5842 5836 +CONECT 5838 5846 5836 5845 5847 +CONECT 5839 5832 +CONECT 5840 5833 +CONECT 5841 5836 +CONECT 5842 5837 +CONECT 5843 5837 +CONECT 5844 5837 +CONECT 5845 5838 +CONECT 5846 5838 +CONECT 5847 5838 +CONECT 5848 5849 5834 5855 +CONECT 5849 5856 5852 5850 5848 +CONECT 5850 5862 5849 5851 5851 +CONECT 5851 5850 5850 +CONECT 5852 5854 5849 5853 5857 +CONECT 5853 5852 5858 +CONECT 5854 5861 5860 5859 5852 +CONECT 5855 5848 +CONECT 5856 5849 +CONECT 5857 5852 +CONECT 5858 5853 +CONECT 5859 5854 +CONECT 5860 5854 +CONECT 5861 5854 +CONECT 5862 5869 5863 5850 +CONECT 5863 5864 5866 5862 5870 +CONECT 5864 5865 5865 5878 5863 +CONECT 5865 5864 5864 +CONECT 5866 5868 5871 5863 5867 +CONECT 5867 5866 5872 5874 5873 +CONECT 5868 5877 5875 5876 5866 +CONECT 5869 5862 +CONECT 5870 5863 +CONECT 5871 5866 +CONECT 5872 5867 +CONECT 5873 5867 +CONECT 5874 5867 +CONECT 5875 5868 +CONECT 5876 5868 +CONECT 5877 5868 +CONECT 5878 5879 5864 5884 +CONECT 5879 5880 5885 5882 5878 +CONECT 5880 5892 5881 5881 5879 +CONECT 5881 5880 5880 +CONECT 5882 5886 5879 5887 5883 +CONECT 5883 5882 5888 5889 5884 +CONECT 5884 5878 5883 5890 5891 +CONECT 5885 5879 +CONECT 5886 5882 +CONECT 5887 5882 +CONECT 5888 5883 +CONECT 5889 5883 +CONECT 5890 5884 +CONECT 5891 5884 +CONECT 5892 5893 5898 5880 +CONECT 5893 5896 5894 5899 5892 +CONECT 5894 5895 5895 5893 5903 +CONECT 5895 5894 5894 +CONECT 5896 5901 5900 5897 5893 +CONECT 5897 5902 5896 +CONECT 5898 5892 +CONECT 5899 5893 +CONECT 5900 5896 +CONECT 5901 5896 +CONECT 5902 5897 +CONECT 5903 5894 5904 5909 +CONECT 5904 5910 5903 5905 5907 +CONECT 5905 5904 5906 5906 5914 +CONECT 5906 5905 5905 +CONECT 5907 5904 5911 5908 5912 +CONECT 5908 5907 5913 +CONECT 5909 5903 +CONECT 5910 5904 +CONECT 5911 5907 +CONECT 5912 5907 +CONECT 5913 5908 +CONECT 5914 5905 5921 5915 +CONECT 5915 5914 5916 5922 5918 +CONECT 5916 5928 5915 5917 5917 +CONECT 5917 5916 5916 +CONECT 5918 5915 5919 5920 5923 +CONECT 5919 5918 5924 +CONECT 5920 5927 5918 5926 5925 +CONECT 5921 5914 +CONECT 5922 5915 +CONECT 5923 5918 +CONECT 5924 5919 +CONECT 5925 5920 +CONECT 5926 5920 +CONECT 5927 5920 +CONECT 5928 5929 5942 5916 +CONECT 5929 5930 5943 5928 5932 +CONECT 5930 5952 5931 5931 5929 +CONECT 5931 5930 5930 +CONECT 5932 5929 5933 5945 5944 +CONECT 5933 5935 5932 5934 5934 +CONECT 5934 5936 5933 5933 5946 +CONECT 5935 5938 5938 5937 5933 +CONECT 5936 5937 5947 5934 +CONECT 5937 5939 5939 5935 5936 +CONECT 5938 5940 5948 5935 5935 +CONECT 5939 5941 5949 5937 5937 +CONECT 5940 5950 5941 5941 5938 +CONECT 5941 5951 5940 5940 5939 +CONECT 5942 5928 +CONECT 5943 5929 +CONECT 5944 5932 +CONECT 5945 5932 +CONECT 5946 5934 +CONECT 5947 5936 +CONECT 5948 5938 +CONECT 5949 5939 +CONECT 5950 5940 +CONECT 5951 5941 +CONECT 5952 5958 5953 5930 +CONECT 5953 5956 5952 5954 5959 +CONECT 5954 5953 5966 5955 5955 +CONECT 5955 5954 5954 +CONECT 5956 5957 5960 5961 5953 +CONECT 5957 5963 5962 5958 5956 +CONECT 5958 5957 5964 5965 5952 +CONECT 5959 5953 +CONECT 5960 5956 +CONECT 5961 5956 +CONECT 5962 5957 +CONECT 5963 5957 +CONECT 5964 5958 +CONECT 5965 5958 +CONECT 5966 5972 5954 5967 +CONECT 5967 5973 5966 5970 5968 +CONECT 5968 5967 5969 5969 5977 +CONECT 5969 5968 5968 +CONECT 5970 5975 5967 5974 5971 +CONECT 5971 5970 5976 +CONECT 5972 5966 +CONECT 5973 5967 +CONECT 5974 5970 +CONECT 5975 5970 +CONECT 5976 5971 +CONECT 5977 5968 5986 5978 +CONECT 5978 5977 5987 5979 5981 +CONECT 5979 5980 5980 5978 5992 +CONECT 5980 5979 5979 +CONECT 5981 5978 5982 5988 5989 +CONECT 5982 5991 5983 5981 5990 +CONECT 5983 5985 5985 5982 5984 +CONECT 5984 5983 +CONECT 5985 5983 5983 +CONECT 5986 5977 +CONECT 5987 5978 +CONECT 5988 5981 +CONECT 5989 5981 +CONECT 5990 5982 +CONECT 5991 5982 +CONECT 5992 5979 5993 5999 +CONECT 5993 6000 5992 5996 5994 +CONECT 5994 5993 6006 5995 5995 +CONECT 5995 5994 5994 +CONECT 5996 5997 5993 5998 6001 +CONECT 5997 6002 5996 +CONECT 5998 6005 5996 6003 6004 +CONECT 5999 5992 +CONECT 6000 5993 +CONECT 6001 5996 +CONECT 6002 5997 +CONECT 6003 5998 +CONECT 6004 5998 +CONECT 6005 5998 +CONECT 6006 6013 5994 6007 +CONECT 6007 6006 6010 6008 6014 +CONECT 6008 6009 6009 6007 6022 +CONECT 6009 6008 6008 +CONECT 6010 6015 6012 6007 6011 +CONECT 6011 6010 6016 6017 6018 +CONECT 6012 6021 6019 6010 6020 +CONECT 6013 6006 +CONECT 6014 6007 +CONECT 6015 6010 +CONECT 6016 6011 +CONECT 6017 6011 +CONECT 6018 6011 +CONECT 6019 6012 +CONECT 6020 6012 +CONECT 6021 6012 +CONECT 6022 6008 6023 6029 +CONECT 6023 6030 6022 6026 6024 +CONECT 6024 6023 6036 6025 6025 +CONECT 6025 6024 6024 +CONECT 6026 6027 6023 6028 6031 +CONECT 6027 6032 6026 +CONECT 6028 6035 6026 6033 6034 +CONECT 6029 6022 +CONECT 6030 6023 +CONECT 6031 6026 +CONECT 6032 6027 +CONECT 6033 6028 +CONECT 6034 6028 +CONECT 6035 6028 +CONECT 6036 6042 6024 6037 +CONECT 6037 6036 6040 6043 6038 +CONECT 6038 6037 6039 6039 6046 +CONECT 6039 6038 6038 +CONECT 6040 6041 6045 6037 6044 +CONECT 6041 5231 6040 +CONECT 6042 6036 +CONECT 6043 6037 +CONECT 6044 6040 +CONECT 6045 6040 +CONECT 6046 6038 6054 6047 +CONECT 6047 6046 6055 6048 6050 +CONECT 6048 6047 6060 6049 6049 +CONECT 6049 6048 6048 +CONECT 6050 6047 6051 6057 6056 +CONECT 6051 6053 6052 6052 6050 +CONECT 6052 6051 6051 +CONECT 6053 6058 6059 6051 +CONECT 6054 6046 +CONECT 6055 6047 +CONECT 6056 6050 +CONECT 6057 6050 +CONECT 6058 6053 +CONECT 6059 6053 +CONECT 6060 6067 6048 6061 +CONECT 6061 6064 6060 6068 6062 +CONECT 6062 6061 6063 6063 6076 +CONECT 6063 6062 6062 +CONECT 6064 6066 6069 6065 6061 +CONECT 6065 6070 6064 6072 6071 +CONECT 6066 6073 6075 6074 6064 +CONECT 6067 6060 +CONECT 6068 6061 +CONECT 6069 6064 +CONECT 6070 6065 +CONECT 6071 6065 +CONECT 6072 6065 +CONECT 6073 6066 +CONECT 6074 6066 +CONECT 6075 6066 +CONECT 6076 6062 6081 6077 +CONECT 6077 6076 6082 6078 6080 +CONECT 6078 6077 6086 6079 6079 +CONECT 6079 6078 6078 +CONECT 6080 6077 6084 6085 6083 +CONECT 6081 6076 +CONECT 6082 6077 +CONECT 6083 6080 +CONECT 6084 6080 +CONECT 6085 6080 +CONECT 6086 6096 6078 6087 +CONECT 6087 6090 6086 6097 6088 +CONECT 6088 6087 6089 6089 6104 +CONECT 6089 6088 6088 +CONECT 6090 6098 6099 6091 6087 +CONECT 6091 6092 6090 6093 6093 +CONECT 6092 6100 6091 6094 +CONECT 6093 6091 6091 6095 6101 +CONECT 6094 6092 6102 6095 +CONECT 6095 6094 6093 6103 +CONECT 6096 6086 +CONECT 6097 6087 +CONECT 6098 6090 +CONECT 6099 6090 +CONECT 6100 6092 +CONECT 6101 6093 +CONECT 6102 6094 +CONECT 6103 6095 +CONECT 6104 6088 6110 6105 +CONECT 6105 6104 6111 6106 6108 +CONECT 6106 6118 6105 6107 6107 +CONECT 6107 6106 6106 +CONECT 6108 6105 6109 6113 6112 +CONECT 6109 6110 6114 6108 6115 +CONECT 6110 6116 6104 6117 6109 +CONECT 6111 6105 +CONECT 6112 6108 +CONECT 6113 6108 +CONECT 6114 6109 +CONECT 6115 6109 +CONECT 6116 6110 +CONECT 6117 6110 +CONECT 6118 6123 6119 6106 +CONECT 6119 6120 6122 6118 6124 +CONECT 6120 6128 6121 6121 6119 +CONECT 6121 6120 6120 +CONECT 6122 6127 6125 6119 6126 +CONECT 6123 6118 +CONECT 6124 6119 +CONECT 6125 6122 +CONECT 6126 6122 +CONECT 6127 6122 +CONECT 6128 6129 6134 6120 +CONECT 6129 6132 6130 6135 6128 +CONECT 6130 6131 6131 6129 6139 +CONECT 6131 6130 6130 +CONECT 6132 6133 6136 6137 6129 +CONECT 6133 6138 6132 +CONECT 6134 6128 +CONECT 6135 6129 +CONECT 6136 6132 +CONECT 6137 6132 +CONECT 6138 6133 +CONECT 6139 6130 6140 6145 +CONECT 6140 6141 6139 6146 6143 +CONECT 6141 6150 6142 6142 6140 +CONECT 6142 6141 6141 +CONECT 6143 6140 6147 6148 6144 +CONECT 6144 6143 6149 +CONECT 6145 6139 +CONECT 6146 6140 +CONECT 6147 6143 +CONECT 6148 6143 +CONECT 6149 6144 +CONECT 6150 6151 6157 6141 +CONECT 6151 6154 6158 6152 6150 +CONECT 6152 6164 6151 6153 6153 +CONECT 6153 6152 6152 +CONECT 6154 6159 6156 6155 6151 +CONECT 6155 6154 6160 +CONECT 6156 6161 6162 6154 6163 +CONECT 6157 6150 +CONECT 6158 6151 +CONECT 6159 6154 +CONECT 6160 6155 +CONECT 6161 6156 +CONECT 6162 6156 +CONECT 6163 6156 +CONECT 6164 6173 6165 6152 +CONECT 6165 6166 6164 6174 6168 +CONECT 6166 6186 6167 6167 6165 +CONECT 6167 6166 6166 +CONECT 6168 6165 6176 6175 6169 +CONECT 6169 6168 6177 6178 6170 +CONECT 6170 6169 6180 6179 6171 +CONECT 6171 6170 6181 6182 6172 +CONECT 6172 6171 6185 6184 6183 +CONECT 6173 6164 +CONECT 6174 6165 +CONECT 6175 6168 +CONECT 6176 6168 +CONECT 6177 6169 +CONECT 6178 6169 +CONECT 6179 6170 +CONECT 6180 6170 +CONECT 6181 6171 +CONECT 6182 6171 +CONECT 6183 6172 +CONECT 6184 6172 +CONECT 6185 6172 +CONECT 6186 6187 6193 6166 +CONECT 6187 6190 6188 6194 6186 +CONECT 6188 6202 6189 6189 6187 +CONECT 6189 6188 6188 +CONECT 6190 6191 6192 6195 6187 +CONECT 6191 6198 6196 6197 6190 +CONECT 6192 6200 6199 6190 6201 +CONECT 6193 6186 +CONECT 6194 6187 +CONECT 6195 6190 +CONECT 6196 6191 +CONECT 6197 6191 +CONECT 6198 6191 +CONECT 6199 6192 +CONECT 6200 6192 +CONECT 6201 6192 +CONECT 6202 6203 6210 6188 +CONECT 6203 6204 6206 6211 6202 +CONECT 6204 6205 6205 6214 6203 +CONECT 6205 6204 6204 +CONECT 6206 6212 6213 6203 6207 +CONECT 6207 6206 6209 6209 6208 +CONECT 6208 6207 +CONECT 6209 6207 6207 +CONECT 6210 6202 +CONECT 6211 6203 +CONECT 6212 6206 +CONECT 6213 6206 +CONECT 6214 6215 6223 6204 +CONECT 6215 6216 6218 6224 6214 +CONECT 6216 6236 6217 6217 6215 +CONECT 6217 6216 6216 +CONECT 6218 6226 6219 6215 6225 +CONECT 6219 6220 6218 6228 6227 +CONECT 6220 6229 6230 6221 6219 +CONECT 6221 6222 6220 6232 6231 +CONECT 6222 6234 6235 6233 6221 +CONECT 6223 6214 +CONECT 6224 6215 +CONECT 6225 6218 +CONECT 6226 6218 +CONECT 6227 6219 +CONECT 6228 6219 +CONECT 6229 6220 +CONECT 6230 6220 +CONECT 6231 6221 +CONECT 6232 6221 +CONECT 6233 6222 +CONECT 6234 6222 +CONECT 6235 6222 +CONECT 6236 6237 6245 6216 +CONECT 6237 6238 6240 6246 6236 +CONECT 6238 6239 6239 6258 6237 +CONECT 6239 6238 6238 +CONECT 6240 6241 6248 6237 6247 +CONECT 6241 6249 6242 6250 6240 +CONECT 6242 6243 6252 6241 6251 +CONECT 6243 6253 6244 6254 6242 +CONECT 6244 6257 6255 6243 6256 +CONECT 6245 6236 +CONECT 6246 6237 +CONECT 6247 6240 +CONECT 6248 6240 +CONECT 6249 6241 +CONECT 6250 6241 +CONECT 6251 6242 +CONECT 6252 6242 +CONECT 6253 6243 +CONECT 6254 6243 +CONECT 6255 6244 +CONECT 6256 6244 +CONECT 6257 6244 +CONECT 6258 6259 6238 6266 +CONECT 6259 6260 6267 6262 6258 +CONECT 6260 6277 6261 6261 6259 +CONECT 6261 6260 6260 +CONECT 6262 6264 6259 6268 6263 +CONECT 6263 6262 6270 6265 6269 +CONECT 6264 6272 6273 6271 6262 +CONECT 6265 6275 6263 6276 6274 +CONECT 6266 6258 +CONECT 6267 6259 +CONECT 6268 6262 +CONECT 6269 6263 +CONECT 6270 6263 +CONECT 6271 6264 +CONECT 6272 6264 +CONECT 6273 6264 +CONECT 6274 6265 +CONECT 6275 6265 +CONECT 6276 6265 +CONECT 6277 6278 6283 6260 +CONECT 6278 6279 6281 6284 6277 +CONECT 6279 6282 6282 6280 6278 +CONECT 6280 6279 +CONECT 6281 6278 +CONECT 6282 6279 6279 +CONECT 6283 6277 +CONECT 6284 6278 +END diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/input_csv_files/test_samples.csv b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/input_csv_files/test_samples.csv new file mode 100644 index 0000000000000000000000000000000000000000..557333c69398fda8cff1e649fb5491c1e90ddb1e --- /dev/null +++ b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/input_csv_files/test_samples.csv @@ -0,0 +1,2 @@ +protein_path,pocket_path,ref_ligand,ligand_path,protein_surface +model/data/eval_sample_dirs/test_samples/1a0q/1a0q_protein_processed.pdb,model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.pdb,model/data/eval_sample_dirs/test_samples/1a0q/1a0q_ligand.sdf,model/data/eval_sample_dirs/test_samples/1a0q/1a0q_ligand.sdf,model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.ply diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.pdb b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.pdb new file mode 100644 index 0000000000000000000000000000000000000000..53546e2765095ec13097c32b7f3de52b4db6f9a6 --- /dev/null +++ b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.pdb @@ -0,0 +1,772 @@ +ATOM 1 N TYR L 32 14.312 10.130 62.578 1.00 0.00 N +ATOM 2 CA TYR L 32 14.247 11.523 62.165 1.00 0.00 C +ATOM 3 C TYR L 32 14.707 11.699 60.715 1.00 0.00 C +ATOM 4 O TYR L 32 15.768 12.240 60.379 1.00 0.00 O +ATOM 5 CB TYR L 32 15.104 12.396 63.109 1.00 0.00 C +ATOM 6 CG TYR L 32 14.485 12.598 64.489 1.00 0.00 C +ATOM 7 CD1 TYR L 32 14.719 11.657 65.495 1.00 0.00 C +ATOM 8 CD2 TYR L 32 13.642 13.690 64.742 1.00 0.00 C +ATOM 9 CE1 TYR L 32 14.126 11.804 66.750 1.00 0.00 C +ATOM 10 CE2 TYR L 32 13.045 13.845 66.000 1.00 0.00 C +ATOM 11 CZ TYR L 32 13.284 12.890 66.995 1.00 0.00 C +ATOM 12 OH TYR L 32 12.685 13.001 68.238 1.00 0.00 O +ATOM 13 H TYR L 32 15.044 9.912 62.973 1.00 0.00 H +ATOM 14 HA TYR L 32 13.322 11.809 62.218 1.00 0.00 H +ATOM 15 HB2 TYR L 32 15.977 11.986 63.212 1.00 0.00 H +ATOM 16 HB3 TYR L 32 15.244 13.263 62.696 1.00 0.00 H +ATOM 17 HD1 TYR L 32 15.273 10.929 65.328 1.00 0.00 H +ATOM 18 HD2 TYR L 32 13.479 14.314 64.072 1.00 0.00 H +ATOM 19 HE1 TYR L 32 14.291 11.181 67.420 1.00 0.00 H +ATOM 20 HE2 TYR L 32 12.495 14.575 66.172 1.00 0.00 H +ATOM 21 HH TYR L 32 12.830 12.303 68.683 1.00 0.00 H +ATOM 22 N ILE L 33 13.829 11.200 59.842 1.00 0.00 N +ATOM 23 CA ILE L 33 14.019 11.296 58.410 1.00 0.00 C +ATOM 24 C ILE L 33 12.763 11.801 57.694 1.00 0.00 C +ATOM 25 O ILE L 33 11.622 11.552 58.083 1.00 0.00 O +ATOM 26 CB ILE L 33 14.457 9.910 57.890 1.00 0.00 C +ATOM 27 CG1 ILE L 33 15.042 10.089 56.487 1.00 0.00 C +ATOM 28 CG2 ILE L 33 13.289 8.925 57.914 1.00 0.00 C +ATOM 29 CD1 ILE L 33 15.466 8.787 55.795 1.00 0.00 C +ATOM 30 H ILE L 33 13.106 10.796 60.073 1.00 0.00 H +ATOM 31 HA ILE L 33 14.708 11.951 58.219 1.00 0.00 H +ATOM 32 HB ILE L 33 15.138 9.531 58.467 1.00 0.00 H +ATOM 33 HG12 ILE L 33 14.385 10.537 55.931 1.00 0.00 H +ATOM 34 HG13 ILE L 33 15.812 10.676 56.544 1.00 0.00 H +ATOM 35 HG21 ILE L 33 13.586 8.063 57.584 1.00 0.00 H +ATOM 36 HG22 ILE L 33 12.965 8.829 58.823 1.00 0.00 H +ATOM 37 HG23 ILE L 33 12.573 9.258 57.350 1.00 0.00 H +ATOM 38 HD11 ILE L 33 15.824 8.989 54.916 1.00 0.00 H +ATOM 39 HD12 ILE L 33 16.146 8.344 56.327 1.00 0.00 H +ATOM 40 HD13 ILE L 33 14.697 8.203 55.704 1.00 0.00 H +ATOM 41 N GLY L 34 13.032 12.558 56.631 1.00 0.00 N +ATOM 42 CA GLY L 34 12.020 13.164 55.791 1.00 0.00 C +ATOM 43 C GLY L 34 12.242 12.853 54.311 1.00 0.00 C +ATOM 44 O GLY L 34 13.341 12.504 53.875 1.00 0.00 O +ATOM 45 H GLY L 34 13.835 12.734 56.377 1.00 0.00 H +ATOM 46 HA2 GLY L 34 11.144 12.845 56.060 1.00 0.00 H +ATOM 47 HA3 GLY L 34 12.024 14.125 55.923 1.00 0.00 H +ATOM 48 N TRP L 35 11.166 12.983 53.529 1.00 0.00 N +ATOM 49 CA TRP L 35 11.168 12.698 52.105 1.00 0.00 C +ATOM 50 C TRP L 35 10.498 13.842 51.367 1.00 0.00 C +ATOM 51 O TRP L 35 9.392 14.283 51.676 1.00 0.00 O +ATOM 52 CB TRP L 35 10.425 11.398 51.824 1.00 0.00 C +ATOM 53 CG TRP L 35 11.118 10.156 52.394 1.00 0.00 C +ATOM 54 CD1 TRP L 35 10.799 9.698 53.649 1.00 0.00 C +ATOM 55 CD2 TRP L 35 12.083 9.385 51.779 1.00 0.00 C +ATOM 56 NE1 TRP L 35 11.550 8.648 53.836 1.00 0.00 N +ATOM 57 CE2 TRP L 35 12.325 8.415 52.765 1.00 0.00 C +ATOM 58 CE3 TRP L 35 12.782 9.336 50.562 1.00 0.00 C +ATOM 59 CZ2 TRP L 35 13.258 7.392 52.554 1.00 0.00 C +ATOM 60 CZ3 TRP L 35 13.713 8.310 50.349 1.00 0.00 C +ATOM 61 CH2 TRP L 35 13.952 7.347 51.338 1.00 0.00 C +ATOM 62 H TRP L 35 10.402 13.245 53.825 1.00 0.00 H +ATOM 63 HA TRP L 35 12.084 12.603 51.800 1.00 0.00 H +ATOM 64 HB2 TRP L 35 9.531 11.459 52.196 1.00 0.00 H +ATOM 65 HB3 TRP L 35 10.327 11.292 50.865 1.00 0.00 H +ATOM 66 HD1 TRP L 35 10.179 10.060 54.240 1.00 0.00 H +ATOM 67 HE1 TRP L 35 11.549 8.169 54.550 1.00 0.00 H +ATOM 68 HE3 TRP L 35 12.629 9.977 49.905 1.00 0.00 H +ATOM 69 HZ2 TRP L 35 13.414 6.753 53.211 1.00 0.00 H +ATOM 70 HZ3 TRP L 35 14.176 8.268 49.544 1.00 0.00 H +ATOM 71 HH2 TRP L 35 14.575 6.674 51.186 1.00 0.00 H +ATOM 72 N TYR L 36 11.256 14.344 50.394 1.00 0.00 N +ATOM 73 CA TYR L 36 10.893 15.469 49.549 1.00 0.00 C +ATOM 74 C TYR L 36 10.715 15.118 48.075 1.00 0.00 C +ATOM 75 O TYR L 36 11.365 14.235 47.514 1.00 0.00 O +ATOM 76 CB TYR L 36 11.957 16.560 49.629 1.00 0.00 C +ATOM 77 CG TYR L 36 11.952 17.427 50.882 1.00 0.00 C +ATOM 78 CD1 TYR L 36 12.630 17.038 52.046 1.00 0.00 C +ATOM 79 CD2 TYR L 36 11.280 18.650 50.839 1.00 0.00 C +ATOM 80 CE1 TYR L 36 12.636 17.880 53.159 1.00 0.00 C +ATOM 81 CE2 TYR L 36 11.289 19.492 51.950 1.00 0.00 C +ATOM 82 CZ TYR L 36 11.965 19.101 53.103 1.00 0.00 C +ATOM 83 OH TYR L 36 11.960 19.942 54.195 1.00 0.00 O +ATOM 84 H TYR L 36 12.030 14.021 50.203 1.00 0.00 H +ATOM 85 HA TYR L 36 10.036 15.768 49.892 1.00 0.00 H +ATOM 86 HB2 TYR L 36 12.828 16.140 49.554 1.00 0.00 H +ATOM 87 HB3 TYR L 36 11.855 17.140 48.858 1.00 0.00 H +ATOM 88 HD1 TYR L 36 13.074 16.222 52.076 1.00 0.00 H +ATOM 89 HD2 TYR L 36 10.826 18.903 50.068 1.00 0.00 H +ATOM 90 HE1 TYR L 36 13.085 17.628 53.934 1.00 0.00 H +ATOM 91 HE2 TYR L 36 10.846 20.309 51.921 1.00 0.00 H +ATOM 92 HH TYR L 36 11.232 20.359 54.224 1.00 0.00 H +ATOM 93 N PRO L 44 10.686 22.095 46.250 1.00 0.00 N +ATOM 94 CA PRO L 44 10.947 20.916 47.065 1.00 0.00 C +ATOM 95 C PRO L 44 9.788 20.935 48.041 1.00 0.00 C +ATOM 96 O PRO L 44 9.539 21.889 48.776 1.00 0.00 O +ATOM 97 CB PRO L 44 12.288 21.157 47.685 1.00 0.00 C +ATOM 98 CG PRO L 44 12.916 22.198 46.785 1.00 0.00 C +ATOM 99 CD PRO L 44 11.723 23.104 46.442 1.00 0.00 C +ATOM 100 HA PRO L 44 10.989 20.052 46.626 1.00 0.00 H +ATOM 101 HB2 PRO L 44 12.207 21.477 48.597 1.00 0.00 H +ATOM 102 HB3 PRO L 44 12.818 20.345 47.715 1.00 0.00 H +ATOM 103 HG2 PRO L 44 13.622 22.686 47.236 1.00 0.00 H +ATOM 104 HG3 PRO L 44 13.308 21.801 45.992 1.00 0.00 H +ATOM 105 HD2 PRO L 44 11.510 23.723 47.157 1.00 0.00 H +ATOM 106 HD3 PRO L 44 11.877 23.634 45.644 1.00 0.00 H +ATOM 107 N LEU L 46 7.702 18.790 50.909 1.00 0.00 N +ATOM 108 CA LEU L 46 7.749 17.710 51.882 1.00 0.00 C +ATOM 109 C LEU L 46 6.476 16.886 51.821 1.00 0.00 C +ATOM 110 O LEU L 46 5.339 17.358 51.732 1.00 0.00 O +ATOM 111 CB LEU L 46 7.959 18.293 53.279 1.00 0.00 C +ATOM 112 CG LEU L 46 7.969 17.402 54.512 1.00 0.00 C +ATOM 113 CD1 LEU L 46 9.093 16.392 54.492 1.00 0.00 C +ATOM 114 CD2 LEU L 46 8.131 18.318 55.711 1.00 0.00 C +ATOM 115 H LEU L 46 7.548 19.570 51.238 1.00 0.00 H +ATOM 116 HA LEU L 46 8.492 17.122 51.675 1.00 0.00 H +ATOM 117 HB2 LEU L 46 8.806 18.765 53.264 1.00 0.00 H +ATOM 118 HB3 LEU L 46 7.266 18.958 53.416 1.00 0.00 H +ATOM 119 HG LEU L 46 7.144 16.893 54.545 1.00 0.00 H +ATOM 120 HD11 LEU L 46 9.056 15.851 55.296 1.00 0.00 H +ATOM 121 HD12 LEU L 46 9.001 15.821 53.713 1.00 0.00 H +ATOM 122 HD13 LEU L 46 9.944 16.856 54.454 1.00 0.00 H +ATOM 123 HD21 LEU L 46 8.143 17.789 56.524 1.00 0.00 H +ATOM 124 HD22 LEU L 46 8.964 18.809 55.633 1.00 0.00 H +ATOM 125 HD23 LEU L 46 7.390 18.943 55.743 1.00 0.00 H +ATOM 126 N LEU L 47 6.779 15.600 51.792 1.00 0.00 N +ATOM 127 CA LEU L 47 5.780 14.565 51.677 1.00 0.00 C +ATOM 128 C LEU L 47 5.617 13.771 52.950 1.00 0.00 C +ATOM 129 O LEU L 47 4.505 13.476 53.374 1.00 0.00 O +ATOM 130 CB LEU L 47 6.155 13.587 50.582 1.00 0.00 C +ATOM 131 CG LEU L 47 6.416 14.136 49.200 1.00 0.00 C +ATOM 132 CD1 LEU L 47 6.963 13.008 48.363 1.00 0.00 C +ATOM 133 CD2 LEU L 47 5.161 14.769 48.630 1.00 0.00 C +ATOM 134 H LEU L 47 7.585 15.303 51.840 1.00 0.00 H +ATOM 135 HA LEU L 47 4.947 15.020 51.476 1.00 0.00 H +ATOM 136 HB2 LEU L 47 6.951 13.112 50.868 1.00 0.00 H +ATOM 137 HB3 LEU L 47 5.443 12.932 50.512 1.00 0.00 H +ATOM 138 HG LEU L 47 7.072 14.851 49.216 1.00 0.00 H +ATOM 139 HD11 LEU L 47 7.142 13.328 47.465 1.00 0.00 H +ATOM 140 HD12 LEU L 47 7.786 12.680 48.759 1.00 0.00 H +ATOM 141 HD13 LEU L 47 6.314 12.288 48.325 1.00 0.00 H +ATOM 142 HD21 LEU L 47 5.347 15.116 47.743 1.00 0.00 H +ATOM 143 HD22 LEU L 47 4.458 14.102 48.575 1.00 0.00 H +ATOM 144 HD23 LEU L 47 4.874 15.494 49.206 1.00 0.00 H +ATOM 145 N ILE L 48 6.757 13.332 53.490 1.00 0.00 N +ATOM 146 CA ILE L 48 6.793 12.493 54.671 1.00 0.00 C +ATOM 147 C ILE L 48 7.843 12.962 55.673 1.00 0.00 C +ATOM 148 O ILE L 48 8.981 13.222 55.302 1.00 0.00 O +ATOM 149 CB ILE L 48 7.078 11.036 54.223 1.00 0.00 C +ATOM 150 CG1 ILE L 48 5.915 10.505 53.411 1.00 0.00 C +ATOM 151 CG2 ILE L 48 7.264 10.141 55.432 1.00 0.00 C +ATOM 152 CD1 ILE L 48 6.203 9.155 52.770 1.00 0.00 C +ATOM 153 H ILE L 48 7.534 13.519 53.172 1.00 0.00 H +ATOM 154 HA ILE L 48 5.936 12.547 55.123 1.00 0.00 H +ATOM 155 HB ILE L 48 7.886 11.037 53.686 1.00 0.00 H +ATOM 156 HG12 ILE L 48 5.137 10.425 53.984 1.00 0.00 H +ATOM 157 HG13 ILE L 48 5.692 11.146 52.717 1.00 0.00 H +ATOM 158 HG21 ILE L 48 7.441 9.234 55.139 1.00 0.00 H +ATOM 159 HG22 ILE L 48 8.012 10.462 55.960 1.00 0.00 H +ATOM 160 HG23 ILE L 48 6.458 10.154 55.972 1.00 0.00 H +ATOM 161 HD11 ILE L 48 5.428 8.864 52.265 1.00 0.00 H +ATOM 162 HD12 ILE L 48 6.965 9.235 52.175 1.00 0.00 H +ATOM 163 HD13 ILE L 48 6.400 8.504 53.461 1.00 0.00 H +ATOM 164 N HIS L 49 7.464 13.119 56.946 1.00 0.00 N +ATOM 165 CA HIS L 49 8.423 13.387 58.004 1.00 0.00 C +ATOM 166 C HIS L 49 8.279 12.359 59.129 1.00 0.00 C +ATOM 167 O HIS L 49 7.236 11.723 59.271 1.00 0.00 O +ATOM 168 CB HIS L 49 8.193 14.809 58.501 1.00 0.00 C +ATOM 169 CG HIS L 49 7.023 14.921 59.448 1.00 0.00 C +ATOM 170 ND1 HIS L 49 5.714 14.895 59.226 1.00 0.00 N +ATOM 171 CD2 HIS L 49 7.231 15.016 60.794 1.00 0.00 C +ATOM 172 CE1 HIS L 49 5.131 14.960 60.388 1.00 0.00 C +ATOM 173 NE2 HIS L 49 6.056 15.027 61.318 1.00 0.00 N +ATOM 174 H HIS L 49 6.647 13.072 57.212 1.00 0.00 H +ATOM 175 HA HIS L 49 9.330 13.310 57.670 1.00 0.00 H +ATOM 176 HB2 HIS L 49 8.995 15.124 58.947 1.00 0.00 H +ATOM 177 HB3 HIS L 49 8.044 15.392 57.740 1.00 0.00 H +ATOM 178 HD1 HIS L 49 5.325 14.845 58.460 1.00 0.00 H +ATOM 179 HD2 HIS L 49 8.047 15.063 61.237 1.00 0.00 H +ATOM 180 HE1 HIS L 49 4.213 14.959 60.535 1.00 0.00 H +ATOM 181 HE2 HIS L 49 5.898 15.072 62.162 1.00 0.00 H +ATOM 182 N TYR L 50 9.318 12.255 59.965 1.00 0.00 N +ATOM 183 CA TYR L 50 9.470 11.280 61.052 1.00 0.00 C +ATOM 184 C TYR L 50 9.158 9.857 60.595 1.00 0.00 C +ATOM 185 O TYR L 50 8.327 9.128 61.151 1.00 0.00 O +ATOM 186 CB TYR L 50 8.574 11.605 62.280 1.00 0.00 C +ATOM 187 CG TYR L 50 9.031 10.813 63.509 1.00 0.00 C +ATOM 188 CD1 TYR L 50 10.293 11.085 64.047 1.00 0.00 C +ATOM 189 CD2 TYR L 50 8.231 9.808 64.075 1.00 0.00 C +ATOM 190 CE1 TYR L 50 10.765 10.363 65.141 1.00 0.00 C +ATOM 191 CE2 TYR L 50 8.700 9.075 65.170 1.00 0.00 C +ATOM 192 CZ TYR L 50 9.967 9.361 65.692 1.00 0.00 C +ATOM 193 OH TYR L 50 10.469 8.632 66.752 1.00 0.00 O +ATOM 194 H TYR L 50 9.994 12.784 59.909 1.00 0.00 H +ATOM 195 HA TYR L 50 10.402 11.342 61.315 1.00 0.00 H +ATOM 196 HB2 TYR L 50 8.610 12.555 62.470 1.00 0.00 H +ATOM 197 HB3 TYR L 50 7.650 11.392 62.077 1.00 0.00 H +ATOM 198 HD1 TYR L 50 10.821 11.753 63.672 1.00 0.00 H +ATOM 199 HD2 TYR L 50 7.389 9.630 63.722 1.00 0.00 H +ATOM 200 HE1 TYR L 50 11.603 10.547 65.500 1.00 0.00 H +ATOM 201 HE2 TYR L 50 8.176 8.405 65.547 1.00 0.00 H +ATOM 202 HH TYR L 50 11.147 9.019 67.062 1.00 0.00 H +ATOM 203 N THR L 51 9.879 9.519 59.518 1.00 0.00 N +ATOM 204 CA THR L 51 9.793 8.249 58.813 1.00 0.00 C +ATOM 205 C THR L 51 8.465 7.963 58.120 1.00 0.00 C +ATOM 206 O THR L 51 8.465 7.793 56.906 1.00 0.00 O +ATOM 207 CB THR L 51 10.134 7.077 59.803 1.00 0.00 C +ATOM 208 OG1 THR L 51 11.500 7.254 60.148 1.00 0.00 O +ATOM 209 CG2 THR L 51 9.955 5.688 59.234 1.00 0.00 C +ATOM 210 H THR L 51 10.455 10.053 59.169 1.00 0.00 H +ATOM 211 HA THR L 51 10.441 8.315 58.094 1.00 0.00 H +ATOM 212 HB THR L 51 9.519 7.125 60.552 1.00 0.00 H +ATOM 213 HG1 THR L 51 11.570 7.882 60.702 1.00 0.00 H +ATOM 214 HG21 THR L 51 10.186 5.030 59.908 1.00 0.00 H +ATOM 215 HG22 THR L 51 9.031 5.565 58.965 1.00 0.00 H +ATOM 216 HG23 THR L 51 10.533 5.577 58.463 1.00 0.00 H +ATOM 217 N LEU L 55 2.597 14.114 55.274 1.00 0.00 N +ATOM 218 CA LEU L 55 2.210 15.493 55.451 1.00 0.00 C +ATOM 219 C LEU L 55 0.795 15.673 54.875 1.00 0.00 C +ATOM 220 O LEU L 55 0.325 14.772 54.172 1.00 0.00 O +ATOM 221 CB LEU L 55 3.266 16.374 54.771 1.00 0.00 C +ATOM 222 CG LEU L 55 3.923 17.218 55.873 1.00 0.00 C +ATOM 223 CD1 LEU L 55 5.082 16.445 56.435 1.00 0.00 C +ATOM 224 CD2 LEU L 55 4.355 18.567 55.350 1.00 0.00 C +ATOM 225 H LEU L 55 3.097 13.952 54.593 1.00 0.00 H +ATOM 226 HA LEU L 55 2.174 15.755 56.384 1.00 0.00 H +ATOM 227 HB2 LEU L 55 3.927 15.829 54.316 1.00 0.00 H +ATOM 228 HB3 LEU L 55 2.858 16.943 54.100 1.00 0.00 H +ATOM 229 HG LEU L 55 3.280 17.392 56.578 1.00 0.00 H +ATOM 230 HD11 LEU L 55 5.509 16.965 57.134 1.00 0.00 H +ATOM 231 HD12 LEU L 55 4.763 15.607 56.805 1.00 0.00 H +ATOM 232 HD13 LEU L 55 5.723 16.264 55.730 1.00 0.00 H +ATOM 233 HD21 LEU L 55 4.765 19.076 56.067 1.00 0.00 H +ATOM 234 HD22 LEU L 55 4.996 18.446 54.632 1.00 0.00 H +ATOM 235 HD23 LEU L 55 3.582 19.047 55.015 1.00 0.00 H +ATOM 236 N CYS L 88 15.699 11.946 50.338 1.00 0.00 N +ATOM 237 CA CYS L 88 15.511 11.735 51.760 1.00 0.00 C +ATOM 238 C CYS L 88 16.321 12.825 52.441 1.00 0.00 C +ATOM 239 O CYS L 88 17.158 13.492 51.826 1.00 0.00 O +ATOM 240 CB CYS L 88 16.016 10.377 52.235 1.00 0.00 C +ATOM 241 SG CYS L 88 17.772 9.998 52.046 1.00 0.00 S +ATOM 242 H CYS L 88 16.400 11.579 50.001 1.00 0.00 H +ATOM 243 HA CYS L 88 14.564 11.761 51.970 1.00 0.00 H +ATOM 244 HB2 CYS L 88 15.795 10.293 53.176 1.00 0.00 H +ATOM 245 HB3 CYS L 88 15.514 9.694 51.763 1.00 0.00 H +ATOM 246 N LEU L 89 16.043 13.029 53.722 1.00 0.00 N +ATOM 247 CA LEU L 89 16.713 14.048 54.505 1.00 0.00 C +ATOM 248 C LEU L 89 16.689 13.667 55.970 1.00 0.00 C +ATOM 249 O LEU L 89 15.617 13.594 56.568 1.00 0.00 O +ATOM 250 CB LEU L 89 16.027 15.402 54.368 1.00 0.00 C +ATOM 251 CG LEU L 89 16.540 16.515 55.278 1.00 0.00 C +ATOM 252 CD1 LEU L 89 17.841 17.089 54.757 1.00 0.00 C +ATOM 253 CD2 LEU L 89 15.485 17.585 55.361 1.00 0.00 C +ATOM 254 H LEU L 89 15.458 12.577 54.161 1.00 0.00 H +ATOM 255 HA LEU L 89 17.623 14.113 54.174 1.00 0.00 H +ATOM 256 HB2 LEU L 89 16.115 15.696 53.448 1.00 0.00 H +ATOM 257 HB3 LEU L 89 15.080 15.282 54.538 1.00 0.00 H +ATOM 258 HG LEU L 89 16.718 16.155 56.161 1.00 0.00 H +ATOM 259 HD11 LEU L 89 18.145 17.793 55.351 1.00 0.00 H +ATOM 260 HD12 LEU L 89 18.511 16.388 54.716 1.00 0.00 H +ATOM 261 HD13 LEU L 89 17.701 17.454 53.869 1.00 0.00 H +ATOM 262 HD21 LEU L 89 15.795 18.302 55.937 1.00 0.00 H +ATOM 263 HD22 LEU L 89 15.310 17.936 54.474 1.00 0.00 H +ATOM 264 HD23 LEU L 89 14.669 17.208 55.726 1.00 0.00 H +ATOM 265 N GLN L 90 17.859 13.444 56.572 1.00 0.00 N +ATOM 266 CA GLN L 90 17.890 13.187 57.995 1.00 0.00 C +ATOM 267 C GLN L 90 18.035 14.545 58.657 1.00 0.00 C +ATOM 268 O GLN L 90 18.791 15.413 58.205 1.00 0.00 O +ATOM 269 CB GLN L 90 19.071 12.260 58.373 1.00 0.00 C +ATOM 270 CG GLN L 90 20.523 12.728 58.305 1.00 0.00 C +ATOM 271 CD GLN L 90 20.929 13.693 59.410 1.00 0.00 C +ATOM 272 OE1 GLN L 90 20.415 13.632 60.525 1.00 0.00 O +ATOM 273 NE2 GLN L 90 21.809 14.648 59.135 1.00 0.00 N +ATOM 274 H GLN L 90 18.624 13.439 56.179 1.00 0.00 H +ATOM 275 HA GLN L 90 17.085 12.731 58.287 1.00 0.00 H +ATOM 276 HB2 GLN L 90 18.915 11.966 59.284 1.00 0.00 H +ATOM 277 HB3 GLN L 90 19.003 11.476 57.806 1.00 0.00 H +ATOM 278 HG2 GLN L 90 21.103 11.951 58.341 1.00 0.00 H +ATOM 279 HG3 GLN L 90 20.673 13.155 57.447 1.00 0.00 H +ATOM 280 HE21 GLN L 90 22.168 14.690 58.355 1.00 0.00 H +ATOM 281 HE22 GLN L 90 22.020 15.225 59.737 1.00 0.00 H +ATOM 282 N TYR L 91 17.281 14.744 59.729 1.00 0.00 N +ATOM 283 CA TYR L 91 17.406 15.966 60.497 1.00 0.00 C +ATOM 284 C TYR L 91 17.627 15.628 61.974 1.00 0.00 C +ATOM 285 O TYR L 91 17.242 16.365 62.886 1.00 0.00 O +ATOM 286 CB TYR L 91 16.140 16.827 60.272 1.00 0.00 C +ATOM 287 CG TYR L 91 14.803 16.132 60.501 1.00 0.00 C +ATOM 288 CD1 TYR L 91 14.283 15.288 59.521 1.00 0.00 C +ATOM 289 CD2 TYR L 91 14.108 16.327 61.695 1.00 0.00 C +ATOM 290 CE1 TYR L 91 13.074 14.635 59.732 1.00 0.00 C +ATOM 291 CE2 TYR L 91 12.896 15.674 61.900 1.00 0.00 C +ATOM 292 CZ TYR L 91 12.392 14.833 60.918 1.00 0.00 C +ATOM 293 OH TYR L 91 11.196 14.193 61.118 1.00 0.00 O +ATOM 294 H TYR L 91 16.696 14.187 60.025 1.00 0.00 H +ATOM 295 HA TYR L 91 18.175 16.480 60.205 1.00 0.00 H +ATOM 296 HB2 TYR L 91 16.187 17.598 60.859 1.00 0.00 H +ATOM 297 HB3 TYR L 91 16.157 17.162 59.362 1.00 0.00 H +ATOM 298 HD1 TYR L 91 14.746 15.161 58.724 1.00 0.00 H +ATOM 299 HD2 TYR L 91 14.453 16.890 62.350 1.00 0.00 H +ATOM 300 HE1 TYR L 91 12.727 14.069 59.080 1.00 0.00 H +ATOM 301 HE2 TYR L 91 12.426 15.801 62.692 1.00 0.00 H +ATOM 302 HH TYR L 91 10.938 14.321 61.907 1.00 0.00 H +ATOM 303 N TYR L 92 18.299 14.486 62.203 1.00 0.00 N +ATOM 304 CA TYR L 92 18.618 14.014 63.544 1.00 0.00 C +ATOM 305 C TYR L 92 19.750 14.825 64.162 1.00 0.00 C +ATOM 306 O TYR L 92 19.683 15.191 65.337 1.00 0.00 O +ATOM 307 CB TYR L 92 19.005 12.522 63.499 1.00 0.00 C +ATOM 308 CG TYR L 92 19.439 12.001 64.864 1.00 0.00 C +ATOM 309 CD1 TYR L 92 18.573 12.079 65.968 1.00 0.00 C +ATOM 310 CD2 TYR L 92 20.743 11.521 65.027 1.00 0.00 C +ATOM 311 CE1 TYR L 92 19.016 11.694 67.236 1.00 0.00 C +ATOM 312 CE2 TYR L 92 21.191 11.133 66.290 1.00 0.00 C +ATOM 313 CZ TYR L 92 20.327 11.226 67.385 1.00 0.00 C +ATOM 314 OH TYR L 92 20.796 10.870 68.636 1.00 0.00 O +ATOM 315 H TYR L 92 18.579 13.968 61.576 1.00 0.00 H +ATOM 316 HA TYR L 92 17.829 14.127 64.097 1.00 0.00 H +ATOM 317 HB2 TYR L 92 18.250 12.003 63.181 1.00 0.00 H +ATOM 318 HB3 TYR L 92 19.725 12.395 62.862 1.00 0.00 H +ATOM 319 HD1 TYR L 92 17.703 12.388 65.854 1.00 0.00 H +ATOM 320 HD2 TYR L 92 21.311 11.461 64.293 1.00 0.00 H +ATOM 321 HE1 TYR L 92 18.448 11.748 67.970 1.00 0.00 H +ATOM 322 HE2 TYR L 92 22.058 10.815 66.403 1.00 0.00 H +ATOM 323 HH TYR L 92 20.149 10.655 69.127 1.00 0.00 H +ATOM 324 N LEU L 94 21.976 17.934 62.619 1.00 0.00 N +ATOM 325 CA LEU L 94 22.087 18.878 61.513 1.00 0.00 C +ATOM 326 C LEU L 94 21.223 18.366 60.342 1.00 0.00 C +ATOM 327 O LEU L 94 20.175 17.761 60.601 1.00 0.00 O +ATOM 328 CB LEU L 94 23.585 19.034 61.127 1.00 0.00 C +ATOM 329 CG LEU L 94 24.616 19.486 62.180 1.00 0.00 C +ATOM 330 CD1 LEU L 94 25.949 19.724 61.495 1.00 0.00 C +ATOM 331 CD2 LEU L 94 24.187 20.789 62.852 1.00 0.00 C +ATOM 332 H LEU L 94 21.665 18.294 63.335 1.00 0.00 H +ATOM 333 HA LEU L 94 21.760 19.757 61.762 1.00 0.00 H +ATOM 334 HB2 LEU L 94 23.883 18.178 60.782 1.00 0.00 H +ATOM 335 HB3 LEU L 94 23.628 19.666 60.393 1.00 0.00 H +ATOM 336 HG LEU L 94 24.685 18.791 62.853 1.00 0.00 H +ATOM 337 HD11 LEU L 94 26.604 20.009 62.151 1.00 0.00 H +ATOM 338 HD12 LEU L 94 26.249 18.902 61.075 1.00 0.00 H +ATOM 339 HD13 LEU L 94 25.848 20.413 60.820 1.00 0.00 H +ATOM 340 HD21 LEU L 94 24.852 21.049 63.508 1.00 0.00 H +ATOM 341 HD22 LEU L 94 24.103 21.486 62.183 1.00 0.00 H +ATOM 342 HD23 LEU L 94 23.332 20.660 63.292 1.00 0.00 H +ATOM 343 N ARG L 96 21.561 18.608 59.062 1.00 0.00 N +ATOM 344 CA ARG L 96 20.810 18.081 57.923 1.00 0.00 C +ATOM 345 C ARG L 96 21.689 17.485 56.841 1.00 0.00 C +ATOM 346 O ARG L 96 22.782 17.976 56.552 1.00 0.00 O +ATOM 347 CB ARG L 96 19.968 19.149 57.243 1.00 0.00 C +ATOM 348 CG ARG L 96 18.632 19.432 57.901 1.00 0.00 C +ATOM 349 CD ARG L 96 18.730 20.695 58.715 1.00 0.00 C +ATOM 350 NE ARG L 96 17.505 20.934 59.459 1.00 0.00 N +ATOM 351 CZ ARG L 96 17.385 20.602 60.747 1.00 0.00 C +ATOM 352 NH1 ARG L 96 18.368 20.023 61.434 1.00 0.00 N +ATOM 353 NH2 ARG L 96 16.264 20.900 61.377 1.00 0.00 N +ATOM 354 H ARG L 96 22.239 19.087 58.837 1.00 0.00 H +ATOM 355 HA ARG L 96 20.254 17.391 58.317 1.00 0.00 H +ATOM 356 HB2 ARG L 96 20.479 19.973 57.213 1.00 0.00 H +ATOM 357 HB3 ARG L 96 19.810 18.880 56.325 1.00 0.00 H +ATOM 358 HG2 ARG L 96 17.941 19.524 57.226 1.00 0.00 H +ATOM 359 HG3 ARG L 96 18.377 18.689 58.469 1.00 0.00 H +ATOM 360 HD2 ARG L 96 19.478 20.630 59.330 1.00 0.00 H +ATOM 361 HD3 ARG L 96 18.908 21.448 58.130 1.00 0.00 H +ATOM 362 HE ARG L 96 16.838 21.300 59.058 1.00 0.00 H +ATOM 363 HH11 ARG L 96 19.117 19.849 61.049 1.00 0.00 H +ATOM 364 HH12 ARG L 96 18.254 19.824 62.263 1.00 0.00 H +ATOM 365 HH21 ARG L 96 15.629 21.300 60.958 1.00 0.00 H +ATOM 366 HH22 ARG L 96 16.169 20.694 62.207 1.00 0.00 H +ATOM 367 N THR L 97 21.204 16.397 56.243 1.00 0.00 N +ATOM 368 CA THR L 97 21.912 15.750 55.152 1.00 0.00 C +ATOM 369 C THR L 97 20.894 15.192 54.162 1.00 0.00 C +ATOM 370 O THR L 97 19.972 14.466 54.540 1.00 0.00 O +ATOM 371 CB THR L 97 22.795 14.589 55.660 1.00 0.00 C +ATOM 372 OG1 THR L 97 23.647 15.131 56.655 1.00 0.00 O +ATOM 373 CG2 THR L 97 23.655 13.962 54.563 1.00 0.00 C +ATOM 374 H THR L 97 20.462 16.020 56.459 1.00 0.00 H +ATOM 375 HA THR L 97 22.484 16.409 54.729 1.00 0.00 H +ATOM 376 HB THR L 97 22.219 13.885 55.996 1.00 0.00 H +ATOM 377 HG1 THR L 97 24.447 15.051 56.413 1.00 0.00 H +ATOM 378 HG21 THR L 97 24.185 13.242 54.939 1.00 0.00 H +ATOM 379 HG22 THR L 97 23.082 13.610 53.864 1.00 0.00 H +ATOM 380 HG23 THR L 97 24.244 14.636 54.189 1.00 0.00 H +ATOM 381 N PHE L 98 21.016 15.566 52.886 1.00 0.00 N +ATOM 382 CA PHE L 98 20.170 14.989 51.854 1.00 0.00 C +ATOM 383 C PHE L 98 20.765 13.709 51.310 1.00 0.00 C +ATOM 384 O PHE L 98 21.960 13.441 51.438 1.00 0.00 O +ATOM 385 CB PHE L 98 19.997 15.910 50.665 1.00 0.00 C +ATOM 386 CG PHE L 98 19.142 17.125 50.938 1.00 0.00 C +ATOM 387 CD1 PHE L 98 17.749 17.014 50.902 1.00 0.00 C +ATOM 388 CD2 PHE L 98 19.757 18.342 51.226 1.00 0.00 C +ATOM 389 CE1 PHE L 98 16.970 18.145 51.159 1.00 0.00 C +ATOM 390 CE2 PHE L 98 18.971 19.461 51.482 1.00 0.00 C +ATOM 391 CZ PHE L 98 17.580 19.364 51.449 1.00 0.00 C +ATOM 392 H PHE L 98 21.581 16.150 52.604 1.00 0.00 H +ATOM 393 HA PHE L 98 19.316 14.831 52.286 1.00 0.00 H +ATOM 394 HB2 PHE L 98 20.872 16.204 50.367 1.00 0.00 H +ATOM 395 HB3 PHE L 98 19.603 15.408 49.935 1.00 0.00 H +ATOM 396 HD1 PHE L 98 17.346 16.198 50.710 1.00 0.00 H +ATOM 397 HD2 PHE L 98 20.685 18.406 51.247 1.00 0.00 H +ATOM 398 HE1 PHE L 98 16.042 18.084 51.136 1.00 0.00 H +ATOM 399 HE2 PHE L 98 19.374 20.276 51.676 1.00 0.00 H +ATOM 400 HZ PHE L 98 17.058 20.115 51.621 1.00 0.00 H +TER 401 PHE L 98 +ATOM 401 N HIS H 32 11.992 31.978 62.824 1.00 0.00 N +ATOM 402 CA HIS H 32 12.510 30.799 62.118 1.00 0.00 C +ATOM 403 C HIS H 32 13.969 30.933 61.705 1.00 0.00 C +ATOM 404 O HIS H 32 14.508 32.038 61.597 1.00 0.00 O +ATOM 405 CB HIS H 32 11.803 30.499 60.796 1.00 0.00 C +ATOM 406 CG HIS H 32 10.289 30.528 60.746 1.00 0.00 C +ATOM 407 ND1 HIS H 32 9.441 29.527 60.562 1.00 0.00 N +ATOM 408 CD2 HIS H 32 9.552 31.675 60.845 1.00 0.00 C +ATOM 409 CE1 HIS H 32 8.232 30.027 60.544 1.00 0.00 C +ATOM 410 NE2 HIS H 32 8.314 31.322 60.713 1.00 0.00 N +ATOM 411 H HIS H 32 12.305 32.725 62.535 1.00 0.00 H +ATOM 412 HA HIS H 32 12.366 30.101 62.776 1.00 0.00 H +ATOM 413 HB2 HIS H 32 12.129 31.134 60.139 1.00 0.00 H +ATOM 414 HB3 HIS H 32 12.088 29.619 60.505 1.00 0.00 H +ATOM 415 HD1 HIS H 32 9.648 28.697 60.471 1.00 0.00 H +ATOM 416 HD2 HIS H 32 9.875 32.536 60.980 1.00 0.00 H +ATOM 417 HE1 HIS H 32 7.446 29.543 60.430 1.00 0.00 H +ATOM 418 HE2 HIS H 32 7.643 31.860 60.733 1.00 0.00 H +ATOM 419 N VAL H 33 14.608 29.786 61.428 1.00 0.00 N +ATOM 420 CA VAL H 33 15.965 29.783 60.888 1.00 0.00 C +ATOM 421 C VAL H 33 15.966 29.831 59.353 1.00 0.00 C +ATOM 422 O VAL H 33 14.944 29.581 58.710 1.00 0.00 O +ATOM 423 CB VAL H 33 16.737 28.525 61.360 1.00 0.00 C +ATOM 424 CG1 VAL H 33 16.853 28.571 62.865 1.00 0.00 C +ATOM 425 CG2 VAL H 33 16.039 27.250 60.938 1.00 0.00 C +ATOM 426 H VAL H 33 14.269 29.005 61.547 1.00 0.00 H +ATOM 427 HA VAL H 33 16.406 30.580 61.221 1.00 0.00 H +ATOM 428 HB VAL H 33 17.615 28.525 60.949 1.00 0.00 H +ATOM 429 HG11 VAL H 33 17.335 27.789 63.177 1.00 0.00 H +ATOM 430 HG12 VAL H 33 17.333 29.372 63.128 1.00 0.00 H +ATOM 431 HG13 VAL H 33 15.966 28.582 63.258 1.00 0.00 H +ATOM 432 HG21 VAL H 33 16.547 26.485 61.249 1.00 0.00 H +ATOM 433 HG22 VAL H 33 15.149 27.225 61.324 1.00 0.00 H +ATOM 434 HG23 VAL H 33 15.972 27.222 59.971 1.00 0.00 H +ATOM 435 N ILE H 34 17.096 30.197 58.735 1.00 0.00 N +ATOM 436 CA ILE H 34 17.226 30.215 57.283 1.00 0.00 C +ATOM 437 C ILE H 34 18.340 29.257 56.901 1.00 0.00 C +ATOM 438 O ILE H 34 19.481 29.432 57.322 1.00 0.00 O +ATOM 439 CB ILE H 34 17.564 31.652 56.763 1.00 0.00 C +ATOM 440 CG1 ILE H 34 16.397 32.615 57.038 1.00 0.00 C +ATOM 441 CG2 ILE H 34 17.878 31.599 55.256 1.00 0.00 C +ATOM 442 CD1 ILE H 34 15.072 32.353 56.286 1.00 0.00 C +ATOM 443 H ILE H 34 17.807 30.441 59.152 1.00 0.00 H +ATOM 444 HA ILE H 34 16.385 29.947 56.880 1.00 0.00 H +ATOM 445 HB ILE H 34 18.344 31.982 57.236 1.00 0.00 H +ATOM 446 HG12 ILE H 34 16.211 32.598 57.990 1.00 0.00 H +ATOM 447 HG13 ILE H 34 16.692 33.514 56.823 1.00 0.00 H +ATOM 448 HG21 ILE H 34 18.087 32.491 54.937 1.00 0.00 H +ATOM 449 HG22 ILE H 34 18.638 31.016 55.104 1.00 0.00 H +ATOM 450 HG23 ILE H 34 17.107 31.257 54.776 1.00 0.00 H +ATOM 451 HD11 ILE H 34 14.417 33.022 56.541 1.00 0.00 H +ATOM 452 HD12 ILE H 34 15.227 32.401 55.330 1.00 0.00 H +ATOM 453 HD13 ILE H 34 14.739 31.471 56.515 1.00 0.00 H +ATOM 454 N HIS H 35 18.009 28.230 56.116 1.00 0.00 N +ATOM 455 CA HIS H 35 18.999 27.276 55.625 1.00 0.00 C +ATOM 456 C HIS H 35 19.477 27.605 54.218 1.00 0.00 C +ATOM 457 O HIS H 35 18.730 28.142 53.404 1.00 0.00 O +ATOM 458 CB HIS H 35 18.446 25.871 55.556 1.00 0.00 C +ATOM 459 CG HIS H 35 17.872 25.362 56.858 1.00 0.00 C +ATOM 460 ND1 HIS H 35 16.710 25.690 57.401 1.00 0.00 N +ATOM 461 CD2 HIS H 35 18.482 24.445 57.671 1.00 0.00 C +ATOM 462 CE1 HIS H 35 16.596 25.006 58.510 1.00 0.00 C +ATOM 463 NE2 HIS H 35 17.662 24.263 58.663 1.00 0.00 N +ATOM 464 H HIS H 35 17.206 28.069 55.855 1.00 0.00 H +ATOM 465 HA HIS H 35 19.730 27.336 56.260 1.00 0.00 H +ATOM 466 HB2 HIS H 35 17.755 25.840 54.876 1.00 0.00 H +ATOM 467 HB3 HIS H 35 19.152 25.271 55.270 1.00 0.00 H +ATOM 468 HD1 HIS H 35 16.138 26.248 57.084 1.00 0.00 H +ATOM 469 HD2 HIS H 35 19.308 24.038 57.541 1.00 0.00 H +ATOM 470 HE1 HIS H 35 15.874 25.042 59.095 1.00 0.00 H +ATOM 471 HE2 HIS H 35 17.800 23.731 59.324 1.00 0.00 H +ATOM 472 N TRP H 36 20.723 27.282 53.880 1.00 0.00 N +ATOM 473 CA TRP H 36 21.199 27.502 52.534 1.00 0.00 C +ATOM 474 C TRP H 36 21.556 26.112 52.027 1.00 0.00 C +ATOM 475 O TRP H 36 22.124 25.272 52.724 1.00 0.00 O +ATOM 476 CB TRP H 36 22.396 28.452 52.565 1.00 0.00 C +ATOM 477 CG TRP H 36 22.033 29.884 52.977 1.00 0.00 C +ATOM 478 CD1 TRP H 36 22.023 30.266 54.297 1.00 0.00 C +ATOM 479 CD2 TRP H 36 21.714 30.928 52.134 1.00 0.00 C +ATOM 480 NE1 TRP H 36 21.707 31.541 54.299 1.00 0.00 N +ATOM 481 CE2 TRP H 36 21.518 31.979 53.046 1.00 0.00 C +ATOM 482 CE3 TRP H 36 21.566 31.153 50.759 1.00 0.00 C +ATOM 483 CZ2 TRP H 36 21.178 33.257 52.604 1.00 0.00 C +ATOM 484 CZ3 TRP H 36 21.226 32.434 50.314 1.00 0.00 C +ATOM 485 CH2 TRP H 36 21.037 33.473 51.229 1.00 0.00 C +ATOM 486 H TRP H 36 21.300 26.937 54.417 1.00 0.00 H +ATOM 487 HA TRP H 36 20.549 27.922 51.949 1.00 0.00 H +ATOM 488 HB2 TRP H 36 23.059 28.104 53.182 1.00 0.00 H +ATOM 489 HB3 TRP H 36 22.807 28.471 51.687 1.00 0.00 H +ATOM 490 HD1 TRP H 36 22.203 29.732 55.037 1.00 0.00 H +ATOM 491 HE1 TRP H 36 21.632 32.027 55.005 1.00 0.00 H +ATOM 492 HE3 TRP H 36 21.692 30.460 50.151 1.00 0.00 H +ATOM 493 HZ2 TRP H 36 21.048 33.950 53.210 1.00 0.00 H +ATOM 494 HZ3 TRP H 36 21.125 32.596 49.404 1.00 0.00 H +ATOM 495 HH2 TRP H 36 20.814 34.321 50.919 1.00 0.00 H +ATOM 496 N VAL H 37 21.101 25.843 50.801 1.00 0.00 N +ATOM 497 CA VAL H 37 21.234 24.548 50.143 1.00 0.00 C +ATOM 498 C VAL H 37 21.947 24.773 48.813 1.00 0.00 C +ATOM 499 O VAL H 37 21.847 25.831 48.190 1.00 0.00 O +ATOM 500 CB VAL H 37 19.804 23.931 49.945 1.00 0.00 C +ATOM 501 CG1 VAL H 37 19.824 22.617 49.176 1.00 0.00 C +ATOM 502 CG2 VAL H 37 19.234 23.583 51.319 1.00 0.00 C +ATOM 503 H VAL H 37 20.695 26.428 50.318 1.00 0.00 H +ATOM 504 HA VAL H 37 21.753 23.924 50.674 1.00 0.00 H +ATOM 505 HB VAL H 37 19.285 24.588 49.455 1.00 0.00 H +ATOM 506 HG11 VAL H 37 18.918 22.282 49.083 1.00 0.00 H +ATOM 507 HG12 VAL H 37 20.206 22.762 48.296 1.00 0.00 H +ATOM 508 HG13 VAL H 37 20.360 21.968 49.658 1.00 0.00 H +ATOM 509 HG21 VAL H 37 18.349 23.200 51.215 1.00 0.00 H +ATOM 510 HG22 VAL H 37 19.814 22.941 51.757 1.00 0.00 H +ATOM 511 HG23 VAL H 37 19.176 24.387 51.859 1.00 0.00 H +ATOM 512 N LEU H 45 20.777 17.897 46.128 1.00 0.00 N +ATOM 513 CA LEU H 45 20.675 19.077 46.963 1.00 0.00 C +ATOM 514 C LEU H 45 21.647 18.824 48.106 1.00 0.00 C +ATOM 515 O LEU H 45 21.765 17.693 48.586 1.00 0.00 O +ATOM 516 CB LEU H 45 19.245 19.206 47.465 1.00 0.00 C +ATOM 517 CG LEU H 45 18.129 19.472 46.453 1.00 0.00 C +ATOM 518 CD1 LEU H 45 16.785 19.260 47.098 1.00 0.00 C +ATOM 519 CD2 LEU H 45 18.246 20.880 45.933 1.00 0.00 C +ATOM 520 H LEU H 45 20.465 17.185 46.495 1.00 0.00 H +ATOM 521 HA LEU H 45 20.888 19.901 46.498 1.00 0.00 H +ATOM 522 HB2 LEU H 45 19.025 18.388 47.937 1.00 0.00 H +ATOM 523 HB3 LEU H 45 19.227 19.923 48.118 1.00 0.00 H +ATOM 524 HG LEU H 45 18.214 18.853 45.711 1.00 0.00 H +ATOM 525 HD11 LEU H 45 16.084 19.431 46.450 1.00 0.00 H +ATOM 526 HD12 LEU H 45 16.718 18.345 47.413 1.00 0.00 H +ATOM 527 HD13 LEU H 45 16.686 19.868 47.848 1.00 0.00 H +ATOM 528 HD21 LEU H 45 17.538 21.048 45.291 1.00 0.00 H +ATOM 529 HD22 LEU H 45 18.168 21.505 46.671 1.00 0.00 H +ATOM 530 HD23 LEU H 45 19.107 20.995 45.501 1.00 0.00 H +ATOM 531 N GLU H 46 22.377 19.848 48.546 1.00 0.00 N +ATOM 532 CA GLU H 46 23.352 19.675 49.607 1.00 0.00 C +ATOM 533 C GLU H 46 23.203 20.777 50.653 1.00 0.00 C +ATOM 534 O GLU H 46 23.255 21.959 50.325 1.00 0.00 O +ATOM 535 CB GLU H 46 24.744 19.668 48.949 1.00 0.00 C +ATOM 536 CG GLU H 46 25.945 19.648 49.896 1.00 0.00 C +ATOM 537 CD GLU H 46 27.304 19.339 49.267 1.00 0.00 C +ATOM 538 OE1 GLU H 46 27.674 19.930 48.247 1.00 0.00 O +ATOM 539 OE2 GLU H 46 28.002 18.496 49.832 1.00 0.00 O +ATOM 540 H GLU H 46 22.319 20.650 48.240 1.00 0.00 H +ATOM 541 HA GLU H 46 23.217 18.839 50.080 1.00 0.00 H +ATOM 542 HB2 GLU H 46 24.802 18.893 48.369 1.00 0.00 H +ATOM 543 HB3 GLU H 46 24.816 20.452 48.383 1.00 0.00 H +ATOM 544 HG2 GLU H 46 26.002 20.512 50.333 1.00 0.00 H +ATOM 545 HG3 GLU H 46 25.775 18.991 50.589 1.00 0.00 H +ATOM 546 N TRP H 47 22.979 20.406 51.924 1.00 0.00 N +ATOM 547 CA TRP H 47 22.838 21.363 53.020 1.00 0.00 C +ATOM 548 C TRP H 47 24.176 21.998 53.411 1.00 0.00 C +ATOM 549 O TRP H 47 25.178 21.347 53.692 1.00 0.00 O +ATOM 550 CB TRP H 47 22.195 20.637 54.214 1.00 0.00 C +ATOM 551 CG TRP H 47 22.013 21.496 55.459 1.00 0.00 C +ATOM 552 CD1 TRP H 47 20.975 22.379 55.577 1.00 0.00 C +ATOM 553 CD2 TRP H 47 22.841 21.503 56.550 1.00 0.00 C +ATOM 554 NE1 TRP H 47 21.152 22.954 56.738 1.00 0.00 N +ATOM 555 CE2 TRP H 47 22.238 22.471 57.352 1.00 0.00 C +ATOM 556 CE3 TRP H 47 23.997 20.852 56.977 1.00 0.00 C +ATOM 557 CZ2 TRP H 47 22.777 22.805 58.596 1.00 0.00 C +ATOM 558 CZ3 TRP H 47 24.543 21.184 58.219 1.00 0.00 C +ATOM 559 CH2 TRP H 47 23.935 22.151 59.024 1.00 0.00 C +ATOM 560 H TRP H 47 22.905 19.585 52.169 1.00 0.00 H +ATOM 561 HA TRP H 47 22.271 22.095 52.730 1.00 0.00 H +ATOM 562 HB2 TRP H 47 21.329 20.297 53.941 1.00 0.00 H +ATOM 563 HB3 TRP H 47 22.742 19.869 54.443 1.00 0.00 H +ATOM 564 HD1 TRP H 47 20.292 22.536 54.965 1.00 0.00 H +ATOM 565 HE1 TRP H 47 20.638 23.562 57.064 1.00 0.00 H +ATOM 566 HE3 TRP H 47 24.399 20.206 56.443 1.00 0.00 H +ATOM 567 HZ2 TRP H 47 22.373 23.451 59.130 1.00 0.00 H +ATOM 568 HZ3 TRP H 47 25.316 20.759 58.512 1.00 0.00 H +ATOM 569 HH2 TRP H 47 24.304 22.361 59.851 1.00 0.00 H +ATOM 570 N ILE H 48 24.168 23.326 53.419 1.00 0.00 N +ATOM 571 CA ILE H 48 25.341 24.139 53.699 1.00 0.00 C +ATOM 572 C ILE H 48 25.327 24.519 55.175 1.00 0.00 C +ATOM 573 O ILE H 48 26.301 24.301 55.896 1.00 0.00 O +ATOM 574 CB ILE H 48 25.296 25.397 52.773 1.00 0.00 C +ATOM 575 CG1 ILE H 48 25.368 24.948 51.331 1.00 0.00 C +ATOM 576 CG2 ILE H 48 26.433 26.355 53.075 1.00 0.00 C +ATOM 577 CD1 ILE H 48 25.218 26.109 50.339 1.00 0.00 C +ATOM 578 H ILE H 48 23.462 23.789 53.257 1.00 0.00 H +ATOM 579 HA ILE H 48 26.163 23.657 53.520 1.00 0.00 H +ATOM 580 HB ILE H 48 24.465 25.870 52.936 1.00 0.00 H +ATOM 581 HG12 ILE H 48 26.216 24.504 51.177 1.00 0.00 H +ATOM 582 HG13 ILE H 48 24.671 24.294 51.165 1.00 0.00 H +ATOM 583 HG21 ILE H 48 26.375 27.122 52.484 1.00 0.00 H +ATOM 584 HG22 ILE H 48 26.371 26.651 53.996 1.00 0.00 H +ATOM 585 HG23 ILE H 48 27.281 25.905 52.938 1.00 0.00 H +ATOM 586 HD11 ILE H 48 25.271 25.769 49.432 1.00 0.00 H +ATOM 587 HD12 ILE H 48 24.359 26.540 50.472 1.00 0.00 H +ATOM 588 HD13 ILE H 48 25.929 26.753 50.484 1.00 0.00 H +ATOM 589 N GLY H 49 24.212 25.092 55.630 1.00 0.00 N +ATOM 590 CA GLY H 49 24.096 25.500 57.013 1.00 0.00 C +ATOM 591 C GLY H 49 22.934 26.442 57.243 1.00 0.00 C +ATOM 592 O GLY H 49 22.271 26.892 56.302 1.00 0.00 O +ATOM 593 H GLY H 49 23.517 25.250 55.149 1.00 0.00 H +ATOM 594 HA2 GLY H 49 23.987 24.714 57.571 1.00 0.00 H +ATOM 595 HA3 GLY H 49 24.919 25.932 57.290 1.00 0.00 H +ATOM 596 N TYR H 50 22.698 26.739 58.527 1.00 0.00 N +ATOM 597 CA TYR H 50 21.659 27.686 58.882 1.00 0.00 C +ATOM 598 C TYR H 50 22.072 28.724 59.915 1.00 0.00 C +ATOM 599 O TYR H 50 23.048 28.560 60.647 1.00 0.00 O +ATOM 600 CB TYR H 50 20.400 26.927 59.379 1.00 0.00 C +ATOM 601 CG TYR H 50 20.349 26.291 60.765 1.00 0.00 C +ATOM 602 CD1 TYR H 50 20.151 27.100 61.894 1.00 0.00 C +ATOM 603 CD2 TYR H 50 20.463 24.902 60.919 1.00 0.00 C +ATOM 604 CE1 TYR H 50 20.069 26.543 63.169 1.00 0.00 C +ATOM 605 CE2 TYR H 50 20.377 24.333 62.200 1.00 0.00 C +ATOM 606 CZ TYR H 50 20.182 25.161 63.316 1.00 0.00 C +ATOM 607 OH TYR H 50 20.115 24.621 64.587 1.00 0.00 O +ATOM 608 H TYR H 50 23.127 26.403 59.193 1.00 0.00 H +ATOM 609 HA TYR H 50 21.469 28.181 58.070 1.00 0.00 H +ATOM 610 HB2 TYR H 50 19.657 27.548 59.326 1.00 0.00 H +ATOM 611 HB3 TYR H 50 20.225 26.220 58.738 1.00 0.00 H +ATOM 612 HD1 TYR H 50 20.073 28.021 61.790 1.00 0.00 H +ATOM 613 HD2 TYR H 50 20.595 24.359 60.175 1.00 0.00 H +ATOM 614 HE1 TYR H 50 19.940 27.086 63.913 1.00 0.00 H +ATOM 615 HE2 TYR H 50 20.449 23.412 62.308 1.00 0.00 H +ATOM 616 HH TYR H 50 20.647 23.973 64.645 1.00 0.00 H +ATOM 617 N LEU H 91 19.991 27.880 47.040 1.00 0.00 N +ATOM 618 CA LEU H 91 18.657 28.094 47.579 1.00 0.00 C +ATOM 619 C LEU H 91 18.595 28.402 49.071 1.00 0.00 C +ATOM 620 O LEU H 91 19.198 27.672 49.849 1.00 0.00 O +ATOM 621 CB LEU H 91 17.826 26.853 47.323 1.00 0.00 C +ATOM 622 CG LEU H 91 17.573 26.418 45.888 1.00 0.00 C +ATOM 623 CD1 LEU H 91 17.137 24.967 45.851 1.00 0.00 C +ATOM 624 CD2 LEU H 91 16.548 27.349 45.281 1.00 0.00 C +ATOM 625 H LEU H 91 20.345 27.134 47.280 1.00 0.00 H +ATOM 626 HA LEU H 91 18.319 28.882 47.126 1.00 0.00 H +ATOM 627 HB2 LEU H 91 18.255 26.114 47.782 1.00 0.00 H +ATOM 628 HB3 LEU H 91 16.963 26.986 47.745 1.00 0.00 H +ATOM 629 HG LEU H 91 18.386 26.475 45.362 1.00 0.00 H +ATOM 630 HD11 LEU H 91 16.978 24.700 44.932 1.00 0.00 H +ATOM 631 HD12 LEU H 91 17.833 24.410 46.234 1.00 0.00 H +ATOM 632 HD13 LEU H 91 16.320 24.861 46.364 1.00 0.00 H +ATOM 633 HD21 LEU H 91 16.374 27.086 44.364 1.00 0.00 H +ATOM 634 HD22 LEU H 91 15.725 27.302 45.792 1.00 0.00 H +ATOM 635 HD23 LEU H 91 16.886 28.258 45.297 1.00 0.00 H +ATOM 636 N CYS H 92 17.929 29.469 49.540 1.00 0.00 N +ATOM 637 CA CYS H 92 17.697 29.617 50.978 1.00 0.00 C +ATOM 638 C CYS H 92 16.315 29.069 51.305 1.00 0.00 C +ATOM 639 O CYS H 92 15.431 29.095 50.460 1.00 0.00 O +ATOM 640 CB CYS H 92 17.772 31.075 51.425 1.00 0.00 C +ATOM 641 SG CYS H 92 16.626 32.231 50.645 1.00 0.00 S +ATOM 642 H CYS H 92 17.612 30.102 49.052 1.00 0.00 H +ATOM 643 HA CYS H 92 18.390 29.128 51.448 1.00 0.00 H +ATOM 644 HB2 CYS H 92 17.624 31.105 52.383 1.00 0.00 H +ATOM 645 HB3 CYS H 92 18.675 31.393 51.267 1.00 0.00 H +ATOM 646 N LYS H 93 16.093 28.527 52.507 1.00 0.00 N +ATOM 647 CA LYS H 93 14.811 27.967 52.926 1.00 0.00 C +ATOM 648 C LYS H 93 14.449 28.464 54.321 1.00 0.00 C +ATOM 649 O LYS H 93 15.332 28.749 55.118 1.00 0.00 O +ATOM 650 CB LYS H 93 14.896 26.442 52.952 1.00 0.00 C +ATOM 651 CG LYS H 93 13.622 25.801 53.451 1.00 0.00 C +ATOM 652 CD LYS H 93 13.793 24.370 53.841 1.00 0.00 C +ATOM 653 CE LYS H 93 12.645 24.090 54.774 1.00 0.00 C +ATOM 654 NZ LYS H 93 12.167 22.728 54.670 1.00 0.00 N +ATOM 655 H LYS H 93 16.701 28.475 53.113 1.00 0.00 H +ATOM 656 HA LYS H 93 14.130 28.249 52.295 1.00 0.00 H +ATOM 657 HB2 LYS H 93 15.090 26.116 52.059 1.00 0.00 H +ATOM 658 HB3 LYS H 93 15.635 26.172 53.520 1.00 0.00 H +ATOM 659 HG2 LYS H 93 13.294 26.301 54.215 1.00 0.00 H +ATOM 660 HG3 LYS H 93 12.944 25.862 52.760 1.00 0.00 H +ATOM 661 HD2 LYS H 93 13.767 23.788 53.066 1.00 0.00 H +ATOM 662 HD3 LYS H 93 14.646 24.223 54.278 1.00 0.00 H +ATOM 663 HE2 LYS H 93 12.924 24.263 55.687 1.00 0.00 H +ATOM 664 HE3 LYS H 93 11.917 24.701 54.579 1.00 0.00 H +ATOM 665 HZ1 LYS H 93 11.279 22.719 54.730 1.00 0.00 H +ATOM 666 HZ2 LYS H 93 12.414 22.385 53.887 1.00 0.00 H +ATOM 667 HZ3 LYS H 93 12.513 22.240 55.329 1.00 0.00 H +ATOM 668 N ARG H 94 13.159 28.578 54.639 1.00 0.00 N +ATOM 669 CA ARG H 94 12.698 28.923 55.971 1.00 0.00 C +ATOM 670 C ARG H 94 12.423 27.621 56.723 1.00 0.00 C +ATOM 671 O ARG H 94 11.638 26.805 56.237 1.00 0.00 O +ATOM 672 CB ARG H 94 11.426 29.744 55.852 1.00 0.00 C +ATOM 673 CG ARG H 94 11.003 30.377 57.166 1.00 0.00 C +ATOM 674 CD ARG H 94 9.613 30.990 57.086 1.00 0.00 C +ATOM 675 NE ARG H 94 8.541 30.008 57.106 1.00 0.00 N +ATOM 676 CZ ARG H 94 7.254 30.364 57.268 1.00 0.00 C +ATOM 677 NH1 ARG H 94 6.875 31.639 57.427 1.00 0.00 N +ATOM 678 NH2 ARG H 94 6.321 29.415 57.280 1.00 0.00 N +ATOM 679 H ARG H 94 12.522 28.454 54.074 1.00 0.00 H +ATOM 680 HA ARG H 94 13.362 29.444 56.449 1.00 0.00 H +ATOM 681 HB2 ARG H 94 11.558 30.441 55.191 1.00 0.00 H +ATOM 682 HB3 ARG H 94 10.710 29.176 55.527 1.00 0.00 H +ATOM 683 HG2 ARG H 94 11.019 29.706 57.867 1.00 0.00 H +ATOM 684 HG3 ARG H 94 11.643 31.062 57.414 1.00 0.00 H +ATOM 685 HD2 ARG H 94 9.495 31.602 57.829 1.00 0.00 H +ATOM 686 HD3 ARG H 94 9.546 31.515 56.273 1.00 0.00 H +ATOM 687 HE ARG H 94 8.735 29.176 57.012 1.00 0.00 H +ATOM 688 HH11 ARG H 94 7.464 32.266 57.428 1.00 0.00 H +ATOM 689 HH12 ARG H 94 6.043 31.831 57.528 1.00 0.00 H +ATOM 690 HH21 ARG H 94 6.545 28.590 57.185 1.00 0.00 H +ATOM 691 HH22 ARG H 94 5.494 29.627 57.383 1.00 0.00 H +ATOM 692 N GLY H 95 13.042 27.419 57.898 1.00 0.00 N +ATOM 693 CA GLY H 95 12.881 26.230 58.738 1.00 0.00 C +ATOM 694 C GLY H 95 11.430 25.839 59.013 1.00 0.00 C +ATOM 695 O GLY H 95 10.626 26.634 59.507 1.00 0.00 O +ATOM 696 H GLY H 95 13.585 27.994 58.235 1.00 0.00 H +ATOM 697 HA2 GLY H 95 13.330 25.483 58.311 1.00 0.00 H +ATOM 698 HA3 GLY H 95 13.329 26.383 59.585 1.00 0.00 H +ATOM 699 N TYR H 96 11.130 24.585 58.648 1.00 0.00 N +ATOM 700 CA TYR H 96 9.786 24.026 58.717 1.00 0.00 C +ATOM 701 C TYR H 96 9.453 23.022 59.817 1.00 0.00 C +ATOM 702 O TYR H 96 9.719 21.818 59.718 1.00 0.00 O +ATOM 703 CB TYR H 96 9.460 23.364 57.389 1.00 0.00 C +ATOM 704 H TYR H 96 11.717 24.032 58.349 1.00 0.00 H +ATOM 705 HA TYR H 96 9.250 24.804 58.937 1.00 0.00 H +ATOM 706 N TYR H 97 8.808 23.564 60.860 1.00 0.00 N +ATOM 707 CA TYR H 97 8.362 22.801 62.023 1.00 0.00 C +ATOM 708 C TYR H 97 6.832 22.722 62.157 1.00 0.00 C +ATOM 709 O TYR H 97 6.225 23.435 62.961 1.00 0.00 O +ATOM 710 CB TYR H 97 8.977 23.439 63.273 1.00 0.00 C +ATOM 711 H TYR H 97 8.617 24.401 60.907 1.00 0.00 H +ATOM 712 HA TYR H 97 8.660 21.884 61.913 1.00 0.00 H +ATOM 713 N ASP H 101 5.567 25.301 53.060 1.00 0.00 N +ATOM 714 CA ASP H 101 6.994 25.329 53.348 1.00 0.00 C +ATOM 715 C ASP H 101 7.645 26.228 52.300 1.00 0.00 C +ATOM 716 O ASP H 101 7.574 25.960 51.095 1.00 0.00 O +ATOM 717 CB ASP H 101 7.553 23.900 53.273 1.00 0.00 C +ATOM 718 CG ASP H 101 8.980 23.693 53.774 1.00 0.00 C +ATOM 719 OD1 ASP H 101 9.567 24.615 54.348 1.00 0.00 O +ATOM 720 OD2 ASP H 101 9.497 22.587 53.596 1.00 0.00 O +ATOM 721 H ASP H 101 5.370 24.907 52.321 1.00 0.00 H +ATOM 722 HA ASP H 101 7.175 25.672 54.237 1.00 0.00 H +ATOM 723 HB2 ASP H 101 6.966 23.319 53.782 1.00 0.00 H +ATOM 724 HB3 ASP H 101 7.511 23.607 52.349 1.00 0.00 H +ATOM 725 N TYR H 102 8.298 27.298 52.761 1.00 0.00 N +ATOM 726 CA TYR H 102 8.826 28.282 51.840 1.00 0.00 C +ATOM 727 C TYR H 102 10.324 28.266 51.590 1.00 0.00 C +ATOM 728 O TYR H 102 11.157 28.230 52.493 1.00 0.00 O +ATOM 729 CB TYR H 102 8.424 29.666 52.318 1.00 0.00 C +ATOM 730 CG TYR H 102 6.926 29.861 52.499 1.00 0.00 C +ATOM 731 CD1 TYR H 102 6.319 29.448 53.691 1.00 0.00 C +ATOM 732 CD2 TYR H 102 6.165 30.484 51.504 1.00 0.00 C +ATOM 733 CE1 TYR H 102 4.955 29.660 53.896 1.00 0.00 C +ATOM 734 CE2 TYR H 102 4.798 30.699 51.708 1.00 0.00 C +ATOM 735 CZ TYR H 102 4.202 30.289 52.904 1.00 0.00 C +ATOM 736 OH TYR H 102 2.859 30.524 53.130 1.00 0.00 O +ATOM 737 H TYR H 102 8.440 27.464 53.593 1.00 0.00 H +ATOM 738 HA TYR H 102 8.438 28.041 50.984 1.00 0.00 H +ATOM 739 HB2 TYR H 102 8.866 29.845 53.163 1.00 0.00 H +ATOM 740 HB3 TYR H 102 8.750 30.322 51.682 1.00 0.00 H +ATOM 741 HD1 TYR H 102 6.827 29.031 54.349 1.00 0.00 H +ATOM 742 HD2 TYR H 102 6.567 30.754 50.710 1.00 0.00 H +ATOM 743 HE1 TYR H 102 4.551 29.384 54.687 1.00 0.00 H +ATOM 744 HE2 TYR H 102 4.287 31.113 51.050 1.00 0.00 H +ATOM 745 HH TYR H 102 2.628 30.160 53.851 1.00 0.00 H +ATOM 746 N TRP H 103 10.633 28.268 50.293 1.00 0.00 N +ATOM 747 CA TRP H 103 11.999 28.333 49.795 1.00 0.00 C +ATOM 748 C TRP H 103 12.159 29.571 48.924 1.00 0.00 C +ATOM 749 O TRP H 103 11.199 30.129 48.393 1.00 0.00 O +ATOM 750 CB TRP H 103 12.352 27.142 48.920 1.00 0.00 C +ATOM 751 CG TRP H 103 12.343 25.757 49.548 1.00 0.00 C +ATOM 752 CD1 TRP H 103 11.188 25.149 49.969 1.00 0.00 C +ATOM 753 CD2 TRP H 103 13.443 24.956 49.696 1.00 0.00 C +ATOM 754 NE1 TRP H 103 11.549 23.955 50.366 1.00 0.00 N +ATOM 755 CE2 TRP H 103 12.875 23.788 50.224 1.00 0.00 C +ATOM 756 CE3 TRP H 103 14.816 25.033 49.452 1.00 0.00 C +ATOM 757 CZ2 TRP H 103 13.676 22.680 50.521 1.00 0.00 C +ATOM 758 CZ3 TRP H 103 15.608 23.920 49.746 1.00 0.00 C +ATOM 759 CH2 TRP H 103 15.049 22.757 50.280 1.00 0.00 C +ATOM 760 H TRP H 103 10.041 28.231 49.670 1.00 0.00 H +ATOM 761 HA TRP H 103 12.579 28.348 50.572 1.00 0.00 H +ATOM 762 HB2 TRP H 103 11.735 27.131 48.172 1.00 0.00 H +ATOM 763 HB3 TRP H 103 13.237 27.295 48.555 1.00 0.00 H +ATOM 764 HD1 TRP H 103 10.330 25.509 49.972 1.00 0.00 H +ATOM 765 HE1 TRP H 103 11.011 23.359 50.675 1.00 0.00 H +ATOM 766 HE3 TRP H 103 15.194 25.807 49.102 1.00 0.00 H +ATOM 767 HZ2 TRP H 103 13.300 21.905 50.873 1.00 0.00 H +ATOM 768 HZ3 TRP H 103 16.523 23.954 49.583 1.00 0.00 H +ATOM 769 HH2 TRP H 103 15.594 22.030 50.476 1.00 0.00 H +TER 770 TRP H 103 +END diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.ply b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.ply new file mode 100644 index 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-3.35866 0.481583 -0.875917 -0.0291207 0.999874 +19.296 22.0175 54.9027 2.31047 0 -0.9 -0.925788 -0.280194 -0.253787 -0.128395 +11.7075 23.5865 59.7467 1.75144 0 -1.3 0.773481 -0.500098 0.389395 0.99975 +12.2361 14.9523 57.5476 1.46176 0 -0.793595 -0.281142 0.959638 0.00734527 0.736346 +12.6219 16.1284 55.221 1.44527 0 -0.946935 -0.436328 0.379536 0.815825 0.999871 +16.8704 23.114 60.6084 0.678857 0.428687 -3.34079 -0.548408 0.322951 0.771331 0.999917 +16.868 24.5592 54.8548 2.32314 0 -3.2 -0.00455349 -0.972564 -0.232593 0.42439 +16.4485 19.0025 54.7514 1.82536 0 3.8 0.10654 0.994308 0.000161119 0.999792 +10.6565 22.0397 58.0289 -1.57497 -0.476096 -1.3 0.586531 -0.797047 0.143864 0.999792 +12.348 24.694 59.948 2.76904 0 -0.4 0.350181 -0.735327 0.580231 0.999885 +18.8904 22.5065 56.3312 2.3765 0 -2.08811 -0.819536 -0.169189 -0.547482 0.999831 +16.0709 22.2049 61.9095 0.7768 0 -4.5 -0.517216 0.77416 0.364917 -0.9999 +13.469 21.981 55.692 5.72944 0.496429 -3.9 0.782898 -0.411045 0.467025 -0.414797 +11.4269 16.514 62.1444 0.620242 0 -1.3 -0.541132 0.782829 0.307172 -0.999895 +8.692 21.5606 63.4189 0.735713 0 -1.3 0.587331 -0.7612 0.274985 0.999912 +15.5024 21.1189 59.5389 2.25707 0.150933 -4.5 -0.873284 -0.0892217 -0.478973 -0.186713 +13.49 16.0475 58.0817 1.04438 0 -1.3 -0.578544 0.778717 -0.242668 0.446289 +10.8076 15.4966 59.0374 0.773535 0 -2.86081 -0.0378135 0.929936 -0.365773 -0.0512459 +15.5184 19.0539 60.3724 1.22758 0 -1.3 -0.876021 -0.00425808 -0.482255 0.999894 +11.0128 15.7782 55.5588 1.00492 0 3.02269 0.328079 0.628526 0.705208 0.829485 +17.5846 20.8841 57.1613 2.67896 0 -4.5 -0.567004 0.345852 -0.747591 0.159373 +14.6692 24.3621 58.7721 2.11612 0 -2.91313 -0.384758 -0.86448 0.323474 0.126748 +18.8864 20.3722 53.0689 1.91985 0 2.8 -0.389429 0.366798 0.844869 0.999925 +18.7725 20.1388 56.0728 2.27462 0 -4.5 -0.633974 0.116667 -0.764504 0.999871 +13.582 19.811 55.0715 2.78885 -0.160704 2.53611 0.550223 0.70614 0.445669 -0.143161 +13.1042 15.7151 56.1357 1.39209 0 3.48452 -0.441068 0.826923 0.348794 0.999799 +16.0849 19.2461 53.3824 1.72138 0 2.8 -0.212598 0.902675 0.374138 -0.0452965 +13.7056 20.3448 52.1099 1.60102 0 -1.17996 0.66322 0.317742 0.677628 0.999867 +14.0229 23.3491 55.6783 3.42822 0 -3.9 0.59432 -0.651617 0.471359 0.432341 +18.6521 23.6472 55.2632 2.44438 0 -2.82933 -0.625117 -0.684171 -0.375684 0.590036 +9.77016 15.3694 57.4932 1.33273 0 -3.2 0.560727 0.769416 0.305914 0.645375 +17.9374 21.6607 52.1319 1.97028 0 3.05196 -0.465232 0.134784 0.874867 0.734156 +13.2734 24.0495 58.2743 2.27708 0.366544 -1.3 0.455002 -0.81499 0.358838 0.24842 +15.2501 23.5112 54.852 2.26454 0 -3.9 0.499942 -0.843892 0.19469 -0.306439 +13.3405 17.2299 62.9013 0.63825 0 -1.3 -0.331826 0.761755 0.556437 -0.417549 +12.7204 17.4722 61.5895 0.53361 0 -1.3 -0.473357 0.87867 -0.0622242 -0.625953 +14.5961 18.0678 62.6021 0.667835 0 -1.3 -0.603796 0.592204 0.533596 -0.99986 +3 82 92 126 +3 92 82 110 +3 126 92 17 +3 126 34 82 +3 110 82 59 +3 92 110 53 +3 92 120 17 +3 126 17 75 +3 126 40 34 +3 82 34 6 +3 59 82 6 +3 110 116 53 +3 53 120 92 +3 17 120 76 +3 75 17 63 +3 75 79 126 +3 40 126 114 +3 53 116 14 +3 120 53 14 +3 70 76 120 +3 17 76 63 +3 63 28 75 +3 75 50 79 +3 79 137 126 +3 126 137 114 +3 116 78 14 +3 87 120 14 +3 76 70 125 +3 52 70 120 +3 63 76 125 +3 28 63 41 +3 75 28 50 +3 138 79 50 +3 79 133 137 +3 114 137 107 +3 78 116 16 +3 78 56 14 +3 87 123 120 +3 56 87 14 +3 70 86 125 +3 25 70 52 +3 123 52 120 +3 125 99 63 +3 41 63 99 +3 28 41 134 +3 50 28 111 +3 79 138 133 +3 138 50 111 +3 133 66 137 +3 107 137 39 +3 16 97 78 +3 97 56 78 +3 87 24 123 +3 56 24 87 +3 70 25 86 +3 125 86 91 +3 125 115 99 +3 41 99 115 +3 41 115 134 +3 111 28 134 +3 71 133 138 +3 105 138 111 +3 133 117 66 +3 137 66 39 +3 107 39 113 +3 97 16 83 +3 24 56 97 +3 123 24 58 +3 25 23 86 +3 91 86 112 +3 128 125 91 +3 115 125 128 +3 115 106 134 +3 111 134 46 +3 117 133 71 +3 138 100 71 +3 105 102 138 +3 105 111 46 +3 7 66 117 +3 66 113 39 +3 113 80 107 +3 141 97 83 +3 97 141 24 +3 24 141 58 +3 86 23 38 +3 86 37 112 +3 128 106 115 +3 106 12 134 +3 134 12 46 +3 117 71 100 +3 100 138 102 +3 8 102 105 +3 66 7 84 +3 117 89 7 +3 113 66 84 +3 15 80 113 +3 107 80 43 +3 83 1 141 +3 141 140 58 +3 37 86 38 +3 37 129 112 +3 128 55 106 +3 60 12 106 +3 46 12 45 +3 117 100 89 +3 100 102 29 +3 102 8 57 +3 84 7 89 +3 113 84 18 +3 80 15 0 +3 73 43 80 +3 43 31 107 +3 140 141 139 +3 140 90 58 +3 37 38 77 +3 129 37 44 +3 112 129 131 +3 55 93 106 +3 12 60 45 +3 106 93 60 +3 89 100 51 +3 29 102 101 +3 100 29 51 +3 8 69 57 +3 102 57 101 +3 27 84 89 +3 0 73 80 +3 73 88 43 +3 31 43 88 +3 139 141 32 +3 118 140 139 +3 49 90 140 +3 90 5 58 +3 64 77 38 +3 44 37 77 +3 27 129 44 +3 131 129 62 +3 131 95 112 +3 45 60 136 +3 60 93 136 +3 129 89 51 +3 29 101 132 +3 51 29 132 +3 69 8 22 +3 69 11 57 +3 101 57 96 +3 129 27 89 +3 88 73 30 +3 65 31 88 +3 72 139 32 +3 118 49 140 +3 139 72 118 +3 49 10 90 +3 121 5 90 +3 64 109 77 +3 67 64 38 +3 77 94 44 +3 27 44 94 +3 129 132 62 +3 62 13 131 +3 36 95 131 +3 45 136 35 +3 93 127 136 +3 51 132 129 +3 96 132 101 +3 22 35 69 +3 136 11 69 +3 96 57 11 +3 119 88 30 +3 65 88 20 +3 72 32 42 +3 118 72 9 +3 10 4 90 +3 48 5 121 +3 4 121 90 +3 130 109 64 +3 94 77 109 +3 48 64 67 +3 94 81 27 +3 132 13 62 +3 13 61 131 +3 127 95 36 +3 136 36 131 +3 35 136 69 +3 22 45 35 +3 136 127 36 +3 104 132 96 +3 11 136 104 +3 11 104 96 +3 119 20 88 +3 20 2 65 +3 42 9 72 +3 4 10 122 +3 64 48 121 +3 4 122 121 +3 130 124 109 +3 130 64 121 +3 109 54 94 +3 81 94 54 +3 61 13 132 +3 104 131 61 +3 104 136 131 +3 132 104 61 +3 20 119 26 +3 3 2 20 +3 21 122 10 +3 122 108 121 +3 124 130 135 +3 124 54 109 +3 130 121 108 +3 33 81 54 +3 26 3 20 +3 122 21 74 +3 19 108 122 +3 130 108 135 +3 124 135 103 +3 124 33 54 +3 81 33 85 +3 74 135 122 +3 108 19 135 +3 135 19 122 +3 103 135 68 +3 124 103 33 +3 85 33 103 +3 74 98 135 +3 68 135 98 +3 68 47 103 +3 103 47 85 diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A_pure.pdb b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A_pure.pdb new file mode 100644 index 0000000000000000000000000000000000000000..65b24e3efc7d2215035040c84d7495cf30a9bb1b --- /dev/null +++ b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A_pure.pdb @@ -0,0 +1,686 @@ +ATOM 1 N TYR L 32 14.312 10.130 62.578 1.00 0.00 N +ATOM 2 CA TYR L 32 14.247 11.523 62.165 1.00 0.00 C +ATOM 3 C TYR L 32 14.707 11.699 60.715 1.00 0.00 C +ATOM 4 O TYR L 32 15.768 12.240 60.379 1.00 0.00 O +ATOM 5 CB TYR L 32 15.104 12.396 63.109 1.00 0.00 C +ATOM 6 CG TYR L 32 14.485 12.598 64.489 1.00 0.00 C +ATOM 7 CD1 TYR L 32 14.719 11.657 65.495 1.00 0.00 C +ATOM 8 CD2 TYR L 32 13.642 13.690 64.742 1.00 0.00 C +ATOM 9 CE1 TYR L 32 14.126 11.804 66.750 1.00 0.00 C +ATOM 10 CE2 TYR L 32 13.045 13.845 66.000 1.00 0.00 C +ATOM 11 CZ TYR L 32 13.284 12.890 66.995 1.00 0.00 C +ATOM 12 OH TYR L 32 12.685 13.001 68.238 1.00 0.00 O +ATOM 13 N ILE L 33 13.829 11.200 59.842 1.00 0.00 N +ATOM 14 CA ILE L 33 14.019 11.296 58.410 1.00 0.00 C +ATOM 15 C ILE L 33 12.763 11.801 57.694 1.00 0.00 C +ATOM 16 O ILE L 33 11.622 11.552 58.083 1.00 0.00 O +ATOM 17 CB ILE L 33 14.457 9.910 57.890 1.00 0.00 C +ATOM 18 CG1 ILE L 33 15.042 10.089 56.487 1.00 0.00 C +ATOM 19 CG2 ILE L 33 13.289 8.925 57.914 1.00 0.00 C +ATOM 20 CD1 ILE L 33 15.466 8.787 55.795 1.00 0.00 C +ATOM 21 N GLY L 34 13.032 12.558 56.631 1.00 0.00 N +ATOM 22 CA GLY L 34 12.020 13.164 55.791 1.00 0.00 C +ATOM 23 C GLY L 34 12.242 12.853 54.311 1.00 0.00 C +ATOM 24 O GLY L 34 13.341 12.504 53.875 1.00 0.00 O +ATOM 25 N TRP L 35 11.166 12.983 53.529 1.00 0.00 N +ATOM 26 CA TRP L 35 11.168 12.698 52.105 1.00 0.00 C +ATOM 27 C TRP L 35 10.498 13.842 51.367 1.00 0.00 C +ATOM 28 O TRP L 35 9.392 14.283 51.676 1.00 0.00 O +ATOM 29 CB TRP L 35 10.425 11.398 51.824 1.00 0.00 C +ATOM 30 CG TRP L 35 11.118 10.156 52.394 1.00 0.00 C +ATOM 31 CD1 TRP L 35 10.799 9.698 53.649 1.00 0.00 C +ATOM 32 CD2 TRP L 35 12.083 9.385 51.779 1.00 0.00 C +ATOM 33 NE1 TRP L 35 11.550 8.648 53.836 1.00 0.00 N +ATOM 34 CE2 TRP L 35 12.325 8.415 52.765 1.00 0.00 C +ATOM 35 CE3 TRP L 35 12.782 9.336 50.562 1.00 0.00 C +ATOM 36 CZ2 TRP L 35 13.258 7.392 52.554 1.00 0.00 C +ATOM 37 CZ3 TRP L 35 13.713 8.310 50.349 1.00 0.00 C +ATOM 38 CH2 TRP L 35 13.952 7.347 51.338 1.00 0.00 C +ATOM 39 N TYR L 36 11.256 14.344 50.394 1.00 0.00 N +ATOM 40 CA TYR L 36 10.893 15.469 49.549 1.00 0.00 C +ATOM 41 C TYR L 36 10.715 15.118 48.075 1.00 0.00 C +ATOM 42 O TYR L 36 11.365 14.235 47.514 1.00 0.00 O +ATOM 43 CB TYR L 36 11.957 16.560 49.629 1.00 0.00 C +ATOM 44 CG TYR L 36 11.952 17.427 50.882 1.00 0.00 C +ATOM 45 CD1 TYR L 36 12.630 17.038 52.046 1.00 0.00 C +ATOM 46 CD2 TYR L 36 11.280 18.650 50.839 1.00 0.00 C +ATOM 47 CE1 TYR L 36 12.636 17.880 53.159 1.00 0.00 C +ATOM 48 CE2 TYR L 36 11.289 19.492 51.950 1.00 0.00 C +ATOM 49 CZ TYR L 36 11.965 19.101 53.103 1.00 0.00 C +ATOM 50 OH TYR L 36 11.960 19.942 54.195 1.00 0.00 O +ATOM 51 N PRO L 44 10.686 22.095 46.250 1.00 0.00 N +ATOM 52 CA PRO L 44 10.947 20.916 47.065 1.00 0.00 C +ATOM 53 C PRO L 44 9.788 20.935 48.041 1.00 0.00 C +ATOM 54 O PRO L 44 9.539 21.889 48.776 1.00 0.00 O +ATOM 55 CB PRO L 44 12.288 21.157 47.685 1.00 0.00 C +ATOM 56 CG PRO L 44 12.916 22.198 46.785 1.00 0.00 C +ATOM 57 CD PRO L 44 11.723 23.104 46.442 1.00 0.00 C +ATOM 58 N LEU L 46 7.702 18.790 50.909 1.00 0.00 N +ATOM 59 CA LEU L 46 7.749 17.710 51.882 1.00 0.00 C +ATOM 60 C LEU L 46 6.476 16.886 51.821 1.00 0.00 C +ATOM 61 O LEU L 46 5.339 17.358 51.732 1.00 0.00 O +ATOM 62 CB LEU L 46 7.959 18.293 53.279 1.00 0.00 C +ATOM 63 CG LEU L 46 7.969 17.402 54.512 1.00 0.00 C +ATOM 64 CD1 LEU L 46 9.093 16.392 54.492 1.00 0.00 C +ATOM 65 CD2 LEU L 46 8.131 18.318 55.711 1.00 0.00 C +ATOM 66 N LEU L 47 6.779 15.600 51.792 1.00 0.00 N +ATOM 67 CA LEU L 47 5.780 14.565 51.677 1.00 0.00 C +ATOM 68 C LEU L 47 5.617 13.771 52.950 1.00 0.00 C +ATOM 69 O LEU L 47 4.505 13.476 53.374 1.00 0.00 O +ATOM 70 CB LEU L 47 6.155 13.587 50.582 1.00 0.00 C +ATOM 71 CG LEU L 47 6.416 14.136 49.200 1.00 0.00 C +ATOM 72 CD1 LEU L 47 6.963 13.008 48.363 1.00 0.00 C +ATOM 73 CD2 LEU L 47 5.161 14.769 48.630 1.00 0.00 C +ATOM 74 N ILE L 48 6.757 13.332 53.490 1.00 0.00 N +ATOM 75 CA ILE L 48 6.793 12.493 54.671 1.00 0.00 C +ATOM 76 C ILE L 48 7.843 12.962 55.673 1.00 0.00 C +ATOM 77 O ILE L 48 8.981 13.222 55.302 1.00 0.00 O +ATOM 78 CB ILE L 48 7.078 11.036 54.223 1.00 0.00 C +ATOM 79 CG1 ILE L 48 5.915 10.505 53.411 1.00 0.00 C +ATOM 80 CG2 ILE L 48 7.264 10.141 55.432 1.00 0.00 C +ATOM 81 CD1 ILE L 48 6.203 9.155 52.770 1.00 0.00 C +ATOM 82 N HIS L 49 7.464 13.119 56.946 1.00 0.00 N +ATOM 83 CA HIS L 49 8.423 13.387 58.004 1.00 0.00 C +ATOM 84 C HIS L 49 8.279 12.359 59.129 1.00 0.00 C +ATOM 85 O HIS L 49 7.236 11.723 59.271 1.00 0.00 O +ATOM 86 CB HIS L 49 8.193 14.809 58.501 1.00 0.00 C +ATOM 87 CG HIS L 49 7.023 14.921 59.448 1.00 0.00 C +ATOM 88 ND1 HIS L 49 5.714 14.895 59.226 1.00 0.00 N1+ +ATOM 89 CD2 HIS L 49 7.231 15.016 60.794 1.00 0.00 C +ATOM 90 CE1 HIS L 49 5.131 14.960 60.388 1.00 0.00 C +ATOM 91 NE2 HIS L 49 6.056 15.027 61.318 1.00 0.00 N +ATOM 92 N TYR L 50 9.318 12.255 59.965 1.00 0.00 N +ATOM 93 CA TYR L 50 9.470 11.280 61.052 1.00 0.00 C +ATOM 94 C TYR L 50 9.158 9.857 60.595 1.00 0.00 C +ATOM 95 O TYR L 50 8.327 9.128 61.151 1.00 0.00 O +ATOM 96 CB TYR L 50 8.574 11.605 62.280 1.00 0.00 C +ATOM 97 CG TYR L 50 9.031 10.813 63.509 1.00 0.00 C +ATOM 98 CD1 TYR L 50 10.293 11.085 64.047 1.00 0.00 C +ATOM 99 CD2 TYR L 50 8.231 9.808 64.075 1.00 0.00 C +ATOM 100 CE1 TYR L 50 10.765 10.363 65.141 1.00 0.00 C +ATOM 101 CE2 TYR L 50 8.700 9.075 65.170 1.00 0.00 C +ATOM 102 CZ TYR L 50 9.967 9.361 65.692 1.00 0.00 C +ATOM 103 OH TYR L 50 10.469 8.632 66.752 1.00 0.00 O +ATOM 104 N THR L 51 9.879 9.519 59.518 1.00 0.00 N +ATOM 105 CA THR L 51 9.793 8.249 58.813 1.00 0.00 C +ATOM 106 C THR L 51 8.465 7.963 58.120 1.00 0.00 C +ATOM 107 O THR L 51 8.465 7.793 56.906 1.00 0.00 O +ATOM 108 CB THR L 51 10.134 7.077 59.803 1.00 0.00 C +ATOM 109 OG1 THR L 51 11.500 7.254 60.148 1.00 0.00 O +ATOM 110 CG2 THR L 51 9.955 5.688 59.234 1.00 0.00 C +ATOM 111 N LEU L 55 2.597 14.114 55.274 1.00 0.00 N +ATOM 112 CA LEU L 55 2.210 15.493 55.451 1.00 0.00 C +ATOM 113 C LEU L 55 0.795 15.673 54.875 1.00 0.00 C +ATOM 114 O LEU L 55 0.325 14.772 54.172 1.00 0.00 O +ATOM 115 CB LEU L 55 3.266 16.374 54.771 1.00 0.00 C +ATOM 116 CG LEU L 55 3.923 17.218 55.873 1.00 0.00 C +ATOM 117 CD1 LEU L 55 5.082 16.445 56.435 1.00 0.00 C +ATOM 118 CD2 LEU L 55 4.355 18.567 55.350 1.00 0.00 C +ATOM 119 N CYS L 88 15.699 11.946 50.338 1.00 0.00 N +ATOM 120 CA CYS L 88 15.511 11.735 51.760 1.00 0.00 C +ATOM 121 C CYS L 88 16.321 12.825 52.441 1.00 0.00 C +ATOM 122 O CYS L 88 17.158 13.492 51.826 1.00 0.00 O +ATOM 123 CB CYS L 88 16.016 10.377 52.235 1.00 0.00 C +ATOM 124 SG CYS L 88 17.772 9.998 52.046 1.00 0.00 S +ATOM 125 N LEU L 89 16.043 13.029 53.722 1.00 0.00 N +ATOM 126 CA LEU L 89 16.713 14.048 54.505 1.00 0.00 C +ATOM 127 C LEU L 89 16.689 13.667 55.970 1.00 0.00 C +ATOM 128 O LEU L 89 15.617 13.594 56.568 1.00 0.00 O +ATOM 129 CB LEU L 89 16.027 15.402 54.368 1.00 0.00 C +ATOM 130 CG LEU L 89 16.540 16.515 55.278 1.00 0.00 C +ATOM 131 CD1 LEU L 89 17.841 17.089 54.757 1.00 0.00 C +ATOM 132 CD2 LEU L 89 15.485 17.585 55.361 1.00 0.00 C +ATOM 133 N GLN L 90 17.859 13.444 56.572 1.00 0.00 N +ATOM 134 CA GLN L 90 17.890 13.187 57.995 1.00 0.00 C +ATOM 135 C GLN L 90 18.035 14.545 58.657 1.00 0.00 C +ATOM 136 O GLN L 90 18.791 15.413 58.205 1.00 0.00 O +ATOM 137 CB GLN L 90 19.071 12.260 58.373 1.00 0.00 C +ATOM 138 CG GLN L 90 20.523 12.728 58.305 1.00 0.00 C +ATOM 139 CD GLN L 90 20.929 13.693 59.410 1.00 0.00 C +ATOM 140 OE1 GLN L 90 20.415 13.632 60.525 1.00 0.00 O +ATOM 141 NE2 GLN L 90 21.809 14.648 59.135 1.00 0.00 N +ATOM 142 N TYR L 91 17.281 14.744 59.729 1.00 0.00 N +ATOM 143 CA TYR L 91 17.406 15.966 60.497 1.00 0.00 C +ATOM 144 C TYR L 91 17.627 15.628 61.974 1.00 0.00 C +ATOM 145 O TYR L 91 17.242 16.365 62.886 1.00 0.00 O +ATOM 146 CB TYR L 91 16.140 16.827 60.272 1.00 0.00 C +ATOM 147 CG TYR L 91 14.803 16.132 60.501 1.00 0.00 C +ATOM 148 CD1 TYR L 91 14.283 15.288 59.521 1.00 0.00 C +ATOM 149 CD2 TYR L 91 14.108 16.327 61.695 1.00 0.00 C +ATOM 150 CE1 TYR L 91 13.074 14.635 59.732 1.00 0.00 C +ATOM 151 CE2 TYR L 91 12.896 15.674 61.900 1.00 0.00 C +ATOM 152 CZ TYR L 91 12.392 14.833 60.918 1.00 0.00 C +ATOM 153 OH TYR L 91 11.196 14.193 61.118 1.00 0.00 O +ATOM 154 N TYR L 92 18.299 14.486 62.203 1.00 0.00 N +ATOM 155 CA TYR L 92 18.618 14.014 63.544 1.00 0.00 C +ATOM 156 C TYR L 92 19.750 14.825 64.162 1.00 0.00 C +ATOM 157 O TYR L 92 19.683 15.191 65.337 1.00 0.00 O +ATOM 158 CB TYR L 92 19.005 12.522 63.499 1.00 0.00 C +ATOM 159 CG TYR L 92 19.439 12.001 64.864 1.00 0.00 C +ATOM 160 CD1 TYR L 92 18.573 12.079 65.968 1.00 0.00 C +ATOM 161 CD2 TYR L 92 20.743 11.521 65.027 1.00 0.00 C +ATOM 162 CE1 TYR L 92 19.016 11.694 67.236 1.00 0.00 C +ATOM 163 CE2 TYR L 92 21.191 11.133 66.290 1.00 0.00 C +ATOM 164 CZ TYR L 92 20.327 11.226 67.385 1.00 0.00 C +ATOM 165 OH TYR L 92 20.796 10.870 68.636 1.00 0.00 O +ATOM 166 N LEU L 94 21.976 17.934 62.619 1.00 0.00 N +ATOM 167 CA LEU L 94 22.087 18.878 61.513 1.00 0.00 C +ATOM 168 C LEU L 94 21.223 18.366 60.342 1.00 0.00 C +ATOM 169 O LEU L 94 20.175 17.761 60.601 1.00 0.00 O +ATOM 170 CB LEU L 94 23.585 19.034 61.127 1.00 0.00 C +ATOM 171 CG LEU L 94 24.616 19.486 62.180 1.00 0.00 C +ATOM 172 CD1 LEU L 94 25.949 19.724 61.495 1.00 0.00 C +ATOM 173 CD2 LEU L 94 24.187 20.789 62.852 1.00 0.00 C +ATOM 174 N ARG L 96 21.561 18.608 59.062 1.00 0.00 N +ATOM 175 CA ARG L 96 20.810 18.081 57.923 1.00 0.00 C +ATOM 176 C ARG L 96 21.689 17.485 56.841 1.00 0.00 C +ATOM 177 O ARG L 96 22.782 17.976 56.552 1.00 0.00 O +ATOM 178 CB ARG L 96 19.968 19.149 57.243 1.00 0.00 C +ATOM 179 CG ARG L 96 18.632 19.432 57.901 1.00 0.00 C +ATOM 180 CD ARG L 96 18.730 20.695 58.715 1.00 0.00 C +ATOM 181 NE ARG L 96 17.505 20.934 59.459 1.00 0.00 N +ATOM 182 CZ ARG L 96 17.385 20.602 60.747 1.00 0.00 C +ATOM 183 NH1 ARG L 96 18.368 20.023 61.434 1.00 0.00 N +ATOM 184 NH2 ARG L 96 16.264 20.900 61.377 1.00 0.00 N1+ +ATOM 185 N THR L 97 21.204 16.397 56.243 1.00 0.00 N +ATOM 186 CA THR L 97 21.912 15.750 55.152 1.00 0.00 C +ATOM 187 C THR L 97 20.894 15.192 54.162 1.00 0.00 C +ATOM 188 O THR L 97 19.972 14.466 54.540 1.00 0.00 O +ATOM 189 CB THR L 97 22.795 14.589 55.660 1.00 0.00 C +ATOM 190 OG1 THR L 97 23.647 15.131 56.655 1.00 0.00 O +ATOM 191 CG2 THR L 97 23.655 13.962 54.563 1.00 0.00 C +ATOM 192 N PHE L 98 21.016 15.566 52.886 1.00 0.00 N +ATOM 193 CA PHE L 98 20.170 14.989 51.854 1.00 0.00 C +ATOM 194 C PHE L 98 20.765 13.709 51.310 1.00 0.00 C +ATOM 195 O PHE L 98 21.960 13.441 51.438 1.00 0.00 O +ATOM 196 CB PHE L 98 19.997 15.910 50.665 1.00 0.00 C +ATOM 197 CG PHE L 98 19.142 17.125 50.938 1.00 0.00 C +ATOM 198 CD1 PHE L 98 17.749 17.014 50.902 1.00 0.00 C +ATOM 199 CD2 PHE L 98 19.757 18.342 51.226 1.00 0.00 C +ATOM 200 CE1 PHE L 98 16.970 18.145 51.159 1.00 0.00 C +ATOM 201 CE2 PHE L 98 18.971 19.461 51.482 1.00 0.00 C +ATOM 202 CZ PHE L 98 17.580 19.364 51.449 1.00 0.00 C +ATOM 203 N HIS H 32 11.992 31.978 62.824 1.00 0.00 N +ATOM 204 CA HIS H 32 12.510 30.799 62.118 1.00 0.00 C +ATOM 205 C HIS H 32 13.969 30.933 61.705 1.00 0.00 C +ATOM 206 O HIS H 32 14.508 32.038 61.597 1.00 0.00 O +ATOM 207 CB HIS H 32 11.803 30.499 60.796 1.00 0.00 C +ATOM 208 CG HIS H 32 10.289 30.528 60.746 1.00 0.00 C +ATOM 209 ND1 HIS H 32 9.441 29.527 60.562 1.00 0.00 N1+ +ATOM 210 CD2 HIS H 32 9.552 31.675 60.845 1.00 0.00 C +ATOM 211 CE1 HIS H 32 8.232 30.027 60.544 1.00 0.00 C +ATOM 212 NE2 HIS H 32 8.314 31.322 60.713 1.00 0.00 N +ATOM 213 N VAL H 33 14.608 29.786 61.428 1.00 0.00 N +ATOM 214 CA VAL H 33 15.965 29.783 60.888 1.00 0.00 C +ATOM 215 C VAL H 33 15.966 29.831 59.353 1.00 0.00 C +ATOM 216 O VAL H 33 14.944 29.581 58.710 1.00 0.00 O +ATOM 217 CB VAL H 33 16.737 28.525 61.360 1.00 0.00 C +ATOM 218 CG1 VAL H 33 16.853 28.571 62.865 1.00 0.00 C +ATOM 219 CG2 VAL H 33 16.039 27.250 60.938 1.00 0.00 C +ATOM 220 N ILE H 34 17.096 30.197 58.735 1.00 0.00 N +ATOM 221 CA ILE H 34 17.226 30.215 57.283 1.00 0.00 C +ATOM 222 C ILE H 34 18.340 29.257 56.901 1.00 0.00 C +ATOM 223 O ILE H 34 19.481 29.432 57.322 1.00 0.00 O +ATOM 224 CB ILE H 34 17.564 31.652 56.763 1.00 0.00 C +ATOM 225 CG1 ILE H 34 16.397 32.615 57.038 1.00 0.00 C +ATOM 226 CG2 ILE H 34 17.878 31.599 55.256 1.00 0.00 C +ATOM 227 CD1 ILE H 34 15.072 32.353 56.286 1.00 0.00 C +ATOM 228 N HIS H 35 18.009 28.230 56.116 1.00 0.00 N +ATOM 229 CA HIS H 35 18.999 27.276 55.625 1.00 0.00 C +ATOM 230 C HIS H 35 19.477 27.605 54.218 1.00 0.00 C +ATOM 231 O HIS H 35 18.730 28.142 53.404 1.00 0.00 O +ATOM 232 CB HIS H 35 18.446 25.871 55.556 1.00 0.00 C +ATOM 233 CG HIS H 35 17.872 25.362 56.858 1.00 0.00 C +ATOM 234 ND1 HIS H 35 16.710 25.690 57.401 1.00 0.00 N1+ +ATOM 235 CD2 HIS H 35 18.482 24.445 57.671 1.00 0.00 C +ATOM 236 CE1 HIS H 35 16.596 25.006 58.510 1.00 0.00 C +ATOM 237 NE2 HIS H 35 17.662 24.263 58.663 1.00 0.00 N +ATOM 238 N TRP H 36 20.723 27.282 53.880 1.00 0.00 N +ATOM 239 CA TRP H 36 21.199 27.502 52.534 1.00 0.00 C +ATOM 240 C TRP H 36 21.556 26.112 52.027 1.00 0.00 C +ATOM 241 O TRP H 36 22.124 25.272 52.724 1.00 0.00 O +ATOM 242 CB TRP H 36 22.396 28.452 52.565 1.00 0.00 C +ATOM 243 CG TRP H 36 22.033 29.884 52.977 1.00 0.00 C +ATOM 244 CD1 TRP H 36 22.023 30.266 54.297 1.00 0.00 C +ATOM 245 CD2 TRP H 36 21.714 30.928 52.134 1.00 0.00 C +ATOM 246 NE1 TRP H 36 21.707 31.541 54.299 1.00 0.00 N +ATOM 247 CE2 TRP H 36 21.518 31.979 53.046 1.00 0.00 C +ATOM 248 CE3 TRP H 36 21.566 31.153 50.759 1.00 0.00 C +ATOM 249 CZ2 TRP H 36 21.178 33.257 52.604 1.00 0.00 C +ATOM 250 CZ3 TRP H 36 21.226 32.434 50.314 1.00 0.00 C +ATOM 251 CH2 TRP H 36 21.037 33.473 51.229 1.00 0.00 C +ATOM 252 N VAL H 37 21.101 25.843 50.801 1.00 0.00 N +ATOM 253 CA VAL H 37 21.234 24.548 50.143 1.00 0.00 C +ATOM 254 C VAL H 37 21.947 24.773 48.813 1.00 0.00 C +ATOM 255 O VAL H 37 21.847 25.831 48.190 1.00 0.00 O +ATOM 256 CB VAL H 37 19.804 23.931 49.945 1.00 0.00 C +ATOM 257 CG1 VAL H 37 19.824 22.617 49.176 1.00 0.00 C +ATOM 258 CG2 VAL H 37 19.234 23.583 51.319 1.00 0.00 C +ATOM 259 N LEU H 45 20.777 17.897 46.128 1.00 0.00 N +ATOM 260 CA LEU H 45 20.675 19.077 46.963 1.00 0.00 C +ATOM 261 C LEU H 45 21.647 18.824 48.106 1.00 0.00 C +ATOM 262 O LEU H 45 21.765 17.693 48.586 1.00 0.00 O +ATOM 263 CB LEU H 45 19.245 19.206 47.465 1.00 0.00 C +ATOM 264 CG LEU H 45 18.129 19.472 46.453 1.00 0.00 C +ATOM 265 CD1 LEU H 45 16.785 19.260 47.098 1.00 0.00 C +ATOM 266 CD2 LEU H 45 18.246 20.880 45.933 1.00 0.00 C +ATOM 267 N GLU H 46 22.377 19.848 48.546 1.00 0.00 N +ATOM 268 CA GLU H 46 23.352 19.675 49.607 1.00 0.00 C +ATOM 269 C GLU H 46 23.203 20.777 50.653 1.00 0.00 C +ATOM 270 O GLU H 46 23.255 21.959 50.325 1.00 0.00 O +ATOM 271 CB GLU H 46 24.744 19.668 48.949 1.00 0.00 C +ATOM 272 CG GLU H 46 25.945 19.648 49.896 1.00 0.00 C +ATOM 273 CD GLU H 46 27.304 19.339 49.267 1.00 0.00 C +ATOM 274 OE1 GLU H 46 27.674 19.930 48.247 1.00 0.00 O +ATOM 275 OE2 GLU H 46 28.002 18.496 49.832 1.00 0.00 O +ATOM 276 N TRP H 47 22.979 20.406 51.924 1.00 0.00 N +ATOM 277 CA TRP H 47 22.838 21.363 53.020 1.00 0.00 C +ATOM 278 C TRP H 47 24.176 21.998 53.411 1.00 0.00 C +ATOM 279 O TRP H 47 25.178 21.347 53.692 1.00 0.00 O +ATOM 280 CB TRP H 47 22.195 20.637 54.214 1.00 0.00 C +ATOM 281 CG TRP H 47 22.013 21.496 55.459 1.00 0.00 C +ATOM 282 CD1 TRP H 47 20.975 22.379 55.577 1.00 0.00 C +ATOM 283 CD2 TRP H 47 22.841 21.503 56.550 1.00 0.00 C +ATOM 284 NE1 TRP H 47 21.152 22.954 56.738 1.00 0.00 N +ATOM 285 CE2 TRP H 47 22.238 22.471 57.352 1.00 0.00 C +ATOM 286 CE3 TRP H 47 23.997 20.852 56.977 1.00 0.00 C +ATOM 287 CZ2 TRP H 47 22.777 22.805 58.596 1.00 0.00 C +ATOM 288 CZ3 TRP H 47 24.543 21.184 58.219 1.00 0.00 C +ATOM 289 CH2 TRP H 47 23.935 22.151 59.024 1.00 0.00 C +ATOM 290 N ILE H 48 24.168 23.326 53.419 1.00 0.00 N +ATOM 291 CA ILE H 48 25.341 24.139 53.699 1.00 0.00 C +ATOM 292 C ILE H 48 25.327 24.519 55.175 1.00 0.00 C +ATOM 293 O ILE H 48 26.301 24.301 55.896 1.00 0.00 O +ATOM 294 CB ILE H 48 25.296 25.397 52.773 1.00 0.00 C +ATOM 295 CG1 ILE H 48 25.368 24.948 51.331 1.00 0.00 C +ATOM 296 CG2 ILE H 48 26.433 26.355 53.075 1.00 0.00 C +ATOM 297 CD1 ILE H 48 25.218 26.109 50.339 1.00 0.00 C +ATOM 298 N GLY H 49 24.212 25.092 55.630 1.00 0.00 N +ATOM 299 CA GLY H 49 24.096 25.500 57.013 1.00 0.00 C +ATOM 300 C GLY H 49 22.934 26.442 57.243 1.00 0.00 C +ATOM 301 O GLY H 49 22.271 26.892 56.302 1.00 0.00 O +ATOM 302 N TYR H 50 22.698 26.739 58.527 1.00 0.00 N +ATOM 303 CA TYR H 50 21.659 27.686 58.882 1.00 0.00 C +ATOM 304 C TYR H 50 22.072 28.724 59.915 1.00 0.00 C +ATOM 305 O TYR H 50 23.048 28.560 60.647 1.00 0.00 O +ATOM 306 CB TYR H 50 20.400 26.927 59.379 1.00 0.00 C +ATOM 307 CG TYR H 50 20.349 26.291 60.765 1.00 0.00 C +ATOM 308 CD1 TYR H 50 20.151 27.100 61.894 1.00 0.00 C +ATOM 309 CD2 TYR H 50 20.463 24.902 60.919 1.00 0.00 C +ATOM 310 CE1 TYR H 50 20.069 26.543 63.169 1.00 0.00 C +ATOM 311 CE2 TYR H 50 20.377 24.333 62.200 1.00 0.00 C +ATOM 312 CZ TYR H 50 20.182 25.161 63.316 1.00 0.00 C +ATOM 313 OH TYR H 50 20.115 24.621 64.587 1.00 0.00 O +ATOM 314 N LEU H 91 19.991 27.880 47.040 1.00 0.00 N +ATOM 315 CA LEU H 91 18.657 28.094 47.579 1.00 0.00 C +ATOM 316 C LEU H 91 18.595 28.402 49.071 1.00 0.00 C +ATOM 317 O LEU H 91 19.198 27.672 49.849 1.00 0.00 O +ATOM 318 CB LEU H 91 17.826 26.853 47.323 1.00 0.00 C +ATOM 319 CG LEU H 91 17.573 26.418 45.888 1.00 0.00 C +ATOM 320 CD1 LEU H 91 17.137 24.967 45.851 1.00 0.00 C +ATOM 321 CD2 LEU H 91 16.548 27.349 45.281 1.00 0.00 C +ATOM 322 N CYS H 92 17.929 29.469 49.540 1.00 0.00 N +ATOM 323 CA CYS H 92 17.697 29.617 50.978 1.00 0.00 C +ATOM 324 C CYS H 92 16.315 29.069 51.305 1.00 0.00 C +ATOM 325 O CYS H 92 15.431 29.095 50.460 1.00 0.00 O +ATOM 326 CB CYS H 92 17.772 31.075 51.425 1.00 0.00 C +ATOM 327 SG CYS H 92 16.626 32.231 50.645 1.00 0.00 S +ATOM 328 N LYS H 93 16.093 28.527 52.507 1.00 0.00 N +ATOM 329 CA LYS H 93 14.811 27.967 52.926 1.00 0.00 C +ATOM 330 C LYS H 93 14.449 28.464 54.321 1.00 0.00 C +ATOM 331 O LYS H 93 15.332 28.749 55.118 1.00 0.00 O +ATOM 332 CB LYS H 93 14.896 26.442 52.952 1.00 0.00 C +ATOM 333 CG LYS H 93 13.622 25.801 53.451 1.00 0.00 C +ATOM 334 CD LYS H 93 13.793 24.370 53.841 1.00 0.00 C +ATOM 335 CE LYS H 93 12.645 24.090 54.774 1.00 0.00 C +ATOM 336 NZ LYS H 93 12.167 22.728 54.670 1.00 0.00 N1+ +ATOM 337 N ARG H 94 13.159 28.578 54.639 1.00 0.00 N +ATOM 338 CA ARG H 94 12.698 28.923 55.971 1.00 0.00 C +ATOM 339 C ARG H 94 12.423 27.621 56.723 1.00 0.00 C +ATOM 340 O ARG H 94 11.638 26.805 56.237 1.00 0.00 O +ATOM 341 CB ARG H 94 11.426 29.744 55.852 1.00 0.00 C +ATOM 342 CG ARG H 94 11.003 30.377 57.166 1.00 0.00 C +ATOM 343 CD ARG H 94 9.613 30.990 57.086 1.00 0.00 C +ATOM 344 NE ARG H 94 8.541 30.008 57.106 1.00 0.00 N +ATOM 345 CZ ARG H 94 7.254 30.364 57.268 1.00 0.00 C +ATOM 346 NH1 ARG H 94 6.875 31.639 57.427 1.00 0.00 N +ATOM 347 NH2 ARG H 94 6.321 29.415 57.280 1.00 0.00 N1+ +ATOM 348 N GLY H 95 13.042 27.419 57.898 1.00 0.00 N +ATOM 349 CA GLY H 95 12.881 26.230 58.738 1.00 0.00 C +ATOM 350 C GLY H 95 11.430 25.839 59.013 1.00 0.00 C +ATOM 351 O GLY H 95 10.626 26.634 59.507 1.00 0.00 O +ATOM 352 N TYR H 96 11.130 24.585 58.648 1.00 0.00 N +ATOM 353 CA TYR H 96 9.786 24.026 58.717 1.00 0.00 C +ATOM 354 C TYR H 96 9.453 23.022 59.817 1.00 0.00 C +ATOM 355 O TYR H 96 9.719 21.818 59.718 1.00 0.00 O +ATOM 356 CB TYR H 96 9.460 23.364 57.389 1.00 0.00 C +ATOM 357 N TYR H 97 8.808 23.564 60.860 1.00 0.00 N +ATOM 358 CA TYR H 97 8.362 22.801 62.023 1.00 0.00 C +ATOM 359 C TYR H 97 6.832 22.722 62.157 1.00 0.00 C +ATOM 360 O TYR H 97 6.225 23.435 62.961 1.00 0.00 O +ATOM 361 CB TYR H 97 8.977 23.439 63.273 1.00 0.00 C +ATOM 362 N ASP H 101 5.567 25.301 53.060 1.00 0.00 N +ATOM 363 CA ASP H 101 6.994 25.329 53.348 1.00 0.00 C +ATOM 364 C ASP H 101 7.645 26.228 52.300 1.00 0.00 C +ATOM 365 O ASP H 101 7.574 25.960 51.095 1.00 0.00 O +ATOM 366 CB ASP H 101 7.553 23.900 53.273 1.00 0.00 C +ATOM 367 CG ASP H 101 8.980 23.693 53.774 1.00 0.00 C +ATOM 368 OD1 ASP H 101 9.567 24.615 54.348 1.00 0.00 O +ATOM 369 OD2 ASP H 101 9.497 22.587 53.596 1.00 0.00 O +ATOM 370 N TYR H 102 8.298 27.298 52.761 1.00 0.00 N +ATOM 371 CA TYR H 102 8.826 28.282 51.840 1.00 0.00 C +ATOM 372 C TYR H 102 10.324 28.266 51.590 1.00 0.00 C +ATOM 373 O TYR H 102 11.157 28.230 52.493 1.00 0.00 O +ATOM 374 CB TYR H 102 8.424 29.666 52.318 1.00 0.00 C +ATOM 375 CG TYR H 102 6.926 29.861 52.499 1.00 0.00 C +ATOM 376 CD1 TYR H 102 6.319 29.448 53.691 1.00 0.00 C +ATOM 377 CD2 TYR H 102 6.165 30.484 51.504 1.00 0.00 C +ATOM 378 CE1 TYR H 102 4.955 29.660 53.896 1.00 0.00 C +ATOM 379 CE2 TYR H 102 4.798 30.699 51.708 1.00 0.00 C +ATOM 380 CZ TYR H 102 4.202 30.289 52.904 1.00 0.00 C +ATOM 381 OH TYR H 102 2.859 30.524 53.130 1.00 0.00 O +ATOM 382 N TRP H 103 10.633 28.268 50.293 1.00 0.00 N +ATOM 383 CA TRP H 103 11.999 28.333 49.795 1.00 0.00 C +ATOM 384 C TRP H 103 12.159 29.571 48.924 1.00 0.00 C +ATOM 385 O TRP H 103 11.199 30.129 48.393 1.00 0.00 O +ATOM 386 CB TRP H 103 12.352 27.142 48.920 1.00 0.00 C +ATOM 387 CG TRP H 103 12.343 25.757 49.548 1.00 0.00 C +ATOM 388 CD1 TRP H 103 11.188 25.149 49.969 1.00 0.00 C +ATOM 389 CD2 TRP H 103 13.443 24.956 49.696 1.00 0.00 C +ATOM 390 NE1 TRP H 103 11.549 23.955 50.366 1.00 0.00 N +ATOM 391 CE2 TRP H 103 12.875 23.788 50.224 1.00 0.00 C +ATOM 392 CE3 TRP H 103 14.816 25.033 49.452 1.00 0.00 C +ATOM 393 CZ2 TRP H 103 13.676 22.680 50.521 1.00 0.00 C +ATOM 394 CZ3 TRP H 103 15.608 23.920 49.746 1.00 0.00 C +ATOM 395 CH2 TRP H 103 15.049 22.757 50.280 1.00 0.00 C +CONECT 1 2 +CONECT 2 3 5 +CONECT 3 4 4 13 +CONECT 5 6 +CONECT 6 7 7 8 +CONECT 7 9 +CONECT 8 10 10 +CONECT 9 11 11 +CONECT 10 11 +CONECT 11 12 +CONECT 13 14 +CONECT 14 15 17 +CONECT 15 16 16 21 +CONECT 17 18 19 +CONECT 18 20 +CONECT 21 22 +CONECT 22 23 +CONECT 23 24 24 25 +CONECT 25 26 +CONECT 26 27 29 +CONECT 27 28 28 39 +CONECT 29 30 +CONECT 30 31 31 32 +CONECT 31 33 +CONECT 32 34 34 35 +CONECT 33 34 +CONECT 34 36 +CONECT 35 37 37 +CONECT 36 38 38 +CONECT 37 38 +CONECT 39 40 +CONECT 40 41 43 +CONECT 41 42 42 +CONECT 43 44 +CONECT 44 45 45 46 +CONECT 45 47 +CONECT 46 48 48 +CONECT 47 49 49 +CONECT 48 49 +CONECT 49 50 +CONECT 51 52 57 +CONECT 52 53 55 +CONECT 53 54 54 +CONECT 55 56 +CONECT 56 57 +CONECT 58 59 +CONECT 59 60 62 +CONECT 60 61 61 66 +CONECT 62 63 +CONECT 63 64 65 +CONECT 66 67 +CONECT 67 68 70 +CONECT 68 69 69 74 +CONECT 70 71 +CONECT 71 72 73 +CONECT 74 75 +CONECT 75 76 78 +CONECT 76 77 77 82 +CONECT 78 79 80 +CONECT 79 81 +CONECT 82 83 +CONECT 83 84 86 +CONECT 84 85 85 92 +CONECT 86 87 +CONECT 87 88 89 89 +CONECT 88 90 90 +CONECT 89 91 +CONECT 90 91 +CONECT 92 93 +CONECT 93 94 96 +CONECT 94 95 95 104 +CONECT 96 97 +CONECT 97 98 98 99 +CONECT 98 100 +CONECT 99 101 101 +CONECT 100 102 102 +CONECT 101 102 +CONECT 102 103 +CONECT 104 105 +CONECT 105 106 108 +CONECT 106 107 107 +CONECT 108 109 110 +CONECT 111 112 +CONECT 112 113 115 +CONECT 113 114 114 +CONECT 115 116 +CONECT 116 117 118 +CONECT 119 120 +CONECT 120 121 123 +CONECT 121 122 122 125 +CONECT 123 124 +CONECT 125 126 +CONECT 126 127 129 +CONECT 127 128 128 133 +CONECT 129 130 +CONECT 130 131 132 +CONECT 133 134 +CONECT 134 135 137 +CONECT 135 136 136 142 +CONECT 137 138 +CONECT 138 139 +CONECT 139 140 140 141 +CONECT 142 143 +CONECT 143 144 146 +CONECT 144 145 145 154 +CONECT 146 147 +CONECT 147 148 148 149 +CONECT 148 150 +CONECT 149 151 151 +CONECT 150 152 152 +CONECT 151 152 +CONECT 152 153 +CONECT 154 155 +CONECT 155 156 158 +CONECT 156 157 157 +CONECT 158 159 +CONECT 159 160 160 161 +CONECT 160 162 +CONECT 161 163 163 +CONECT 162 164 164 +CONECT 163 164 +CONECT 164 165 +CONECT 166 167 +CONECT 167 168 170 +CONECT 168 169 169 174 +CONECT 170 171 +CONECT 171 172 173 +CONECT 174 175 +CONECT 175 176 178 +CONECT 176 177 177 185 +CONECT 178 179 +CONECT 179 180 +CONECT 180 181 +CONECT 181 182 +CONECT 182 183 184 184 +CONECT 185 186 +CONECT 186 187 189 +CONECT 187 188 188 192 +CONECT 189 190 191 +CONECT 192 193 +CONECT 193 194 196 +CONECT 194 195 195 +CONECT 196 197 +CONECT 197 198 198 199 +CONECT 198 200 +CONECT 199 201 201 +CONECT 200 202 202 +CONECT 201 202 +CONECT 203 204 +CONECT 204 205 207 +CONECT 205 206 206 213 +CONECT 207 208 +CONECT 208 209 210 210 +CONECT 209 211 211 +CONECT 210 212 +CONECT 211 212 +CONECT 213 214 +CONECT 214 215 217 +CONECT 215 216 216 220 +CONECT 217 218 219 +CONECT 220 221 +CONECT 221 222 224 +CONECT 222 223 223 228 +CONECT 224 225 226 +CONECT 225 227 +CONECT 228 229 +CONECT 229 230 232 +CONECT 230 231 231 238 +CONECT 232 233 +CONECT 233 234 235 235 +CONECT 234 236 236 +CONECT 235 237 +CONECT 236 237 +CONECT 238 239 +CONECT 239 240 242 +CONECT 240 241 241 252 +CONECT 242 243 +CONECT 243 244 244 245 +CONECT 244 246 +CONECT 245 247 247 248 +CONECT 246 247 +CONECT 247 249 +CONECT 248 250 250 +CONECT 249 251 251 +CONECT 250 251 +CONECT 252 253 +CONECT 253 254 256 +CONECT 254 255 255 +CONECT 256 257 258 +CONECT 259 260 +CONECT 260 261 263 +CONECT 261 262 262 267 +CONECT 263 264 +CONECT 264 265 266 +CONECT 267 268 +CONECT 268 269 271 +CONECT 269 270 270 276 +CONECT 271 272 +CONECT 272 273 +CONECT 273 274 274 275 +CONECT 276 277 +CONECT 277 278 280 +CONECT 278 279 279 290 +CONECT 280 281 +CONECT 281 282 282 283 +CONECT 282 284 +CONECT 283 285 285 286 +CONECT 284 285 +CONECT 285 287 +CONECT 286 288 288 +CONECT 287 289 289 +CONECT 288 289 +CONECT 290 291 +CONECT 291 292 294 +CONECT 292 293 293 298 +CONECT 294 295 296 +CONECT 295 297 +CONECT 298 299 +CONECT 299 300 +CONECT 300 301 301 302 +CONECT 302 303 +CONECT 303 304 306 +CONECT 304 305 305 +CONECT 306 307 +CONECT 307 308 308 309 +CONECT 308 310 +CONECT 309 311 311 +CONECT 310 312 312 +CONECT 311 312 +CONECT 312 313 +CONECT 314 315 +CONECT 315 316 318 +CONECT 316 317 317 322 +CONECT 318 319 +CONECT 319 320 321 +CONECT 322 323 +CONECT 323 324 326 +CONECT 324 325 325 328 +CONECT 326 327 +CONECT 328 329 +CONECT 329 330 332 +CONECT 330 331 331 337 +CONECT 332 333 +CONECT 333 334 +CONECT 334 335 +CONECT 335 336 +CONECT 337 338 +CONECT 338 339 341 +CONECT 339 340 340 348 +CONECT 341 342 +CONECT 342 343 +CONECT 343 344 +CONECT 344 345 +CONECT 345 346 347 347 +CONECT 348 349 +CONECT 349 350 +CONECT 350 351 351 352 +CONECT 352 353 +CONECT 353 354 356 +CONECT 354 355 355 357 +CONECT 357 358 +CONECT 358 359 361 +CONECT 359 360 360 +CONECT 362 363 +CONECT 363 364 366 +CONECT 364 365 365 370 +CONECT 366 367 +CONECT 367 368 368 369 +CONECT 370 371 +CONECT 371 372 374 +CONECT 372 373 373 382 +CONECT 374 375 +CONECT 375 376 376 377 +CONECT 376 378 +CONECT 377 379 379 +CONECT 378 380 380 +CONECT 379 380 +CONECT 380 381 +CONECT 382 383 +CONECT 383 384 386 +CONECT 384 385 385 +CONECT 386 387 +CONECT 387 388 388 389 +CONECT 388 390 +CONECT 389 391 391 392 +CONECT 390 391 +CONECT 391 393 +CONECT 392 394 394 +CONECT 393 395 395 +CONECT 394 395 +END diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_8A_surface/io.mc b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_8A_surface/io.mc new file mode 100644 index 0000000000000000000000000000000000000000..e65df74669ceaa32765ed11cea1187d7e7d7d55a --- /dev/null +++ b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_8A_surface/io.mc @@ -0,0 +1,309 @@ +############################################################################## +# MC-shell I/O capture file. +# Creation Date and Time: Thu Dec 12 06:29:45 2024 + +############################################################################## +Hello world from PE 0 +Vnm_tstart: starting timer 26 (APBS WALL CLOCK).. +NOsh_parseInput: Starting file parsing... +NOsh: Parsing READ section +NOsh: Storing molecule 0 path 1a0q_temp +NOsh: Done parsing READ section +NOsh: Done parsing READ section (nmol=1, ndiel=0, nkappa=0, ncharge=0, npot=0) +NOsh: Parsing ELEC section +NOsh_parseMG: Parsing parameters for MG calculation +NOsh_parseMG: Parsing dime... +PBEparm_parseToken: trying dime... +MGparm_parseToken: trying dime... +NOsh_parseMG: Parsing cglen... +PBEparm_parseToken: trying cglen... +MGparm_parseToken: trying cglen... +NOsh_parseMG: Parsing fglen... +PBEparm_parseToken: trying fglen... +MGparm_parseToken: trying fglen... +NOsh_parseMG: Parsing cgcent... +PBEparm_parseToken: trying cgcent... +MGparm_parseToken: trying cgcent... +NOsh_parseMG: Parsing fgcent... +PBEparm_parseToken: trying fgcent... +MGparm_parseToken: trying fgcent... +NOsh_parseMG: Parsing mol... +PBEparm_parseToken: trying mol... +NOsh_parseMG: Parsing lpbe... +PBEparm_parseToken: trying lpbe... +NOsh: parsed lpbe +NOsh_parseMG: Parsing bcfl... +PBEparm_parseToken: trying bcfl... +NOsh_parseMG: Parsing pdie... +PBEparm_parseToken: trying pdie... +NOsh_parseMG: Parsing sdie... +PBEparm_parseToken: trying sdie... +NOsh_parseMG: Parsing srfm... +PBEparm_parseToken: trying srfm... +NOsh_parseMG: Parsing chgm... +PBEparm_parseToken: trying chgm... +MGparm_parseToken: trying chgm... +NOsh_parseMG: Parsing sdens... +PBEparm_parseToken: trying sdens... +NOsh_parseMG: Parsing srad... +PBEparm_parseToken: trying srad... +NOsh_parseMG: Parsing swin... +PBEparm_parseToken: trying swin... +NOsh_parseMG: Parsing temp... +PBEparm_parseToken: trying temp... +NOsh_parseMG: Parsing calcenergy... +PBEparm_parseToken: trying calcenergy... +NOsh_parseMG: Parsing calcforce... +PBEparm_parseToken: trying calcforce... +NOsh_parseMG: Parsing write... +PBEparm_parseToken: trying write... +NOsh_parseMG: Parsing end... +MGparm_check: checking MGparm object of type 1. +NOsh: nlev = 4, dime = (97, 97, 97) +NOsh: Done parsing ELEC section (nelec = 1) +NOsh: Parsing PRINT section +NOsh: Done parsing PRINT section +NOsh: Done parsing PRINT section +NOsh: Done parsing file (got QUIT) +Valist_readPQR: Counted 802 atoms +Valist_getStatistics: Max atom coordinate: (28.002, 34.321, 69.127) +Valist_getStatistics: Min atom coordinate: (0.325, 5.03, 44.364) +Valist_getStatistics: Molecule center: (14.1635, 19.6755, 56.7455) +NOsh_setupCalcMGAUTO(/home/runner/work/apbs/apbs/src/generic/nosh.c, 1868): coarse grid center = 14.1635 19.6755 56.7455 +NOsh_setupCalcMGAUTO(/home/runner/work/apbs/apbs/src/generic/nosh.c, 1873): fine grid center = 14.1635 19.6755 56.7455 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 1885): Coarse grid spacing = 0.539697, 0.560168, 0.475398 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 1887): Fine grid spacing = 0.525802, 0.537844, 0.475398 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 1889): Displacement between fine and coarse grids = 0, 0, 0 +NOsh: 2 levels of focusing with 0.974254, 0.960148, 1 reductions +NOsh_setupMGAUTO: Resetting boundary flags +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 1983): starting mesh repositioning. +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 1985): coarse mesh center = 14.1635 19.6755 56.7455 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 1990): coarse mesh upper corner = 40.069 46.5635 79.5646 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 1995): coarse mesh lower corner = -11.7419 -7.21255 33.9264 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 2000): initial fine mesh upper corner = 39.402 45.492 79.5646 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 2005): initial fine mesh lower corner = -11.075 -6.141 33.9264 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 2066): final fine mesh upper corner = 39.402 45.492 79.5646 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 2071): final fine mesh lower corner = -11.075 -6.141 33.9264 +NOsh_setupMGAUTO: Resetting boundary flags +NOsh_setupCalc: Mapping ELEC statement 0 (1) to calculation 1 (2) +Vnm_tstart: starting timer 27 (Setup timer).. +Setting up PBE object... +Vpbe_ctor2: solute radius = 18.1075 +Vpbe_ctor2: solute dimensions = 30.477 x 31.633 x 26.846 +Vpbe_ctor2: solute charge = 1 +Vpbe_ctor2: bulk ionic strength = 0 +Vpbe_ctor2: xkappa = 0 +Vpbe_ctor2: Debye length = 0 +Vpbe_ctor2: zkappa2 = 0 +Vpbe_ctor2: zmagic = 7042.98 +Vpbe_ctor2: Constructing Vclist with 60 x 63 x 53 table +Vclist_ctor2: Using 60 x 63 x 53 hash table +Vclist_ctor2: automatic domain setup. +Vclist_ctor2: Using 1.9 max radius +Vclist_setupGrid: Grid lengths = (38.753, 40.367, 35.839) +Vclist_setupGrid: Grid lower corner = (-5.213, -0.508, 38.826) +Vclist_assignAtoms: Have 1174850 atom entries +Vacc_storeParms: Surf. density = 10 +Vacc_storeParms: Max area = 191.134 +Vacc_storeParms: Using 1936-point reference sphere +Setting up PDE object... +Vpmp_ctor2: Using meth = 2, mgsolv = 1 +Setting PDE center to local center... +Vpmg_fillco: filling in source term. +fillcoCharge: Calling fillcoChargeSpline2... +Vpmg_fillco: filling in source term. +Vpmg_fillco: marking ion and solvent accessibility. +fillcoCoef: Calling fillcoCoefMol... +Vacc_SASA: Time elapsed: 0.082227 +Vpmg_fillco: done filling coefficient arrays +Vpmg_fillco: filling boundary arrays +Vpmg_fillco: done filling boundary arrays +Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 3.523070e-01 +Vnm_tstart: starting timer 28 (Solver timer).. +Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup).. +Vbuildops: Fine: (097, 097, 097) +Vbuildops: Operator stencil (lev, numdia) = (1, 4) +Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 3.917300e-02 +Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup).. +Vbuildops: Galer: (049, 049, 049) +Vbuildops: Galer: (025, 025, 025) +Vbuildops: Galer: (013, 013, 013) +Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.139980e-01 +Vnm_tstart: starting timer 30 (Vmgdrv2: solve).. +Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 5.354580e-01 +Vprtstp: iteration = 0 +Vprtstp: relative residual = 1.000000e+00 +Vprtstp: contraction number = 1.000000e+00 +Vprtstp: iteration = 1 +Vprtstp: relative residual = 1.400615e-01 +Vprtstp: contraction number = 1.400615e-01 +Vprtstp: iteration = 2 +Vprtstp: relative residual = 1.942548e-02 +Vprtstp: contraction number = 1.386925e-01 +Vprtstp: iteration = 3 +Vprtstp: relative residual = 2.923254e-03 +Vprtstp: contraction number = 1.504855e-01 +Vprtstp: iteration = 4 +Vprtstp: relative residual = 4.599695e-04 +Vprtstp: contraction number = 1.573485e-01 +Vprtstp: iteration = 5 +Vprtstp: relative residual = 7.601479e-05 +Vprtstp: contraction number = 1.652605e-01 +Vprtstp: iteration = 6 +Vprtstp: relative residual = 1.302875e-05 +Vprtstp: contraction number = 1.713976e-01 +Vprtstp: iteration = 7 +Vprtstp: relative residual = 2.344366e-06 +Vprtstp: contraction number = 1.799379e-01 +Vprtstp: iteration = 8 +Vprtstp: relative residual = 4.438507e-07 +Vprtstp: contraction number = 1.893266e-01 +Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 6.678950e-01 +Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 8.421230e-01 +Vpmg_setPart: lower corner = (-11.7419, -7.21255, 33.9264) +Vpmg_setPart: upper corner = (40.069, 46.5635, 79.5646) +Vpmg_setPart: actual minima = (-11.7419, -7.21255, 33.9264) +Vpmg_setPart: actual maxima = (40.069, 46.5635, 79.5646) +Vpmg_setPart: bflag[FRONT] = 0 +Vpmg_setPart: bflag[BACK] = 0 +Vpmg_setPart: bflag[LEFT] = 0 +Vpmg_setPart: bflag[RIGHT] = 0 +Vpmg_setPart: bflag[UP] = 0 +Vpmg_setPart: bflag[DOWN] = 0 +Vnm_tstart: starting timer 29 (Energy timer).. +Vpmg_energy: calculating only q-phi energy +Vpmg_qfEnergyVolume: Calculating energy +Vpmg_energy: qfEnergy = 2.215489098079E+04 kT +Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.534000e-03 +Vnm_tstart: starting timer 30 (Force timer).. +Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06 +Vnm_tstart: starting timer 27 (Setup timer).. +Setting up PBE object... +Vpbe_ctor2: solute radius = 18.1075 +Vpbe_ctor2: solute dimensions = 30.477 x 31.633 x 26.846 +Vpbe_ctor2: solute charge = 1 +Vpbe_ctor2: bulk ionic strength = 0 +Vpbe_ctor2: xkappa = 0 +Vpbe_ctor2: Debye length = 0 +Vpbe_ctor2: zkappa2 = 0 +Vpbe_ctor2: zmagic = 7042.98 +Vpbe_ctor2: Constructing Vclist with 60 x 63 x 53 table +Vclist_ctor2: Using 60 x 63 x 53 hash table +Vclist_ctor2: automatic domain setup. +Vclist_ctor2: Using 1.9 max radius +Vclist_setupGrid: Grid lengths = (38.753, 40.367, 35.839) +Vclist_setupGrid: Grid lower corner = (-5.213, -0.508, 38.826) +Vclist_assignAtoms: Have 1174850 atom entries +Vacc_storeParms: Surf. density = 10 +Vacc_storeParms: Max area = 191.134 +Vacc_storeParms: Using 1936-point reference sphere +Setting up PDE object... +Vpmp_ctor2: Using meth = 2, mgsolv = 1 +Setting PDE center to local center... +Vpmg_ctor2: Filling boundary with old solution! +VPMG::focusFillBound -- New mesh mins = -11.075, -6.141, 33.9264 +VPMG::focusFillBound -- New mesh maxs = 39.402, 45.492, 79.5646 +VPMG::focusFillBound -- Old mesh mins = -11.7419, -7.21255, 33.9264 +VPMG::focusFillBound -- Old mesh maxs = 40.069, 46.5635, 79.5646 +VPMG::extEnergy: energy flag = 1 +Vpmg_setPart: lower corner = (-11.075, -6.141, 33.9264) +Vpmg_setPart: upper corner = (39.402, 45.492, 79.5646) +Vpmg_setPart: actual minima = (-11.7419, -7.21255, 33.9264) +Vpmg_setPart: actual maxima = (40.069, 46.5635, 79.5646) +Vpmg_setPart: bflag[FRONT] = 0 +Vpmg_setPart: bflag[BACK] = 0 +Vpmg_setPart: bflag[LEFT] = 0 +Vpmg_setPart: bflag[RIGHT] = 0 +Vpmg_setPart: bflag[UP] = 0 +Vpmg_setPart: bflag[DOWN] = 0 +VPMG::extEnergy: Finding extEnergy dimensions... +VPMG::extEnergy Disj part lower corner = (-11.075, -6.141, 33.9264) +VPMG::extEnergy Disj part upper corner = (39.402, 45.492, 79.5646) +VPMG::extEnergy Old lower corner = (-11.7419, -7.21255, 33.9264) +VPMG::extEnergy Old upper corner = (40.069, 46.5635, 79.5646) +Vpmg_qmEnergy: Zero energy for zero ionic strength! +VPMG::extEnergy: extQmEnergy = 0 kT +Vpmg_qfEnergyVolume: Calculating energy +VPMG::extEnergy: extQfEnergy = 0 kT +VPMG::extEnergy: extDiEnergy = 0.0171746 kT +Vpmg_fillco: filling in source term. +fillcoCharge: Calling fillcoChargeSpline2... +Vpmg_fillco: filling in source term. +Vpmg_fillco: marking ion and solvent accessibility. +fillcoCoef: Calling fillcoCoefMol... +Vacc_SASA: Time elapsed: 0.072994 +Vpmg_fillco: done filling coefficient arrays +Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 3.958400e-01 +Vnm_tstart: starting timer 28 (Solver timer).. +Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup).. +Vbuildops: Fine: (097, 097, 097) +Vbuildops: Operator stencil (lev, numdia) = (1, 4) +Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 3.943100e-02 +Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup).. +Vbuildops: Galer: (049, 049, 049) +Vbuildops: Galer: (025, 025, 025) +Vbuildops: Galer: (013, 013, 013) +Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.131650e-01 +Vnm_tstart: starting timer 30 (Vmgdrv2: solve).. +Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 1.780232e+00 +Vprtstp: iteration = 0 +Vprtstp: relative residual = 1.000000e+00 +Vprtstp: contraction number = 1.000000e+00 +Vprtstp: iteration = 1 +Vprtstp: relative residual = 1.412028e-01 +Vprtstp: contraction number = 1.412028e-01 +Vprtstp: iteration = 2 +Vprtstp: relative residual = 1.912901e-02 +Vprtstp: contraction number = 1.354719e-01 +Vprtstp: iteration = 3 +Vprtstp: relative residual = 2.814956e-03 +Vprtstp: contraction number = 1.471564e-01 +Vprtstp: iteration = 4 +Vprtstp: relative residual = 4.346573e-04 +Vprtstp: contraction number = 1.544100e-01 +Vprtstp: iteration = 5 +Vprtstp: relative residual = 7.188343e-05 +Vprtstp: contraction number = 1.653796e-01 +Vprtstp: iteration = 6 +Vprtstp: relative residual = 1.284600e-05 +Vprtstp: contraction number = 1.787060e-01 +Vprtstp: iteration = 7 +Vprtstp: relative residual = 2.615661e-06 +Vprtstp: contraction number = 2.036167e-01 +Vprtstp: iteration = 8 +Vprtstp: relative residual = 5.807000e-07 +Vprtstp: contraction number = 2.220089e-01 +Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 7.142030e-01 +Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 8.878120e-01 +Vpmg_setPart: lower corner = (-11.075, -6.141, 33.9264) +Vpmg_setPart: upper corner = (39.402, 45.492, 79.5646) +Vpmg_setPart: actual minima = (-11.075, -6.141, 33.9264) +Vpmg_setPart: actual maxima = (39.402, 45.492, 79.5646) +Vpmg_setPart: bflag[FRONT] = 0 +Vpmg_setPart: bflag[BACK] = 0 +Vpmg_setPart: bflag[LEFT] = 0 +Vpmg_setPart: bflag[RIGHT] = 0 +Vpmg_setPart: bflag[UP] = 0 +Vpmg_setPart: bflag[DOWN] = 0 +Vnm_tstart: starting timer 29 (Energy timer).. +Vpmg_energy: calculating only q-phi energy +Vpmg_qfEnergyVolume: Calculating energy +Vpmg_energy: qfEnergy = 2.301018949492E+04 kT +Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.437000e-03 +Vnm_tstart: starting timer 30 (Force timer).. +Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 2.000000e-06 +Vgrid_writeDX: Opening virtual socket... +Vgrid_writeDX: Writing to virtual socket... +Vgrid_writeDX: Writing comments for ASC format. +printEnergy: Performing global reduction (sum) +Vcom_reduce: Not compiled with MPI, doing simple copy. +Vnm_tstop: stopping timer 26 (APBS WALL CLOCK). CPU TIME = 2.815506e+00 +############################################################################## +# MC-shell I/O capture file. +# Creation Date and Time: Thu Dec 12 06:29:48 2024 + +############################################################################## +Vgrid_readDX: Grid dimensions 97 x 97 x 97 grid +Vgrid_readDX: Grid origin = (-11.075, -6.141, 33.9264) +Vgrid_readDX: Grid spacings = (0.525802, 0.537844, 0.475398) +Vgrid_readDX: allocating 97 x 97 x 97 doubles for storage diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_esmbedding/esm_embedding_output/1a0q_protein_processed.pdb_chain_0.pt b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_esmbedding/esm_embedding_output/1a0q_protein_processed.pdb_chain_0.pt new file mode 100644 index 0000000000000000000000000000000000000000..7b8121f83e3793c75ae94b34ccf57bc1ff933d3c --- /dev/null +++ b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_esmbedding/esm_embedding_output/1a0q_protein_processed.pdb_chain_0.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ec008c4743fd4bd8a3535a1c50a3b646dc94706a22d120c3c1c005cbbe3d140e +size 1081827 diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_esmbedding/esm_embedding_output/1a0q_protein_processed.pdb_chain_1.pt b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_esmbedding/esm_embedding_output/1a0q_protein_processed.pdb_chain_1.pt new file mode 100644 index 0000000000000000000000000000000000000000..f6526d4144ff14cbe5bb2e64918ed55d94b30849 --- /dev/null +++ b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_esmbedding/esm_embedding_output/1a0q_protein_processed.pdb_chain_1.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a44c7933486ef9e18a879335f7af013d245fe3f043f91bace657d2f604dc01a4 +size 1051107 diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_esmbedding/esm_embedding_pocket_output/1a0q_protein_processed_8A.pt b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_esmbedding/esm_embedding_pocket_output/1a0q_protein_processed_8A.pt new file mode 100644 index 0000000000000000000000000000000000000000..ab238ca0ed207765fc1c3af158196d512a848294 --- /dev/null +++ b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_esmbedding/esm_embedding_pocket_output/1a0q_protein_processed_8A.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:81aace9e8aff4d30e13db58f9458e925dfa16ddba70c4b518ddbf60b8b7879d3 +size 226614 diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_esmbedding/esm_embedding_pocket_output_for_train/esm2_3billion_pdbbind_embeddings.pt b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_esmbedding/esm_embedding_pocket_output_for_train/esm2_3billion_pdbbind_embeddings.pt new file mode 100644 index 0000000000000000000000000000000000000000..e706f86c386b91fd82bcd3e779b1a20e8515187e --- /dev/null +++ b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_esmbedding/esm_embedding_pocket_output_for_train/esm2_3billion_pdbbind_embeddings.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a76787b26d0f59cb36d6ffcc9d7a3409bd82acd5298ee6afb069702345e300d4 +size 226713 diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_esmbedding/test_samples.fasta b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_esmbedding/test_samples.fasta new file mode 100644 index 0000000000000000000000000000000000000000..68a11261e0abf9117091cbb1d04b13a1bbf7eb92 --- /dev/null +++ b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_1212/test_samples_esmbedding/test_samples.fasta @@ -0,0 +1,10 @@ +>1a0q_protein_processed.pdb_chain_0 +IELTQSPSSLSASLGGKVTITCKASQDIKKYIGWYQHKPGKQPRLLIHYTSTLLPGIPSR +FRGSGSGRDYSFSISNLEPEDIATYYCLQYYNLRTFGGGTKLEIKRADAAPTVSIFPPSS +EQLTSGGASVVCFLNNFYSKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLT +KDEYERHNSYTCEATHKTSTSPIVKSFNRNE +>1a0q_protein_processed.pdb_chain_1 +VQLQESDAELVKPGASVKISCKASGYTFTDHVIHWVKQKPEQGLEWIGYISPGNGDIKYN +EKFKGKATLTADKSSSTAYMQLNSLTSEDSAVYLCKRGYYVDYWGQGTTLTVSSAKTTPP +SVYPLAPSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSS +TWPSETVTCNVAHPASSTKVDKKIE diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/input_csv_files/test_samples.csv b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/input_csv_files/test_samples.csv new file mode 100644 index 0000000000000000000000000000000000000000..2db2cfdb404d4dc07d2b3624eb668702f11e2ad8 --- /dev/null +++ b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/input_csv_files/test_samples.csv @@ -0,0 +1,2 @@ +protein_path,pocket_path,ref_ligand,ligand_path,protein_surface +model/data/eval_sample_dirs/test_samples/1a0q/1a0q_protein_processed.pdb,model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.pdb,model/data/eval_sample_dirs/test_samples/1a0q/1a0q_ligand.sdf,model/data/eval_sample_dirs/test_samples/1a0q/1a0q_ligand.sdf,model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.ply diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.pdb b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.pdb new file mode 100644 index 0000000000000000000000000000000000000000..53546e2765095ec13097c32b7f3de52b4db6f9a6 --- /dev/null +++ b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.pdb @@ -0,0 +1,772 @@ +ATOM 1 N TYR L 32 14.312 10.130 62.578 1.00 0.00 N +ATOM 2 CA TYR L 32 14.247 11.523 62.165 1.00 0.00 C +ATOM 3 C TYR L 32 14.707 11.699 60.715 1.00 0.00 C +ATOM 4 O TYR L 32 15.768 12.240 60.379 1.00 0.00 O +ATOM 5 CB TYR L 32 15.104 12.396 63.109 1.00 0.00 C +ATOM 6 CG TYR L 32 14.485 12.598 64.489 1.00 0.00 C +ATOM 7 CD1 TYR L 32 14.719 11.657 65.495 1.00 0.00 C +ATOM 8 CD2 TYR L 32 13.642 13.690 64.742 1.00 0.00 C +ATOM 9 CE1 TYR L 32 14.126 11.804 66.750 1.00 0.00 C +ATOM 10 CE2 TYR L 32 13.045 13.845 66.000 1.00 0.00 C +ATOM 11 CZ TYR L 32 13.284 12.890 66.995 1.00 0.00 C +ATOM 12 OH TYR L 32 12.685 13.001 68.238 1.00 0.00 O +ATOM 13 H TYR L 32 15.044 9.912 62.973 1.00 0.00 H +ATOM 14 HA TYR L 32 13.322 11.809 62.218 1.00 0.00 H +ATOM 15 HB2 TYR L 32 15.977 11.986 63.212 1.00 0.00 H +ATOM 16 HB3 TYR L 32 15.244 13.263 62.696 1.00 0.00 H +ATOM 17 HD1 TYR L 32 15.273 10.929 65.328 1.00 0.00 H +ATOM 18 HD2 TYR L 32 13.479 14.314 64.072 1.00 0.00 H +ATOM 19 HE1 TYR L 32 14.291 11.181 67.420 1.00 0.00 H +ATOM 20 HE2 TYR L 32 12.495 14.575 66.172 1.00 0.00 H +ATOM 21 HH TYR L 32 12.830 12.303 68.683 1.00 0.00 H +ATOM 22 N ILE L 33 13.829 11.200 59.842 1.00 0.00 N +ATOM 23 CA ILE L 33 14.019 11.296 58.410 1.00 0.00 C +ATOM 24 C ILE L 33 12.763 11.801 57.694 1.00 0.00 C +ATOM 25 O ILE L 33 11.622 11.552 58.083 1.00 0.00 O +ATOM 26 CB ILE L 33 14.457 9.910 57.890 1.00 0.00 C +ATOM 27 CG1 ILE L 33 15.042 10.089 56.487 1.00 0.00 C +ATOM 28 CG2 ILE L 33 13.289 8.925 57.914 1.00 0.00 C +ATOM 29 CD1 ILE L 33 15.466 8.787 55.795 1.00 0.00 C +ATOM 30 H ILE L 33 13.106 10.796 60.073 1.00 0.00 H +ATOM 31 HA ILE L 33 14.708 11.951 58.219 1.00 0.00 H +ATOM 32 HB ILE L 33 15.138 9.531 58.467 1.00 0.00 H +ATOM 33 HG12 ILE L 33 14.385 10.537 55.931 1.00 0.00 H +ATOM 34 HG13 ILE L 33 15.812 10.676 56.544 1.00 0.00 H +ATOM 35 HG21 ILE L 33 13.586 8.063 57.584 1.00 0.00 H +ATOM 36 HG22 ILE L 33 12.965 8.829 58.823 1.00 0.00 H +ATOM 37 HG23 ILE L 33 12.573 9.258 57.350 1.00 0.00 H +ATOM 38 HD11 ILE L 33 15.824 8.989 54.916 1.00 0.00 H +ATOM 39 HD12 ILE L 33 16.146 8.344 56.327 1.00 0.00 H +ATOM 40 HD13 ILE L 33 14.697 8.203 55.704 1.00 0.00 H +ATOM 41 N GLY L 34 13.032 12.558 56.631 1.00 0.00 N +ATOM 42 CA GLY L 34 12.020 13.164 55.791 1.00 0.00 C +ATOM 43 C GLY L 34 12.242 12.853 54.311 1.00 0.00 C +ATOM 44 O GLY L 34 13.341 12.504 53.875 1.00 0.00 O +ATOM 45 H GLY L 34 13.835 12.734 56.377 1.00 0.00 H +ATOM 46 HA2 GLY L 34 11.144 12.845 56.060 1.00 0.00 H +ATOM 47 HA3 GLY L 34 12.024 14.125 55.923 1.00 0.00 H +ATOM 48 N TRP L 35 11.166 12.983 53.529 1.00 0.00 N +ATOM 49 CA TRP L 35 11.168 12.698 52.105 1.00 0.00 C +ATOM 50 C TRP L 35 10.498 13.842 51.367 1.00 0.00 C +ATOM 51 O TRP L 35 9.392 14.283 51.676 1.00 0.00 O +ATOM 52 CB TRP L 35 10.425 11.398 51.824 1.00 0.00 C +ATOM 53 CG TRP L 35 11.118 10.156 52.394 1.00 0.00 C +ATOM 54 CD1 TRP L 35 10.799 9.698 53.649 1.00 0.00 C +ATOM 55 CD2 TRP L 35 12.083 9.385 51.779 1.00 0.00 C +ATOM 56 NE1 TRP L 35 11.550 8.648 53.836 1.00 0.00 N +ATOM 57 CE2 TRP L 35 12.325 8.415 52.765 1.00 0.00 C +ATOM 58 CE3 TRP L 35 12.782 9.336 50.562 1.00 0.00 C +ATOM 59 CZ2 TRP L 35 13.258 7.392 52.554 1.00 0.00 C +ATOM 60 CZ3 TRP L 35 13.713 8.310 50.349 1.00 0.00 C +ATOM 61 CH2 TRP L 35 13.952 7.347 51.338 1.00 0.00 C +ATOM 62 H TRP L 35 10.402 13.245 53.825 1.00 0.00 H +ATOM 63 HA TRP L 35 12.084 12.603 51.800 1.00 0.00 H +ATOM 64 HB2 TRP L 35 9.531 11.459 52.196 1.00 0.00 H +ATOM 65 HB3 TRP L 35 10.327 11.292 50.865 1.00 0.00 H +ATOM 66 HD1 TRP L 35 10.179 10.060 54.240 1.00 0.00 H +ATOM 67 HE1 TRP L 35 11.549 8.169 54.550 1.00 0.00 H +ATOM 68 HE3 TRP L 35 12.629 9.977 49.905 1.00 0.00 H +ATOM 69 HZ2 TRP L 35 13.414 6.753 53.211 1.00 0.00 H +ATOM 70 HZ3 TRP L 35 14.176 8.268 49.544 1.00 0.00 H +ATOM 71 HH2 TRP L 35 14.575 6.674 51.186 1.00 0.00 H +ATOM 72 N TYR L 36 11.256 14.344 50.394 1.00 0.00 N +ATOM 73 CA TYR L 36 10.893 15.469 49.549 1.00 0.00 C +ATOM 74 C TYR L 36 10.715 15.118 48.075 1.00 0.00 C +ATOM 75 O TYR L 36 11.365 14.235 47.514 1.00 0.00 O +ATOM 76 CB TYR L 36 11.957 16.560 49.629 1.00 0.00 C +ATOM 77 CG TYR L 36 11.952 17.427 50.882 1.00 0.00 C +ATOM 78 CD1 TYR L 36 12.630 17.038 52.046 1.00 0.00 C +ATOM 79 CD2 TYR L 36 11.280 18.650 50.839 1.00 0.00 C +ATOM 80 CE1 TYR L 36 12.636 17.880 53.159 1.00 0.00 C +ATOM 81 CE2 TYR L 36 11.289 19.492 51.950 1.00 0.00 C +ATOM 82 CZ TYR L 36 11.965 19.101 53.103 1.00 0.00 C +ATOM 83 OH TYR L 36 11.960 19.942 54.195 1.00 0.00 O +ATOM 84 H TYR L 36 12.030 14.021 50.203 1.00 0.00 H +ATOM 85 HA TYR L 36 10.036 15.768 49.892 1.00 0.00 H +ATOM 86 HB2 TYR L 36 12.828 16.140 49.554 1.00 0.00 H +ATOM 87 HB3 TYR L 36 11.855 17.140 48.858 1.00 0.00 H +ATOM 88 HD1 TYR L 36 13.074 16.222 52.076 1.00 0.00 H +ATOM 89 HD2 TYR L 36 10.826 18.903 50.068 1.00 0.00 H +ATOM 90 HE1 TYR L 36 13.085 17.628 53.934 1.00 0.00 H +ATOM 91 HE2 TYR L 36 10.846 20.309 51.921 1.00 0.00 H +ATOM 92 HH TYR L 36 11.232 20.359 54.224 1.00 0.00 H +ATOM 93 N PRO L 44 10.686 22.095 46.250 1.00 0.00 N +ATOM 94 CA PRO L 44 10.947 20.916 47.065 1.00 0.00 C +ATOM 95 C PRO L 44 9.788 20.935 48.041 1.00 0.00 C +ATOM 96 O PRO L 44 9.539 21.889 48.776 1.00 0.00 O +ATOM 97 CB PRO L 44 12.288 21.157 47.685 1.00 0.00 C +ATOM 98 CG PRO L 44 12.916 22.198 46.785 1.00 0.00 C +ATOM 99 CD PRO L 44 11.723 23.104 46.442 1.00 0.00 C +ATOM 100 HA PRO L 44 10.989 20.052 46.626 1.00 0.00 H +ATOM 101 HB2 PRO L 44 12.207 21.477 48.597 1.00 0.00 H +ATOM 102 HB3 PRO L 44 12.818 20.345 47.715 1.00 0.00 H +ATOM 103 HG2 PRO L 44 13.622 22.686 47.236 1.00 0.00 H +ATOM 104 HG3 PRO L 44 13.308 21.801 45.992 1.00 0.00 H +ATOM 105 HD2 PRO L 44 11.510 23.723 47.157 1.00 0.00 H +ATOM 106 HD3 PRO L 44 11.877 23.634 45.644 1.00 0.00 H +ATOM 107 N LEU L 46 7.702 18.790 50.909 1.00 0.00 N +ATOM 108 CA LEU L 46 7.749 17.710 51.882 1.00 0.00 C +ATOM 109 C LEU L 46 6.476 16.886 51.821 1.00 0.00 C +ATOM 110 O LEU L 46 5.339 17.358 51.732 1.00 0.00 O +ATOM 111 CB LEU L 46 7.959 18.293 53.279 1.00 0.00 C +ATOM 112 CG LEU L 46 7.969 17.402 54.512 1.00 0.00 C +ATOM 113 CD1 LEU L 46 9.093 16.392 54.492 1.00 0.00 C +ATOM 114 CD2 LEU L 46 8.131 18.318 55.711 1.00 0.00 C +ATOM 115 H LEU L 46 7.548 19.570 51.238 1.00 0.00 H +ATOM 116 HA LEU L 46 8.492 17.122 51.675 1.00 0.00 H +ATOM 117 HB2 LEU L 46 8.806 18.765 53.264 1.00 0.00 H +ATOM 118 HB3 LEU L 46 7.266 18.958 53.416 1.00 0.00 H +ATOM 119 HG LEU L 46 7.144 16.893 54.545 1.00 0.00 H +ATOM 120 HD11 LEU L 46 9.056 15.851 55.296 1.00 0.00 H +ATOM 121 HD12 LEU L 46 9.001 15.821 53.713 1.00 0.00 H +ATOM 122 HD13 LEU L 46 9.944 16.856 54.454 1.00 0.00 H +ATOM 123 HD21 LEU L 46 8.143 17.789 56.524 1.00 0.00 H +ATOM 124 HD22 LEU L 46 8.964 18.809 55.633 1.00 0.00 H +ATOM 125 HD23 LEU L 46 7.390 18.943 55.743 1.00 0.00 H +ATOM 126 N LEU L 47 6.779 15.600 51.792 1.00 0.00 N +ATOM 127 CA LEU L 47 5.780 14.565 51.677 1.00 0.00 C +ATOM 128 C LEU L 47 5.617 13.771 52.950 1.00 0.00 C +ATOM 129 O LEU L 47 4.505 13.476 53.374 1.00 0.00 O +ATOM 130 CB LEU L 47 6.155 13.587 50.582 1.00 0.00 C +ATOM 131 CG LEU L 47 6.416 14.136 49.200 1.00 0.00 C +ATOM 132 CD1 LEU L 47 6.963 13.008 48.363 1.00 0.00 C +ATOM 133 CD2 LEU L 47 5.161 14.769 48.630 1.00 0.00 C +ATOM 134 H LEU L 47 7.585 15.303 51.840 1.00 0.00 H +ATOM 135 HA LEU L 47 4.947 15.020 51.476 1.00 0.00 H +ATOM 136 HB2 LEU L 47 6.951 13.112 50.868 1.00 0.00 H +ATOM 137 HB3 LEU L 47 5.443 12.932 50.512 1.00 0.00 H +ATOM 138 HG LEU L 47 7.072 14.851 49.216 1.00 0.00 H +ATOM 139 HD11 LEU L 47 7.142 13.328 47.465 1.00 0.00 H +ATOM 140 HD12 LEU L 47 7.786 12.680 48.759 1.00 0.00 H +ATOM 141 HD13 LEU L 47 6.314 12.288 48.325 1.00 0.00 H +ATOM 142 HD21 LEU L 47 5.347 15.116 47.743 1.00 0.00 H +ATOM 143 HD22 LEU L 47 4.458 14.102 48.575 1.00 0.00 H +ATOM 144 HD23 LEU L 47 4.874 15.494 49.206 1.00 0.00 H +ATOM 145 N ILE L 48 6.757 13.332 53.490 1.00 0.00 N +ATOM 146 CA ILE L 48 6.793 12.493 54.671 1.00 0.00 C +ATOM 147 C ILE L 48 7.843 12.962 55.673 1.00 0.00 C +ATOM 148 O ILE L 48 8.981 13.222 55.302 1.00 0.00 O +ATOM 149 CB ILE L 48 7.078 11.036 54.223 1.00 0.00 C +ATOM 150 CG1 ILE L 48 5.915 10.505 53.411 1.00 0.00 C +ATOM 151 CG2 ILE L 48 7.264 10.141 55.432 1.00 0.00 C +ATOM 152 CD1 ILE L 48 6.203 9.155 52.770 1.00 0.00 C +ATOM 153 H ILE L 48 7.534 13.519 53.172 1.00 0.00 H +ATOM 154 HA ILE L 48 5.936 12.547 55.123 1.00 0.00 H +ATOM 155 HB ILE L 48 7.886 11.037 53.686 1.00 0.00 H +ATOM 156 HG12 ILE L 48 5.137 10.425 53.984 1.00 0.00 H +ATOM 157 HG13 ILE L 48 5.692 11.146 52.717 1.00 0.00 H +ATOM 158 HG21 ILE L 48 7.441 9.234 55.139 1.00 0.00 H +ATOM 159 HG22 ILE L 48 8.012 10.462 55.960 1.00 0.00 H +ATOM 160 HG23 ILE L 48 6.458 10.154 55.972 1.00 0.00 H +ATOM 161 HD11 ILE L 48 5.428 8.864 52.265 1.00 0.00 H +ATOM 162 HD12 ILE L 48 6.965 9.235 52.175 1.00 0.00 H +ATOM 163 HD13 ILE L 48 6.400 8.504 53.461 1.00 0.00 H +ATOM 164 N HIS L 49 7.464 13.119 56.946 1.00 0.00 N +ATOM 165 CA HIS L 49 8.423 13.387 58.004 1.00 0.00 C +ATOM 166 C HIS L 49 8.279 12.359 59.129 1.00 0.00 C +ATOM 167 O HIS L 49 7.236 11.723 59.271 1.00 0.00 O +ATOM 168 CB HIS L 49 8.193 14.809 58.501 1.00 0.00 C +ATOM 169 CG HIS L 49 7.023 14.921 59.448 1.00 0.00 C +ATOM 170 ND1 HIS L 49 5.714 14.895 59.226 1.00 0.00 N +ATOM 171 CD2 HIS L 49 7.231 15.016 60.794 1.00 0.00 C +ATOM 172 CE1 HIS L 49 5.131 14.960 60.388 1.00 0.00 C +ATOM 173 NE2 HIS L 49 6.056 15.027 61.318 1.00 0.00 N +ATOM 174 H HIS L 49 6.647 13.072 57.212 1.00 0.00 H +ATOM 175 HA HIS L 49 9.330 13.310 57.670 1.00 0.00 H +ATOM 176 HB2 HIS L 49 8.995 15.124 58.947 1.00 0.00 H +ATOM 177 HB3 HIS L 49 8.044 15.392 57.740 1.00 0.00 H +ATOM 178 HD1 HIS L 49 5.325 14.845 58.460 1.00 0.00 H +ATOM 179 HD2 HIS L 49 8.047 15.063 61.237 1.00 0.00 H +ATOM 180 HE1 HIS L 49 4.213 14.959 60.535 1.00 0.00 H +ATOM 181 HE2 HIS L 49 5.898 15.072 62.162 1.00 0.00 H +ATOM 182 N TYR L 50 9.318 12.255 59.965 1.00 0.00 N +ATOM 183 CA TYR L 50 9.470 11.280 61.052 1.00 0.00 C +ATOM 184 C TYR L 50 9.158 9.857 60.595 1.00 0.00 C +ATOM 185 O TYR L 50 8.327 9.128 61.151 1.00 0.00 O +ATOM 186 CB TYR L 50 8.574 11.605 62.280 1.00 0.00 C +ATOM 187 CG TYR L 50 9.031 10.813 63.509 1.00 0.00 C +ATOM 188 CD1 TYR L 50 10.293 11.085 64.047 1.00 0.00 C +ATOM 189 CD2 TYR L 50 8.231 9.808 64.075 1.00 0.00 C +ATOM 190 CE1 TYR L 50 10.765 10.363 65.141 1.00 0.00 C +ATOM 191 CE2 TYR L 50 8.700 9.075 65.170 1.00 0.00 C +ATOM 192 CZ TYR L 50 9.967 9.361 65.692 1.00 0.00 C +ATOM 193 OH TYR L 50 10.469 8.632 66.752 1.00 0.00 O +ATOM 194 H TYR L 50 9.994 12.784 59.909 1.00 0.00 H +ATOM 195 HA TYR L 50 10.402 11.342 61.315 1.00 0.00 H +ATOM 196 HB2 TYR L 50 8.610 12.555 62.470 1.00 0.00 H +ATOM 197 HB3 TYR L 50 7.650 11.392 62.077 1.00 0.00 H +ATOM 198 HD1 TYR L 50 10.821 11.753 63.672 1.00 0.00 H +ATOM 199 HD2 TYR L 50 7.389 9.630 63.722 1.00 0.00 H +ATOM 200 HE1 TYR L 50 11.603 10.547 65.500 1.00 0.00 H +ATOM 201 HE2 TYR L 50 8.176 8.405 65.547 1.00 0.00 H +ATOM 202 HH TYR L 50 11.147 9.019 67.062 1.00 0.00 H +ATOM 203 N THR L 51 9.879 9.519 59.518 1.00 0.00 N +ATOM 204 CA THR L 51 9.793 8.249 58.813 1.00 0.00 C +ATOM 205 C THR L 51 8.465 7.963 58.120 1.00 0.00 C +ATOM 206 O THR L 51 8.465 7.793 56.906 1.00 0.00 O +ATOM 207 CB THR L 51 10.134 7.077 59.803 1.00 0.00 C +ATOM 208 OG1 THR L 51 11.500 7.254 60.148 1.00 0.00 O +ATOM 209 CG2 THR L 51 9.955 5.688 59.234 1.00 0.00 C +ATOM 210 H THR L 51 10.455 10.053 59.169 1.00 0.00 H +ATOM 211 HA THR L 51 10.441 8.315 58.094 1.00 0.00 H +ATOM 212 HB THR L 51 9.519 7.125 60.552 1.00 0.00 H +ATOM 213 HG1 THR L 51 11.570 7.882 60.702 1.00 0.00 H +ATOM 214 HG21 THR L 51 10.186 5.030 59.908 1.00 0.00 H +ATOM 215 HG22 THR L 51 9.031 5.565 58.965 1.00 0.00 H +ATOM 216 HG23 THR L 51 10.533 5.577 58.463 1.00 0.00 H +ATOM 217 N LEU L 55 2.597 14.114 55.274 1.00 0.00 N +ATOM 218 CA LEU L 55 2.210 15.493 55.451 1.00 0.00 C +ATOM 219 C LEU L 55 0.795 15.673 54.875 1.00 0.00 C +ATOM 220 O LEU L 55 0.325 14.772 54.172 1.00 0.00 O +ATOM 221 CB LEU L 55 3.266 16.374 54.771 1.00 0.00 C +ATOM 222 CG LEU L 55 3.923 17.218 55.873 1.00 0.00 C +ATOM 223 CD1 LEU L 55 5.082 16.445 56.435 1.00 0.00 C +ATOM 224 CD2 LEU L 55 4.355 18.567 55.350 1.00 0.00 C +ATOM 225 H LEU L 55 3.097 13.952 54.593 1.00 0.00 H +ATOM 226 HA LEU L 55 2.174 15.755 56.384 1.00 0.00 H +ATOM 227 HB2 LEU L 55 3.927 15.829 54.316 1.00 0.00 H +ATOM 228 HB3 LEU L 55 2.858 16.943 54.100 1.00 0.00 H +ATOM 229 HG LEU L 55 3.280 17.392 56.578 1.00 0.00 H +ATOM 230 HD11 LEU L 55 5.509 16.965 57.134 1.00 0.00 H +ATOM 231 HD12 LEU L 55 4.763 15.607 56.805 1.00 0.00 H +ATOM 232 HD13 LEU L 55 5.723 16.264 55.730 1.00 0.00 H +ATOM 233 HD21 LEU L 55 4.765 19.076 56.067 1.00 0.00 H +ATOM 234 HD22 LEU L 55 4.996 18.446 54.632 1.00 0.00 H +ATOM 235 HD23 LEU L 55 3.582 19.047 55.015 1.00 0.00 H +ATOM 236 N CYS L 88 15.699 11.946 50.338 1.00 0.00 N +ATOM 237 CA CYS L 88 15.511 11.735 51.760 1.00 0.00 C +ATOM 238 C CYS L 88 16.321 12.825 52.441 1.00 0.00 C +ATOM 239 O CYS L 88 17.158 13.492 51.826 1.00 0.00 O +ATOM 240 CB CYS L 88 16.016 10.377 52.235 1.00 0.00 C +ATOM 241 SG CYS L 88 17.772 9.998 52.046 1.00 0.00 S +ATOM 242 H CYS L 88 16.400 11.579 50.001 1.00 0.00 H +ATOM 243 HA CYS L 88 14.564 11.761 51.970 1.00 0.00 H +ATOM 244 HB2 CYS L 88 15.795 10.293 53.176 1.00 0.00 H +ATOM 245 HB3 CYS L 88 15.514 9.694 51.763 1.00 0.00 H +ATOM 246 N LEU L 89 16.043 13.029 53.722 1.00 0.00 N +ATOM 247 CA LEU L 89 16.713 14.048 54.505 1.00 0.00 C +ATOM 248 C LEU L 89 16.689 13.667 55.970 1.00 0.00 C +ATOM 249 O LEU L 89 15.617 13.594 56.568 1.00 0.00 O +ATOM 250 CB LEU L 89 16.027 15.402 54.368 1.00 0.00 C +ATOM 251 CG LEU L 89 16.540 16.515 55.278 1.00 0.00 C +ATOM 252 CD1 LEU L 89 17.841 17.089 54.757 1.00 0.00 C +ATOM 253 CD2 LEU L 89 15.485 17.585 55.361 1.00 0.00 C +ATOM 254 H LEU L 89 15.458 12.577 54.161 1.00 0.00 H +ATOM 255 HA LEU L 89 17.623 14.113 54.174 1.00 0.00 H +ATOM 256 HB2 LEU L 89 16.115 15.696 53.448 1.00 0.00 H +ATOM 257 HB3 LEU L 89 15.080 15.282 54.538 1.00 0.00 H +ATOM 258 HG LEU L 89 16.718 16.155 56.161 1.00 0.00 H +ATOM 259 HD11 LEU L 89 18.145 17.793 55.351 1.00 0.00 H +ATOM 260 HD12 LEU L 89 18.511 16.388 54.716 1.00 0.00 H +ATOM 261 HD13 LEU L 89 17.701 17.454 53.869 1.00 0.00 H +ATOM 262 HD21 LEU L 89 15.795 18.302 55.937 1.00 0.00 H +ATOM 263 HD22 LEU L 89 15.310 17.936 54.474 1.00 0.00 H +ATOM 264 HD23 LEU L 89 14.669 17.208 55.726 1.00 0.00 H +ATOM 265 N GLN L 90 17.859 13.444 56.572 1.00 0.00 N +ATOM 266 CA GLN L 90 17.890 13.187 57.995 1.00 0.00 C +ATOM 267 C GLN L 90 18.035 14.545 58.657 1.00 0.00 C +ATOM 268 O GLN L 90 18.791 15.413 58.205 1.00 0.00 O +ATOM 269 CB GLN L 90 19.071 12.260 58.373 1.00 0.00 C +ATOM 270 CG GLN L 90 20.523 12.728 58.305 1.00 0.00 C +ATOM 271 CD GLN L 90 20.929 13.693 59.410 1.00 0.00 C +ATOM 272 OE1 GLN L 90 20.415 13.632 60.525 1.00 0.00 O +ATOM 273 NE2 GLN L 90 21.809 14.648 59.135 1.00 0.00 N +ATOM 274 H GLN L 90 18.624 13.439 56.179 1.00 0.00 H +ATOM 275 HA GLN L 90 17.085 12.731 58.287 1.00 0.00 H +ATOM 276 HB2 GLN L 90 18.915 11.966 59.284 1.00 0.00 H +ATOM 277 HB3 GLN L 90 19.003 11.476 57.806 1.00 0.00 H +ATOM 278 HG2 GLN L 90 21.103 11.951 58.341 1.00 0.00 H +ATOM 279 HG3 GLN L 90 20.673 13.155 57.447 1.00 0.00 H +ATOM 280 HE21 GLN L 90 22.168 14.690 58.355 1.00 0.00 H +ATOM 281 HE22 GLN L 90 22.020 15.225 59.737 1.00 0.00 H +ATOM 282 N TYR L 91 17.281 14.744 59.729 1.00 0.00 N +ATOM 283 CA TYR L 91 17.406 15.966 60.497 1.00 0.00 C +ATOM 284 C TYR L 91 17.627 15.628 61.974 1.00 0.00 C +ATOM 285 O TYR L 91 17.242 16.365 62.886 1.00 0.00 O +ATOM 286 CB TYR L 91 16.140 16.827 60.272 1.00 0.00 C +ATOM 287 CG TYR L 91 14.803 16.132 60.501 1.00 0.00 C +ATOM 288 CD1 TYR L 91 14.283 15.288 59.521 1.00 0.00 C +ATOM 289 CD2 TYR L 91 14.108 16.327 61.695 1.00 0.00 C +ATOM 290 CE1 TYR L 91 13.074 14.635 59.732 1.00 0.00 C +ATOM 291 CE2 TYR L 91 12.896 15.674 61.900 1.00 0.00 C +ATOM 292 CZ TYR L 91 12.392 14.833 60.918 1.00 0.00 C +ATOM 293 OH TYR L 91 11.196 14.193 61.118 1.00 0.00 O +ATOM 294 H TYR L 91 16.696 14.187 60.025 1.00 0.00 H +ATOM 295 HA TYR L 91 18.175 16.480 60.205 1.00 0.00 H +ATOM 296 HB2 TYR L 91 16.187 17.598 60.859 1.00 0.00 H +ATOM 297 HB3 TYR L 91 16.157 17.162 59.362 1.00 0.00 H +ATOM 298 HD1 TYR L 91 14.746 15.161 58.724 1.00 0.00 H +ATOM 299 HD2 TYR L 91 14.453 16.890 62.350 1.00 0.00 H +ATOM 300 HE1 TYR L 91 12.727 14.069 59.080 1.00 0.00 H +ATOM 301 HE2 TYR L 91 12.426 15.801 62.692 1.00 0.00 H +ATOM 302 HH TYR L 91 10.938 14.321 61.907 1.00 0.00 H +ATOM 303 N TYR L 92 18.299 14.486 62.203 1.00 0.00 N +ATOM 304 CA TYR L 92 18.618 14.014 63.544 1.00 0.00 C +ATOM 305 C TYR L 92 19.750 14.825 64.162 1.00 0.00 C +ATOM 306 O TYR L 92 19.683 15.191 65.337 1.00 0.00 O +ATOM 307 CB TYR L 92 19.005 12.522 63.499 1.00 0.00 C +ATOM 308 CG TYR L 92 19.439 12.001 64.864 1.00 0.00 C +ATOM 309 CD1 TYR L 92 18.573 12.079 65.968 1.00 0.00 C +ATOM 310 CD2 TYR L 92 20.743 11.521 65.027 1.00 0.00 C +ATOM 311 CE1 TYR L 92 19.016 11.694 67.236 1.00 0.00 C +ATOM 312 CE2 TYR L 92 21.191 11.133 66.290 1.00 0.00 C +ATOM 313 CZ TYR L 92 20.327 11.226 67.385 1.00 0.00 C +ATOM 314 OH TYR L 92 20.796 10.870 68.636 1.00 0.00 O +ATOM 315 H TYR L 92 18.579 13.968 61.576 1.00 0.00 H +ATOM 316 HA TYR L 92 17.829 14.127 64.097 1.00 0.00 H +ATOM 317 HB2 TYR L 92 18.250 12.003 63.181 1.00 0.00 H +ATOM 318 HB3 TYR L 92 19.725 12.395 62.862 1.00 0.00 H +ATOM 319 HD1 TYR L 92 17.703 12.388 65.854 1.00 0.00 H +ATOM 320 HD2 TYR L 92 21.311 11.461 64.293 1.00 0.00 H +ATOM 321 HE1 TYR L 92 18.448 11.748 67.970 1.00 0.00 H +ATOM 322 HE2 TYR L 92 22.058 10.815 66.403 1.00 0.00 H +ATOM 323 HH TYR L 92 20.149 10.655 69.127 1.00 0.00 H +ATOM 324 N LEU L 94 21.976 17.934 62.619 1.00 0.00 N +ATOM 325 CA LEU L 94 22.087 18.878 61.513 1.00 0.00 C +ATOM 326 C LEU L 94 21.223 18.366 60.342 1.00 0.00 C +ATOM 327 O LEU L 94 20.175 17.761 60.601 1.00 0.00 O +ATOM 328 CB LEU L 94 23.585 19.034 61.127 1.00 0.00 C +ATOM 329 CG LEU L 94 24.616 19.486 62.180 1.00 0.00 C +ATOM 330 CD1 LEU L 94 25.949 19.724 61.495 1.00 0.00 C +ATOM 331 CD2 LEU L 94 24.187 20.789 62.852 1.00 0.00 C +ATOM 332 H LEU L 94 21.665 18.294 63.335 1.00 0.00 H +ATOM 333 HA LEU L 94 21.760 19.757 61.762 1.00 0.00 H +ATOM 334 HB2 LEU L 94 23.883 18.178 60.782 1.00 0.00 H +ATOM 335 HB3 LEU L 94 23.628 19.666 60.393 1.00 0.00 H +ATOM 336 HG LEU L 94 24.685 18.791 62.853 1.00 0.00 H +ATOM 337 HD11 LEU L 94 26.604 20.009 62.151 1.00 0.00 H +ATOM 338 HD12 LEU L 94 26.249 18.902 61.075 1.00 0.00 H +ATOM 339 HD13 LEU L 94 25.848 20.413 60.820 1.00 0.00 H +ATOM 340 HD21 LEU L 94 24.852 21.049 63.508 1.00 0.00 H +ATOM 341 HD22 LEU L 94 24.103 21.486 62.183 1.00 0.00 H +ATOM 342 HD23 LEU L 94 23.332 20.660 63.292 1.00 0.00 H +ATOM 343 N ARG L 96 21.561 18.608 59.062 1.00 0.00 N +ATOM 344 CA ARG L 96 20.810 18.081 57.923 1.00 0.00 C +ATOM 345 C ARG L 96 21.689 17.485 56.841 1.00 0.00 C +ATOM 346 O ARG L 96 22.782 17.976 56.552 1.00 0.00 O +ATOM 347 CB ARG L 96 19.968 19.149 57.243 1.00 0.00 C +ATOM 348 CG ARG L 96 18.632 19.432 57.901 1.00 0.00 C +ATOM 349 CD ARG L 96 18.730 20.695 58.715 1.00 0.00 C +ATOM 350 NE ARG L 96 17.505 20.934 59.459 1.00 0.00 N +ATOM 351 CZ ARG L 96 17.385 20.602 60.747 1.00 0.00 C +ATOM 352 NH1 ARG L 96 18.368 20.023 61.434 1.00 0.00 N +ATOM 353 NH2 ARG L 96 16.264 20.900 61.377 1.00 0.00 N +ATOM 354 H ARG L 96 22.239 19.087 58.837 1.00 0.00 H +ATOM 355 HA ARG L 96 20.254 17.391 58.317 1.00 0.00 H +ATOM 356 HB2 ARG L 96 20.479 19.973 57.213 1.00 0.00 H +ATOM 357 HB3 ARG L 96 19.810 18.880 56.325 1.00 0.00 H +ATOM 358 HG2 ARG L 96 17.941 19.524 57.226 1.00 0.00 H +ATOM 359 HG3 ARG L 96 18.377 18.689 58.469 1.00 0.00 H +ATOM 360 HD2 ARG L 96 19.478 20.630 59.330 1.00 0.00 H +ATOM 361 HD3 ARG L 96 18.908 21.448 58.130 1.00 0.00 H +ATOM 362 HE ARG L 96 16.838 21.300 59.058 1.00 0.00 H +ATOM 363 HH11 ARG L 96 19.117 19.849 61.049 1.00 0.00 H +ATOM 364 HH12 ARG L 96 18.254 19.824 62.263 1.00 0.00 H +ATOM 365 HH21 ARG L 96 15.629 21.300 60.958 1.00 0.00 H +ATOM 366 HH22 ARG L 96 16.169 20.694 62.207 1.00 0.00 H +ATOM 367 N THR L 97 21.204 16.397 56.243 1.00 0.00 N +ATOM 368 CA THR L 97 21.912 15.750 55.152 1.00 0.00 C +ATOM 369 C THR L 97 20.894 15.192 54.162 1.00 0.00 C +ATOM 370 O THR L 97 19.972 14.466 54.540 1.00 0.00 O +ATOM 371 CB THR L 97 22.795 14.589 55.660 1.00 0.00 C +ATOM 372 OG1 THR L 97 23.647 15.131 56.655 1.00 0.00 O +ATOM 373 CG2 THR L 97 23.655 13.962 54.563 1.00 0.00 C +ATOM 374 H THR L 97 20.462 16.020 56.459 1.00 0.00 H +ATOM 375 HA THR L 97 22.484 16.409 54.729 1.00 0.00 H +ATOM 376 HB THR L 97 22.219 13.885 55.996 1.00 0.00 H +ATOM 377 HG1 THR L 97 24.447 15.051 56.413 1.00 0.00 H +ATOM 378 HG21 THR L 97 24.185 13.242 54.939 1.00 0.00 H +ATOM 379 HG22 THR L 97 23.082 13.610 53.864 1.00 0.00 H +ATOM 380 HG23 THR L 97 24.244 14.636 54.189 1.00 0.00 H +ATOM 381 N PHE L 98 21.016 15.566 52.886 1.00 0.00 N +ATOM 382 CA PHE L 98 20.170 14.989 51.854 1.00 0.00 C +ATOM 383 C PHE L 98 20.765 13.709 51.310 1.00 0.00 C +ATOM 384 O PHE L 98 21.960 13.441 51.438 1.00 0.00 O +ATOM 385 CB PHE L 98 19.997 15.910 50.665 1.00 0.00 C +ATOM 386 CG PHE L 98 19.142 17.125 50.938 1.00 0.00 C +ATOM 387 CD1 PHE L 98 17.749 17.014 50.902 1.00 0.00 C +ATOM 388 CD2 PHE L 98 19.757 18.342 51.226 1.00 0.00 C +ATOM 389 CE1 PHE L 98 16.970 18.145 51.159 1.00 0.00 C +ATOM 390 CE2 PHE L 98 18.971 19.461 51.482 1.00 0.00 C +ATOM 391 CZ PHE L 98 17.580 19.364 51.449 1.00 0.00 C +ATOM 392 H PHE L 98 21.581 16.150 52.604 1.00 0.00 H +ATOM 393 HA PHE L 98 19.316 14.831 52.286 1.00 0.00 H +ATOM 394 HB2 PHE L 98 20.872 16.204 50.367 1.00 0.00 H +ATOM 395 HB3 PHE L 98 19.603 15.408 49.935 1.00 0.00 H +ATOM 396 HD1 PHE L 98 17.346 16.198 50.710 1.00 0.00 H +ATOM 397 HD2 PHE L 98 20.685 18.406 51.247 1.00 0.00 H +ATOM 398 HE1 PHE L 98 16.042 18.084 51.136 1.00 0.00 H +ATOM 399 HE2 PHE L 98 19.374 20.276 51.676 1.00 0.00 H +ATOM 400 HZ PHE L 98 17.058 20.115 51.621 1.00 0.00 H +TER 401 PHE L 98 +ATOM 401 N HIS H 32 11.992 31.978 62.824 1.00 0.00 N +ATOM 402 CA HIS H 32 12.510 30.799 62.118 1.00 0.00 C +ATOM 403 C HIS H 32 13.969 30.933 61.705 1.00 0.00 C +ATOM 404 O HIS H 32 14.508 32.038 61.597 1.00 0.00 O +ATOM 405 CB HIS H 32 11.803 30.499 60.796 1.00 0.00 C +ATOM 406 CG HIS H 32 10.289 30.528 60.746 1.00 0.00 C +ATOM 407 ND1 HIS H 32 9.441 29.527 60.562 1.00 0.00 N +ATOM 408 CD2 HIS H 32 9.552 31.675 60.845 1.00 0.00 C +ATOM 409 CE1 HIS H 32 8.232 30.027 60.544 1.00 0.00 C +ATOM 410 NE2 HIS H 32 8.314 31.322 60.713 1.00 0.00 N +ATOM 411 H HIS H 32 12.305 32.725 62.535 1.00 0.00 H +ATOM 412 HA HIS H 32 12.366 30.101 62.776 1.00 0.00 H +ATOM 413 HB2 HIS H 32 12.129 31.134 60.139 1.00 0.00 H +ATOM 414 HB3 HIS H 32 12.088 29.619 60.505 1.00 0.00 H +ATOM 415 HD1 HIS H 32 9.648 28.697 60.471 1.00 0.00 H +ATOM 416 HD2 HIS H 32 9.875 32.536 60.980 1.00 0.00 H +ATOM 417 HE1 HIS H 32 7.446 29.543 60.430 1.00 0.00 H +ATOM 418 HE2 HIS H 32 7.643 31.860 60.733 1.00 0.00 H +ATOM 419 N VAL H 33 14.608 29.786 61.428 1.00 0.00 N +ATOM 420 CA VAL H 33 15.965 29.783 60.888 1.00 0.00 C +ATOM 421 C VAL H 33 15.966 29.831 59.353 1.00 0.00 C +ATOM 422 O VAL H 33 14.944 29.581 58.710 1.00 0.00 O +ATOM 423 CB VAL H 33 16.737 28.525 61.360 1.00 0.00 C +ATOM 424 CG1 VAL H 33 16.853 28.571 62.865 1.00 0.00 C +ATOM 425 CG2 VAL H 33 16.039 27.250 60.938 1.00 0.00 C +ATOM 426 H VAL H 33 14.269 29.005 61.547 1.00 0.00 H +ATOM 427 HA VAL H 33 16.406 30.580 61.221 1.00 0.00 H +ATOM 428 HB VAL H 33 17.615 28.525 60.949 1.00 0.00 H +ATOM 429 HG11 VAL H 33 17.335 27.789 63.177 1.00 0.00 H +ATOM 430 HG12 VAL H 33 17.333 29.372 63.128 1.00 0.00 H +ATOM 431 HG13 VAL H 33 15.966 28.582 63.258 1.00 0.00 H +ATOM 432 HG21 VAL H 33 16.547 26.485 61.249 1.00 0.00 H +ATOM 433 HG22 VAL H 33 15.149 27.225 61.324 1.00 0.00 H +ATOM 434 HG23 VAL H 33 15.972 27.222 59.971 1.00 0.00 H +ATOM 435 N ILE H 34 17.096 30.197 58.735 1.00 0.00 N +ATOM 436 CA ILE H 34 17.226 30.215 57.283 1.00 0.00 C +ATOM 437 C ILE H 34 18.340 29.257 56.901 1.00 0.00 C +ATOM 438 O ILE H 34 19.481 29.432 57.322 1.00 0.00 O +ATOM 439 CB ILE H 34 17.564 31.652 56.763 1.00 0.00 C +ATOM 440 CG1 ILE H 34 16.397 32.615 57.038 1.00 0.00 C +ATOM 441 CG2 ILE H 34 17.878 31.599 55.256 1.00 0.00 C +ATOM 442 CD1 ILE H 34 15.072 32.353 56.286 1.00 0.00 C +ATOM 443 H ILE H 34 17.807 30.441 59.152 1.00 0.00 H +ATOM 444 HA ILE H 34 16.385 29.947 56.880 1.00 0.00 H +ATOM 445 HB ILE H 34 18.344 31.982 57.236 1.00 0.00 H +ATOM 446 HG12 ILE H 34 16.211 32.598 57.990 1.00 0.00 H +ATOM 447 HG13 ILE H 34 16.692 33.514 56.823 1.00 0.00 H +ATOM 448 HG21 ILE H 34 18.087 32.491 54.937 1.00 0.00 H +ATOM 449 HG22 ILE H 34 18.638 31.016 55.104 1.00 0.00 H +ATOM 450 HG23 ILE H 34 17.107 31.257 54.776 1.00 0.00 H +ATOM 451 HD11 ILE H 34 14.417 33.022 56.541 1.00 0.00 H +ATOM 452 HD12 ILE H 34 15.227 32.401 55.330 1.00 0.00 H +ATOM 453 HD13 ILE H 34 14.739 31.471 56.515 1.00 0.00 H +ATOM 454 N HIS H 35 18.009 28.230 56.116 1.00 0.00 N +ATOM 455 CA HIS H 35 18.999 27.276 55.625 1.00 0.00 C +ATOM 456 C HIS H 35 19.477 27.605 54.218 1.00 0.00 C +ATOM 457 O HIS H 35 18.730 28.142 53.404 1.00 0.00 O +ATOM 458 CB HIS H 35 18.446 25.871 55.556 1.00 0.00 C +ATOM 459 CG HIS H 35 17.872 25.362 56.858 1.00 0.00 C +ATOM 460 ND1 HIS H 35 16.710 25.690 57.401 1.00 0.00 N +ATOM 461 CD2 HIS H 35 18.482 24.445 57.671 1.00 0.00 C +ATOM 462 CE1 HIS H 35 16.596 25.006 58.510 1.00 0.00 C +ATOM 463 NE2 HIS H 35 17.662 24.263 58.663 1.00 0.00 N +ATOM 464 H HIS H 35 17.206 28.069 55.855 1.00 0.00 H +ATOM 465 HA HIS H 35 19.730 27.336 56.260 1.00 0.00 H +ATOM 466 HB2 HIS H 35 17.755 25.840 54.876 1.00 0.00 H +ATOM 467 HB3 HIS H 35 19.152 25.271 55.270 1.00 0.00 H +ATOM 468 HD1 HIS H 35 16.138 26.248 57.084 1.00 0.00 H +ATOM 469 HD2 HIS H 35 19.308 24.038 57.541 1.00 0.00 H +ATOM 470 HE1 HIS H 35 15.874 25.042 59.095 1.00 0.00 H +ATOM 471 HE2 HIS H 35 17.800 23.731 59.324 1.00 0.00 H +ATOM 472 N TRP H 36 20.723 27.282 53.880 1.00 0.00 N +ATOM 473 CA TRP H 36 21.199 27.502 52.534 1.00 0.00 C +ATOM 474 C TRP H 36 21.556 26.112 52.027 1.00 0.00 C +ATOM 475 O TRP H 36 22.124 25.272 52.724 1.00 0.00 O +ATOM 476 CB TRP H 36 22.396 28.452 52.565 1.00 0.00 C +ATOM 477 CG TRP H 36 22.033 29.884 52.977 1.00 0.00 C +ATOM 478 CD1 TRP H 36 22.023 30.266 54.297 1.00 0.00 C +ATOM 479 CD2 TRP H 36 21.714 30.928 52.134 1.00 0.00 C +ATOM 480 NE1 TRP H 36 21.707 31.541 54.299 1.00 0.00 N +ATOM 481 CE2 TRP H 36 21.518 31.979 53.046 1.00 0.00 C +ATOM 482 CE3 TRP H 36 21.566 31.153 50.759 1.00 0.00 C +ATOM 483 CZ2 TRP H 36 21.178 33.257 52.604 1.00 0.00 C +ATOM 484 CZ3 TRP H 36 21.226 32.434 50.314 1.00 0.00 C +ATOM 485 CH2 TRP H 36 21.037 33.473 51.229 1.00 0.00 C +ATOM 486 H TRP H 36 21.300 26.937 54.417 1.00 0.00 H +ATOM 487 HA TRP H 36 20.549 27.922 51.949 1.00 0.00 H +ATOM 488 HB2 TRP H 36 23.059 28.104 53.182 1.00 0.00 H +ATOM 489 HB3 TRP H 36 22.807 28.471 51.687 1.00 0.00 H +ATOM 490 HD1 TRP H 36 22.203 29.732 55.037 1.00 0.00 H +ATOM 491 HE1 TRP H 36 21.632 32.027 55.005 1.00 0.00 H +ATOM 492 HE3 TRP H 36 21.692 30.460 50.151 1.00 0.00 H +ATOM 493 HZ2 TRP H 36 21.048 33.950 53.210 1.00 0.00 H +ATOM 494 HZ3 TRP H 36 21.125 32.596 49.404 1.00 0.00 H +ATOM 495 HH2 TRP H 36 20.814 34.321 50.919 1.00 0.00 H +ATOM 496 N VAL H 37 21.101 25.843 50.801 1.00 0.00 N +ATOM 497 CA VAL H 37 21.234 24.548 50.143 1.00 0.00 C +ATOM 498 C VAL H 37 21.947 24.773 48.813 1.00 0.00 C +ATOM 499 O VAL H 37 21.847 25.831 48.190 1.00 0.00 O +ATOM 500 CB VAL H 37 19.804 23.931 49.945 1.00 0.00 C +ATOM 501 CG1 VAL H 37 19.824 22.617 49.176 1.00 0.00 C +ATOM 502 CG2 VAL H 37 19.234 23.583 51.319 1.00 0.00 C +ATOM 503 H VAL H 37 20.695 26.428 50.318 1.00 0.00 H +ATOM 504 HA VAL H 37 21.753 23.924 50.674 1.00 0.00 H +ATOM 505 HB VAL H 37 19.285 24.588 49.455 1.00 0.00 H +ATOM 506 HG11 VAL H 37 18.918 22.282 49.083 1.00 0.00 H +ATOM 507 HG12 VAL H 37 20.206 22.762 48.296 1.00 0.00 H +ATOM 508 HG13 VAL H 37 20.360 21.968 49.658 1.00 0.00 H +ATOM 509 HG21 VAL H 37 18.349 23.200 51.215 1.00 0.00 H +ATOM 510 HG22 VAL H 37 19.814 22.941 51.757 1.00 0.00 H +ATOM 511 HG23 VAL H 37 19.176 24.387 51.859 1.00 0.00 H +ATOM 512 N LEU H 45 20.777 17.897 46.128 1.00 0.00 N +ATOM 513 CA LEU H 45 20.675 19.077 46.963 1.00 0.00 C +ATOM 514 C LEU H 45 21.647 18.824 48.106 1.00 0.00 C +ATOM 515 O LEU H 45 21.765 17.693 48.586 1.00 0.00 O +ATOM 516 CB LEU H 45 19.245 19.206 47.465 1.00 0.00 C +ATOM 517 CG LEU H 45 18.129 19.472 46.453 1.00 0.00 C +ATOM 518 CD1 LEU H 45 16.785 19.260 47.098 1.00 0.00 C +ATOM 519 CD2 LEU H 45 18.246 20.880 45.933 1.00 0.00 C +ATOM 520 H LEU H 45 20.465 17.185 46.495 1.00 0.00 H +ATOM 521 HA LEU H 45 20.888 19.901 46.498 1.00 0.00 H +ATOM 522 HB2 LEU H 45 19.025 18.388 47.937 1.00 0.00 H +ATOM 523 HB3 LEU H 45 19.227 19.923 48.118 1.00 0.00 H +ATOM 524 HG LEU H 45 18.214 18.853 45.711 1.00 0.00 H +ATOM 525 HD11 LEU H 45 16.084 19.431 46.450 1.00 0.00 H +ATOM 526 HD12 LEU H 45 16.718 18.345 47.413 1.00 0.00 H +ATOM 527 HD13 LEU H 45 16.686 19.868 47.848 1.00 0.00 H +ATOM 528 HD21 LEU H 45 17.538 21.048 45.291 1.00 0.00 H +ATOM 529 HD22 LEU H 45 18.168 21.505 46.671 1.00 0.00 H +ATOM 530 HD23 LEU H 45 19.107 20.995 45.501 1.00 0.00 H +ATOM 531 N GLU H 46 22.377 19.848 48.546 1.00 0.00 N +ATOM 532 CA GLU H 46 23.352 19.675 49.607 1.00 0.00 C +ATOM 533 C GLU H 46 23.203 20.777 50.653 1.00 0.00 C +ATOM 534 O GLU H 46 23.255 21.959 50.325 1.00 0.00 O +ATOM 535 CB GLU H 46 24.744 19.668 48.949 1.00 0.00 C +ATOM 536 CG GLU H 46 25.945 19.648 49.896 1.00 0.00 C +ATOM 537 CD GLU H 46 27.304 19.339 49.267 1.00 0.00 C +ATOM 538 OE1 GLU H 46 27.674 19.930 48.247 1.00 0.00 O +ATOM 539 OE2 GLU H 46 28.002 18.496 49.832 1.00 0.00 O +ATOM 540 H GLU H 46 22.319 20.650 48.240 1.00 0.00 H +ATOM 541 HA GLU H 46 23.217 18.839 50.080 1.00 0.00 H +ATOM 542 HB2 GLU H 46 24.802 18.893 48.369 1.00 0.00 H +ATOM 543 HB3 GLU H 46 24.816 20.452 48.383 1.00 0.00 H +ATOM 544 HG2 GLU H 46 26.002 20.512 50.333 1.00 0.00 H +ATOM 545 HG3 GLU H 46 25.775 18.991 50.589 1.00 0.00 H +ATOM 546 N TRP H 47 22.979 20.406 51.924 1.00 0.00 N +ATOM 547 CA TRP H 47 22.838 21.363 53.020 1.00 0.00 C +ATOM 548 C TRP H 47 24.176 21.998 53.411 1.00 0.00 C +ATOM 549 O TRP H 47 25.178 21.347 53.692 1.00 0.00 O +ATOM 550 CB TRP H 47 22.195 20.637 54.214 1.00 0.00 C +ATOM 551 CG TRP H 47 22.013 21.496 55.459 1.00 0.00 C +ATOM 552 CD1 TRP H 47 20.975 22.379 55.577 1.00 0.00 C +ATOM 553 CD2 TRP H 47 22.841 21.503 56.550 1.00 0.00 C +ATOM 554 NE1 TRP H 47 21.152 22.954 56.738 1.00 0.00 N +ATOM 555 CE2 TRP H 47 22.238 22.471 57.352 1.00 0.00 C +ATOM 556 CE3 TRP H 47 23.997 20.852 56.977 1.00 0.00 C +ATOM 557 CZ2 TRP H 47 22.777 22.805 58.596 1.00 0.00 C +ATOM 558 CZ3 TRP H 47 24.543 21.184 58.219 1.00 0.00 C +ATOM 559 CH2 TRP H 47 23.935 22.151 59.024 1.00 0.00 C +ATOM 560 H TRP H 47 22.905 19.585 52.169 1.00 0.00 H +ATOM 561 HA TRP H 47 22.271 22.095 52.730 1.00 0.00 H +ATOM 562 HB2 TRP H 47 21.329 20.297 53.941 1.00 0.00 H +ATOM 563 HB3 TRP H 47 22.742 19.869 54.443 1.00 0.00 H +ATOM 564 HD1 TRP H 47 20.292 22.536 54.965 1.00 0.00 H +ATOM 565 HE1 TRP H 47 20.638 23.562 57.064 1.00 0.00 H +ATOM 566 HE3 TRP H 47 24.399 20.206 56.443 1.00 0.00 H +ATOM 567 HZ2 TRP H 47 22.373 23.451 59.130 1.00 0.00 H +ATOM 568 HZ3 TRP H 47 25.316 20.759 58.512 1.00 0.00 H +ATOM 569 HH2 TRP H 47 24.304 22.361 59.851 1.00 0.00 H +ATOM 570 N ILE H 48 24.168 23.326 53.419 1.00 0.00 N +ATOM 571 CA ILE H 48 25.341 24.139 53.699 1.00 0.00 C +ATOM 572 C ILE H 48 25.327 24.519 55.175 1.00 0.00 C +ATOM 573 O ILE H 48 26.301 24.301 55.896 1.00 0.00 O +ATOM 574 CB ILE H 48 25.296 25.397 52.773 1.00 0.00 C +ATOM 575 CG1 ILE H 48 25.368 24.948 51.331 1.00 0.00 C +ATOM 576 CG2 ILE H 48 26.433 26.355 53.075 1.00 0.00 C +ATOM 577 CD1 ILE H 48 25.218 26.109 50.339 1.00 0.00 C +ATOM 578 H ILE H 48 23.462 23.789 53.257 1.00 0.00 H +ATOM 579 HA ILE H 48 26.163 23.657 53.520 1.00 0.00 H +ATOM 580 HB ILE H 48 24.465 25.870 52.936 1.00 0.00 H +ATOM 581 HG12 ILE H 48 26.216 24.504 51.177 1.00 0.00 H +ATOM 582 HG13 ILE H 48 24.671 24.294 51.165 1.00 0.00 H +ATOM 583 HG21 ILE H 48 26.375 27.122 52.484 1.00 0.00 H +ATOM 584 HG22 ILE H 48 26.371 26.651 53.996 1.00 0.00 H +ATOM 585 HG23 ILE H 48 27.281 25.905 52.938 1.00 0.00 H +ATOM 586 HD11 ILE H 48 25.271 25.769 49.432 1.00 0.00 H +ATOM 587 HD12 ILE H 48 24.359 26.540 50.472 1.00 0.00 H +ATOM 588 HD13 ILE H 48 25.929 26.753 50.484 1.00 0.00 H +ATOM 589 N GLY H 49 24.212 25.092 55.630 1.00 0.00 N +ATOM 590 CA GLY H 49 24.096 25.500 57.013 1.00 0.00 C +ATOM 591 C GLY H 49 22.934 26.442 57.243 1.00 0.00 C +ATOM 592 O GLY H 49 22.271 26.892 56.302 1.00 0.00 O +ATOM 593 H GLY H 49 23.517 25.250 55.149 1.00 0.00 H +ATOM 594 HA2 GLY H 49 23.987 24.714 57.571 1.00 0.00 H +ATOM 595 HA3 GLY H 49 24.919 25.932 57.290 1.00 0.00 H +ATOM 596 N TYR H 50 22.698 26.739 58.527 1.00 0.00 N +ATOM 597 CA TYR H 50 21.659 27.686 58.882 1.00 0.00 C +ATOM 598 C TYR H 50 22.072 28.724 59.915 1.00 0.00 C +ATOM 599 O TYR H 50 23.048 28.560 60.647 1.00 0.00 O +ATOM 600 CB TYR H 50 20.400 26.927 59.379 1.00 0.00 C +ATOM 601 CG TYR H 50 20.349 26.291 60.765 1.00 0.00 C +ATOM 602 CD1 TYR H 50 20.151 27.100 61.894 1.00 0.00 C +ATOM 603 CD2 TYR H 50 20.463 24.902 60.919 1.00 0.00 C +ATOM 604 CE1 TYR H 50 20.069 26.543 63.169 1.00 0.00 C +ATOM 605 CE2 TYR H 50 20.377 24.333 62.200 1.00 0.00 C +ATOM 606 CZ TYR H 50 20.182 25.161 63.316 1.00 0.00 C +ATOM 607 OH TYR H 50 20.115 24.621 64.587 1.00 0.00 O +ATOM 608 H TYR H 50 23.127 26.403 59.193 1.00 0.00 H +ATOM 609 HA TYR H 50 21.469 28.181 58.070 1.00 0.00 H +ATOM 610 HB2 TYR H 50 19.657 27.548 59.326 1.00 0.00 H +ATOM 611 HB3 TYR H 50 20.225 26.220 58.738 1.00 0.00 H +ATOM 612 HD1 TYR H 50 20.073 28.021 61.790 1.00 0.00 H +ATOM 613 HD2 TYR H 50 20.595 24.359 60.175 1.00 0.00 H +ATOM 614 HE1 TYR H 50 19.940 27.086 63.913 1.00 0.00 H +ATOM 615 HE2 TYR H 50 20.449 23.412 62.308 1.00 0.00 H +ATOM 616 HH TYR H 50 20.647 23.973 64.645 1.00 0.00 H +ATOM 617 N LEU H 91 19.991 27.880 47.040 1.00 0.00 N +ATOM 618 CA LEU H 91 18.657 28.094 47.579 1.00 0.00 C +ATOM 619 C LEU H 91 18.595 28.402 49.071 1.00 0.00 C +ATOM 620 O LEU H 91 19.198 27.672 49.849 1.00 0.00 O +ATOM 621 CB LEU H 91 17.826 26.853 47.323 1.00 0.00 C +ATOM 622 CG LEU H 91 17.573 26.418 45.888 1.00 0.00 C +ATOM 623 CD1 LEU H 91 17.137 24.967 45.851 1.00 0.00 C +ATOM 624 CD2 LEU H 91 16.548 27.349 45.281 1.00 0.00 C +ATOM 625 H LEU H 91 20.345 27.134 47.280 1.00 0.00 H +ATOM 626 HA LEU H 91 18.319 28.882 47.126 1.00 0.00 H +ATOM 627 HB2 LEU H 91 18.255 26.114 47.782 1.00 0.00 H +ATOM 628 HB3 LEU H 91 16.963 26.986 47.745 1.00 0.00 H +ATOM 629 HG LEU H 91 18.386 26.475 45.362 1.00 0.00 H +ATOM 630 HD11 LEU H 91 16.978 24.700 44.932 1.00 0.00 H +ATOM 631 HD12 LEU H 91 17.833 24.410 46.234 1.00 0.00 H +ATOM 632 HD13 LEU H 91 16.320 24.861 46.364 1.00 0.00 H +ATOM 633 HD21 LEU H 91 16.374 27.086 44.364 1.00 0.00 H +ATOM 634 HD22 LEU H 91 15.725 27.302 45.792 1.00 0.00 H +ATOM 635 HD23 LEU H 91 16.886 28.258 45.297 1.00 0.00 H +ATOM 636 N CYS H 92 17.929 29.469 49.540 1.00 0.00 N +ATOM 637 CA CYS H 92 17.697 29.617 50.978 1.00 0.00 C +ATOM 638 C CYS H 92 16.315 29.069 51.305 1.00 0.00 C +ATOM 639 O CYS H 92 15.431 29.095 50.460 1.00 0.00 O +ATOM 640 CB CYS H 92 17.772 31.075 51.425 1.00 0.00 C +ATOM 641 SG CYS H 92 16.626 32.231 50.645 1.00 0.00 S +ATOM 642 H CYS H 92 17.612 30.102 49.052 1.00 0.00 H +ATOM 643 HA CYS H 92 18.390 29.128 51.448 1.00 0.00 H +ATOM 644 HB2 CYS H 92 17.624 31.105 52.383 1.00 0.00 H +ATOM 645 HB3 CYS H 92 18.675 31.393 51.267 1.00 0.00 H +ATOM 646 N LYS H 93 16.093 28.527 52.507 1.00 0.00 N +ATOM 647 CA LYS H 93 14.811 27.967 52.926 1.00 0.00 C +ATOM 648 C LYS H 93 14.449 28.464 54.321 1.00 0.00 C +ATOM 649 O LYS H 93 15.332 28.749 55.118 1.00 0.00 O +ATOM 650 CB LYS H 93 14.896 26.442 52.952 1.00 0.00 C +ATOM 651 CG LYS H 93 13.622 25.801 53.451 1.00 0.00 C +ATOM 652 CD LYS H 93 13.793 24.370 53.841 1.00 0.00 C +ATOM 653 CE LYS H 93 12.645 24.090 54.774 1.00 0.00 C +ATOM 654 NZ LYS H 93 12.167 22.728 54.670 1.00 0.00 N +ATOM 655 H LYS H 93 16.701 28.475 53.113 1.00 0.00 H +ATOM 656 HA LYS H 93 14.130 28.249 52.295 1.00 0.00 H +ATOM 657 HB2 LYS H 93 15.090 26.116 52.059 1.00 0.00 H +ATOM 658 HB3 LYS H 93 15.635 26.172 53.520 1.00 0.00 H +ATOM 659 HG2 LYS H 93 13.294 26.301 54.215 1.00 0.00 H +ATOM 660 HG3 LYS H 93 12.944 25.862 52.760 1.00 0.00 H +ATOM 661 HD2 LYS H 93 13.767 23.788 53.066 1.00 0.00 H +ATOM 662 HD3 LYS H 93 14.646 24.223 54.278 1.00 0.00 H +ATOM 663 HE2 LYS H 93 12.924 24.263 55.687 1.00 0.00 H +ATOM 664 HE3 LYS H 93 11.917 24.701 54.579 1.00 0.00 H +ATOM 665 HZ1 LYS H 93 11.279 22.719 54.730 1.00 0.00 H +ATOM 666 HZ2 LYS H 93 12.414 22.385 53.887 1.00 0.00 H +ATOM 667 HZ3 LYS H 93 12.513 22.240 55.329 1.00 0.00 H +ATOM 668 N ARG H 94 13.159 28.578 54.639 1.00 0.00 N +ATOM 669 CA ARG H 94 12.698 28.923 55.971 1.00 0.00 C +ATOM 670 C ARG H 94 12.423 27.621 56.723 1.00 0.00 C +ATOM 671 O ARG H 94 11.638 26.805 56.237 1.00 0.00 O +ATOM 672 CB ARG H 94 11.426 29.744 55.852 1.00 0.00 C +ATOM 673 CG ARG H 94 11.003 30.377 57.166 1.00 0.00 C +ATOM 674 CD ARG H 94 9.613 30.990 57.086 1.00 0.00 C +ATOM 675 NE ARG H 94 8.541 30.008 57.106 1.00 0.00 N +ATOM 676 CZ ARG H 94 7.254 30.364 57.268 1.00 0.00 C +ATOM 677 NH1 ARG H 94 6.875 31.639 57.427 1.00 0.00 N +ATOM 678 NH2 ARG H 94 6.321 29.415 57.280 1.00 0.00 N +ATOM 679 H ARG H 94 12.522 28.454 54.074 1.00 0.00 H +ATOM 680 HA ARG H 94 13.362 29.444 56.449 1.00 0.00 H +ATOM 681 HB2 ARG H 94 11.558 30.441 55.191 1.00 0.00 H +ATOM 682 HB3 ARG H 94 10.710 29.176 55.527 1.00 0.00 H +ATOM 683 HG2 ARG H 94 11.019 29.706 57.867 1.00 0.00 H +ATOM 684 HG3 ARG H 94 11.643 31.062 57.414 1.00 0.00 H +ATOM 685 HD2 ARG H 94 9.495 31.602 57.829 1.00 0.00 H +ATOM 686 HD3 ARG H 94 9.546 31.515 56.273 1.00 0.00 H +ATOM 687 HE ARG H 94 8.735 29.176 57.012 1.00 0.00 H +ATOM 688 HH11 ARG H 94 7.464 32.266 57.428 1.00 0.00 H +ATOM 689 HH12 ARG H 94 6.043 31.831 57.528 1.00 0.00 H +ATOM 690 HH21 ARG H 94 6.545 28.590 57.185 1.00 0.00 H +ATOM 691 HH22 ARG H 94 5.494 29.627 57.383 1.00 0.00 H +ATOM 692 N GLY H 95 13.042 27.419 57.898 1.00 0.00 N +ATOM 693 CA GLY H 95 12.881 26.230 58.738 1.00 0.00 C +ATOM 694 C GLY H 95 11.430 25.839 59.013 1.00 0.00 C +ATOM 695 O GLY H 95 10.626 26.634 59.507 1.00 0.00 O +ATOM 696 H GLY H 95 13.585 27.994 58.235 1.00 0.00 H +ATOM 697 HA2 GLY H 95 13.330 25.483 58.311 1.00 0.00 H +ATOM 698 HA3 GLY H 95 13.329 26.383 59.585 1.00 0.00 H +ATOM 699 N TYR H 96 11.130 24.585 58.648 1.00 0.00 N +ATOM 700 CA TYR H 96 9.786 24.026 58.717 1.00 0.00 C +ATOM 701 C TYR H 96 9.453 23.022 59.817 1.00 0.00 C +ATOM 702 O TYR H 96 9.719 21.818 59.718 1.00 0.00 O +ATOM 703 CB TYR H 96 9.460 23.364 57.389 1.00 0.00 C +ATOM 704 H TYR H 96 11.717 24.032 58.349 1.00 0.00 H +ATOM 705 HA TYR H 96 9.250 24.804 58.937 1.00 0.00 H +ATOM 706 N TYR H 97 8.808 23.564 60.860 1.00 0.00 N +ATOM 707 CA TYR H 97 8.362 22.801 62.023 1.00 0.00 C +ATOM 708 C TYR H 97 6.832 22.722 62.157 1.00 0.00 C +ATOM 709 O TYR H 97 6.225 23.435 62.961 1.00 0.00 O +ATOM 710 CB TYR H 97 8.977 23.439 63.273 1.00 0.00 C +ATOM 711 H TYR H 97 8.617 24.401 60.907 1.00 0.00 H +ATOM 712 HA TYR H 97 8.660 21.884 61.913 1.00 0.00 H +ATOM 713 N ASP H 101 5.567 25.301 53.060 1.00 0.00 N +ATOM 714 CA ASP H 101 6.994 25.329 53.348 1.00 0.00 C +ATOM 715 C ASP H 101 7.645 26.228 52.300 1.00 0.00 C +ATOM 716 O ASP H 101 7.574 25.960 51.095 1.00 0.00 O +ATOM 717 CB ASP H 101 7.553 23.900 53.273 1.00 0.00 C +ATOM 718 CG ASP H 101 8.980 23.693 53.774 1.00 0.00 C +ATOM 719 OD1 ASP H 101 9.567 24.615 54.348 1.00 0.00 O +ATOM 720 OD2 ASP H 101 9.497 22.587 53.596 1.00 0.00 O +ATOM 721 H ASP H 101 5.370 24.907 52.321 1.00 0.00 H +ATOM 722 HA ASP H 101 7.175 25.672 54.237 1.00 0.00 H +ATOM 723 HB2 ASP H 101 6.966 23.319 53.782 1.00 0.00 H +ATOM 724 HB3 ASP H 101 7.511 23.607 52.349 1.00 0.00 H +ATOM 725 N TYR H 102 8.298 27.298 52.761 1.00 0.00 N +ATOM 726 CA TYR H 102 8.826 28.282 51.840 1.00 0.00 C +ATOM 727 C TYR H 102 10.324 28.266 51.590 1.00 0.00 C +ATOM 728 O TYR H 102 11.157 28.230 52.493 1.00 0.00 O +ATOM 729 CB TYR H 102 8.424 29.666 52.318 1.00 0.00 C +ATOM 730 CG TYR H 102 6.926 29.861 52.499 1.00 0.00 C +ATOM 731 CD1 TYR H 102 6.319 29.448 53.691 1.00 0.00 C +ATOM 732 CD2 TYR H 102 6.165 30.484 51.504 1.00 0.00 C +ATOM 733 CE1 TYR H 102 4.955 29.660 53.896 1.00 0.00 C +ATOM 734 CE2 TYR H 102 4.798 30.699 51.708 1.00 0.00 C +ATOM 735 CZ TYR H 102 4.202 30.289 52.904 1.00 0.00 C +ATOM 736 OH TYR H 102 2.859 30.524 53.130 1.00 0.00 O +ATOM 737 H TYR H 102 8.440 27.464 53.593 1.00 0.00 H +ATOM 738 HA TYR H 102 8.438 28.041 50.984 1.00 0.00 H +ATOM 739 HB2 TYR H 102 8.866 29.845 53.163 1.00 0.00 H +ATOM 740 HB3 TYR H 102 8.750 30.322 51.682 1.00 0.00 H +ATOM 741 HD1 TYR H 102 6.827 29.031 54.349 1.00 0.00 H +ATOM 742 HD2 TYR H 102 6.567 30.754 50.710 1.00 0.00 H +ATOM 743 HE1 TYR H 102 4.551 29.384 54.687 1.00 0.00 H +ATOM 744 HE2 TYR H 102 4.287 31.113 51.050 1.00 0.00 H +ATOM 745 HH TYR H 102 2.628 30.160 53.851 1.00 0.00 H +ATOM 746 N TRP H 103 10.633 28.268 50.293 1.00 0.00 N +ATOM 747 CA TRP H 103 11.999 28.333 49.795 1.00 0.00 C +ATOM 748 C TRP H 103 12.159 29.571 48.924 1.00 0.00 C +ATOM 749 O TRP H 103 11.199 30.129 48.393 1.00 0.00 O +ATOM 750 CB TRP H 103 12.352 27.142 48.920 1.00 0.00 C +ATOM 751 CG TRP H 103 12.343 25.757 49.548 1.00 0.00 C +ATOM 752 CD1 TRP H 103 11.188 25.149 49.969 1.00 0.00 C +ATOM 753 CD2 TRP H 103 13.443 24.956 49.696 1.00 0.00 C +ATOM 754 NE1 TRP H 103 11.549 23.955 50.366 1.00 0.00 N +ATOM 755 CE2 TRP H 103 12.875 23.788 50.224 1.00 0.00 C +ATOM 756 CE3 TRP H 103 14.816 25.033 49.452 1.00 0.00 C +ATOM 757 CZ2 TRP H 103 13.676 22.680 50.521 1.00 0.00 C +ATOM 758 CZ3 TRP H 103 15.608 23.920 49.746 1.00 0.00 C +ATOM 759 CH2 TRP H 103 15.049 22.757 50.280 1.00 0.00 C +ATOM 760 H TRP H 103 10.041 28.231 49.670 1.00 0.00 H +ATOM 761 HA TRP H 103 12.579 28.348 50.572 1.00 0.00 H +ATOM 762 HB2 TRP H 103 11.735 27.131 48.172 1.00 0.00 H +ATOM 763 HB3 TRP H 103 13.237 27.295 48.555 1.00 0.00 H +ATOM 764 HD1 TRP H 103 10.330 25.509 49.972 1.00 0.00 H +ATOM 765 HE1 TRP H 103 11.011 23.359 50.675 1.00 0.00 H +ATOM 766 HE3 TRP H 103 15.194 25.807 49.102 1.00 0.00 H +ATOM 767 HZ2 TRP H 103 13.300 21.905 50.873 1.00 0.00 H +ATOM 768 HZ3 TRP H 103 16.523 23.954 49.583 1.00 0.00 H +ATOM 769 HH2 TRP H 103 15.594 22.030 50.476 1.00 0.00 H +TER 770 TRP H 103 +END diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.ply b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.ply new file mode 100644 index 0000000000000000000000000000000000000000..cdc9f058600f91cc0e755bdcaf02bd9df4c1460b --- /dev/null +++ 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138 102 +3 8 102 105 +3 66 7 84 +3 117 89 7 +3 113 66 84 +3 15 80 113 +3 107 80 43 +3 83 1 141 +3 141 140 58 +3 37 86 38 +3 37 129 112 +3 128 55 106 +3 60 12 106 +3 46 12 45 +3 117 100 89 +3 100 102 29 +3 102 8 57 +3 84 7 89 +3 113 84 18 +3 80 15 0 +3 73 43 80 +3 43 31 107 +3 140 141 139 +3 140 90 58 +3 37 38 77 +3 129 37 44 +3 112 129 131 +3 55 93 106 +3 12 60 45 +3 106 93 60 +3 89 100 51 +3 29 102 101 +3 100 29 51 +3 8 69 57 +3 102 57 101 +3 27 84 89 +3 0 73 80 +3 73 88 43 +3 31 43 88 +3 139 141 32 +3 118 140 139 +3 49 90 140 +3 90 5 58 +3 64 77 38 +3 44 37 77 +3 27 129 44 +3 131 129 62 +3 131 95 112 +3 45 60 136 +3 60 93 136 +3 129 89 51 +3 29 101 132 +3 51 29 132 +3 69 8 22 +3 69 11 57 +3 101 57 96 +3 129 27 89 +3 88 73 30 +3 65 31 88 +3 72 139 32 +3 118 49 140 +3 139 72 118 +3 49 10 90 +3 121 5 90 +3 64 109 77 +3 67 64 38 +3 77 94 44 +3 27 44 94 +3 129 132 62 +3 62 13 131 +3 36 95 131 +3 45 136 35 +3 93 127 136 +3 51 132 129 +3 96 132 101 +3 22 35 69 +3 136 11 69 +3 96 57 11 +3 119 88 30 +3 65 88 20 +3 72 32 42 +3 118 72 9 +3 10 4 90 +3 48 5 121 +3 4 121 90 +3 130 109 64 +3 94 77 109 +3 48 64 67 +3 94 81 27 +3 132 13 62 +3 13 61 131 +3 127 95 36 +3 136 36 131 +3 35 136 69 +3 22 45 35 +3 136 127 36 +3 104 132 96 +3 11 136 104 +3 11 104 96 +3 119 20 88 +3 20 2 65 +3 42 9 72 +3 4 10 122 +3 64 48 121 +3 4 122 121 +3 130 124 109 +3 130 64 121 +3 109 54 94 +3 81 94 54 +3 61 13 132 +3 104 131 61 +3 104 136 131 +3 132 104 61 +3 20 119 26 +3 3 2 20 +3 21 122 10 +3 122 108 121 +3 124 130 135 +3 124 54 109 +3 130 121 108 +3 33 81 54 +3 26 3 20 +3 122 21 74 +3 19 108 122 +3 130 108 135 +3 124 135 103 +3 124 33 54 +3 81 33 85 +3 74 135 122 +3 108 19 135 +3 135 19 122 +3 103 135 68 +3 124 103 33 +3 85 33 103 +3 74 98 135 +3 68 135 98 +3 68 47 103 +3 103 47 85 diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A_pure.pdb b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A_pure.pdb new file mode 100644 index 0000000000000000000000000000000000000000..65b24e3efc7d2215035040c84d7495cf30a9bb1b --- /dev/null +++ b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A_pure.pdb @@ -0,0 +1,686 @@ +ATOM 1 N TYR L 32 14.312 10.130 62.578 1.00 0.00 N +ATOM 2 CA TYR L 32 14.247 11.523 62.165 1.00 0.00 C +ATOM 3 C TYR L 32 14.707 11.699 60.715 1.00 0.00 C +ATOM 4 O TYR L 32 15.768 12.240 60.379 1.00 0.00 O +ATOM 5 CB TYR L 32 15.104 12.396 63.109 1.00 0.00 C +ATOM 6 CG TYR L 32 14.485 12.598 64.489 1.00 0.00 C +ATOM 7 CD1 TYR L 32 14.719 11.657 65.495 1.00 0.00 C +ATOM 8 CD2 TYR L 32 13.642 13.690 64.742 1.00 0.00 C +ATOM 9 CE1 TYR L 32 14.126 11.804 66.750 1.00 0.00 C +ATOM 10 CE2 TYR L 32 13.045 13.845 66.000 1.00 0.00 C +ATOM 11 CZ TYR L 32 13.284 12.890 66.995 1.00 0.00 C +ATOM 12 OH TYR L 32 12.685 13.001 68.238 1.00 0.00 O +ATOM 13 N ILE L 33 13.829 11.200 59.842 1.00 0.00 N +ATOM 14 CA ILE L 33 14.019 11.296 58.410 1.00 0.00 C +ATOM 15 C ILE L 33 12.763 11.801 57.694 1.00 0.00 C +ATOM 16 O ILE L 33 11.622 11.552 58.083 1.00 0.00 O +ATOM 17 CB ILE L 33 14.457 9.910 57.890 1.00 0.00 C +ATOM 18 CG1 ILE L 33 15.042 10.089 56.487 1.00 0.00 C +ATOM 19 CG2 ILE L 33 13.289 8.925 57.914 1.00 0.00 C +ATOM 20 CD1 ILE L 33 15.466 8.787 55.795 1.00 0.00 C +ATOM 21 N GLY L 34 13.032 12.558 56.631 1.00 0.00 N +ATOM 22 CA GLY L 34 12.020 13.164 55.791 1.00 0.00 C +ATOM 23 C GLY L 34 12.242 12.853 54.311 1.00 0.00 C +ATOM 24 O GLY L 34 13.341 12.504 53.875 1.00 0.00 O +ATOM 25 N TRP L 35 11.166 12.983 53.529 1.00 0.00 N +ATOM 26 CA TRP L 35 11.168 12.698 52.105 1.00 0.00 C +ATOM 27 C TRP L 35 10.498 13.842 51.367 1.00 0.00 C +ATOM 28 O TRP L 35 9.392 14.283 51.676 1.00 0.00 O +ATOM 29 CB TRP L 35 10.425 11.398 51.824 1.00 0.00 C +ATOM 30 CG TRP L 35 11.118 10.156 52.394 1.00 0.00 C +ATOM 31 CD1 TRP L 35 10.799 9.698 53.649 1.00 0.00 C +ATOM 32 CD2 TRP L 35 12.083 9.385 51.779 1.00 0.00 C +ATOM 33 NE1 TRP L 35 11.550 8.648 53.836 1.00 0.00 N +ATOM 34 CE2 TRP L 35 12.325 8.415 52.765 1.00 0.00 C +ATOM 35 CE3 TRP L 35 12.782 9.336 50.562 1.00 0.00 C +ATOM 36 CZ2 TRP L 35 13.258 7.392 52.554 1.00 0.00 C +ATOM 37 CZ3 TRP L 35 13.713 8.310 50.349 1.00 0.00 C +ATOM 38 CH2 TRP L 35 13.952 7.347 51.338 1.00 0.00 C +ATOM 39 N TYR L 36 11.256 14.344 50.394 1.00 0.00 N +ATOM 40 CA TYR L 36 10.893 15.469 49.549 1.00 0.00 C +ATOM 41 C TYR L 36 10.715 15.118 48.075 1.00 0.00 C +ATOM 42 O TYR L 36 11.365 14.235 47.514 1.00 0.00 O +ATOM 43 CB TYR L 36 11.957 16.560 49.629 1.00 0.00 C +ATOM 44 CG TYR L 36 11.952 17.427 50.882 1.00 0.00 C +ATOM 45 CD1 TYR L 36 12.630 17.038 52.046 1.00 0.00 C +ATOM 46 CD2 TYR L 36 11.280 18.650 50.839 1.00 0.00 C +ATOM 47 CE1 TYR L 36 12.636 17.880 53.159 1.00 0.00 C +ATOM 48 CE2 TYR L 36 11.289 19.492 51.950 1.00 0.00 C +ATOM 49 CZ TYR L 36 11.965 19.101 53.103 1.00 0.00 C +ATOM 50 OH TYR L 36 11.960 19.942 54.195 1.00 0.00 O +ATOM 51 N PRO L 44 10.686 22.095 46.250 1.00 0.00 N +ATOM 52 CA PRO L 44 10.947 20.916 47.065 1.00 0.00 C +ATOM 53 C PRO L 44 9.788 20.935 48.041 1.00 0.00 C +ATOM 54 O PRO L 44 9.539 21.889 48.776 1.00 0.00 O +ATOM 55 CB PRO L 44 12.288 21.157 47.685 1.00 0.00 C +ATOM 56 CG PRO L 44 12.916 22.198 46.785 1.00 0.00 C +ATOM 57 CD PRO L 44 11.723 23.104 46.442 1.00 0.00 C +ATOM 58 N LEU L 46 7.702 18.790 50.909 1.00 0.00 N +ATOM 59 CA LEU L 46 7.749 17.710 51.882 1.00 0.00 C +ATOM 60 C LEU L 46 6.476 16.886 51.821 1.00 0.00 C +ATOM 61 O LEU L 46 5.339 17.358 51.732 1.00 0.00 O +ATOM 62 CB LEU L 46 7.959 18.293 53.279 1.00 0.00 C +ATOM 63 CG LEU L 46 7.969 17.402 54.512 1.00 0.00 C +ATOM 64 CD1 LEU L 46 9.093 16.392 54.492 1.00 0.00 C +ATOM 65 CD2 LEU L 46 8.131 18.318 55.711 1.00 0.00 C +ATOM 66 N LEU L 47 6.779 15.600 51.792 1.00 0.00 N +ATOM 67 CA LEU L 47 5.780 14.565 51.677 1.00 0.00 C +ATOM 68 C LEU L 47 5.617 13.771 52.950 1.00 0.00 C +ATOM 69 O LEU L 47 4.505 13.476 53.374 1.00 0.00 O +ATOM 70 CB LEU L 47 6.155 13.587 50.582 1.00 0.00 C +ATOM 71 CG LEU L 47 6.416 14.136 49.200 1.00 0.00 C +ATOM 72 CD1 LEU L 47 6.963 13.008 48.363 1.00 0.00 C +ATOM 73 CD2 LEU L 47 5.161 14.769 48.630 1.00 0.00 C +ATOM 74 N ILE L 48 6.757 13.332 53.490 1.00 0.00 N +ATOM 75 CA ILE L 48 6.793 12.493 54.671 1.00 0.00 C +ATOM 76 C ILE L 48 7.843 12.962 55.673 1.00 0.00 C +ATOM 77 O ILE L 48 8.981 13.222 55.302 1.00 0.00 O +ATOM 78 CB ILE L 48 7.078 11.036 54.223 1.00 0.00 C +ATOM 79 CG1 ILE L 48 5.915 10.505 53.411 1.00 0.00 C +ATOM 80 CG2 ILE L 48 7.264 10.141 55.432 1.00 0.00 C +ATOM 81 CD1 ILE L 48 6.203 9.155 52.770 1.00 0.00 C +ATOM 82 N HIS L 49 7.464 13.119 56.946 1.00 0.00 N +ATOM 83 CA HIS L 49 8.423 13.387 58.004 1.00 0.00 C +ATOM 84 C HIS L 49 8.279 12.359 59.129 1.00 0.00 C +ATOM 85 O HIS L 49 7.236 11.723 59.271 1.00 0.00 O +ATOM 86 CB HIS L 49 8.193 14.809 58.501 1.00 0.00 C +ATOM 87 CG HIS L 49 7.023 14.921 59.448 1.00 0.00 C +ATOM 88 ND1 HIS L 49 5.714 14.895 59.226 1.00 0.00 N1+ +ATOM 89 CD2 HIS L 49 7.231 15.016 60.794 1.00 0.00 C +ATOM 90 CE1 HIS L 49 5.131 14.960 60.388 1.00 0.00 C +ATOM 91 NE2 HIS L 49 6.056 15.027 61.318 1.00 0.00 N +ATOM 92 N TYR L 50 9.318 12.255 59.965 1.00 0.00 N +ATOM 93 CA TYR L 50 9.470 11.280 61.052 1.00 0.00 C +ATOM 94 C TYR L 50 9.158 9.857 60.595 1.00 0.00 C +ATOM 95 O TYR L 50 8.327 9.128 61.151 1.00 0.00 O +ATOM 96 CB TYR L 50 8.574 11.605 62.280 1.00 0.00 C +ATOM 97 CG TYR L 50 9.031 10.813 63.509 1.00 0.00 C +ATOM 98 CD1 TYR L 50 10.293 11.085 64.047 1.00 0.00 C +ATOM 99 CD2 TYR L 50 8.231 9.808 64.075 1.00 0.00 C +ATOM 100 CE1 TYR L 50 10.765 10.363 65.141 1.00 0.00 C +ATOM 101 CE2 TYR L 50 8.700 9.075 65.170 1.00 0.00 C +ATOM 102 CZ TYR L 50 9.967 9.361 65.692 1.00 0.00 C +ATOM 103 OH TYR L 50 10.469 8.632 66.752 1.00 0.00 O +ATOM 104 N THR L 51 9.879 9.519 59.518 1.00 0.00 N +ATOM 105 CA THR L 51 9.793 8.249 58.813 1.00 0.00 C +ATOM 106 C THR L 51 8.465 7.963 58.120 1.00 0.00 C +ATOM 107 O THR L 51 8.465 7.793 56.906 1.00 0.00 O +ATOM 108 CB THR L 51 10.134 7.077 59.803 1.00 0.00 C +ATOM 109 OG1 THR L 51 11.500 7.254 60.148 1.00 0.00 O +ATOM 110 CG2 THR L 51 9.955 5.688 59.234 1.00 0.00 C +ATOM 111 N LEU L 55 2.597 14.114 55.274 1.00 0.00 N +ATOM 112 CA LEU L 55 2.210 15.493 55.451 1.00 0.00 C +ATOM 113 C LEU L 55 0.795 15.673 54.875 1.00 0.00 C +ATOM 114 O LEU L 55 0.325 14.772 54.172 1.00 0.00 O +ATOM 115 CB LEU L 55 3.266 16.374 54.771 1.00 0.00 C +ATOM 116 CG LEU L 55 3.923 17.218 55.873 1.00 0.00 C +ATOM 117 CD1 LEU L 55 5.082 16.445 56.435 1.00 0.00 C +ATOM 118 CD2 LEU L 55 4.355 18.567 55.350 1.00 0.00 C +ATOM 119 N CYS L 88 15.699 11.946 50.338 1.00 0.00 N +ATOM 120 CA CYS L 88 15.511 11.735 51.760 1.00 0.00 C +ATOM 121 C CYS L 88 16.321 12.825 52.441 1.00 0.00 C +ATOM 122 O CYS L 88 17.158 13.492 51.826 1.00 0.00 O +ATOM 123 CB CYS L 88 16.016 10.377 52.235 1.00 0.00 C +ATOM 124 SG CYS L 88 17.772 9.998 52.046 1.00 0.00 S +ATOM 125 N LEU L 89 16.043 13.029 53.722 1.00 0.00 N +ATOM 126 CA LEU L 89 16.713 14.048 54.505 1.00 0.00 C +ATOM 127 C LEU L 89 16.689 13.667 55.970 1.00 0.00 C +ATOM 128 O LEU L 89 15.617 13.594 56.568 1.00 0.00 O +ATOM 129 CB LEU L 89 16.027 15.402 54.368 1.00 0.00 C +ATOM 130 CG LEU L 89 16.540 16.515 55.278 1.00 0.00 C +ATOM 131 CD1 LEU L 89 17.841 17.089 54.757 1.00 0.00 C +ATOM 132 CD2 LEU L 89 15.485 17.585 55.361 1.00 0.00 C +ATOM 133 N GLN L 90 17.859 13.444 56.572 1.00 0.00 N +ATOM 134 CA GLN L 90 17.890 13.187 57.995 1.00 0.00 C +ATOM 135 C GLN L 90 18.035 14.545 58.657 1.00 0.00 C +ATOM 136 O GLN L 90 18.791 15.413 58.205 1.00 0.00 O +ATOM 137 CB GLN L 90 19.071 12.260 58.373 1.00 0.00 C +ATOM 138 CG GLN L 90 20.523 12.728 58.305 1.00 0.00 C +ATOM 139 CD GLN L 90 20.929 13.693 59.410 1.00 0.00 C +ATOM 140 OE1 GLN L 90 20.415 13.632 60.525 1.00 0.00 O +ATOM 141 NE2 GLN L 90 21.809 14.648 59.135 1.00 0.00 N +ATOM 142 N TYR L 91 17.281 14.744 59.729 1.00 0.00 N +ATOM 143 CA TYR L 91 17.406 15.966 60.497 1.00 0.00 C +ATOM 144 C TYR L 91 17.627 15.628 61.974 1.00 0.00 C +ATOM 145 O TYR L 91 17.242 16.365 62.886 1.00 0.00 O +ATOM 146 CB TYR L 91 16.140 16.827 60.272 1.00 0.00 C +ATOM 147 CG TYR L 91 14.803 16.132 60.501 1.00 0.00 C +ATOM 148 CD1 TYR L 91 14.283 15.288 59.521 1.00 0.00 C +ATOM 149 CD2 TYR L 91 14.108 16.327 61.695 1.00 0.00 C +ATOM 150 CE1 TYR L 91 13.074 14.635 59.732 1.00 0.00 C +ATOM 151 CE2 TYR L 91 12.896 15.674 61.900 1.00 0.00 C +ATOM 152 CZ TYR L 91 12.392 14.833 60.918 1.00 0.00 C +ATOM 153 OH TYR L 91 11.196 14.193 61.118 1.00 0.00 O +ATOM 154 N TYR L 92 18.299 14.486 62.203 1.00 0.00 N +ATOM 155 CA TYR L 92 18.618 14.014 63.544 1.00 0.00 C +ATOM 156 C TYR L 92 19.750 14.825 64.162 1.00 0.00 C +ATOM 157 O TYR L 92 19.683 15.191 65.337 1.00 0.00 O +ATOM 158 CB TYR L 92 19.005 12.522 63.499 1.00 0.00 C +ATOM 159 CG TYR L 92 19.439 12.001 64.864 1.00 0.00 C +ATOM 160 CD1 TYR L 92 18.573 12.079 65.968 1.00 0.00 C +ATOM 161 CD2 TYR L 92 20.743 11.521 65.027 1.00 0.00 C +ATOM 162 CE1 TYR L 92 19.016 11.694 67.236 1.00 0.00 C +ATOM 163 CE2 TYR L 92 21.191 11.133 66.290 1.00 0.00 C +ATOM 164 CZ TYR L 92 20.327 11.226 67.385 1.00 0.00 C +ATOM 165 OH TYR L 92 20.796 10.870 68.636 1.00 0.00 O +ATOM 166 N LEU L 94 21.976 17.934 62.619 1.00 0.00 N +ATOM 167 CA LEU L 94 22.087 18.878 61.513 1.00 0.00 C +ATOM 168 C LEU L 94 21.223 18.366 60.342 1.00 0.00 C +ATOM 169 O LEU L 94 20.175 17.761 60.601 1.00 0.00 O +ATOM 170 CB LEU L 94 23.585 19.034 61.127 1.00 0.00 C +ATOM 171 CG LEU L 94 24.616 19.486 62.180 1.00 0.00 C +ATOM 172 CD1 LEU L 94 25.949 19.724 61.495 1.00 0.00 C +ATOM 173 CD2 LEU L 94 24.187 20.789 62.852 1.00 0.00 C +ATOM 174 N ARG L 96 21.561 18.608 59.062 1.00 0.00 N +ATOM 175 CA ARG L 96 20.810 18.081 57.923 1.00 0.00 C +ATOM 176 C ARG L 96 21.689 17.485 56.841 1.00 0.00 C +ATOM 177 O ARG L 96 22.782 17.976 56.552 1.00 0.00 O +ATOM 178 CB ARG L 96 19.968 19.149 57.243 1.00 0.00 C +ATOM 179 CG ARG L 96 18.632 19.432 57.901 1.00 0.00 C +ATOM 180 CD ARG L 96 18.730 20.695 58.715 1.00 0.00 C +ATOM 181 NE ARG L 96 17.505 20.934 59.459 1.00 0.00 N +ATOM 182 CZ ARG L 96 17.385 20.602 60.747 1.00 0.00 C +ATOM 183 NH1 ARG L 96 18.368 20.023 61.434 1.00 0.00 N +ATOM 184 NH2 ARG L 96 16.264 20.900 61.377 1.00 0.00 N1+ +ATOM 185 N THR L 97 21.204 16.397 56.243 1.00 0.00 N +ATOM 186 CA THR L 97 21.912 15.750 55.152 1.00 0.00 C +ATOM 187 C THR L 97 20.894 15.192 54.162 1.00 0.00 C +ATOM 188 O THR L 97 19.972 14.466 54.540 1.00 0.00 O +ATOM 189 CB THR L 97 22.795 14.589 55.660 1.00 0.00 C +ATOM 190 OG1 THR L 97 23.647 15.131 56.655 1.00 0.00 O +ATOM 191 CG2 THR L 97 23.655 13.962 54.563 1.00 0.00 C +ATOM 192 N PHE L 98 21.016 15.566 52.886 1.00 0.00 N +ATOM 193 CA PHE L 98 20.170 14.989 51.854 1.00 0.00 C +ATOM 194 C PHE L 98 20.765 13.709 51.310 1.00 0.00 C +ATOM 195 O PHE L 98 21.960 13.441 51.438 1.00 0.00 O +ATOM 196 CB PHE L 98 19.997 15.910 50.665 1.00 0.00 C +ATOM 197 CG PHE L 98 19.142 17.125 50.938 1.00 0.00 C +ATOM 198 CD1 PHE L 98 17.749 17.014 50.902 1.00 0.00 C +ATOM 199 CD2 PHE L 98 19.757 18.342 51.226 1.00 0.00 C +ATOM 200 CE1 PHE L 98 16.970 18.145 51.159 1.00 0.00 C +ATOM 201 CE2 PHE L 98 18.971 19.461 51.482 1.00 0.00 C +ATOM 202 CZ PHE L 98 17.580 19.364 51.449 1.00 0.00 C +ATOM 203 N HIS H 32 11.992 31.978 62.824 1.00 0.00 N +ATOM 204 CA HIS H 32 12.510 30.799 62.118 1.00 0.00 C +ATOM 205 C HIS H 32 13.969 30.933 61.705 1.00 0.00 C +ATOM 206 O HIS H 32 14.508 32.038 61.597 1.00 0.00 O +ATOM 207 CB HIS H 32 11.803 30.499 60.796 1.00 0.00 C +ATOM 208 CG HIS H 32 10.289 30.528 60.746 1.00 0.00 C +ATOM 209 ND1 HIS H 32 9.441 29.527 60.562 1.00 0.00 N1+ +ATOM 210 CD2 HIS H 32 9.552 31.675 60.845 1.00 0.00 C +ATOM 211 CE1 HIS H 32 8.232 30.027 60.544 1.00 0.00 C +ATOM 212 NE2 HIS H 32 8.314 31.322 60.713 1.00 0.00 N +ATOM 213 N VAL H 33 14.608 29.786 61.428 1.00 0.00 N +ATOM 214 CA VAL H 33 15.965 29.783 60.888 1.00 0.00 C +ATOM 215 C VAL H 33 15.966 29.831 59.353 1.00 0.00 C +ATOM 216 O VAL H 33 14.944 29.581 58.710 1.00 0.00 O +ATOM 217 CB VAL H 33 16.737 28.525 61.360 1.00 0.00 C +ATOM 218 CG1 VAL H 33 16.853 28.571 62.865 1.00 0.00 C +ATOM 219 CG2 VAL H 33 16.039 27.250 60.938 1.00 0.00 C +ATOM 220 N ILE H 34 17.096 30.197 58.735 1.00 0.00 N +ATOM 221 CA ILE H 34 17.226 30.215 57.283 1.00 0.00 C +ATOM 222 C ILE H 34 18.340 29.257 56.901 1.00 0.00 C +ATOM 223 O ILE H 34 19.481 29.432 57.322 1.00 0.00 O +ATOM 224 CB ILE H 34 17.564 31.652 56.763 1.00 0.00 C +ATOM 225 CG1 ILE H 34 16.397 32.615 57.038 1.00 0.00 C +ATOM 226 CG2 ILE H 34 17.878 31.599 55.256 1.00 0.00 C +ATOM 227 CD1 ILE H 34 15.072 32.353 56.286 1.00 0.00 C +ATOM 228 N HIS H 35 18.009 28.230 56.116 1.00 0.00 N +ATOM 229 CA HIS H 35 18.999 27.276 55.625 1.00 0.00 C +ATOM 230 C HIS H 35 19.477 27.605 54.218 1.00 0.00 C +ATOM 231 O HIS H 35 18.730 28.142 53.404 1.00 0.00 O +ATOM 232 CB HIS H 35 18.446 25.871 55.556 1.00 0.00 C +ATOM 233 CG HIS H 35 17.872 25.362 56.858 1.00 0.00 C +ATOM 234 ND1 HIS H 35 16.710 25.690 57.401 1.00 0.00 N1+ +ATOM 235 CD2 HIS H 35 18.482 24.445 57.671 1.00 0.00 C +ATOM 236 CE1 HIS H 35 16.596 25.006 58.510 1.00 0.00 C +ATOM 237 NE2 HIS H 35 17.662 24.263 58.663 1.00 0.00 N +ATOM 238 N TRP H 36 20.723 27.282 53.880 1.00 0.00 N +ATOM 239 CA TRP H 36 21.199 27.502 52.534 1.00 0.00 C +ATOM 240 C TRP H 36 21.556 26.112 52.027 1.00 0.00 C +ATOM 241 O TRP H 36 22.124 25.272 52.724 1.00 0.00 O +ATOM 242 CB TRP H 36 22.396 28.452 52.565 1.00 0.00 C +ATOM 243 CG TRP H 36 22.033 29.884 52.977 1.00 0.00 C +ATOM 244 CD1 TRP H 36 22.023 30.266 54.297 1.00 0.00 C +ATOM 245 CD2 TRP H 36 21.714 30.928 52.134 1.00 0.00 C +ATOM 246 NE1 TRP H 36 21.707 31.541 54.299 1.00 0.00 N +ATOM 247 CE2 TRP H 36 21.518 31.979 53.046 1.00 0.00 C +ATOM 248 CE3 TRP H 36 21.566 31.153 50.759 1.00 0.00 C +ATOM 249 CZ2 TRP H 36 21.178 33.257 52.604 1.00 0.00 C +ATOM 250 CZ3 TRP H 36 21.226 32.434 50.314 1.00 0.00 C +ATOM 251 CH2 TRP H 36 21.037 33.473 51.229 1.00 0.00 C +ATOM 252 N VAL H 37 21.101 25.843 50.801 1.00 0.00 N +ATOM 253 CA VAL H 37 21.234 24.548 50.143 1.00 0.00 C +ATOM 254 C VAL H 37 21.947 24.773 48.813 1.00 0.00 C +ATOM 255 O VAL H 37 21.847 25.831 48.190 1.00 0.00 O +ATOM 256 CB VAL H 37 19.804 23.931 49.945 1.00 0.00 C +ATOM 257 CG1 VAL H 37 19.824 22.617 49.176 1.00 0.00 C +ATOM 258 CG2 VAL H 37 19.234 23.583 51.319 1.00 0.00 C +ATOM 259 N LEU H 45 20.777 17.897 46.128 1.00 0.00 N +ATOM 260 CA LEU H 45 20.675 19.077 46.963 1.00 0.00 C +ATOM 261 C LEU H 45 21.647 18.824 48.106 1.00 0.00 C +ATOM 262 O LEU H 45 21.765 17.693 48.586 1.00 0.00 O +ATOM 263 CB LEU H 45 19.245 19.206 47.465 1.00 0.00 C +ATOM 264 CG LEU H 45 18.129 19.472 46.453 1.00 0.00 C +ATOM 265 CD1 LEU H 45 16.785 19.260 47.098 1.00 0.00 C +ATOM 266 CD2 LEU H 45 18.246 20.880 45.933 1.00 0.00 C +ATOM 267 N GLU H 46 22.377 19.848 48.546 1.00 0.00 N +ATOM 268 CA GLU H 46 23.352 19.675 49.607 1.00 0.00 C +ATOM 269 C GLU H 46 23.203 20.777 50.653 1.00 0.00 C +ATOM 270 O GLU H 46 23.255 21.959 50.325 1.00 0.00 O +ATOM 271 CB GLU H 46 24.744 19.668 48.949 1.00 0.00 C +ATOM 272 CG GLU H 46 25.945 19.648 49.896 1.00 0.00 C +ATOM 273 CD GLU H 46 27.304 19.339 49.267 1.00 0.00 C +ATOM 274 OE1 GLU H 46 27.674 19.930 48.247 1.00 0.00 O +ATOM 275 OE2 GLU H 46 28.002 18.496 49.832 1.00 0.00 O +ATOM 276 N TRP H 47 22.979 20.406 51.924 1.00 0.00 N +ATOM 277 CA TRP H 47 22.838 21.363 53.020 1.00 0.00 C +ATOM 278 C TRP H 47 24.176 21.998 53.411 1.00 0.00 C +ATOM 279 O TRP H 47 25.178 21.347 53.692 1.00 0.00 O +ATOM 280 CB TRP H 47 22.195 20.637 54.214 1.00 0.00 C +ATOM 281 CG TRP H 47 22.013 21.496 55.459 1.00 0.00 C +ATOM 282 CD1 TRP H 47 20.975 22.379 55.577 1.00 0.00 C +ATOM 283 CD2 TRP H 47 22.841 21.503 56.550 1.00 0.00 C +ATOM 284 NE1 TRP H 47 21.152 22.954 56.738 1.00 0.00 N +ATOM 285 CE2 TRP H 47 22.238 22.471 57.352 1.00 0.00 C +ATOM 286 CE3 TRP H 47 23.997 20.852 56.977 1.00 0.00 C +ATOM 287 CZ2 TRP H 47 22.777 22.805 58.596 1.00 0.00 C +ATOM 288 CZ3 TRP H 47 24.543 21.184 58.219 1.00 0.00 C +ATOM 289 CH2 TRP H 47 23.935 22.151 59.024 1.00 0.00 C +ATOM 290 N ILE H 48 24.168 23.326 53.419 1.00 0.00 N +ATOM 291 CA ILE H 48 25.341 24.139 53.699 1.00 0.00 C +ATOM 292 C ILE H 48 25.327 24.519 55.175 1.00 0.00 C +ATOM 293 O ILE H 48 26.301 24.301 55.896 1.00 0.00 O +ATOM 294 CB ILE H 48 25.296 25.397 52.773 1.00 0.00 C +ATOM 295 CG1 ILE H 48 25.368 24.948 51.331 1.00 0.00 C +ATOM 296 CG2 ILE H 48 26.433 26.355 53.075 1.00 0.00 C +ATOM 297 CD1 ILE H 48 25.218 26.109 50.339 1.00 0.00 C +ATOM 298 N GLY H 49 24.212 25.092 55.630 1.00 0.00 N +ATOM 299 CA GLY H 49 24.096 25.500 57.013 1.00 0.00 C +ATOM 300 C GLY H 49 22.934 26.442 57.243 1.00 0.00 C +ATOM 301 O GLY H 49 22.271 26.892 56.302 1.00 0.00 O +ATOM 302 N TYR H 50 22.698 26.739 58.527 1.00 0.00 N +ATOM 303 CA TYR H 50 21.659 27.686 58.882 1.00 0.00 C +ATOM 304 C TYR H 50 22.072 28.724 59.915 1.00 0.00 C +ATOM 305 O TYR H 50 23.048 28.560 60.647 1.00 0.00 O +ATOM 306 CB TYR H 50 20.400 26.927 59.379 1.00 0.00 C +ATOM 307 CG TYR H 50 20.349 26.291 60.765 1.00 0.00 C +ATOM 308 CD1 TYR H 50 20.151 27.100 61.894 1.00 0.00 C +ATOM 309 CD2 TYR H 50 20.463 24.902 60.919 1.00 0.00 C +ATOM 310 CE1 TYR H 50 20.069 26.543 63.169 1.00 0.00 C +ATOM 311 CE2 TYR H 50 20.377 24.333 62.200 1.00 0.00 C +ATOM 312 CZ TYR H 50 20.182 25.161 63.316 1.00 0.00 C +ATOM 313 OH TYR H 50 20.115 24.621 64.587 1.00 0.00 O +ATOM 314 N LEU H 91 19.991 27.880 47.040 1.00 0.00 N +ATOM 315 CA LEU H 91 18.657 28.094 47.579 1.00 0.00 C +ATOM 316 C LEU H 91 18.595 28.402 49.071 1.00 0.00 C +ATOM 317 O LEU H 91 19.198 27.672 49.849 1.00 0.00 O +ATOM 318 CB LEU H 91 17.826 26.853 47.323 1.00 0.00 C +ATOM 319 CG LEU H 91 17.573 26.418 45.888 1.00 0.00 C +ATOM 320 CD1 LEU H 91 17.137 24.967 45.851 1.00 0.00 C +ATOM 321 CD2 LEU H 91 16.548 27.349 45.281 1.00 0.00 C +ATOM 322 N CYS H 92 17.929 29.469 49.540 1.00 0.00 N +ATOM 323 CA CYS H 92 17.697 29.617 50.978 1.00 0.00 C +ATOM 324 C CYS H 92 16.315 29.069 51.305 1.00 0.00 C +ATOM 325 O CYS H 92 15.431 29.095 50.460 1.00 0.00 O +ATOM 326 CB CYS H 92 17.772 31.075 51.425 1.00 0.00 C +ATOM 327 SG CYS H 92 16.626 32.231 50.645 1.00 0.00 S +ATOM 328 N LYS H 93 16.093 28.527 52.507 1.00 0.00 N +ATOM 329 CA LYS H 93 14.811 27.967 52.926 1.00 0.00 C +ATOM 330 C LYS H 93 14.449 28.464 54.321 1.00 0.00 C +ATOM 331 O LYS H 93 15.332 28.749 55.118 1.00 0.00 O +ATOM 332 CB LYS H 93 14.896 26.442 52.952 1.00 0.00 C +ATOM 333 CG LYS H 93 13.622 25.801 53.451 1.00 0.00 C +ATOM 334 CD LYS H 93 13.793 24.370 53.841 1.00 0.00 C +ATOM 335 CE LYS H 93 12.645 24.090 54.774 1.00 0.00 C +ATOM 336 NZ LYS H 93 12.167 22.728 54.670 1.00 0.00 N1+ +ATOM 337 N ARG H 94 13.159 28.578 54.639 1.00 0.00 N +ATOM 338 CA ARG H 94 12.698 28.923 55.971 1.00 0.00 C +ATOM 339 C ARG H 94 12.423 27.621 56.723 1.00 0.00 C +ATOM 340 O ARG H 94 11.638 26.805 56.237 1.00 0.00 O +ATOM 341 CB ARG H 94 11.426 29.744 55.852 1.00 0.00 C +ATOM 342 CG ARG H 94 11.003 30.377 57.166 1.00 0.00 C +ATOM 343 CD ARG H 94 9.613 30.990 57.086 1.00 0.00 C +ATOM 344 NE ARG H 94 8.541 30.008 57.106 1.00 0.00 N +ATOM 345 CZ ARG H 94 7.254 30.364 57.268 1.00 0.00 C +ATOM 346 NH1 ARG H 94 6.875 31.639 57.427 1.00 0.00 N +ATOM 347 NH2 ARG H 94 6.321 29.415 57.280 1.00 0.00 N1+ +ATOM 348 N GLY H 95 13.042 27.419 57.898 1.00 0.00 N +ATOM 349 CA GLY H 95 12.881 26.230 58.738 1.00 0.00 C +ATOM 350 C GLY H 95 11.430 25.839 59.013 1.00 0.00 C +ATOM 351 O GLY H 95 10.626 26.634 59.507 1.00 0.00 O +ATOM 352 N TYR H 96 11.130 24.585 58.648 1.00 0.00 N +ATOM 353 CA TYR H 96 9.786 24.026 58.717 1.00 0.00 C +ATOM 354 C TYR H 96 9.453 23.022 59.817 1.00 0.00 C +ATOM 355 O TYR H 96 9.719 21.818 59.718 1.00 0.00 O +ATOM 356 CB TYR H 96 9.460 23.364 57.389 1.00 0.00 C +ATOM 357 N TYR H 97 8.808 23.564 60.860 1.00 0.00 N +ATOM 358 CA TYR H 97 8.362 22.801 62.023 1.00 0.00 C +ATOM 359 C TYR H 97 6.832 22.722 62.157 1.00 0.00 C +ATOM 360 O TYR H 97 6.225 23.435 62.961 1.00 0.00 O +ATOM 361 CB TYR H 97 8.977 23.439 63.273 1.00 0.00 C +ATOM 362 N ASP H 101 5.567 25.301 53.060 1.00 0.00 N +ATOM 363 CA ASP H 101 6.994 25.329 53.348 1.00 0.00 C +ATOM 364 C ASP H 101 7.645 26.228 52.300 1.00 0.00 C +ATOM 365 O ASP H 101 7.574 25.960 51.095 1.00 0.00 O +ATOM 366 CB ASP H 101 7.553 23.900 53.273 1.00 0.00 C +ATOM 367 CG ASP H 101 8.980 23.693 53.774 1.00 0.00 C +ATOM 368 OD1 ASP H 101 9.567 24.615 54.348 1.00 0.00 O +ATOM 369 OD2 ASP H 101 9.497 22.587 53.596 1.00 0.00 O +ATOM 370 N TYR H 102 8.298 27.298 52.761 1.00 0.00 N +ATOM 371 CA TYR H 102 8.826 28.282 51.840 1.00 0.00 C +ATOM 372 C TYR H 102 10.324 28.266 51.590 1.00 0.00 C +ATOM 373 O TYR H 102 11.157 28.230 52.493 1.00 0.00 O +ATOM 374 CB TYR H 102 8.424 29.666 52.318 1.00 0.00 C +ATOM 375 CG TYR H 102 6.926 29.861 52.499 1.00 0.00 C +ATOM 376 CD1 TYR H 102 6.319 29.448 53.691 1.00 0.00 C +ATOM 377 CD2 TYR H 102 6.165 30.484 51.504 1.00 0.00 C +ATOM 378 CE1 TYR H 102 4.955 29.660 53.896 1.00 0.00 C +ATOM 379 CE2 TYR H 102 4.798 30.699 51.708 1.00 0.00 C +ATOM 380 CZ TYR H 102 4.202 30.289 52.904 1.00 0.00 C +ATOM 381 OH TYR H 102 2.859 30.524 53.130 1.00 0.00 O +ATOM 382 N TRP H 103 10.633 28.268 50.293 1.00 0.00 N +ATOM 383 CA TRP H 103 11.999 28.333 49.795 1.00 0.00 C +ATOM 384 C TRP H 103 12.159 29.571 48.924 1.00 0.00 C +ATOM 385 O TRP H 103 11.199 30.129 48.393 1.00 0.00 O +ATOM 386 CB TRP H 103 12.352 27.142 48.920 1.00 0.00 C +ATOM 387 CG TRP H 103 12.343 25.757 49.548 1.00 0.00 C +ATOM 388 CD1 TRP H 103 11.188 25.149 49.969 1.00 0.00 C +ATOM 389 CD2 TRP H 103 13.443 24.956 49.696 1.00 0.00 C +ATOM 390 NE1 TRP H 103 11.549 23.955 50.366 1.00 0.00 N +ATOM 391 CE2 TRP H 103 12.875 23.788 50.224 1.00 0.00 C +ATOM 392 CE3 TRP H 103 14.816 25.033 49.452 1.00 0.00 C +ATOM 393 CZ2 TRP H 103 13.676 22.680 50.521 1.00 0.00 C +ATOM 394 CZ3 TRP H 103 15.608 23.920 49.746 1.00 0.00 C +ATOM 395 CH2 TRP H 103 15.049 22.757 50.280 1.00 0.00 C +CONECT 1 2 +CONECT 2 3 5 +CONECT 3 4 4 13 +CONECT 5 6 +CONECT 6 7 7 8 +CONECT 7 9 +CONECT 8 10 10 +CONECT 9 11 11 +CONECT 10 11 +CONECT 11 12 +CONECT 13 14 +CONECT 14 15 17 +CONECT 15 16 16 21 +CONECT 17 18 19 +CONECT 18 20 +CONECT 21 22 +CONECT 22 23 +CONECT 23 24 24 25 +CONECT 25 26 +CONECT 26 27 29 +CONECT 27 28 28 39 +CONECT 29 30 +CONECT 30 31 31 32 +CONECT 31 33 +CONECT 32 34 34 35 +CONECT 33 34 +CONECT 34 36 +CONECT 35 37 37 +CONECT 36 38 38 +CONECT 37 38 +CONECT 39 40 +CONECT 40 41 43 +CONECT 41 42 42 +CONECT 43 44 +CONECT 44 45 45 46 +CONECT 45 47 +CONECT 46 48 48 +CONECT 47 49 49 +CONECT 48 49 +CONECT 49 50 +CONECT 51 52 57 +CONECT 52 53 55 +CONECT 53 54 54 +CONECT 55 56 +CONECT 56 57 +CONECT 58 59 +CONECT 59 60 62 +CONECT 60 61 61 66 +CONECT 62 63 +CONECT 63 64 65 +CONECT 66 67 +CONECT 67 68 70 +CONECT 68 69 69 74 +CONECT 70 71 +CONECT 71 72 73 +CONECT 74 75 +CONECT 75 76 78 +CONECT 76 77 77 82 +CONECT 78 79 80 +CONECT 79 81 +CONECT 82 83 +CONECT 83 84 86 +CONECT 84 85 85 92 +CONECT 86 87 +CONECT 87 88 89 89 +CONECT 88 90 90 +CONECT 89 91 +CONECT 90 91 +CONECT 92 93 +CONECT 93 94 96 +CONECT 94 95 95 104 +CONECT 96 97 +CONECT 97 98 98 99 +CONECT 98 100 +CONECT 99 101 101 +CONECT 100 102 102 +CONECT 101 102 +CONECT 102 103 +CONECT 104 105 +CONECT 105 106 108 +CONECT 106 107 107 +CONECT 108 109 110 +CONECT 111 112 +CONECT 112 113 115 +CONECT 113 114 114 +CONECT 115 116 +CONECT 116 117 118 +CONECT 119 120 +CONECT 120 121 123 +CONECT 121 122 122 125 +CONECT 123 124 +CONECT 125 126 +CONECT 126 127 129 +CONECT 127 128 128 133 +CONECT 129 130 +CONECT 130 131 132 +CONECT 133 134 +CONECT 134 135 137 +CONECT 135 136 136 142 +CONECT 137 138 +CONECT 138 139 +CONECT 139 140 140 141 +CONECT 142 143 +CONECT 143 144 146 +CONECT 144 145 145 154 +CONECT 146 147 +CONECT 147 148 148 149 +CONECT 148 150 +CONECT 149 151 151 +CONECT 150 152 152 +CONECT 151 152 +CONECT 152 153 +CONECT 154 155 +CONECT 155 156 158 +CONECT 156 157 157 +CONECT 158 159 +CONECT 159 160 160 161 +CONECT 160 162 +CONECT 161 163 163 +CONECT 162 164 164 +CONECT 163 164 +CONECT 164 165 +CONECT 166 167 +CONECT 167 168 170 +CONECT 168 169 169 174 +CONECT 170 171 +CONECT 171 172 173 +CONECT 174 175 +CONECT 175 176 178 +CONECT 176 177 177 185 +CONECT 178 179 +CONECT 179 180 +CONECT 180 181 +CONECT 181 182 +CONECT 182 183 184 184 +CONECT 185 186 +CONECT 186 187 189 +CONECT 187 188 188 192 +CONECT 189 190 191 +CONECT 192 193 +CONECT 193 194 196 +CONECT 194 195 195 +CONECT 196 197 +CONECT 197 198 198 199 +CONECT 198 200 +CONECT 199 201 201 +CONECT 200 202 202 +CONECT 201 202 +CONECT 203 204 +CONECT 204 205 207 +CONECT 205 206 206 213 +CONECT 207 208 +CONECT 208 209 210 210 +CONECT 209 211 211 +CONECT 210 212 +CONECT 211 212 +CONECT 213 214 +CONECT 214 215 217 +CONECT 215 216 216 220 +CONECT 217 218 219 +CONECT 220 221 +CONECT 221 222 224 +CONECT 222 223 223 228 +CONECT 224 225 226 +CONECT 225 227 +CONECT 228 229 +CONECT 229 230 232 +CONECT 230 231 231 238 +CONECT 232 233 +CONECT 233 234 235 235 +CONECT 234 236 236 +CONECT 235 237 +CONECT 236 237 +CONECT 238 239 +CONECT 239 240 242 +CONECT 240 241 241 252 +CONECT 242 243 +CONECT 243 244 244 245 +CONECT 244 246 +CONECT 245 247 247 248 +CONECT 246 247 +CONECT 247 249 +CONECT 248 250 250 +CONECT 249 251 251 +CONECT 250 251 +CONECT 252 253 +CONECT 253 254 256 +CONECT 254 255 255 +CONECT 256 257 258 +CONECT 259 260 +CONECT 260 261 263 +CONECT 261 262 262 267 +CONECT 263 264 +CONECT 264 265 266 +CONECT 267 268 +CONECT 268 269 271 +CONECT 269 270 270 276 +CONECT 271 272 +CONECT 272 273 +CONECT 273 274 274 275 +CONECT 276 277 +CONECT 277 278 280 +CONECT 278 279 279 290 +CONECT 280 281 +CONECT 281 282 282 283 +CONECT 282 284 +CONECT 283 285 285 286 +CONECT 284 285 +CONECT 285 287 +CONECT 286 288 288 +CONECT 287 289 289 +CONECT 288 289 +CONECT 290 291 +CONECT 291 292 294 +CONECT 292 293 293 298 +CONECT 294 295 296 +CONECT 295 297 +CONECT 298 299 +CONECT 299 300 +CONECT 300 301 301 302 +CONECT 302 303 +CONECT 303 304 306 +CONECT 304 305 305 +CONECT 306 307 +CONECT 307 308 308 309 +CONECT 308 310 +CONECT 309 311 311 +CONECT 310 312 312 +CONECT 311 312 +CONECT 312 313 +CONECT 314 315 +CONECT 315 316 318 +CONECT 316 317 317 322 +CONECT 318 319 +CONECT 319 320 321 +CONECT 322 323 +CONECT 323 324 326 +CONECT 324 325 325 328 +CONECT 326 327 +CONECT 328 329 +CONECT 329 330 332 +CONECT 330 331 331 337 +CONECT 332 333 +CONECT 333 334 +CONECT 334 335 +CONECT 335 336 +CONECT 337 338 +CONECT 338 339 341 +CONECT 339 340 340 348 +CONECT 341 342 +CONECT 342 343 +CONECT 343 344 +CONECT 344 345 +CONECT 345 346 347 347 +CONECT 348 349 +CONECT 349 350 +CONECT 350 351 351 352 +CONECT 352 353 +CONECT 353 354 356 +CONECT 354 355 355 357 +CONECT 357 358 +CONECT 358 359 361 +CONECT 359 360 360 +CONECT 362 363 +CONECT 363 364 366 +CONECT 364 365 365 370 +CONECT 366 367 +CONECT 367 368 368 369 +CONECT 370 371 +CONECT 371 372 374 +CONECT 372 373 373 382 +CONECT 374 375 +CONECT 375 376 376 377 +CONECT 376 378 +CONECT 377 379 379 +CONECT 378 380 380 +CONECT 379 380 +CONECT 380 381 +CONECT 382 383 +CONECT 383 384 386 +CONECT 384 385 385 +CONECT 386 387 +CONECT 387 388 388 389 +CONECT 388 390 +CONECT 389 391 391 392 +CONECT 390 391 +CONECT 391 393 +CONECT 392 394 394 +CONECT 393 395 395 +CONECT 394 395 +END diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_8A_surface/io.mc b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_8A_surface/io.mc new file mode 100644 index 0000000000000000000000000000000000000000..81bac07e90665f35299ec85bed484fe290629440 --- /dev/null +++ b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_8A_surface/io.mc @@ -0,0 +1,309 @@ +############################################################################## +# MC-shell I/O capture file. +# Creation Date and Time: Thu Jan 2 07:04:34 2025 + +############################################################################## +Hello world from PE 0 +Vnm_tstart: starting timer 26 (APBS WALL CLOCK).. +NOsh_parseInput: Starting file parsing... +NOsh: Parsing READ section +NOsh: Storing molecule 0 path 1a0q_temp +NOsh: Done parsing READ section +NOsh: Done parsing READ section (nmol=1, ndiel=0, nkappa=0, ncharge=0, npot=0) +NOsh: Parsing ELEC section +NOsh_parseMG: Parsing parameters for MG calculation +NOsh_parseMG: Parsing dime... +PBEparm_parseToken: trying dime... +MGparm_parseToken: trying dime... +NOsh_parseMG: Parsing cglen... +PBEparm_parseToken: trying cglen... +MGparm_parseToken: trying cglen... +NOsh_parseMG: Parsing fglen... +PBEparm_parseToken: trying fglen... +MGparm_parseToken: trying fglen... +NOsh_parseMG: Parsing cgcent... +PBEparm_parseToken: trying cgcent... +MGparm_parseToken: trying cgcent... +NOsh_parseMG: Parsing fgcent... +PBEparm_parseToken: trying fgcent... +MGparm_parseToken: trying fgcent... +NOsh_parseMG: Parsing mol... +PBEparm_parseToken: trying mol... +NOsh_parseMG: Parsing lpbe... +PBEparm_parseToken: trying lpbe... +NOsh: parsed lpbe +NOsh_parseMG: Parsing bcfl... +PBEparm_parseToken: trying bcfl... +NOsh_parseMG: Parsing pdie... +PBEparm_parseToken: trying pdie... +NOsh_parseMG: Parsing sdie... +PBEparm_parseToken: trying sdie... +NOsh_parseMG: Parsing srfm... +PBEparm_parseToken: trying srfm... +NOsh_parseMG: Parsing chgm... +PBEparm_parseToken: trying chgm... +MGparm_parseToken: trying chgm... +NOsh_parseMG: Parsing sdens... +PBEparm_parseToken: trying sdens... +NOsh_parseMG: Parsing srad... +PBEparm_parseToken: trying srad... +NOsh_parseMG: Parsing swin... +PBEparm_parseToken: trying swin... +NOsh_parseMG: Parsing temp... +PBEparm_parseToken: trying temp... +NOsh_parseMG: Parsing calcenergy... +PBEparm_parseToken: trying calcenergy... +NOsh_parseMG: Parsing calcforce... +PBEparm_parseToken: trying calcforce... +NOsh_parseMG: Parsing write... +PBEparm_parseToken: trying write... +NOsh_parseMG: Parsing end... +MGparm_check: checking MGparm object of type 1. +NOsh: nlev = 4, dime = (97, 97, 97) +NOsh: Done parsing ELEC section (nelec = 1) +NOsh: Parsing PRINT section +NOsh: Done parsing PRINT section +NOsh: Done parsing PRINT section +NOsh: Done parsing file (got QUIT) +Valist_readPQR: Counted 802 atoms +Valist_getStatistics: Max atom coordinate: (28.002, 34.321, 69.127) +Valist_getStatistics: Min atom coordinate: (0.325, 5.03, 44.364) +Valist_getStatistics: Molecule center: (14.1635, 19.6755, 56.7455) +NOsh_setupCalcMGAUTO(/home/runner/work/apbs/apbs/src/generic/nosh.c, 1868): coarse grid center = 14.1635 19.6755 56.7455 +NOsh_setupCalcMGAUTO(/home/runner/work/apbs/apbs/src/generic/nosh.c, 1873): fine grid center = 14.1635 19.6755 56.7455 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 1885): Coarse grid spacing = 0.539697, 0.560168, 0.475398 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 1887): Fine grid spacing = 0.525802, 0.537844, 0.475398 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 1889): Displacement between fine and coarse grids = 0, 0, 0 +NOsh: 2 levels of focusing with 0.974254, 0.960148, 1 reductions +NOsh_setupMGAUTO: Resetting boundary flags +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 1983): starting mesh repositioning. +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 1985): coarse mesh center = 14.1635 19.6755 56.7455 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 1990): coarse mesh upper corner = 40.069 46.5635 79.5646 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 1995): coarse mesh lower corner = -11.7419 -7.21255 33.9264 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 2000): initial fine mesh upper corner = 39.402 45.492 79.5646 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 2005): initial fine mesh lower corner = -11.075 -6.141 33.9264 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 2066): final fine mesh upper corner = 39.402 45.492 79.5646 +NOsh_setupCalcMGAUTO (/home/runner/work/apbs/apbs/src/generic/nosh.c, 2071): final fine mesh lower corner = -11.075 -6.141 33.9264 +NOsh_setupMGAUTO: Resetting boundary flags +NOsh_setupCalc: Mapping ELEC statement 0 (1) to calculation 1 (2) +Vnm_tstart: starting timer 27 (Setup timer).. +Setting up PBE object... +Vpbe_ctor2: solute radius = 18.1075 +Vpbe_ctor2: solute dimensions = 30.477 x 31.633 x 26.846 +Vpbe_ctor2: solute charge = 1 +Vpbe_ctor2: bulk ionic strength = 0 +Vpbe_ctor2: xkappa = 0 +Vpbe_ctor2: Debye length = 0 +Vpbe_ctor2: zkappa2 = 0 +Vpbe_ctor2: zmagic = 7042.98 +Vpbe_ctor2: Constructing Vclist with 60 x 63 x 53 table +Vclist_ctor2: Using 60 x 63 x 53 hash table +Vclist_ctor2: automatic domain setup. +Vclist_ctor2: Using 1.9 max radius +Vclist_setupGrid: Grid lengths = (38.753, 40.367, 35.839) +Vclist_setupGrid: Grid lower corner = (-5.213, -0.508, 38.826) +Vclist_assignAtoms: Have 1174850 atom entries +Vacc_storeParms: Surf. density = 10 +Vacc_storeParms: Max area = 191.134 +Vacc_storeParms: Using 1936-point reference sphere +Setting up PDE object... +Vpmp_ctor2: Using meth = 2, mgsolv = 1 +Setting PDE center to local center... +Vpmg_fillco: filling in source term. +fillcoCharge: Calling fillcoChargeSpline2... +Vpmg_fillco: filling in source term. +Vpmg_fillco: marking ion and solvent accessibility. +fillcoCoef: Calling fillcoCoefMol... +Vacc_SASA: Time elapsed: 0.075197 +Vpmg_fillco: done filling coefficient arrays +Vpmg_fillco: filling boundary arrays +Vpmg_fillco: done filling boundary arrays +Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 3.289760e-01 +Vnm_tstart: starting timer 28 (Solver timer).. +Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup).. +Vbuildops: Fine: (097, 097, 097) +Vbuildops: Operator stencil (lev, numdia) = (1, 4) +Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 3.623700e-02 +Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup).. +Vbuildops: Galer: (049, 049, 049) +Vbuildops: Galer: (025, 025, 025) +Vbuildops: Galer: (013, 013, 013) +Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 9.478600e-02 +Vnm_tstart: starting timer 30 (Vmgdrv2: solve).. +Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 4.874140e-01 +Vprtstp: iteration = 0 +Vprtstp: relative residual = 1.000000e+00 +Vprtstp: contraction number = 1.000000e+00 +Vprtstp: iteration = 1 +Vprtstp: relative residual = 1.400615e-01 +Vprtstp: contraction number = 1.400615e-01 +Vprtstp: iteration = 2 +Vprtstp: relative residual = 1.942548e-02 +Vprtstp: contraction number = 1.386925e-01 +Vprtstp: iteration = 3 +Vprtstp: relative residual = 2.923254e-03 +Vprtstp: contraction number = 1.504855e-01 +Vprtstp: iteration = 4 +Vprtstp: relative residual = 4.599695e-04 +Vprtstp: contraction number = 1.573485e-01 +Vprtstp: iteration = 5 +Vprtstp: relative residual = 7.601479e-05 +Vprtstp: contraction number = 1.652605e-01 +Vprtstp: iteration = 6 +Vprtstp: relative residual = 1.302875e-05 +Vprtstp: contraction number = 1.713976e-01 +Vprtstp: iteration = 7 +Vprtstp: relative residual = 2.344366e-06 +Vprtstp: contraction number = 1.799379e-01 +Vprtstp: iteration = 8 +Vprtstp: relative residual = 4.438507e-07 +Vprtstp: contraction number = 1.893266e-01 +Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 4.554880e-01 +Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 6.049670e-01 +Vpmg_setPart: lower corner = (-11.7419, -7.21255, 33.9264) +Vpmg_setPart: upper corner = (40.069, 46.5635, 79.5646) +Vpmg_setPart: actual minima = (-11.7419, -7.21255, 33.9264) +Vpmg_setPart: actual maxima = (40.069, 46.5635, 79.5646) +Vpmg_setPart: bflag[FRONT] = 0 +Vpmg_setPart: bflag[BACK] = 0 +Vpmg_setPart: bflag[LEFT] = 0 +Vpmg_setPart: bflag[RIGHT] = 0 +Vpmg_setPart: bflag[UP] = 0 +Vpmg_setPart: bflag[DOWN] = 0 +Vnm_tstart: starting timer 29 (Energy timer).. +Vpmg_energy: calculating only q-phi energy +Vpmg_qfEnergyVolume: Calculating energy +Vpmg_energy: qfEnergy = 2.215489098079E+04 kT +Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.458000e-03 +Vnm_tstart: starting timer 30 (Force timer).. +Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 2.000000e-06 +Vnm_tstart: starting timer 27 (Setup timer).. +Setting up PBE object... +Vpbe_ctor2: solute radius = 18.1075 +Vpbe_ctor2: solute dimensions = 30.477 x 31.633 x 26.846 +Vpbe_ctor2: solute charge = 1 +Vpbe_ctor2: bulk ionic strength = 0 +Vpbe_ctor2: xkappa = 0 +Vpbe_ctor2: Debye length = 0 +Vpbe_ctor2: zkappa2 = 0 +Vpbe_ctor2: zmagic = 7042.98 +Vpbe_ctor2: Constructing Vclist with 60 x 63 x 53 table +Vclist_ctor2: Using 60 x 63 x 53 hash table +Vclist_ctor2: automatic domain setup. +Vclist_ctor2: Using 1.9 max radius +Vclist_setupGrid: Grid lengths = (38.753, 40.367, 35.839) +Vclist_setupGrid: Grid lower corner = (-5.213, -0.508, 38.826) +Vclist_assignAtoms: Have 1174850 atom entries +Vacc_storeParms: Surf. density = 10 +Vacc_storeParms: Max area = 191.134 +Vacc_storeParms: Using 1936-point reference sphere +Setting up PDE object... +Vpmp_ctor2: Using meth = 2, mgsolv = 1 +Setting PDE center to local center... +Vpmg_ctor2: Filling boundary with old solution! +VPMG::focusFillBound -- New mesh mins = -11.075, -6.141, 33.9264 +VPMG::focusFillBound -- New mesh maxs = 39.402, 45.492, 79.5646 +VPMG::focusFillBound -- Old mesh mins = -11.7419, -7.21255, 33.9264 +VPMG::focusFillBound -- Old mesh maxs = 40.069, 46.5635, 79.5646 +VPMG::extEnergy: energy flag = 1 +Vpmg_setPart: lower corner = (-11.075, -6.141, 33.9264) +Vpmg_setPart: upper corner = (39.402, 45.492, 79.5646) +Vpmg_setPart: actual minima = (-11.7419, -7.21255, 33.9264) +Vpmg_setPart: actual maxima = (40.069, 46.5635, 79.5646) +Vpmg_setPart: bflag[FRONT] = 0 +Vpmg_setPart: bflag[BACK] = 0 +Vpmg_setPart: bflag[LEFT] = 0 +Vpmg_setPart: bflag[RIGHT] = 0 +Vpmg_setPart: bflag[UP] = 0 +Vpmg_setPart: bflag[DOWN] = 0 +VPMG::extEnergy: Finding extEnergy dimensions... +VPMG::extEnergy Disj part lower corner = (-11.075, -6.141, 33.9264) +VPMG::extEnergy Disj part upper corner = (39.402, 45.492, 79.5646) +VPMG::extEnergy Old lower corner = (-11.7419, -7.21255, 33.9264) +VPMG::extEnergy Old upper corner = (40.069, 46.5635, 79.5646) +Vpmg_qmEnergy: Zero energy for zero ionic strength! +VPMG::extEnergy: extQmEnergy = 0 kT +Vpmg_qfEnergyVolume: Calculating energy +VPMG::extEnergy: extQfEnergy = 0 kT +VPMG::extEnergy: extDiEnergy = 0.0171746 kT +Vpmg_fillco: filling in source term. +fillcoCharge: Calling fillcoChargeSpline2... +Vpmg_fillco: filling in source term. +Vpmg_fillco: marking ion and solvent accessibility. +fillcoCoef: Calling fillcoCoefMol... +Vacc_SASA: Time elapsed: 0.072583 +Vpmg_fillco: done filling coefficient arrays +Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 3.741580e-01 +Vnm_tstart: starting timer 28 (Solver timer).. +Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup).. +Vbuildops: Fine: (097, 097, 097) +Vbuildops: Operator stencil (lev, numdia) = (1, 4) +Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 3.613700e-02 +Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup).. +Vbuildops: Galer: (049, 049, 049) +Vbuildops: Galer: (025, 025, 025) +Vbuildops: Galer: (013, 013, 013) +Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 9.354200e-02 +Vnm_tstart: starting timer 30 (Vmgdrv2: solve).. +Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 1.469380e+00 +Vprtstp: iteration = 0 +Vprtstp: relative residual = 1.000000e+00 +Vprtstp: contraction number = 1.000000e+00 +Vprtstp: iteration = 1 +Vprtstp: relative residual = 1.412028e-01 +Vprtstp: contraction number = 1.412028e-01 +Vprtstp: iteration = 2 +Vprtstp: relative residual = 1.912901e-02 +Vprtstp: contraction number = 1.354719e-01 +Vprtstp: iteration = 3 +Vprtstp: relative residual = 2.814956e-03 +Vprtstp: contraction number = 1.471564e-01 +Vprtstp: iteration = 4 +Vprtstp: relative residual = 4.346573e-04 +Vprtstp: contraction number = 1.544100e-01 +Vprtstp: iteration = 5 +Vprtstp: relative residual = 7.188343e-05 +Vprtstp: contraction number = 1.653796e-01 +Vprtstp: iteration = 6 +Vprtstp: relative residual = 1.284600e-05 +Vprtstp: contraction number = 1.787060e-01 +Vprtstp: iteration = 7 +Vprtstp: relative residual = 2.615661e-06 +Vprtstp: contraction number = 2.036167e-01 +Vprtstp: iteration = 8 +Vprtstp: relative residual = 5.807000e-07 +Vprtstp: contraction number = 2.220089e-01 +Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 4.556370e-01 +Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 6.018910e-01 +Vpmg_setPart: lower corner = (-11.075, -6.141, 33.9264) +Vpmg_setPart: upper corner = (39.402, 45.492, 79.5646) +Vpmg_setPart: actual minima = (-11.075, -6.141, 33.9264) +Vpmg_setPart: actual maxima = (39.402, 45.492, 79.5646) +Vpmg_setPart: bflag[FRONT] = 0 +Vpmg_setPart: bflag[BACK] = 0 +Vpmg_setPart: bflag[LEFT] = 0 +Vpmg_setPart: bflag[RIGHT] = 0 +Vpmg_setPart: bflag[UP] = 0 +Vpmg_setPart: bflag[DOWN] = 0 +Vnm_tstart: starting timer 29 (Energy timer).. +Vpmg_energy: calculating only q-phi energy +Vpmg_qfEnergyVolume: Calculating energy +Vpmg_energy: qfEnergy = 2.301018949492E+04 kT +Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.398000e-03 +Vnm_tstart: starting timer 30 (Force timer).. +Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 2.000000e-06 +Vgrid_writeDX: Opening virtual socket... +Vgrid_writeDX: Writing to virtual socket... +Vgrid_writeDX: Writing comments for ASC format. +printEnergy: Performing global reduction (sum) +Vcom_reduce: Not compiled with MPI, doing simple copy. +Vnm_tstop: stopping timer 26 (APBS WALL CLOCK). CPU TIME = 2.234311e+00 +############################################################################## +# MC-shell I/O capture file. +# Creation Date and Time: Thu Jan 2 07:04:36 2025 + +############################################################################## +Vgrid_readDX: Grid dimensions 97 x 97 x 97 grid +Vgrid_readDX: Grid origin = (-11.075, -6.141, 33.9264) +Vgrid_readDX: Grid spacings = (0.525802, 0.537844, 0.475398) +Vgrid_readDX: allocating 97 x 97 x 97 doubles for storage diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_esmbedding/esm_embedding_pocket_output_for_train/esm2_3billion_pdbbind_embeddings.pt b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_esmbedding/esm_embedding_pocket_output_for_train/esm2_3billion_pdbbind_embeddings.pt new file mode 100644 index 0000000000000000000000000000000000000000..4c4fe44ec9abac89b0a3fd66766b0d6ae6062829 --- /dev/null +++ b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_esmbedding/esm_embedding_pocket_output_for_train/esm2_3billion_pdbbind_embeddings.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad2bbfa2b5f332c24c9557d60e6c4a4bebabf81e54aba80a4c624f91fb382c00 +size 1028 diff --git a/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_esmbedding/test_samples.fasta b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_esmbedding/test_samples.fasta new file mode 100644 index 0000000000000000000000000000000000000000..68a11261e0abf9117091cbb1d04b13a1bbf7eb92 --- /dev/null +++ b/model/data/eval_sample_dirs/SurfDock_eval_samples/repeat_250102/test_samples_esmbedding/test_samples.fasta @@ -0,0 +1,10 @@ +>1a0q_protein_processed.pdb_chain_0 +IELTQSPSSLSASLGGKVTITCKASQDIKKYIGWYQHKPGKQPRLLIHYTSTLLPGIPSR +FRGSGSGRDYSFSISNLEPEDIATYYCLQYYNLRTFGGGTKLEIKRADAAPTVSIFPPSS +EQLTSGGASVVCFLNNFYSKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLT +KDEYERHNSYTCEATHKTSTSPIVKSFNRNE +>1a0q_protein_processed.pdb_chain_1 +VQLQESDAELVKPGASVKISCKASGYTFTDHVIHWVKQKPEQGLEWIGYISPGNGDIKYN +EKFKGKATLTADKSSSTAYMQLNSLTSEDSAVYLCKRGYYVDYWGQGTTLTVSSAKTTPP +SVYPLAPSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSS +TWPSETVTCNVAHPASSTKVDKKIE diff --git a/model/data/eval_sample_dirs/test_samples/1a0q/1a0q_ligand.mol2 b/model/data/eval_sample_dirs/test_samples/1a0q/1a0q_ligand.mol2 new file mode 100644 index 0000000000000000000000000000000000000000..3f8794559588570fffe27ad2757b091c65ba32b3 --- /dev/null +++ b/model/data/eval_sample_dirs/test_samples/1a0q/1a0q_ligand.mol2 @@ -0,0 +1,102 @@ +### +### Created by X-TOOL on Mon Sep 10 21:12:47 2018 +### + +@MOLECULE +1a0q_ligand + 43 43 1 0 0 +SMALL +GAST_HUCK + + +@ATOM + 1 H1 14.1246 20.0884 59.8102 H 1 HEP 0.0789 + 2 H2 13.0346 19.6157 57.5648 H 1 HEP 0.0304 + 3 H3 11.5496 20.4069 58.1936 H 1 HEP 0.0304 + 4 C1 13.3050 20.7000 59.4050 C.3 1 HEP 0.1347 + 5 C2 12.4520 19.8420 58.4700 C.3 1 HEP -0.0110 + 6 C3 12.0320 18.5340 59.1240 C.3 1 HEP -0.0496 + 7 C4 11.2470 17.6310 58.1880 C.3 1 HEP -0.0558 + 8 C5 12.1070 17.1040 57.0260 C.3 1 HEP -0.0653 + 9 C6 14.7350 20.9920 55.3470 C.ar 1 HEP -0.0274 + 10 C7 15.1480 21.1380 54.0250 C.ar 1 HEP -0.0694 + 11 C8 16.3840 21.7100 53.7410 C.ar 1 HEP -0.0720 + 12 C9 17.2110 22.1400 54.7700 C.ar 1 HEP -0.0694 + 13 C10 16.7990 21.9980 56.0940 C.ar 1 HEP -0.0274 + 14 C11 15.5620 21.4200 56.3890 C.ar 1 HEP 0.1277 + 15 C12 12.7980 20.9330 61.8050 C.2 1 HEP 0.1791 + 16 C13 11.7430 20.6960 64.1740 C.3 1 HEP 0.0171 + 17 C14 11.8610 21.4970 62.8700 C.3 1 HEP 0.0487 + 18 C15 11.1530 19.2930 64.0350 C.2 1 HEP 0.0370 + 19 O1P 12.9990 22.5100 57.5130 O.co2 1 HEP -0.6142 + 20 O2P 14.5790 22.9640 59.4710 O.co2 1 HEP -0.6142 + 21 O3P 15.1750 21.2220 57.7500 O.3 1 HEP -0.2198 + 22 O4 13.7620 20.2300 62.1210 O.2 1 HEP -0.3969 + 23 O5 11.9380 18.3450 64.0180 O.co2 1 HEP -0.5689 + 24 O6 9.9630 19.1340 64.3110 O.co2 1 HEP -0.5689 + 25 N1 12.4830 21.1820 60.5180 N.am 1 HEP -0.2657 + 26 P 13.9840 22.0210 58.4990 P.3 1 HEP 0.1728 + 27 H4 11.4048 18.7639 59.9979 H 1 HEP 0.0266 + 28 H5 12.9357 17.9993 59.4517 H 1 HEP 0.0266 + 29 H6 10.4025 18.2006 57.7728 H 1 HEP 0.0263 + 30 H7 10.8645 16.7740 58.7617 H 1 HEP 0.0263 + 31 H8 11.4943 16.4579 56.3801 H 1 HEP 0.0230 + 32 H9 12.9517 16.5253 57.4280 H 1 HEP 0.0230 + 33 H10 12.4897 17.9520 56.4391 H 1 HEP 0.0230 + 34 H11 13.7718 20.5463 55.5678 H 1 HEP 0.0554 + 35 H12 14.5062 20.8058 53.2170 H 1 HEP 0.0591 + 36 H13 16.7030 21.8205 52.7109 H 1 HEP 0.0530 + 37 H14 18.1736 22.5845 54.5445 H 1 HEP 0.0591 + 38 H15 17.4414 22.3376 56.8984 H 1 HEP 0.0554 + 39 H16 11.1034 21.2654 64.8645 H 1 HEP 0.0455 + 40 H17 12.7508 20.5984 64.6038 H 1 HEP 0.0455 + 41 H18 10.8560 21.5655 62.4282 H 1 HEP 0.0520 + 42 H19 12.2175 22.5050 63.1285 H 1 HEP 0.0520 + 43 H20 11.6605 21.7137 60.3162 H 1 HEP 0.1870 +@BOND + 1 4 26 1 + 2 4 25 1 + 3 4 5 1 + 4 5 6 1 + 5 6 7 1 + 6 7 8 1 + 7 25 15 am + 8 15 22 2 + 9 15 17 1 + 10 17 16 1 + 11 16 18 1 + 12 18 23 ar + 13 18 24 ar + 14 26 19 ar + 15 26 20 ar + 16 26 21 1 + 17 21 14 1 + 18 14 13 ar + 19 14 9 ar + 20 9 10 ar + 21 10 11 ar + 22 11 12 ar + 23 12 13 ar + 24 4 1 1 + 25 5 2 1 + 26 5 3 1 + 27 6 27 1 + 28 6 28 1 + 29 7 29 1 + 30 7 30 1 + 31 8 31 1 + 32 8 32 1 + 33 8 33 1 + 34 9 34 1 + 35 10 35 1 + 36 11 36 1 + 37 12 37 1 + 38 13 38 1 + 39 16 39 1 + 40 16 40 1 + 41 17 41 1 + 42 17 42 1 + 43 25 43 1 +@SUBSTRUCTURE + 1 HEP 1 + diff --git a/model/data/eval_sample_dirs/test_samples/1a0q/1a0q_ligand.sdf b/model/data/eval_sample_dirs/test_samples/1a0q/1a0q_ligand.sdf new file mode 100644 index 0000000000000000000000000000000000000000..896a211a16161782afb57dd6cbe24f98a22085a3 --- /dev/null +++ b/model/data/eval_sample_dirs/test_samples/1a0q/1a0q_ligand.sdf @@ -0,0 +1,96 @@ +1a0q_ligand + -I-interpret- + + 45 45 0 0 0 0 0 0 0 0999 V2000 + 13.3050 20.7000 59.4050 C 0 0 0 0 0 + 12.4520 19.8420 58.4700 C 0 0 0 0 0 + 12.0320 18.5340 59.1240 C 0 0 0 0 0 + 11.2470 17.6310 58.1880 C 0 0 0 0 0 + 12.1070 17.1040 57.0260 C 0 0 0 0 0 + 14.7350 20.9920 55.3470 C 0 0 0 0 0 + 15.1480 21.1380 54.0250 C 0 0 0 0 0 + 16.3840 21.7100 53.7410 C 0 0 0 0 0 + 17.2110 22.1400 54.7700 C 0 0 0 0 0 + 16.7990 21.9980 56.0940 C 0 0 0 0 0 + 15.5620 21.4200 56.3890 C 0 0 0 0 0 + 12.7980 20.9330 61.8050 C 0 0 0 0 0 + 11.7430 20.6960 64.1740 C 0 0 0 0 0 + 11.8610 21.4970 62.8700 C 0 0 0 0 0 + 11.1530 19.2930 64.0350 C 0 0 0 0 0 + 12.9990 22.5100 57.5130 O 0 0 0 0 0 + 14.5790 22.9640 59.4710 O 0 0 0 0 0 + 15.1750 21.2220 57.7500 O 0 0 0 0 0 + 13.7620 20.2300 62.1210 O 0 0 0 0 0 + 11.9380 18.3450 64.0180 O 0 0 0 0 0 + 9.9630 19.1340 64.3110 O 0 0 0 0 0 + 12.4830 21.1820 60.5180 N 0 0 0 0 0 + 13.9840 22.0210 58.4990 P 0 0 0 0 0 + 14.1209 20.1098 59.8222 H 0 0 0 0 0 + 13.0452 19.6068 57.5863 H 0 0 0 0 0 + 11.5516 20.4026 58.2187 H 0 0 0 0 0 + 11.3891 18.7761 59.9703 H 0 0 0 0 0 + 12.9373 18.0028 59.4179 H 0 0 0 0 0 + 10.4279 18.2128 57.7653 H 0 0 0 0 0 + 10.8936 16.7746 58.7623 H 0 0 0 0 0 + 12.4856 17.9452 56.4453 H 0 0 0 0 0 + 12.9436 16.5309 57.4257 H 0 0 0 0 0 + 11.4989 16.4640 56.3868 H 0 0 0 0 0 + 13.7665 20.5438 55.5690 H 0 0 0 0 0 + 14.5026 20.8040 53.2126 H 0 0 0 0 0 + 16.7048 21.8211 52.7052 H 0 0 0 0 0 + 18.1789 22.5870 54.5433 H 0 0 0 0 0 + 17.4450 22.3395 56.9028 H 0 0 0 0 0 + 11.0658 21.2543 64.8204 H 0 0 0 0 0 + 12.7572 20.5695 64.5528 H 0 0 0 0 0 + 10.8656 21.4978 62.4257 H 0 0 0 0 0 + 12.2711 22.4677 63.1487 H 0 0 0 0 0 + 15.1947 22.4925 60.0369 H 0 0 0 0 0 + 9.5112 19.9802 64.2737 H 0 0 0 0 0 + 11.6440 21.7243 60.3121 H 0 0 0 0 0 + 1 23 1 0 0 0 + 1 22 1 0 0 0 + 1 2 1 0 0 0 + 2 3 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 22 12 1 0 0 0 + 12 19 2 0 0 0 + 12 14 1 0 0 0 + 14 13 1 0 0 0 + 13 15 1 0 0 0 + 15 20 2 0 0 0 + 15 21 1 0 0 0 + 23 16 2 0 0 0 + 23 17 1 0 0 0 + 23 18 1 0 0 0 + 18 11 1 0 0 0 + 11 10 4 0 0 0 + 11 6 4 0 0 0 + 6 7 4 0 0 0 + 7 8 4 0 0 0 + 8 9 4 0 0 0 + 9 10 4 0 0 0 + 1 24 1 0 0 0 + 2 25 1 0 0 0 + 2 26 1 0 0 0 + 3 27 1 0 0 0 + 3 28 1 0 0 0 + 4 29 1 0 0 0 + 4 30 1 0 0 0 + 5 31 1 0 0 0 + 5 32 1 0 0 0 + 5 33 1 0 0 0 + 6 34 1 0 0 0 + 7 35 1 0 0 0 + 8 36 1 0 0 0 + 9 37 1 0 0 0 + 10 38 1 0 0 0 + 13 39 1 0 0 0 + 13 40 1 0 0 0 + 14 41 1 0 0 0 + 14 42 1 0 0 0 + 17 43 1 0 0 0 + 21 44 1 0 0 0 + 22 45 1 0 0 0 +M END +$$$$ diff --git a/model/data/eval_sample_dirs/test_samples/1a0q/1a0q_protein_processed.pdb b/model/data/eval_sample_dirs/test_samples/1a0q/1a0q_protein_processed.pdb new file mode 100644 index 0000000000000000000000000000000000000000..50ec14ac490a588ed7dc87d494a9e05e1e13fe09 --- /dev/null +++ b/model/data/eval_sample_dirs/test_samples/1a0q/1a0q_protein_processed.pdb @@ -0,0 +1,6285 @@ +REMARK Selection 'chain L or chain H' +ATOM 1 N ILE L 2 27.234 12.955 59.573 1.00 0.00 N +ATOM 2 CA ILE L 2 26.259 11.993 59.062 1.00 0.00 C +ATOM 3 C ILE L 2 26.060 12.005 57.544 1.00 0.00 C +ATOM 4 O ILE L 2 25.651 12.995 56.933 1.00 0.00 O +ATOM 5 CB ILE L 2 24.841 12.193 59.715 1.00 0.00 C +ATOM 6 CG1 ILE L 2 24.902 12.121 61.236 1.00 0.00 C +ATOM 7 CG2 ILE L 2 23.911 11.073 59.220 1.00 0.00 C +ATOM 8 CD1 ILE L 2 23.545 12.113 61.966 1.00 0.00 C +ATOM 9 HA ILE L 2 26.651 11.140 59.306 1.00 0.00 H +ATOM 10 HB ILE L 2 24.514 13.070 59.461 1.00 0.00 H +ATOM 11 HG12 ILE L 2 25.388 11.319 61.485 1.00 0.00 H +ATOM 12 HG13 ILE L 2 25.418 12.877 61.558 1.00 0.00 H +ATOM 13 HG21 ILE L 2 23.032 11.184 59.615 1.00 0.00 H +ATOM 14 HG22 ILE L 2 23.838 11.116 58.254 1.00 0.00 H +ATOM 15 HG23 ILE L 2 24.275 10.212 59.479 1.00 0.00 H +ATOM 16 HD11 ILE L 2 23.693 12.066 62.924 1.00 0.00 H +ATOM 17 HD12 ILE L 2 23.059 12.925 61.754 1.00 0.00 H +ATOM 18 HD13 ILE L 2 23.028 11.343 61.681 1.00 0.00 H +ATOM 19 N GLU L 3 26.356 10.834 56.971 1.00 0.00 N +ATOM 20 CA GLU L 3 26.153 10.534 55.561 1.00 0.00 C +ATOM 21 C GLU L 3 24.822 9.815 55.333 1.00 0.00 C +ATOM 22 O GLU L 3 24.380 9.039 56.183 1.00 0.00 O +ATOM 23 CB GLU L 3 27.273 9.637 55.043 1.00 0.00 C +ATOM 24 CG GLU L 3 28.642 10.264 54.767 1.00 0.00 C +ATOM 25 CD GLU L 3 29.343 10.908 55.964 1.00 0.00 C +ATOM 26 OE1 GLU L 3 29.816 10.186 56.849 1.00 0.00 O +ATOM 27 OE2 GLU L 3 29.416 12.140 55.998 1.00 0.00 O +ATOM 28 H GLU L 3 26.691 10.175 57.411 1.00 0.00 H +ATOM 29 HA GLU L 3 26.149 11.379 55.085 1.00 0.00 H +ATOM 30 HB2 GLU L 3 27.400 8.922 55.686 1.00 0.00 H +ATOM 31 HB3 GLU L 3 26.965 9.226 54.220 1.00 0.00 H +ATOM 32 HG2 GLU L 3 29.224 9.578 54.406 1.00 0.00 H +ATOM 33 HG3 GLU L 3 28.535 10.938 54.077 1.00 0.00 H +ATOM 34 N LEU L 4 24.141 10.076 54.206 1.00 0.00 N +ATOM 35 CA LEU L 4 22.930 9.343 53.850 1.00 0.00 C +ATOM 36 C LEU L 4 23.070 8.776 52.448 1.00 0.00 C +ATOM 37 O LEU L 4 23.296 9.529 51.505 1.00 0.00 O +ATOM 38 CB LEU L 4 21.699 10.244 53.887 1.00 0.00 C +ATOM 39 CG LEU L 4 21.071 10.682 55.213 1.00 0.00 C +ATOM 40 CD1 LEU L 4 19.678 11.177 54.902 1.00 0.00 C +ATOM 41 CD2 LEU L 4 20.870 9.547 56.180 1.00 0.00 C +ATOM 42 H LEU L 4 24.371 10.678 53.636 1.00 0.00 H +ATOM 43 HA LEU L 4 22.816 8.631 54.499 1.00 0.00 H +ATOM 44 HB2 LEU L 4 21.926 11.052 53.401 1.00 0.00 H +ATOM 45 HB3 LEU L 4 21.005 9.794 53.381 1.00 0.00 H +ATOM 46 HG LEU L 4 21.666 11.339 55.608 1.00 0.00 H +ATOM 47 HD11 LEU L 4 19.246 11.465 55.722 1.00 0.00 H +ATOM 48 HD12 LEU L 4 19.730 11.924 54.285 1.00 0.00 H +ATOM 49 HD13 LEU L 4 19.162 10.461 54.499 1.00 0.00 H +ATOM 50 HD21 LEU L 4 20.471 9.885 56.997 1.00 0.00 H +ATOM 51 HD22 LEU L 4 20.283 8.884 55.784 1.00 0.00 H +ATOM 52 HD23 LEU L 4 21.726 9.139 56.383 1.00 0.00 H +ATOM 53 N THR L 5 22.950 7.450 52.286 1.00 0.00 N +ATOM 54 CA THR L 5 23.134 6.780 50.996 1.00 0.00 C +ATOM 55 C THR L 5 21.809 6.424 50.310 1.00 0.00 C +ATOM 56 O THR L 5 21.113 5.499 50.739 1.00 0.00 O +ATOM 57 CB THR L 5 23.968 5.478 51.193 1.00 0.00 C +ATOM 58 OG1 THR L 5 25.081 5.798 52.016 1.00 0.00 O +ATOM 59 CG2 THR L 5 24.486 4.909 49.878 1.00 0.00 C +ATOM 60 H THR L 5 22.758 6.913 52.930 1.00 0.00 H +ATOM 61 HA THR L 5 23.601 7.407 50.421 1.00 0.00 H +ATOM 62 HB THR L 5 23.393 4.807 51.594 1.00 0.00 H +ATOM 63 HG1 THR L 5 25.583 5.128 52.082 1.00 0.00 H +ATOM 64 HG21 THR L 5 24.997 4.103 50.053 1.00 0.00 H +ATOM 65 HG22 THR L 5 23.737 4.698 49.299 1.00 0.00 H +ATOM 66 HG23 THR L 5 25.055 5.564 49.444 1.00 0.00 H +ATOM 67 N GLN L 6 21.445 7.133 49.227 1.00 0.00 N +ATOM 68 CA GLN L 6 20.199 6.852 48.510 1.00 0.00 C +ATOM 69 C GLN L 6 20.353 5.991 47.247 1.00 0.00 C +ATOM 70 O GLN L 6 21.298 6.138 46.463 1.00 0.00 O +ATOM 71 CB GLN L 6 19.531 8.184 48.148 1.00 0.00 C +ATOM 72 CG GLN L 6 18.124 8.090 47.560 1.00 0.00 C +ATOM 73 CD GLN L 6 17.345 9.395 47.569 1.00 0.00 C +ATOM 74 OE1 GLN L 6 17.766 10.398 48.139 1.00 0.00 O +ATOM 75 NE2 GLN L 6 16.183 9.461 46.924 1.00 0.00 N +ATOM 76 H GLN L 6 21.908 7.778 48.897 1.00 0.00 H +ATOM 77 HA GLN L 6 19.653 6.322 49.112 1.00 0.00 H +ATOM 78 HB2 GLN L 6 19.493 8.734 48.946 1.00 0.00 H +ATOM 79 HB3 GLN L 6 20.098 8.647 47.512 1.00 0.00 H +ATOM 80 HG2 GLN L 6 18.189 7.772 46.646 1.00 0.00 H +ATOM 81 HG3 GLN L 6 17.623 7.424 48.057 1.00 0.00 H +ATOM 82 HE21 GLN L 6 15.875 8.767 46.520 1.00 0.00 H +ATOM 83 HE22 GLN L 6 15.740 10.198 46.911 1.00 0.00 H +ATOM 84 N SER L 7 19.375 5.087 47.079 1.00 0.00 N +ATOM 85 CA SER L 7 19.284 4.155 45.963 1.00 0.00 C +ATOM 86 C SER L 7 17.816 3.952 45.559 1.00 0.00 C +ATOM 87 O SER L 7 16.958 3.960 46.431 1.00 0.00 O +ATOM 88 CB SER L 7 19.890 2.814 46.365 1.00 0.00 C +ATOM 89 OG SER L 7 19.893 1.904 45.270 1.00 0.00 O +ATOM 90 H SER L 7 18.726 5.004 47.637 1.00 0.00 H +ATOM 91 HA SER L 7 19.772 4.521 45.209 1.00 0.00 H +ATOM 92 HB2 SER L 7 20.797 2.947 46.681 1.00 0.00 H +ATOM 93 HB3 SER L 7 19.386 2.436 47.102 1.00 0.00 H +ATOM 94 HG SER L 7 20.684 1.686 45.089 1.00 0.00 H +ATOM 95 N PRO L 8 17.428 3.800 44.282 1.00 0.00 N +ATOM 96 CA PRO L 8 18.280 4.022 43.124 1.00 0.00 C +ATOM 97 C PRO L 8 18.515 5.500 42.836 1.00 0.00 C +ATOM 98 O PRO L 8 17.837 6.388 43.340 1.00 0.00 O +ATOM 99 CB PRO L 8 17.550 3.291 42.013 1.00 0.00 C +ATOM 100 CG PRO L 8 16.108 3.609 42.350 1.00 0.00 C +ATOM 101 CD PRO L 8 16.096 3.361 43.863 1.00 0.00 C +ATOM 102 HA PRO L 8 19.183 3.690 43.248 1.00 0.00 H +ATOM 103 HB2 PRO L 8 17.801 3.616 41.134 1.00 0.00 H +ATOM 104 HB3 PRO L 8 17.727 2.337 42.024 1.00 0.00 H +ATOM 105 HG2 PRO L 8 15.872 4.523 42.127 1.00 0.00 H +ATOM 106 HG3 PRO L 8 15.486 3.033 41.879 1.00 0.00 H +ATOM 107 HD2 PRO L 8 15.396 3.868 44.304 1.00 0.00 H +ATOM 108 HD3 PRO L 8 15.944 2.426 44.072 1.00 0.00 H +ATOM 109 N SER L 9 19.547 5.744 42.052 1.00 0.00 N +ATOM 110 CA SER L 9 19.881 7.060 41.544 1.00 0.00 C +ATOM 111 C SER L 9 18.826 7.615 40.586 1.00 0.00 C +ATOM 112 O SER L 9 18.608 8.816 40.489 1.00 0.00 O +ATOM 113 CB SER L 9 21.243 6.910 40.874 1.00 0.00 C +ATOM 114 OG SER L 9 21.572 7.983 40.007 1.00 0.00 O +ATOM 115 H SER L 9 20.090 5.130 41.792 1.00 0.00 H +ATOM 116 HA SER L 9 19.909 7.708 42.265 1.00 0.00 H +ATOM 117 HB2 SER L 9 21.926 6.837 41.559 1.00 0.00 H +ATOM 118 HB3 SER L 9 21.257 6.081 40.370 1.00 0.00 H +ATOM 119 HG SER L 9 22.329 7.848 39.669 1.00 0.00 H +ATOM 120 N SER L 10 18.192 6.716 39.839 1.00 0.00 N +ATOM 121 CA SER L 10 17.155 7.028 38.868 1.00 0.00 C +ATOM 122 C SER L 10 16.340 5.767 38.623 1.00 0.00 C +ATOM 123 O SER L 10 16.828 4.640 38.715 1.00 0.00 O +ATOM 124 CB SER L 10 17.756 7.498 37.536 1.00 0.00 C +ATOM 125 OG SER L 10 18.568 6.499 36.930 1.00 0.00 O +ATOM 126 H SER L 10 18.363 5.875 39.888 1.00 0.00 H +ATOM 127 HA SER L 10 16.603 7.744 39.219 1.00 0.00 H +ATOM 128 HB2 SER L 10 17.040 7.743 36.929 1.00 0.00 H +ATOM 129 HB3 SER L 10 18.286 8.296 37.686 1.00 0.00 H +ATOM 130 HG SER L 10 18.645 5.846 37.452 1.00 0.00 H +ATOM 131 N LEU L 11 15.077 5.970 38.262 1.00 0.00 N +ATOM 132 CA LEU L 11 14.137 4.877 38.088 1.00 0.00 C +ATOM 133 C LEU L 11 13.085 5.193 37.037 1.00 0.00 C +ATOM 134 O LEU L 11 12.788 6.346 36.754 1.00 0.00 O +ATOM 135 CB LEU L 11 13.555 4.634 39.483 1.00 0.00 C +ATOM 136 CG LEU L 11 12.386 3.738 39.870 1.00 0.00 C +ATOM 137 CD1 LEU L 11 12.350 2.426 39.121 1.00 0.00 C +ATOM 138 CD2 LEU L 11 12.551 3.460 41.345 1.00 0.00 C +ATOM 139 H LEU L 11 14.743 6.748 38.112 1.00 0.00 H +ATOM 140 HA LEU L 11 14.562 4.074 37.748 1.00 0.00 H +ATOM 141 HB2 LEU L 11 14.301 4.320 40.017 1.00 0.00 H +ATOM 142 HB3 LEU L 11 13.319 5.514 39.815 1.00 0.00 H +ATOM 143 HG LEU L 11 11.556 4.189 39.649 1.00 0.00 H +ATOM 144 HD11 LEU L 11 11.585 1.907 39.414 1.00 0.00 H +ATOM 145 HD12 LEU L 11 12.278 2.598 38.169 1.00 0.00 H +ATOM 146 HD13 LEU L 11 13.164 1.930 39.298 1.00 0.00 H +ATOM 147 HD21 LEU L 11 11.829 2.889 41.650 1.00 0.00 H +ATOM 148 HD22 LEU L 11 13.400 3.016 41.498 1.00 0.00 H +ATOM 149 HD23 LEU L 11 12.531 4.296 41.836 1.00 0.00 H +ATOM 150 N SER L 12 12.555 4.132 36.432 1.00 0.00 N +ATOM 151 CA SER L 12 11.487 4.198 35.450 1.00 0.00 C +ATOM 152 C SER L 12 10.442 3.168 35.856 1.00 0.00 C +ATOM 153 O SER L 12 10.704 1.964 35.880 1.00 0.00 O +ATOM 154 CB SER L 12 12.019 3.868 34.067 1.00 0.00 C +ATOM 155 OG SER L 12 10.954 3.728 33.140 1.00 0.00 O +ATOM 156 H SER L 12 12.819 3.329 36.590 1.00 0.00 H +ATOM 157 HA SER L 12 11.108 5.090 35.420 1.00 0.00 H +ATOM 158 HB2 SER L 12 12.621 4.569 33.771 1.00 0.00 H +ATOM 159 HB3 SER L 12 12.534 3.047 34.101 1.00 0.00 H +ATOM 160 HG SER L 12 10.335 4.260 33.341 1.00 0.00 H +ATOM 161 N ALA L 13 9.238 3.640 36.181 1.00 0.00 N +ATOM 162 CA ALA L 13 8.183 2.759 36.652 1.00 0.00 C +ATOM 163 C ALA L 13 6.891 2.951 35.886 1.00 0.00 C +ATOM 164 O ALA L 13 6.594 4.051 35.426 1.00 0.00 O +ATOM 165 CB ALA L 13 7.906 3.025 38.122 1.00 0.00 C +ATOM 166 H ALA L 13 9.016 4.470 36.134 1.00 0.00 H +ATOM 167 HA ALA L 13 8.493 1.850 36.514 1.00 0.00 H +ATOM 168 HB1 ALA L 13 7.201 2.434 38.431 1.00 0.00 H +ATOM 169 HB2 ALA L 13 8.712 2.864 38.638 1.00 0.00 H +ATOM 170 HB3 ALA L 13 7.628 3.947 38.237 1.00 0.00 H +ATOM 171 N SER L 14 6.112 1.877 35.746 1.00 0.00 N +ATOM 172 CA SER L 14 4.830 1.915 35.062 1.00 0.00 C +ATOM 173 C SER L 14 3.812 2.883 35.633 1.00 0.00 C +ATOM 174 O SER L 14 3.900 3.337 36.776 1.00 0.00 O +ATOM 175 CB SER L 14 4.219 0.541 35.079 1.00 0.00 C +ATOM 176 OG SER L 14 5.063 -0.371 34.401 1.00 0.00 O +ATOM 177 H SER L 14 6.320 1.100 36.051 1.00 0.00 H +ATOM 178 HA SER L 14 5.034 2.229 34.167 1.00 0.00 H +ATOM 179 HB2 SER L 14 4.084 0.250 35.994 1.00 0.00 H +ATOM 180 HB3 SER L 14 3.346 0.561 34.656 1.00 0.00 H +ATOM 181 HG SER L 14 4.717 -1.136 34.415 1.00 0.00 H +ATOM 182 N LEU L 15 2.832 3.203 34.791 1.00 0.00 N +ATOM 183 CA LEU L 15 1.702 4.010 35.201 1.00 0.00 C +ATOM 184 C LEU L 15 0.810 3.085 36.033 1.00 0.00 C +ATOM 185 O LEU L 15 0.505 1.967 35.602 1.00 0.00 O +ATOM 186 CB LEU L 15 0.995 4.502 33.945 1.00 0.00 C +ATOM 187 CG LEU L 15 -0.250 5.357 34.088 1.00 0.00 C +ATOM 188 CD1 LEU L 15 0.121 6.666 34.750 1.00 0.00 C +ATOM 189 CD2 LEU L 15 -0.860 5.615 32.722 1.00 0.00 C +ATOM 190 H LEU L 15 2.809 2.956 33.968 1.00 0.00 H +ATOM 191 HA LEU L 15 1.949 4.788 35.725 1.00 0.00 H +ATOM 192 HB2 LEU L 15 1.639 5.008 33.426 1.00 0.00 H +ATOM 193 HB3 LEU L 15 0.756 3.723 33.419 1.00 0.00 H +ATOM 194 HG LEU L 15 -0.903 4.893 34.635 1.00 0.00 H +ATOM 195 HD11 LEU L 15 -0.672 7.217 34.844 1.00 0.00 H +ATOM 196 HD12 LEU L 15 0.498 6.490 35.626 1.00 0.00 H +ATOM 197 HD13 LEU L 15 0.775 7.131 34.205 1.00 0.00 H +ATOM 198 HD21 LEU L 15 -1.655 6.162 32.821 1.00 0.00 H +ATOM 199 HD22 LEU L 15 -0.217 6.078 32.162 1.00 0.00 H +ATOM 200 HD23 LEU L 15 -1.098 4.770 32.309 1.00 0.00 H +ATOM 201 N GLY L 16 0.430 3.497 37.250 1.00 0.00 N +ATOM 202 CA GLY L 16 -0.406 2.675 38.116 1.00 0.00 C +ATOM 203 C GLY L 16 0.388 1.620 38.889 1.00 0.00 C +ATOM 204 O GLY L 16 -0.189 0.759 39.563 1.00 0.00 O +ATOM 205 H GLY L 16 0.651 4.256 37.589 1.00 0.00 H +ATOM 206 HA2 GLY L 16 -0.872 3.247 38.746 1.00 0.00 H +ATOM 207 HA3 GLY L 16 -1.083 2.234 37.579 1.00 0.00 H +ATOM 208 N GLY L 17 1.726 1.711 38.811 1.00 0.00 N +ATOM 209 CA GLY L 17 2.625 0.763 39.448 1.00 0.00 C +ATOM 210 C GLY L 17 3.269 1.308 40.706 1.00 0.00 C +ATOM 211 O GLY L 17 2.898 2.357 41.224 1.00 0.00 O +ATOM 212 H GLY L 17 2.131 2.335 38.380 1.00 0.00 H +ATOM 213 HA2 GLY L 17 2.133 -0.044 39.666 1.00 0.00 H +ATOM 214 HA3 GLY L 17 3.319 0.511 38.819 1.00 0.00 H +ATOM 215 N LYS L 18 4.281 0.593 41.188 1.00 0.00 N +ATOM 216 CA LYS L 18 4.958 0.961 42.418 1.00 0.00 C +ATOM 217 C LYS L 18 6.461 1.222 42.244 1.00 0.00 C +ATOM 218 O LYS L 18 7.109 0.852 41.260 1.00 0.00 O +ATOM 219 CB LYS L 18 4.703 -0.160 43.439 1.00 0.00 C +ATOM 220 CG LYS L 18 5.002 0.181 44.904 1.00 0.00 C +ATOM 221 CD LYS L 18 4.754 -1.010 45.813 1.00 0.00 C +ATOM 222 CE LYS L 18 5.082 -0.667 47.255 1.00 0.00 C +ATOM 223 NZ LYS L 18 4.841 -1.834 48.077 1.00 0.00 N +ATOM 224 H LYS L 18 4.591 -0.115 40.811 1.00 0.00 H +ATOM 225 HA LYS L 18 4.597 1.807 42.727 1.00 0.00 H +ATOM 226 HB2 LYS L 18 3.773 -0.429 43.372 1.00 0.00 H +ATOM 227 HB3 LYS L 18 5.239 -0.929 43.189 1.00 0.00 H +ATOM 228 HG2 LYS L 18 5.925 0.468 44.989 1.00 0.00 H +ATOM 229 HG3 LYS L 18 4.446 0.925 45.184 1.00 0.00 H +ATOM 230 HD2 LYS L 18 3.827 -1.286 45.745 1.00 0.00 H +ATOM 231 HD3 LYS L 18 5.296 -1.761 45.524 1.00 0.00 H +ATOM 232 HE2 LYS L 18 6.008 -0.387 47.332 1.00 0.00 H +ATOM 233 HE3 LYS L 18 4.535 0.075 47.557 1.00 0.00 H +ATOM 234 HZ1 LYS L 18 4.645 -1.578 48.906 1.00 0.00 H +ATOM 235 HZ2 LYS L 18 4.160 -2.298 47.741 1.00 0.00 H +ATOM 236 HZ3 LYS L 18 5.570 -2.344 48.089 1.00 0.00 H +ATOM 237 N VAL L 19 6.991 1.906 43.262 1.00 0.00 N +ATOM 238 CA VAL L 19 8.376 2.337 43.354 1.00 0.00 C +ATOM 239 C VAL L 19 8.831 2.362 44.812 1.00 0.00 C +ATOM 240 O VAL L 19 8.093 2.784 45.698 1.00 0.00 O +ATOM 241 CB VAL L 19 8.495 3.751 42.655 1.00 0.00 C +ATOM 242 CG1 VAL L 19 7.333 4.643 43.028 1.00 0.00 C +ATOM 243 CG2 VAL L 19 9.713 4.515 43.136 1.00 0.00 C +ATOM 244 H VAL L 19 6.526 2.139 43.947 1.00 0.00 H +ATOM 245 HA VAL L 19 8.964 1.715 42.898 1.00 0.00 H +ATOM 246 HB VAL L 19 8.533 3.562 41.704 1.00 0.00 H +ATOM 247 HG11 VAL L 19 7.430 5.502 42.587 1.00 0.00 H +ATOM 248 HG12 VAL L 19 6.503 4.228 42.747 1.00 0.00 H +ATOM 249 HG13 VAL L 19 7.320 4.773 43.989 1.00 0.00 H +ATOM 250 HG21 VAL L 19 9.754 5.374 42.688 1.00 0.00 H +ATOM 251 HG22 VAL L 19 9.651 4.653 44.094 1.00 0.00 H +ATOM 252 HG23 VAL L 19 10.514 4.007 42.934 1.00 0.00 H +ATOM 253 N THR L 20 10.041 1.868 45.082 1.00 0.00 N +ATOM 254 CA THR L 20 10.608 1.937 46.414 1.00 0.00 C +ATOM 255 C THR L 20 12.026 2.503 46.332 1.00 0.00 C +ATOM 256 O THR L 20 12.891 2.059 45.567 1.00 0.00 O +ATOM 257 CB THR L 20 10.641 0.548 47.075 1.00 0.00 C +ATOM 258 OG1 THR L 20 9.333 -0.005 46.978 1.00 0.00 O +ATOM 259 CG2 THR L 20 11.038 0.623 48.552 1.00 0.00 C +ATOM 260 H THR L 20 10.546 1.488 44.499 1.00 0.00 H +ATOM 261 HA THR L 20 10.051 2.517 46.957 1.00 0.00 H +ATOM 262 HB THR L 20 11.302 0.001 46.622 1.00 0.00 H +ATOM 263 HG1 THR L 20 8.787 0.600 46.774 1.00 0.00 H +ATOM 264 HG21 THR L 20 11.047 -0.270 48.931 1.00 0.00 H +ATOM 265 HG22 THR L 20 11.921 1.016 48.630 1.00 0.00 H +ATOM 266 HG23 THR L 20 10.397 1.171 49.032 1.00 0.00 H +ATOM 267 N ILE L 21 12.212 3.563 47.123 1.00 0.00 N +ATOM 268 CA ILE L 21 13.481 4.256 47.260 1.00 0.00 C +ATOM 269 C ILE L 21 14.000 3.992 48.670 1.00 0.00 C +ATOM 270 O ILE L 21 13.263 4.036 49.655 1.00 0.00 O +ATOM 271 CB ILE L 21 13.275 5.784 47.018 1.00 0.00 C +ATOM 272 CG1 ILE L 21 12.789 6.052 45.593 1.00 0.00 C +ATOM 273 CG2 ILE L 21 14.596 6.513 47.246 1.00 0.00 C +ATOM 274 CD1 ILE L 21 12.207 7.459 45.356 1.00 0.00 C +ATOM 275 H ILE L 21 11.584 3.902 47.604 1.00 0.00 H +ATOM 276 HA ILE L 21 14.124 3.938 46.607 1.00 0.00 H +ATOM 277 HB ILE L 21 12.603 6.106 47.638 1.00 0.00 H +ATOM 278 HG12 ILE L 21 13.530 5.916 44.982 1.00 0.00 H +ATOM 279 HG13 ILE L 21 12.112 5.395 45.368 1.00 0.00 H +ATOM 280 HG21 ILE L 21 14.471 7.463 47.096 1.00 0.00 H +ATOM 281 HG22 ILE L 21 14.894 6.366 48.157 1.00 0.00 H +ATOM 282 HG23 ILE L 21 15.264 6.174 46.629 1.00 0.00 H +ATOM 283 HD11 ILE L 21 11.925 7.541 44.431 1.00 0.00 H +ATOM 284 HD12 ILE L 21 11.444 7.596 45.939 1.00 0.00 H +ATOM 285 HD13 ILE L 21 12.885 8.126 45.548 1.00 0.00 H +ATOM 286 N THR L 22 15.295 3.689 48.755 1.00 0.00 N +ATOM 287 CA THR L 22 15.940 3.463 50.031 1.00 0.00 C +ATOM 288 C THR L 22 16.979 4.520 50.386 1.00 0.00 C +ATOM 289 O THR L 22 17.615 5.132 49.531 1.00 0.00 O +ATOM 290 CB THR L 22 16.616 2.057 50.052 1.00 0.00 C +ATOM 291 OG1 THR L 22 17.612 2.012 49.041 1.00 0.00 O +ATOM 292 CG2 THR L 22 15.602 0.953 49.841 1.00 0.00 C +ATOM 293 H THR L 22 15.816 3.611 48.075 1.00 0.00 H +ATOM 294 HA THR L 22 15.237 3.517 50.698 1.00 0.00 H +ATOM 295 HB THR L 22 17.020 1.916 50.922 1.00 0.00 H +ATOM 296 HG1 THR L 22 17.466 2.617 48.476 1.00 0.00 H +ATOM 297 HG21 THR L 22 16.051 0.093 49.859 1.00 0.00 H +ATOM 298 HG22 THR L 22 14.937 0.985 50.546 1.00 0.00 H +ATOM 299 HG23 THR L 22 15.167 1.072 48.982 1.00 0.00 H +ATOM 300 N CYS L 23 17.073 4.785 51.690 1.00 0.00 N +ATOM 301 CA CYS L 23 18.138 5.590 52.269 1.00 0.00 C +ATOM 302 C CYS L 23 18.727 4.846 53.460 1.00 0.00 C +ATOM 303 O CYS L 23 18.033 4.202 54.248 1.00 0.00 O +ATOM 304 CB CYS L 23 17.628 6.947 52.733 1.00 0.00 C +ATOM 305 SG CYS L 23 17.740 8.101 51.349 1.00 0.00 S +ATOM 306 H CYS L 23 16.508 4.495 52.269 1.00 0.00 H +ATOM 307 HA CYS L 23 18.811 5.739 51.587 1.00 0.00 H +ATOM 308 HB2 CYS L 23 16.711 6.876 53.040 1.00 0.00 H +ATOM 309 HB3 CYS L 23 18.154 7.267 53.483 1.00 0.00 H +ATOM 310 N LYS L 24 20.053 4.919 53.528 1.00 0.00 N +ATOM 311 CA LYS L 24 20.837 4.275 54.561 1.00 0.00 C +ATOM 312 C LYS L 24 21.740 5.310 55.223 1.00 0.00 C +ATOM 313 O LYS L 24 22.719 5.805 54.657 1.00 0.00 O +ATOM 314 CB LYS L 24 21.668 3.157 53.929 1.00 0.00 C +ATOM 315 CG LYS L 24 22.816 2.564 54.762 1.00 0.00 C +ATOM 316 CD LYS L 24 22.418 1.424 55.677 1.00 0.00 C +ATOM 317 CE LYS L 24 23.041 0.149 55.140 1.00 0.00 C +ATOM 318 NZ LYS L 24 22.606 -1.004 55.905 1.00 0.00 N +ATOM 319 H LYS L 24 20.528 5.356 52.959 1.00 0.00 H +ATOM 320 HA LYS L 24 20.257 3.891 55.237 1.00 0.00 H +ATOM 321 HB2 LYS L 24 21.066 2.434 53.693 1.00 0.00 H +ATOM 322 HB3 LYS L 24 22.043 3.495 53.101 1.00 0.00 H +ATOM 323 HG2 LYS L 24 23.508 2.251 54.158 1.00 0.00 H +ATOM 324 HG3 LYS L 24 23.207 3.271 55.299 1.00 0.00 H +ATOM 325 HD2 LYS L 24 22.722 1.594 56.582 1.00 0.00 H +ATOM 326 HD3 LYS L 24 21.452 1.340 55.713 1.00 0.00 H +ATOM 327 HE2 LYS L 24 22.798 0.034 54.208 1.00 0.00 H +ATOM 328 HE3 LYS L 24 24.008 0.218 55.174 1.00 0.00 H +ATOM 329 HZ1 LYS L 24 23.306 -1.370 56.315 1.00 0.00 H +ATOM 330 HZ2 LYS L 24 22.007 -0.749 56.512 1.00 0.00 H +ATOM 331 HZ3 LYS L 24 22.238 -1.602 55.358 1.00 0.00 H +ATOM 332 N ALA L 25 21.365 5.638 56.457 1.00 0.00 N +ATOM 333 CA ALA L 25 22.138 6.535 57.295 1.00 0.00 C +ATOM 334 C ALA L 25 23.428 5.891 57.780 1.00 0.00 C +ATOM 335 O ALA L 25 23.501 4.672 57.927 1.00 0.00 O +ATOM 336 CB ALA L 25 21.336 6.934 58.515 1.00 0.00 C +ATOM 337 H ALA L 25 20.649 5.342 56.830 1.00 0.00 H +ATOM 338 HA ALA L 25 22.352 7.309 56.751 1.00 0.00 H +ATOM 339 HB1 ALA L 25 21.863 7.533 59.067 1.00 0.00 H +ATOM 340 HB2 ALA L 25 20.523 7.383 58.235 1.00 0.00 H +ATOM 341 HB3 ALA L 25 21.107 6.142 59.026 1.00 0.00 H +ATOM 342 N SER L 26 24.454 6.708 58.026 1.00 0.00 N +ATOM 343 CA SER L 26 25.727 6.220 58.542 1.00 0.00 C +ATOM 344 C SER L 26 25.714 5.848 60.035 1.00 0.00 C +ATOM 345 O SER L 26 26.526 5.041 60.491 1.00 0.00 O +ATOM 346 CB SER L 26 26.790 7.289 58.256 1.00 0.00 C +ATOM 347 OG SER L 26 26.331 8.569 58.659 1.00 0.00 O +ATOM 348 H SER L 26 24.428 7.558 57.898 1.00 0.00 H +ATOM 349 HA SER L 26 25.927 5.386 58.088 1.00 0.00 H +ATOM 350 HB2 SER L 26 27.610 7.071 58.726 1.00 0.00 H +ATOM 351 HB3 SER L 26 27.000 7.298 57.309 1.00 0.00 H +ATOM 352 HG SER L 26 26.878 8.905 59.201 1.00 0.00 H +ATOM 353 N GLN L 27 24.773 6.434 60.793 1.00 0.00 N +ATOM 354 CA GLN L 27 24.594 6.224 62.234 1.00 0.00 C +ATOM 355 C GLN L 27 23.103 6.031 62.535 1.00 0.00 C +ATOM 356 O GLN L 27 22.297 6.258 61.626 1.00 0.00 O +ATOM 357 CB GLN L 27 25.098 7.447 63.003 1.00 0.00 C +ATOM 358 CG GLN L 27 26.582 7.752 62.830 1.00 0.00 C +ATOM 359 CD GLN L 27 26.984 9.147 63.274 1.00 0.00 C +ATOM 360 OE1 GLN L 27 26.360 9.763 64.137 1.00 0.00 O +ATOM 361 NE2 GLN L 27 28.048 9.684 62.684 1.00 0.00 N +ATOM 362 H GLN L 27 24.201 6.986 60.465 1.00 0.00 H +ATOM 363 HA GLN L 27 25.095 5.439 62.506 1.00 0.00 H +ATOM 364 HB2 GLN L 27 24.588 8.222 62.721 1.00 0.00 H +ATOM 365 HB3 GLN L 27 24.917 7.316 63.947 1.00 0.00 H +ATOM 366 HG2 GLN L 27 27.097 7.102 63.333 1.00 0.00 H +ATOM 367 HG3 GLN L 27 26.819 7.640 61.896 1.00 0.00 H +ATOM 368 HE21 GLN L 27 28.475 9.242 62.082 1.00 0.00 H +ATOM 369 HE22 GLN L 27 28.309 10.473 62.904 1.00 0.00 H +ATOM 370 N ASP L 28 22.654 5.610 63.740 1.00 0.00 N +ATOM 371 CA ASP L 28 21.218 5.556 64.042 1.00 0.00 C +ATOM 372 C ASP L 28 20.762 7.012 64.041 1.00 0.00 C +ATOM 373 O ASP L 28 21.398 7.891 64.635 1.00 0.00 O +ATOM 374 CB ASP L 28 20.926 4.921 65.437 1.00 0.00 C +ATOM 375 CG ASP L 28 19.454 4.724 65.873 1.00 0.00 C +ATOM 376 OD1 ASP L 28 18.537 4.968 65.094 1.00 0.00 O +ATOM 377 OD2 ASP L 28 19.201 4.331 67.018 1.00 0.00 O +ATOM 378 H ASP L 28 23.165 5.356 64.384 1.00 0.00 H +ATOM 379 HA ASP L 28 20.754 5.005 63.393 1.00 0.00 H +ATOM 380 HB2 ASP L 28 21.358 4.053 65.461 1.00 0.00 H +ATOM 381 HB3 ASP L 28 21.360 5.472 66.107 1.00 0.00 H +ATOM 382 N ILE L 29 19.728 7.279 63.238 1.00 0.00 N +ATOM 383 CA ILE L 29 19.170 8.621 63.179 1.00 0.00 C +ATOM 384 C ILE L 29 17.795 8.681 63.838 1.00 0.00 C +ATOM 385 O ILE L 29 17.066 9.660 63.687 1.00 0.00 O +ATOM 386 CB ILE L 29 19.049 9.162 61.709 1.00 0.00 C +ATOM 387 CG1 ILE L 29 18.300 8.209 60.808 1.00 0.00 C +ATOM 388 CG2 ILE L 29 20.450 9.428 61.183 1.00 0.00 C +ATOM 389 CD1 ILE L 29 17.712 8.932 59.587 1.00 0.00 C +ATOM 390 H ILE L 29 19.344 6.703 62.728 1.00 0.00 H +ATOM 391 HA ILE L 29 19.792 9.185 63.664 1.00 0.00 H +ATOM 392 HB ILE L 29 18.533 9.983 61.716 1.00 0.00 H +ATOM 393 HG12 ILE L 29 18.898 7.505 60.512 1.00 0.00 H +ATOM 394 HG13 ILE L 29 17.586 7.783 61.308 1.00 0.00 H +ATOM 395 HG21 ILE L 29 20.396 9.763 60.274 1.00 0.00 H +ATOM 396 HG22 ILE L 29 20.887 10.087 61.745 1.00 0.00 H +ATOM 397 HG23 ILE L 29 20.962 8.604 61.193 1.00 0.00 H +ATOM 398 HD11 ILE L 29 17.239 8.294 59.030 1.00 0.00 H +ATOM 399 HD12 ILE L 29 17.097 9.621 59.884 1.00 0.00 H +ATOM 400 HD13 ILE L 29 18.429 9.338 59.075 1.00 0.00 H +ATOM 401 N LYS L 30 17.419 7.601 64.546 1.00 0.00 N +ATOM 402 CA LYS L 30 16.234 7.514 65.406 1.00 0.00 C +ATOM 403 C LYS L 30 14.896 7.954 64.825 1.00 0.00 C +ATOM 404 O LYS L 30 14.104 8.655 65.461 1.00 0.00 O +ATOM 405 CB LYS L 30 16.480 8.317 66.705 1.00 0.00 C +ATOM 406 CG LYS L 30 17.381 7.736 67.781 1.00 0.00 C +ATOM 407 CD LYS L 30 18.850 7.959 67.516 1.00 0.00 C +ATOM 408 CE LYS L 30 19.628 7.617 68.778 1.00 0.00 C +ATOM 409 NZ LYS L 30 20.791 6.818 68.449 1.00 0.00 N +ATOM 410 H LYS L 30 17.871 6.870 64.534 1.00 0.00 H +ATOM 411 HA LYS L 30 16.136 6.559 65.547 1.00 0.00 H +ATOM 412 HB2 LYS L 30 16.848 9.177 66.450 1.00 0.00 H +ATOM 413 HB3 LYS L 30 15.615 8.487 67.110 1.00 0.00 H +ATOM 414 HG2 LYS L 30 17.150 8.132 68.636 1.00 0.00 H +ATOM 415 HG3 LYS L 30 17.213 6.783 67.855 1.00 0.00 H +ATOM 416 HD2 LYS L 30 19.147 7.405 66.777 1.00 0.00 H +ATOM 417 HD3 LYS L 30 19.010 8.881 67.261 1.00 0.00 H +ATOM 418 HE2 LYS L 30 19.904 8.432 69.227 1.00 0.00 H +ATOM 419 HE3 LYS L 30 19.058 7.132 69.395 1.00 0.00 H +ATOM 420 HZ1 LYS L 30 21.300 6.721 69.173 1.00 0.00 H +ATOM 421 HZ2 LYS L 30 20.530 6.017 68.162 1.00 0.00 H +ATOM 422 HZ3 LYS L 30 21.259 7.224 67.810 1.00 0.00 H +ATOM 423 N LYS L 31 14.666 7.524 63.579 1.00 0.00 N +ATOM 424 CA LYS L 31 13.480 7.825 62.777 1.00 0.00 C +ATOM 425 C LYS L 31 13.302 9.275 62.351 1.00 0.00 C +ATOM 426 O LYS L 31 12.273 9.631 61.777 1.00 0.00 O +ATOM 427 CB LYS L 31 12.194 7.373 63.505 1.00 0.00 C +ATOM 428 CG LYS L 31 12.092 5.866 63.662 1.00 0.00 C +ATOM 429 CD LYS L 31 10.681 5.508 64.043 1.00 0.00 C +ATOM 430 CE LYS L 31 10.545 4.000 64.092 1.00 0.00 C +ATOM 431 NZ LYS L 31 9.143 3.628 64.119 1.00 0.00 N +ATOM 432 H LYS L 31 15.227 7.024 63.161 1.00 0.00 H +ATOM 433 HA LYS L 31 13.633 7.323 61.961 1.00 0.00 H +ATOM 434 HB2 LYS L 31 12.164 7.786 64.382 1.00 0.00 H +ATOM 435 HB3 LYS L 31 11.422 7.694 63.014 1.00 0.00 H +ATOM 436 HG2 LYS L 31 12.337 5.425 62.833 1.00 0.00 H +ATOM 437 HG3 LYS L 31 12.711 5.557 64.342 1.00 0.00 H +ATOM 438 HD2 LYS L 31 10.460 5.892 64.906 1.00 0.00 H +ATOM 439 HD3 LYS L 31 10.057 5.879 63.400 1.00 0.00 H +ATOM 440 HE2 LYS L 31 10.978 3.604 63.320 1.00 0.00 H +ATOM 441 HE3 LYS L 31 10.995 3.653 64.878 1.00 0.00 H +ATOM 442 HZ1 LYS L 31 9.054 2.786 63.846 1.00 0.00 H +ATOM 443 HZ2 LYS L 31 8.831 3.705 64.949 1.00 0.00 H +ATOM 444 HZ3 LYS L 31 8.683 4.165 63.579 1.00 0.00 H +ATOM 445 N TYR L 32 14.312 10.130 62.578 1.00 0.00 N +ATOM 446 CA TYR L 32 14.247 11.523 62.165 1.00 0.00 C +ATOM 447 C TYR L 32 14.707 11.699 60.715 1.00 0.00 C +ATOM 448 O TYR L 32 15.768 12.240 60.379 1.00 0.00 O +ATOM 449 CB TYR L 32 15.104 12.396 63.109 1.00 0.00 C +ATOM 450 CG TYR L 32 14.485 12.598 64.489 1.00 0.00 C +ATOM 451 CD1 TYR L 32 14.719 11.657 65.495 1.00 0.00 C +ATOM 452 CD2 TYR L 32 13.642 13.690 64.742 1.00 0.00 C +ATOM 453 CE1 TYR L 32 14.126 11.804 66.750 1.00 0.00 C +ATOM 454 CE2 TYR L 32 13.045 13.845 66.000 1.00 0.00 C +ATOM 455 CZ TYR L 32 13.284 12.890 66.995 1.00 0.00 C +ATOM 456 OH TYR L 32 12.685 13.001 68.238 1.00 0.00 O +ATOM 457 H TYR L 32 15.044 9.912 62.973 1.00 0.00 H +ATOM 458 HA TYR L 32 13.322 11.809 62.218 1.00 0.00 H +ATOM 459 HB2 TYR L 32 15.977 11.986 63.212 1.00 0.00 H +ATOM 460 HB3 TYR L 32 15.244 13.263 62.696 1.00 0.00 H +ATOM 461 HD1 TYR L 32 15.273 10.929 65.328 1.00 0.00 H +ATOM 462 HD2 TYR L 32 13.479 14.314 64.072 1.00 0.00 H +ATOM 463 HE1 TYR L 32 14.291 11.181 67.420 1.00 0.00 H +ATOM 464 HE2 TYR L 32 12.495 14.575 66.172 1.00 0.00 H +ATOM 465 HH TYR L 32 12.830 12.303 68.683 1.00 0.00 H +ATOM 466 N ILE L 33 13.829 11.200 59.842 1.00 0.00 N +ATOM 467 CA ILE L 33 14.019 11.296 58.410 1.00 0.00 C +ATOM 468 C ILE L 33 12.763 11.801 57.694 1.00 0.00 C +ATOM 469 O ILE L 33 11.622 11.552 58.083 1.00 0.00 O +ATOM 470 CB ILE L 33 14.457 9.910 57.890 1.00 0.00 C +ATOM 471 CG1 ILE L 33 15.042 10.089 56.487 1.00 0.00 C +ATOM 472 CG2 ILE L 33 13.289 8.925 57.914 1.00 0.00 C +ATOM 473 CD1 ILE L 33 15.466 8.787 55.795 1.00 0.00 C +ATOM 474 H ILE L 33 13.106 10.796 60.073 1.00 0.00 H +ATOM 475 HA ILE L 33 14.708 11.951 58.219 1.00 0.00 H +ATOM 476 HB ILE L 33 15.138 9.531 58.467 1.00 0.00 H +ATOM 477 HG12 ILE L 33 14.385 10.537 55.931 1.00 0.00 H +ATOM 478 HG13 ILE L 33 15.812 10.676 56.544 1.00 0.00 H +ATOM 479 HG21 ILE L 33 13.586 8.063 57.584 1.00 0.00 H +ATOM 480 HG22 ILE L 33 12.965 8.829 58.823 1.00 0.00 H +ATOM 481 HG23 ILE L 33 12.573 9.258 57.350 1.00 0.00 H +ATOM 482 HD11 ILE L 33 15.824 8.989 54.916 1.00 0.00 H +ATOM 483 HD12 ILE L 33 16.146 8.344 56.327 1.00 0.00 H +ATOM 484 HD13 ILE L 33 14.697 8.203 55.704 1.00 0.00 H +ATOM 485 N GLY L 34 13.032 12.558 56.631 1.00 0.00 N +ATOM 486 CA GLY L 34 12.020 13.164 55.791 1.00 0.00 C +ATOM 487 C GLY L 34 12.242 12.853 54.311 1.00 0.00 C +ATOM 488 O GLY L 34 13.341 12.504 53.875 1.00 0.00 O +ATOM 489 H GLY L 34 13.835 12.734 56.377 1.00 0.00 H +ATOM 490 HA2 GLY L 34 11.144 12.845 56.060 1.00 0.00 H +ATOM 491 HA3 GLY L 34 12.024 14.125 55.923 1.00 0.00 H +ATOM 492 N TRP L 35 11.166 12.983 53.529 1.00 0.00 N +ATOM 493 CA TRP L 35 11.168 12.698 52.105 1.00 0.00 C +ATOM 494 C TRP L 35 10.498 13.842 51.367 1.00 0.00 C +ATOM 495 O TRP L 35 9.392 14.283 51.676 1.00 0.00 O +ATOM 496 CB TRP L 35 10.425 11.398 51.824 1.00 0.00 C +ATOM 497 CG TRP L 35 11.118 10.156 52.394 1.00 0.00 C +ATOM 498 CD1 TRP L 35 10.799 9.698 53.649 1.00 0.00 C +ATOM 499 CD2 TRP L 35 12.083 9.385 51.779 1.00 0.00 C +ATOM 500 NE1 TRP L 35 11.550 8.648 53.836 1.00 0.00 N +ATOM 501 CE2 TRP L 35 12.325 8.415 52.765 1.00 0.00 C +ATOM 502 CE3 TRP L 35 12.782 9.336 50.562 1.00 0.00 C +ATOM 503 CZ2 TRP L 35 13.258 7.392 52.554 1.00 0.00 C +ATOM 504 CZ3 TRP L 35 13.713 8.310 50.349 1.00 0.00 C +ATOM 505 CH2 TRP L 35 13.952 7.347 51.338 1.00 0.00 C +ATOM 506 H TRP L 35 10.402 13.245 53.825 1.00 0.00 H +ATOM 507 HA TRP L 35 12.084 12.603 51.800 1.00 0.00 H +ATOM 508 HB2 TRP L 35 9.531 11.459 52.196 1.00 0.00 H +ATOM 509 HB3 TRP L 35 10.327 11.292 50.865 1.00 0.00 H +ATOM 510 HD1 TRP L 35 10.179 10.060 54.240 1.00 0.00 H +ATOM 511 HE1 TRP L 35 11.549 8.169 54.550 1.00 0.00 H +ATOM 512 HE3 TRP L 35 12.629 9.977 49.905 1.00 0.00 H +ATOM 513 HZ2 TRP L 35 13.414 6.753 53.211 1.00 0.00 H +ATOM 514 HZ3 TRP L 35 14.176 8.268 49.544 1.00 0.00 H +ATOM 515 HH2 TRP L 35 14.575 6.674 51.186 1.00 0.00 H +ATOM 516 N TYR L 36 11.256 14.344 50.394 1.00 0.00 N +ATOM 517 CA TYR L 36 10.893 15.469 49.549 1.00 0.00 C +ATOM 518 C TYR L 36 10.715 15.118 48.075 1.00 0.00 C +ATOM 519 O TYR L 36 11.365 14.235 47.514 1.00 0.00 O +ATOM 520 CB TYR L 36 11.957 16.560 49.629 1.00 0.00 C +ATOM 521 CG TYR L 36 11.952 17.427 50.882 1.00 0.00 C +ATOM 522 CD1 TYR L 36 12.630 17.038 52.046 1.00 0.00 C +ATOM 523 CD2 TYR L 36 11.280 18.650 50.839 1.00 0.00 C +ATOM 524 CE1 TYR L 36 12.636 17.880 53.159 1.00 0.00 C +ATOM 525 CE2 TYR L 36 11.289 19.492 51.950 1.00 0.00 C +ATOM 526 CZ TYR L 36 11.965 19.101 53.103 1.00 0.00 C +ATOM 527 OH TYR L 36 11.960 19.942 54.195 1.00 0.00 O +ATOM 528 H TYR L 36 12.030 14.021 50.203 1.00 0.00 H +ATOM 529 HA TYR L 36 10.036 15.768 49.892 1.00 0.00 H +ATOM 530 HB2 TYR L 36 12.828 16.140 49.554 1.00 0.00 H +ATOM 531 HB3 TYR L 36 11.855 17.140 48.858 1.00 0.00 H +ATOM 532 HD1 TYR L 36 13.074 16.222 52.076 1.00 0.00 H +ATOM 533 HD2 TYR L 36 10.826 18.903 50.068 1.00 0.00 H +ATOM 534 HE1 TYR L 36 13.085 17.628 53.934 1.00 0.00 H +ATOM 535 HE2 TYR L 36 10.846 20.309 51.921 1.00 0.00 H +ATOM 536 HH TYR L 36 11.232 20.359 54.224 1.00 0.00 H +ATOM 537 N GLN L 37 9.811 15.871 47.453 1.00 0.00 N +ATOM 538 CA GLN L 37 9.516 15.766 46.043 1.00 0.00 C +ATOM 539 C GLN L 37 9.981 17.061 45.383 1.00 0.00 C +ATOM 540 O GLN L 37 9.491 18.152 45.688 1.00 0.00 O +ATOM 541 CB GLN L 37 8.024 15.581 45.875 1.00 0.00 C +ATOM 542 CG GLN L 37 7.577 15.467 44.434 1.00 0.00 C +ATOM 543 CD GLN L 37 6.089 15.214 44.310 1.00 0.00 C +ATOM 544 OE1 GLN L 37 5.631 14.154 43.874 1.00 0.00 O +ATOM 545 NE2 GLN L 37 5.317 16.220 44.695 1.00 0.00 N +ATOM 546 H GLN L 37 9.344 16.470 47.857 1.00 0.00 H +ATOM 547 HA GLN L 37 9.967 15.011 45.634 1.00 0.00 H +ATOM 548 HB2 GLN L 37 7.750 14.783 46.353 1.00 0.00 H +ATOM 549 HB3 GLN L 37 7.566 16.330 46.288 1.00 0.00 H +ATOM 550 HG2 GLN L 37 7.804 16.283 43.962 1.00 0.00 H +ATOM 551 HG3 GLN L 37 8.062 14.746 44.003 1.00 0.00 H +ATOM 552 HE21 GLN L 37 5.672 16.944 44.994 1.00 0.00 H +ATOM 553 HE22 GLN L 37 4.461 16.149 44.646 1.00 0.00 H +ATOM 554 N HIS L 38 10.935 16.962 44.457 1.00 0.00 N +ATOM 555 CA HIS L 38 11.434 18.146 43.780 1.00 0.00 C +ATOM 556 C HIS L 38 11.078 18.121 42.295 1.00 0.00 C +ATOM 557 O HIS L 38 11.654 17.385 41.491 1.00 0.00 O +ATOM 558 CB HIS L 38 12.946 18.203 43.991 1.00 0.00 C +ATOM 559 CG HIS L 38 13.605 19.542 43.701 1.00 0.00 C +ATOM 560 ND1 HIS L 38 14.906 19.739 43.560 1.00 0.00 N +ATOM 561 CD2 HIS L 38 12.980 20.757 43.544 1.00 0.00 C +ATOM 562 CE1 HIS L 38 15.097 21.015 43.325 1.00 0.00 C +ATOM 563 NE2 HIS L 38 13.934 21.615 43.317 1.00 0.00 N +ATOM 564 H HIS L 38 11.301 16.223 44.211 1.00 0.00 H +ATOM 565 HA HIS L 38 11.020 18.942 44.149 1.00 0.00 H +ATOM 566 HB2 HIS L 38 13.136 17.960 44.911 1.00 0.00 H +ATOM 567 HB3 HIS L 38 13.360 17.530 43.429 1.00 0.00 H +ATOM 568 HD1 HIS L 38 15.518 19.137 43.613 1.00 0.00 H +ATOM 569 HD2 HIS L 38 12.067 20.930 43.590 1.00 0.00 H +ATOM 570 HE1 HIS L 38 15.920 21.425 43.187 1.00 0.00 H +ATOM 571 HE2 HIS L 38 13.816 22.456 43.181 1.00 0.00 H +ATOM 572 N LYS L 39 10.071 18.917 41.928 1.00 0.00 N +ATOM 573 CA LYS L 39 9.708 19.057 40.531 1.00 0.00 C +ATOM 574 C LYS L 39 10.490 20.211 39.947 1.00 0.00 C +ATOM 575 O LYS L 39 10.698 21.211 40.634 1.00 0.00 O +ATOM 576 CB LYS L 39 8.237 19.335 40.379 1.00 0.00 C +ATOM 577 CG LYS L 39 7.492 18.059 40.597 1.00 0.00 C +ATOM 578 CD LYS L 39 6.019 18.351 40.592 1.00 0.00 C +ATOM 579 CE LYS L 39 5.351 17.055 40.970 1.00 0.00 C +ATOM 580 NZ LYS L 39 3.913 17.216 41.009 1.00 0.00 N +ATOM 581 H LYS L 39 9.593 19.379 42.474 1.00 0.00 H +ATOM 582 HA LYS L 39 9.912 18.229 40.068 1.00 0.00 H +ATOM 583 HB2 LYS L 39 7.952 20.006 41.019 1.00 0.00 H +ATOM 584 HB3 LYS L 39 8.050 19.689 39.495 1.00 0.00 H +ATOM 585 HG2 LYS L 39 7.710 17.420 39.901 1.00 0.00 H +ATOM 586 HG3 LYS L 39 7.752 17.658 41.441 1.00 0.00 H +ATOM 587 HD2 LYS L 39 5.800 19.054 41.224 1.00 0.00 H +ATOM 588 HD3 LYS L 39 5.726 18.653 39.718 1.00 0.00 H +ATOM 589 HE2 LYS L 39 5.587 16.365 40.330 1.00 0.00 H +ATOM 590 HE3 LYS L 39 5.672 16.760 41.837 1.00 0.00 H +ATOM 591 HZ1 LYS L 39 3.525 16.521 40.610 1.00 0.00 H +ATOM 592 HZ2 LYS L 39 3.642 17.260 41.856 1.00 0.00 H +ATOM 593 HZ3 LYS L 39 3.686 17.965 40.586 1.00 0.00 H +ATOM 594 N PRO L 40 10.985 20.090 38.710 1.00 0.00 N +ATOM 595 CA PRO L 40 11.689 21.149 37.988 1.00 0.00 C +ATOM 596 C PRO L 40 11.093 22.554 38.029 1.00 0.00 C +ATOM 597 O PRO L 40 9.914 22.782 37.739 1.00 0.00 O +ATOM 598 CB PRO L 40 11.818 20.599 36.570 1.00 0.00 C +ATOM 599 CG PRO L 40 11.247 19.198 36.588 1.00 0.00 C +ATOM 600 CD PRO L 40 11.248 18.814 38.059 1.00 0.00 C +ATOM 601 HA PRO L 40 12.536 21.326 38.427 1.00 0.00 H +ATOM 602 HB2 PRO L 40 11.337 21.158 35.940 1.00 0.00 H +ATOM 603 HB3 PRO L 40 12.746 20.588 36.289 1.00 0.00 H +ATOM 604 HG2 PRO L 40 10.351 19.176 36.216 1.00 0.00 H +ATOM 605 HG3 PRO L 40 11.788 18.588 36.062 1.00 0.00 H +ATOM 606 HD2 PRO L 40 10.565 18.156 38.262 1.00 0.00 H +ATOM 607 HD3 PRO L 40 12.098 18.435 38.334 1.00 0.00 H +ATOM 608 N GLY L 41 11.952 23.481 38.475 1.00 0.00 N +ATOM 609 CA GLY L 41 11.596 24.880 38.629 1.00 0.00 C +ATOM 610 C GLY L 41 10.450 25.112 39.618 1.00 0.00 C +ATOM 611 O GLY L 41 9.678 26.062 39.454 1.00 0.00 O +ATOM 612 H GLY L 41 12.764 23.304 38.696 1.00 0.00 H +ATOM 613 HA2 GLY L 41 12.376 25.374 38.927 1.00 0.00 H +ATOM 614 HA3 GLY L 41 11.345 25.240 37.764 1.00 0.00 H +ATOM 615 N LYS L 42 10.304 24.250 40.636 1.00 0.00 N +ATOM 616 CA LYS L 42 9.246 24.393 41.619 1.00 0.00 C +ATOM 617 C LYS L 42 9.722 24.105 43.038 1.00 0.00 C +ATOM 618 O LYS L 42 10.914 24.088 43.331 1.00 0.00 O +ATOM 619 CB LYS L 42 8.094 23.448 41.281 1.00 0.00 C +ATOM 620 CG LYS L 42 7.144 23.761 40.145 1.00 0.00 C +ATOM 621 CD LYS L 42 6.021 22.782 40.391 1.00 0.00 C +ATOM 622 CE LYS L 42 5.290 22.458 39.115 1.00 0.00 C +ATOM 623 NZ LYS L 42 4.265 21.466 39.385 1.00 0.00 N +ATOM 624 H LYS L 42 10.818 23.573 40.766 1.00 0.00 H +ATOM 625 HA LYS L 42 8.953 25.317 41.586 1.00 0.00 H +ATOM 626 HB2 LYS L 42 8.483 22.579 41.096 1.00 0.00 H +ATOM 627 HB3 LYS L 42 7.558 23.354 42.084 1.00 0.00 H +ATOM 628 HG2 LYS L 42 6.836 24.680 40.173 1.00 0.00 H +ATOM 629 HG3 LYS L 42 7.559 23.627 39.278 1.00 0.00 H +ATOM 630 HD2 LYS L 42 6.378 21.967 40.778 1.00 0.00 H +ATOM 631 HD3 LYS L 42 5.400 23.154 41.037 1.00 0.00 H +ATOM 632 HE2 LYS L 42 4.888 23.261 38.748 1.00 0.00 H +ATOM 633 HE3 LYS L 42 5.912 22.122 38.450 1.00 0.00 H +ATOM 634 HZ1 LYS L 42 3.689 21.442 38.707 1.00 0.00 H +ATOM 635 HZ2 LYS L 42 4.643 20.666 39.481 1.00 0.00 H +ATOM 636 HZ3 LYS L 42 3.833 21.681 40.133 1.00 0.00 H +ATOM 637 N GLN L 43 8.742 23.836 43.901 1.00 0.00 N +ATOM 638 CA GLN L 43 8.863 23.506 45.311 1.00 0.00 C +ATOM 639 C GLN L 43 9.606 22.175 45.455 1.00 0.00 C +ATOM 640 O GLN L 43 9.238 21.182 44.816 1.00 0.00 O +ATOM 641 CB GLN L 43 7.399 23.453 45.897 1.00 0.00 C +ATOM 642 CG GLN L 43 6.425 22.412 45.256 1.00 0.00 C +ATOM 643 CD GLN L 43 4.965 22.808 45.002 1.00 0.00 C +ATOM 644 OE1 GLN L 43 4.525 23.923 45.275 1.00 0.00 O +ATOM 645 NE2 GLN L 43 4.161 21.909 44.425 1.00 0.00 N +ATOM 646 H GLN L 43 7.920 23.844 43.649 1.00 0.00 H +ATOM 647 HA GLN L 43 9.376 24.165 45.804 1.00 0.00 H +ATOM 648 HB2 GLN L 43 7.459 23.267 46.847 1.00 0.00 H +ATOM 649 HB3 GLN L 43 7.004 24.334 45.805 1.00 0.00 H +ATOM 650 HG2 GLN L 43 6.806 22.141 44.406 1.00 0.00 H +ATOM 651 HG3 GLN L 43 6.419 21.628 45.827 1.00 0.00 H +ATOM 652 HE21 GLN L 43 4.460 21.127 44.231 1.00 0.00 H +ATOM 653 HE22 GLN L 43 3.344 22.113 44.248 1.00 0.00 H +ATOM 654 N PRO L 44 10.686 22.095 46.250 1.00 0.00 N +ATOM 655 CA PRO L 44 10.947 20.916 47.065 1.00 0.00 C +ATOM 656 C PRO L 44 9.788 20.935 48.041 1.00 0.00 C +ATOM 657 O PRO L 44 9.539 21.889 48.776 1.00 0.00 O +ATOM 658 CB PRO L 44 12.288 21.157 47.685 1.00 0.00 C +ATOM 659 CG PRO L 44 12.916 22.198 46.785 1.00 0.00 C +ATOM 660 CD PRO L 44 11.723 23.104 46.442 1.00 0.00 C +ATOM 661 HA PRO L 44 10.989 20.052 46.626 1.00 0.00 H +ATOM 662 HB2 PRO L 44 12.207 21.477 48.597 1.00 0.00 H +ATOM 663 HB3 PRO L 44 12.818 20.345 47.715 1.00 0.00 H +ATOM 664 HG2 PRO L 44 13.622 22.686 47.236 1.00 0.00 H +ATOM 665 HG3 PRO L 44 13.308 21.801 45.992 1.00 0.00 H +ATOM 666 HD2 PRO L 44 11.510 23.723 47.157 1.00 0.00 H +ATOM 667 HD3 PRO L 44 11.877 23.634 45.644 1.00 0.00 H +ATOM 668 N ARG L 45 9.040 19.854 47.929 1.00 0.00 N +ATOM 669 CA ARG L 45 7.799 19.699 48.645 1.00 0.00 C +ATOM 670 C ARG L 45 7.891 18.537 49.611 1.00 0.00 C +ATOM 671 O ARG L 45 8.120 17.406 49.184 1.00 0.00 O +ATOM 672 CB ARG L 45 6.716 19.474 47.616 1.00 0.00 C +ATOM 673 CG ARG L 45 5.345 19.314 48.194 1.00 0.00 C +ATOM 674 CD ARG L 45 4.438 19.035 47.043 1.00 0.00 C +ATOM 675 NE ARG L 45 3.108 18.749 47.532 1.00 0.00 N +ATOM 676 CZ ARG L 45 2.309 17.869 46.924 1.00 0.00 C +ATOM 677 NH1 ARG L 45 2.668 17.186 45.828 1.00 0.00 N +ATOM 678 NH2 ARG L 45 1.110 17.671 47.451 1.00 0.00 N +ATOM 679 H ARG L 45 9.243 19.184 47.429 1.00 0.00 H +ATOM 680 HA ARG L 45 7.599 20.488 49.172 1.00 0.00 H +ATOM 681 HB2 ARG L 45 6.710 20.222 46.998 1.00 0.00 H +ATOM 682 HB3 ARG L 45 6.933 18.682 47.100 1.00 0.00 H +ATOM 683 HG2 ARG L 45 5.323 18.588 48.837 1.00 0.00 H +ATOM 684 HG3 ARG L 45 5.071 20.117 48.664 1.00 0.00 H +ATOM 685 HD2 ARG L 45 4.415 19.798 46.445 1.00 0.00 H +ATOM 686 HD3 ARG L 45 4.773 18.283 46.530 1.00 0.00 H +ATOM 687 HE ARG L 45 2.824 19.157 48.234 1.00 0.00 H +ATOM 688 HH11 ARG L 45 3.447 17.305 45.483 1.00 0.00 H +ATOM 689 HH12 ARG L 45 2.120 16.629 45.470 1.00 0.00 H +ATOM 690 HH21 ARG L 45 0.874 18.102 48.157 1.00 0.00 H +ATOM 691 HH22 ARG L 45 0.567 17.112 47.087 1.00 0.00 H +ATOM 692 N LEU L 46 7.702 18.790 50.909 1.00 0.00 N +ATOM 693 CA LEU L 46 7.749 17.710 51.882 1.00 0.00 C +ATOM 694 C LEU L 46 6.476 16.886 51.821 1.00 0.00 C +ATOM 695 O LEU L 46 5.339 17.358 51.732 1.00 0.00 O +ATOM 696 CB LEU L 46 7.959 18.293 53.279 1.00 0.00 C +ATOM 697 CG LEU L 46 7.969 17.402 54.512 1.00 0.00 C +ATOM 698 CD1 LEU L 46 9.093 16.392 54.492 1.00 0.00 C +ATOM 699 CD2 LEU L 46 8.131 18.318 55.711 1.00 0.00 C +ATOM 700 H LEU L 46 7.548 19.570 51.238 1.00 0.00 H +ATOM 701 HA LEU L 46 8.492 17.122 51.675 1.00 0.00 H +ATOM 702 HB2 LEU L 46 8.806 18.765 53.264 1.00 0.00 H +ATOM 703 HB3 LEU L 46 7.266 18.958 53.416 1.00 0.00 H +ATOM 704 HG LEU L 46 7.144 16.893 54.545 1.00 0.00 H +ATOM 705 HD11 LEU L 46 9.056 15.851 55.296 1.00 0.00 H +ATOM 706 HD12 LEU L 46 9.001 15.821 53.713 1.00 0.00 H +ATOM 707 HD13 LEU L 46 9.944 16.856 54.454 1.00 0.00 H +ATOM 708 HD21 LEU L 46 8.143 17.789 56.524 1.00 0.00 H +ATOM 709 HD22 LEU L 46 8.964 18.809 55.633 1.00 0.00 H +ATOM 710 HD23 LEU L 46 7.390 18.943 55.743 1.00 0.00 H +ATOM 711 N LEU L 47 6.779 15.600 51.792 1.00 0.00 N +ATOM 712 CA LEU L 47 5.780 14.565 51.677 1.00 0.00 C +ATOM 713 C LEU L 47 5.617 13.771 52.950 1.00 0.00 C +ATOM 714 O LEU L 47 4.505 13.476 53.374 1.00 0.00 O +ATOM 715 CB LEU L 47 6.155 13.587 50.582 1.00 0.00 C +ATOM 716 CG LEU L 47 6.416 14.136 49.200 1.00 0.00 C +ATOM 717 CD1 LEU L 47 6.963 13.008 48.363 1.00 0.00 C +ATOM 718 CD2 LEU L 47 5.161 14.769 48.630 1.00 0.00 C +ATOM 719 H LEU L 47 7.585 15.303 51.840 1.00 0.00 H +ATOM 720 HA LEU L 47 4.947 15.020 51.476 1.00 0.00 H +ATOM 721 HB2 LEU L 47 6.951 13.112 50.868 1.00 0.00 H +ATOM 722 HB3 LEU L 47 5.443 12.932 50.512 1.00 0.00 H +ATOM 723 HG LEU L 47 7.072 14.851 49.216 1.00 0.00 H +ATOM 724 HD11 LEU L 47 7.142 13.328 47.465 1.00 0.00 H +ATOM 725 HD12 LEU L 47 7.786 12.680 48.759 1.00 0.00 H +ATOM 726 HD13 LEU L 47 6.314 12.288 48.325 1.00 0.00 H +ATOM 727 HD21 LEU L 47 5.347 15.116 47.743 1.00 0.00 H +ATOM 728 HD22 LEU L 47 4.458 14.102 48.575 1.00 0.00 H +ATOM 729 HD23 LEU L 47 4.874 15.494 49.206 1.00 0.00 H +ATOM 730 N ILE L 48 6.757 13.332 53.490 1.00 0.00 N +ATOM 731 CA ILE L 48 6.793 12.493 54.671 1.00 0.00 C +ATOM 732 C ILE L 48 7.843 12.962 55.673 1.00 0.00 C +ATOM 733 O ILE L 48 8.981 13.222 55.302 1.00 0.00 O +ATOM 734 CB ILE L 48 7.078 11.036 54.223 1.00 0.00 C +ATOM 735 CG1 ILE L 48 5.915 10.505 53.411 1.00 0.00 C +ATOM 736 CG2 ILE L 48 7.264 10.141 55.432 1.00 0.00 C +ATOM 737 CD1 ILE L 48 6.203 9.155 52.770 1.00 0.00 C +ATOM 738 H ILE L 48 7.534 13.519 53.172 1.00 0.00 H +ATOM 739 HA ILE L 48 5.936 12.547 55.123 1.00 0.00 H +ATOM 740 HB ILE L 48 7.886 11.037 53.686 1.00 0.00 H +ATOM 741 HG12 ILE L 48 5.137 10.425 53.984 1.00 0.00 H +ATOM 742 HG13 ILE L 48 5.692 11.146 52.717 1.00 0.00 H +ATOM 743 HG21 ILE L 48 7.441 9.234 55.139 1.00 0.00 H +ATOM 744 HG22 ILE L 48 8.012 10.462 55.960 1.00 0.00 H +ATOM 745 HG23 ILE L 48 6.458 10.154 55.972 1.00 0.00 H +ATOM 746 HD11 ILE L 48 5.428 8.864 52.265 1.00 0.00 H +ATOM 747 HD12 ILE L 48 6.965 9.235 52.175 1.00 0.00 H +ATOM 748 HD13 ILE L 48 6.400 8.504 53.461 1.00 0.00 H +ATOM 749 N HIS L 49 7.464 13.119 56.946 1.00 0.00 N +ATOM 750 CA HIS L 49 8.423 13.387 58.004 1.00 0.00 C +ATOM 751 C HIS L 49 8.279 12.359 59.129 1.00 0.00 C +ATOM 752 O HIS L 49 7.236 11.723 59.271 1.00 0.00 O +ATOM 753 CB HIS L 49 8.193 14.809 58.501 1.00 0.00 C +ATOM 754 CG HIS L 49 7.023 14.921 59.448 1.00 0.00 C +ATOM 755 ND1 HIS L 49 5.714 14.895 59.226 1.00 0.00 N +ATOM 756 CD2 HIS L 49 7.231 15.016 60.794 1.00 0.00 C +ATOM 757 CE1 HIS L 49 5.131 14.960 60.388 1.00 0.00 C +ATOM 758 NE2 HIS L 49 6.056 15.027 61.318 1.00 0.00 N +ATOM 759 H HIS L 49 6.647 13.072 57.212 1.00 0.00 H +ATOM 760 HA HIS L 49 9.330 13.310 57.670 1.00 0.00 H +ATOM 761 HB2 HIS L 49 8.995 15.124 58.947 1.00 0.00 H +ATOM 762 HB3 HIS L 49 8.044 15.392 57.740 1.00 0.00 H +ATOM 763 HD1 HIS L 49 5.325 14.845 58.460 1.00 0.00 H +ATOM 764 HD2 HIS L 49 8.047 15.063 61.237 1.00 0.00 H +ATOM 765 HE1 HIS L 49 4.213 14.959 60.535 1.00 0.00 H +ATOM 766 HE2 HIS L 49 5.898 15.072 62.162 1.00 0.00 H +ATOM 767 N TYR L 50 9.318 12.255 59.965 1.00 0.00 N +ATOM 768 CA TYR L 50 9.470 11.280 61.052 1.00 0.00 C +ATOM 769 C TYR L 50 9.158 9.857 60.595 1.00 0.00 C +ATOM 770 O TYR L 50 8.327 9.128 61.151 1.00 0.00 O +ATOM 771 CB TYR L 50 8.574 11.605 62.280 1.00 0.00 C +ATOM 772 CG TYR L 50 9.031 10.813 63.509 1.00 0.00 C +ATOM 773 CD1 TYR L 50 10.293 11.085 64.047 1.00 0.00 C +ATOM 774 CD2 TYR L 50 8.231 9.808 64.075 1.00 0.00 C +ATOM 775 CE1 TYR L 50 10.765 10.363 65.141 1.00 0.00 C +ATOM 776 CE2 TYR L 50 8.700 9.075 65.170 1.00 0.00 C +ATOM 777 CZ TYR L 50 9.967 9.361 65.692 1.00 0.00 C +ATOM 778 OH TYR L 50 10.469 8.632 66.752 1.00 0.00 O +ATOM 779 H TYR L 50 9.994 12.784 59.909 1.00 0.00 H +ATOM 780 HA TYR L 50 10.402 11.342 61.315 1.00 0.00 H +ATOM 781 HB2 TYR L 50 8.610 12.555 62.470 1.00 0.00 H +ATOM 782 HB3 TYR L 50 7.650 11.392 62.077 1.00 0.00 H +ATOM 783 HD1 TYR L 50 10.821 11.753 63.672 1.00 0.00 H +ATOM 784 HD2 TYR L 50 7.389 9.630 63.722 1.00 0.00 H +ATOM 785 HE1 TYR L 50 11.603 10.547 65.500 1.00 0.00 H +ATOM 786 HE2 TYR L 50 8.176 8.405 65.547 1.00 0.00 H +ATOM 787 HH TYR L 50 11.147 9.019 67.062 1.00 0.00 H +ATOM 788 N THR L 51 9.879 9.519 59.518 1.00 0.00 N +ATOM 789 CA THR L 51 9.793 8.249 58.813 1.00 0.00 C +ATOM 790 C THR L 51 8.465 7.963 58.120 1.00 0.00 C +ATOM 791 O THR L 51 8.465 7.793 56.906 1.00 0.00 O +ATOM 792 CB THR L 51 10.134 7.077 59.803 1.00 0.00 C +ATOM 793 OG1 THR L 51 11.500 7.254 60.148 1.00 0.00 O +ATOM 794 CG2 THR L 51 9.955 5.688 59.234 1.00 0.00 C +ATOM 795 H THR L 51 10.455 10.053 59.169 1.00 0.00 H +ATOM 796 HA THR L 51 10.441 8.315 58.094 1.00 0.00 H +ATOM 797 HB THR L 51 9.519 7.125 60.552 1.00 0.00 H +ATOM 798 HG1 THR L 51 11.570 7.882 60.702 1.00 0.00 H +ATOM 799 HG21 THR L 51 10.186 5.030 59.908 1.00 0.00 H +ATOM 800 HG22 THR L 51 9.031 5.565 58.965 1.00 0.00 H +ATOM 801 HG23 THR L 51 10.533 5.577 58.463 1.00 0.00 H +ATOM 802 N SER L 52 7.332 7.928 58.826 1.00 0.00 N +ATOM 803 CA SER L 52 6.050 7.476 58.306 1.00 0.00 C +ATOM 804 C SER L 52 4.946 8.502 58.257 1.00 0.00 C +ATOM 805 O SER L 52 3.908 8.271 57.629 1.00 0.00 O +ATOM 806 CB SER L 52 5.530 6.320 59.145 1.00 0.00 C +ATOM 807 OG SER L 52 6.516 5.317 59.304 1.00 0.00 O +ATOM 808 H SER L 52 7.293 8.176 59.648 1.00 0.00 H +ATOM 809 HA SER L 52 6.252 7.235 57.389 1.00 0.00 H +ATOM 810 HB2 SER L 52 5.255 6.647 60.016 1.00 0.00 H +ATOM 811 HB3 SER L 52 4.743 5.940 58.724 1.00 0.00 H +ATOM 812 HG SER L 52 6.784 5.065 58.549 1.00 0.00 H +ATOM 813 N THR L 53 5.131 9.624 58.952 1.00 0.00 N +ATOM 814 CA THR L 53 4.049 10.576 59.014 1.00 0.00 C +ATOM 815 C THR L 53 4.034 11.401 57.761 1.00 0.00 C +ATOM 816 O THR L 53 4.936 12.134 57.376 1.00 0.00 O +ATOM 817 CB THR L 53 4.167 11.500 60.221 1.00 0.00 C +ATOM 818 OG1 THR L 53 4.460 10.649 61.325 1.00 0.00 O +ATOM 819 CG2 THR L 53 2.893 12.296 60.475 1.00 0.00 C +ATOM 820 H THR L 53 5.848 9.839 59.376 1.00 0.00 H +ATOM 821 HA THR L 53 3.223 10.075 59.101 1.00 0.00 H +ATOM 822 HB THR L 53 4.858 12.165 60.074 1.00 0.00 H +ATOM 823 HG1 THR L 53 4.403 11.087 62.040 1.00 0.00 H +ATOM 824 HG21 THR L 53 3.017 12.867 61.250 1.00 0.00 H +ATOM 825 HG22 THR L 53 2.693 12.843 59.699 1.00 0.00 H +ATOM 826 HG23 THR L 53 2.157 11.686 60.638 1.00 0.00 H +ATOM 827 N LEU L 54 2.888 11.175 57.150 1.00 0.00 N +ATOM 828 CA LEU L 54 2.562 11.775 55.884 1.00 0.00 C +ATOM 829 C LEU L 54 2.173 13.210 56.143 1.00 0.00 C +ATOM 830 O LEU L 54 1.471 13.502 57.112 1.00 0.00 O +ATOM 831 CB LEU L 54 1.414 11.016 55.313 1.00 0.00 C +ATOM 832 CG LEU L 54 1.284 10.914 53.842 1.00 0.00 C +ATOM 833 CD1 LEU L 54 2.256 9.893 53.282 1.00 0.00 C +ATOM 834 CD2 LEU L 54 -0.117 10.462 53.557 1.00 0.00 C +ATOM 835 H LEU L 54 2.273 10.663 57.465 1.00 0.00 H +ATOM 836 HA LEU L 54 3.307 11.752 55.263 1.00 0.00 H +ATOM 837 HB2 LEU L 54 1.454 10.114 55.667 1.00 0.00 H +ATOM 838 HB3 LEU L 54 0.599 11.418 55.652 1.00 0.00 H +ATOM 839 HG LEU L 54 1.479 11.771 53.431 1.00 0.00 H +ATOM 840 HD11 LEU L 54 2.154 9.843 52.319 1.00 0.00 H +ATOM 841 HD12 LEU L 54 3.164 10.158 53.497 1.00 0.00 H +ATOM 842 HD13 LEU L 54 2.073 9.024 53.672 1.00 0.00 H +ATOM 843 HD21 LEU L 54 -0.243 10.383 52.598 1.00 0.00 H +ATOM 844 HD22 LEU L 54 -0.271 9.600 53.975 1.00 0.00 H +ATOM 845 HD23 LEU L 54 -0.745 11.110 53.913 1.00 0.00 H +ATOM 846 N LEU L 55 2.597 14.114 55.274 1.00 0.00 N +ATOM 847 CA LEU L 55 2.210 15.493 55.451 1.00 0.00 C +ATOM 848 C LEU L 55 0.795 15.673 54.875 1.00 0.00 C +ATOM 849 O LEU L 55 0.325 14.772 54.172 1.00 0.00 O +ATOM 850 CB LEU L 55 3.266 16.374 54.771 1.00 0.00 C +ATOM 851 CG LEU L 55 3.923 17.218 55.873 1.00 0.00 C +ATOM 852 CD1 LEU L 55 5.082 16.445 56.435 1.00 0.00 C +ATOM 853 CD2 LEU L 55 4.355 18.567 55.350 1.00 0.00 C +ATOM 854 H LEU L 55 3.097 13.952 54.593 1.00 0.00 H +ATOM 855 HA LEU L 55 2.174 15.755 56.384 1.00 0.00 H +ATOM 856 HB2 LEU L 55 3.927 15.829 54.316 1.00 0.00 H +ATOM 857 HB3 LEU L 55 2.858 16.943 54.100 1.00 0.00 H +ATOM 858 HG LEU L 55 3.280 17.392 56.578 1.00 0.00 H +ATOM 859 HD11 LEU L 55 5.509 16.965 57.134 1.00 0.00 H +ATOM 860 HD12 LEU L 55 4.763 15.607 56.805 1.00 0.00 H +ATOM 861 HD13 LEU L 55 5.723 16.264 55.730 1.00 0.00 H +ATOM 862 HD21 LEU L 55 4.765 19.076 56.067 1.00 0.00 H +ATOM 863 HD22 LEU L 55 4.996 18.446 54.632 1.00 0.00 H +ATOM 864 HD23 LEU L 55 3.582 19.047 55.015 1.00 0.00 H +ATOM 865 N PRO L 56 0.017 16.725 55.156 1.00 0.00 N +ATOM 866 CA PRO L 56 -1.428 16.796 54.913 1.00 0.00 C +ATOM 867 C PRO L 56 -1.811 16.847 53.438 1.00 0.00 C +ATOM 868 O PRO L 56 -1.143 17.522 52.649 1.00 0.00 O +ATOM 869 CB PRO L 56 -1.866 18.022 55.672 1.00 0.00 C +ATOM 870 CG PRO L 56 -0.699 18.397 56.565 1.00 0.00 C +ATOM 871 CD PRO L 56 0.478 17.990 55.723 1.00 0.00 C +ATOM 872 HA PRO L 56 -1.875 15.990 55.214 1.00 0.00 H +ATOM 873 HB2 PRO L 56 -2.086 18.746 55.065 1.00 0.00 H +ATOM 874 HB3 PRO L 56 -2.661 17.840 56.197 1.00 0.00 H +ATOM 875 HG2 PRO L 56 -0.688 19.345 56.771 1.00 0.00 H +ATOM 876 HG3 PRO L 56 -0.722 17.923 57.411 1.00 0.00 H +ATOM 877 HD2 PRO L 56 0.678 18.645 55.036 1.00 0.00 H +ATOM 878 HD3 PRO L 56 1.283 17.879 56.252 1.00 0.00 H +ATOM 879 N GLY L 57 -2.864 16.119 53.047 1.00 0.00 N +ATOM 880 CA GLY L 57 -3.318 16.098 51.663 1.00 0.00 C +ATOM 881 C GLY L 57 -2.579 15.114 50.763 1.00 0.00 C +ATOM 882 O GLY L 57 -3.082 14.758 49.694 1.00 0.00 O +ATOM 883 H GLY L 57 -3.329 15.628 53.578 1.00 0.00 H +ATOM 884 HA2 GLY L 57 -4.264 15.882 51.649 1.00 0.00 H +ATOM 885 HA3 GLY L 57 -3.225 16.989 51.292 1.00 0.00 H +ATOM 886 N ILE L 58 -1.393 14.667 51.208 1.00 0.00 N +ATOM 887 CA ILE L 58 -0.557 13.720 50.486 1.00 0.00 C +ATOM 888 C ILE L 58 -1.310 12.395 50.513 1.00 0.00 C +ATOM 889 O ILE L 58 -1.738 11.964 51.584 1.00 0.00 O +ATOM 890 CB ILE L 58 0.834 13.656 51.201 1.00 0.00 C +ATOM 891 CG1 ILE L 58 1.463 15.043 51.150 1.00 0.00 C +ATOM 892 CG2 ILE L 58 1.786 12.670 50.539 1.00 0.00 C +ATOM 893 CD1 ILE L 58 1.682 15.594 49.723 1.00 0.00 C +ATOM 894 H ILE L 58 -1.053 14.918 51.957 1.00 0.00 H +ATOM 895 HA ILE L 58 -0.386 13.966 49.564 1.00 0.00 H +ATOM 896 HB ILE L 58 0.687 13.357 52.112 1.00 0.00 H +ATOM 897 HG12 ILE L 58 0.898 15.661 51.640 1.00 0.00 H +ATOM 898 HG13 ILE L 58 2.317 15.016 51.609 1.00 0.00 H +ATOM 899 HG21 ILE L 58 2.631 12.666 51.016 1.00 0.00 H +ATOM 900 HG22 ILE L 58 1.398 11.781 50.561 1.00 0.00 H +ATOM 901 HG23 ILE L 58 1.936 12.934 49.618 1.00 0.00 H +ATOM 902 HD11 ILE L 58 2.084 16.475 49.774 1.00 0.00 H +ATOM 903 HD12 ILE L 58 2.271 14.999 49.233 1.00 0.00 H +ATOM 904 HD13 ILE L 58 0.829 15.654 49.265 1.00 0.00 H +ATOM 905 N PRO L 59 -1.588 11.776 49.352 1.00 0.00 N +ATOM 906 CA PRO L 59 -2.299 10.506 49.239 1.00 0.00 C +ATOM 907 C PRO L 59 -1.751 9.317 50.017 1.00 0.00 C +ATOM 908 O PRO L 59 -0.561 9.183 50.295 1.00 0.00 O +ATOM 909 CB PRO L 59 -2.337 10.250 47.751 1.00 0.00 C +ATOM 910 CG PRO L 59 -2.432 11.640 47.174 1.00 0.00 C +ATOM 911 CD PRO L 59 -1.424 12.388 48.032 1.00 0.00 C +ATOM 912 HA PRO L 59 -3.169 10.591 49.659 1.00 0.00 H +ATOM 913 HB2 PRO L 59 -1.541 9.787 47.445 1.00 0.00 H +ATOM 914 HB3 PRO L 59 -3.098 9.703 47.499 1.00 0.00 H +ATOM 915 HG2 PRO L 59 -2.199 11.662 46.233 1.00 0.00 H +ATOM 916 HG3 PRO L 59 -3.326 12.009 47.254 1.00 0.00 H +ATOM 917 HD2 PRO L 59 -0.520 12.281 47.698 1.00 0.00 H +ATOM 918 HD3 PRO L 59 -1.608 13.340 48.053 1.00 0.00 H +ATOM 919 N SER L 60 -2.703 8.456 50.363 1.00 0.00 N +ATOM 920 CA SER L 60 -2.466 7.211 51.070 1.00 0.00 C +ATOM 921 C SER L 60 -1.392 6.342 50.414 1.00 0.00 C +ATOM 922 O SER L 60 -0.586 5.709 51.094 1.00 0.00 O +ATOM 923 CB SER L 60 -3.820 6.508 51.138 1.00 0.00 C +ATOM 924 OG SER L 60 -3.815 5.284 51.849 1.00 0.00 O +ATOM 925 H SER L 60 -3.534 8.589 50.184 1.00 0.00 H +ATOM 926 HA SER L 60 -2.112 7.385 51.956 1.00 0.00 H +ATOM 927 HB2 SER L 60 -4.461 7.106 51.553 1.00 0.00 H +ATOM 928 HB3 SER L 60 -4.130 6.342 50.234 1.00 0.00 H +ATOM 929 HG SER L 60 -3.022 5.052 52.002 1.00 0.00 H +ATOM 930 N ARG L 61 -1.353 6.367 49.072 1.00 0.00 N +ATOM 931 CA ARG L 61 -0.370 5.645 48.261 1.00 0.00 C +ATOM 932 C ARG L 61 1.103 6.029 48.450 1.00 0.00 C +ATOM 933 O ARG L 61 1.986 5.337 47.949 1.00 0.00 O +ATOM 934 CB ARG L 61 -0.771 5.802 46.788 1.00 0.00 C +ATOM 935 CG ARG L 61 -0.784 7.224 46.279 1.00 0.00 C +ATOM 936 CD ARG L 61 -1.437 7.267 44.927 1.00 0.00 C +ATOM 937 NE ARG L 61 -1.374 8.611 44.380 1.00 0.00 N +ATOM 938 CZ ARG L 61 -0.334 9.027 43.653 1.00 0.00 C +ATOM 939 NH1 ARG L 61 0.702 8.231 43.396 1.00 0.00 N +ATOM 940 NH2 ARG L 61 -0.358 10.256 43.148 1.00 0.00 N +ATOM 941 H ARG L 61 -1.914 6.817 48.601 1.00 0.00 H +ATOM 942 HA ARG L 61 -0.400 4.726 48.569 1.00 0.00 H +ATOM 943 HB2 ARG L 61 -0.159 5.283 46.243 1.00 0.00 H +ATOM 944 HB3 ARG L 61 -1.654 5.420 46.665 1.00 0.00 H +ATOM 945 HG2 ARG L 61 -1.264 7.795 46.899 1.00 0.00 H +ATOM 946 HG3 ARG L 61 0.122 7.566 46.222 1.00 0.00 H +ATOM 947 HD2 ARG L 61 -0.995 6.646 44.327 1.00 0.00 H +ATOM 948 HD3 ARG L 61 -2.362 6.983 44.998 1.00 0.00 H +ATOM 949 HE ARG L 61 -2.024 9.154 44.528 1.00 0.00 H +ATOM 950 HH11 ARG L 61 0.712 7.427 43.701 1.00 0.00 H +ATOM 951 HH12 ARG L 61 1.361 8.521 42.925 1.00 0.00 H +ATOM 952 HH21 ARG L 61 -1.035 10.767 43.292 1.00 0.00 H +ATOM 953 HH22 ARG L 61 0.303 10.540 42.677 1.00 0.00 H +ATOM 954 N PHE L 62 1.407 7.137 49.138 1.00 0.00 N +ATOM 955 CA PHE L 62 2.775 7.459 49.512 1.00 0.00 C +ATOM 956 C PHE L 62 2.966 6.925 50.928 1.00 0.00 C +ATOM 957 O PHE L 62 2.135 7.161 51.804 1.00 0.00 O +ATOM 958 CB PHE L 62 3.008 8.957 49.521 1.00 0.00 C +ATOM 959 CG PHE L 62 2.850 9.651 48.172 1.00 0.00 C +ATOM 960 CD1 PHE L 62 1.574 9.971 47.699 1.00 0.00 C +ATOM 961 CD2 PHE L 62 3.983 9.995 47.421 1.00 0.00 C +ATOM 962 CE1 PHE L 62 1.435 10.634 46.479 1.00 0.00 C +ATOM 963 CE2 PHE L 62 3.834 10.663 46.202 1.00 0.00 C +ATOM 964 CZ PHE L 62 2.560 10.981 45.733 1.00 0.00 C +ATOM 965 H PHE L 62 0.825 7.715 49.396 1.00 0.00 H +ATOM 966 HA PHE L 62 3.396 7.068 48.877 1.00 0.00 H +ATOM 967 HB2 PHE L 62 2.390 9.361 50.150 1.00 0.00 H +ATOM 968 HB3 PHE L 62 3.903 9.128 49.853 1.00 0.00 H +ATOM 969 HD1 PHE L 62 0.821 9.743 48.195 1.00 0.00 H +ATOM 970 HD2 PHE L 62 4.832 9.779 47.733 1.00 0.00 H +ATOM 971 HE1 PHE L 62 0.587 10.846 46.162 1.00 0.00 H +ATOM 972 HE2 PHE L 62 4.584 10.895 45.704 1.00 0.00 H +ATOM 973 HZ PHE L 62 2.461 11.425 44.922 1.00 0.00 H +ATOM 974 N ARG L 63 4.048 6.191 51.178 1.00 0.00 N +ATOM 975 CA ARG L 63 4.308 5.573 52.467 1.00 0.00 C +ATOM 976 C ARG L 63 5.784 5.725 52.812 1.00 0.00 C +ATOM 977 O ARG L 63 6.599 6.013 51.935 1.00 0.00 O +ATOM 978 CB ARG L 63 3.973 4.076 52.426 1.00 0.00 C +ATOM 979 H ARG L 63 4.659 6.038 50.592 1.00 0.00 H +ATOM 980 HA ARG L 63 3.754 6.009 53.133 1.00 0.00 H +ATOM 981 N GLY L 64 6.139 5.607 54.095 1.00 0.00 N +ATOM 982 CA GLY L 64 7.528 5.644 54.537 1.00 0.00 C +ATOM 983 C GLY L 64 7.732 4.599 55.628 1.00 0.00 C +ATOM 984 O GLY L 64 6.806 4.358 56.401 1.00 0.00 O +ATOM 985 H GLY L 64 5.573 5.503 54.734 1.00 0.00 H +ATOM 986 HA2 GLY L 64 8.122 5.468 53.790 1.00 0.00 H +ATOM 987 HA3 GLY L 64 7.749 6.527 54.873 1.00 0.00 H +ATOM 988 N SER L 65 8.901 3.945 55.698 1.00 0.00 N +ATOM 989 CA SER L 65 9.225 2.936 56.708 1.00 0.00 C +ATOM 990 C SER L 65 10.664 3.048 57.199 1.00 0.00 C +ATOM 991 O SER L 65 11.479 3.778 56.634 1.00 0.00 O +ATOM 992 CB SER L 65 9.079 1.519 56.184 1.00 0.00 C +ATOM 993 OG SER L 65 7.745 1.165 55.902 1.00 0.00 O +ATOM 994 H SER L 65 9.542 4.083 55.142 1.00 0.00 H +ATOM 995 HA SER L 65 8.595 3.108 57.425 1.00 0.00 H +ATOM 996 HB2 SER L 65 9.610 1.422 55.378 1.00 0.00 H +ATOM 997 HB3 SER L 65 9.440 0.900 56.838 1.00 0.00 H +ATOM 998 HG SER L 65 7.280 1.861 55.829 1.00 0.00 H +ATOM 999 N GLY L 66 10.986 2.334 58.281 1.00 0.00 N +ATOM 1000 CA GLY L 66 12.346 2.320 58.802 1.00 0.00 C +ATOM 1001 C GLY L 66 12.505 2.666 60.281 1.00 0.00 C +ATOM 1002 O GLY L 66 11.607 3.124 60.987 1.00 0.00 O +ATOM 1003 H GLY L 66 10.428 1.853 58.725 1.00 0.00 H +ATOM 1004 HA2 GLY L 66 12.720 1.438 58.653 1.00 0.00 H +ATOM 1005 HA3 GLY L 66 12.877 2.945 58.284 1.00 0.00 H +ATOM 1006 N SER L 67 13.742 2.427 60.706 1.00 0.00 N +ATOM 1007 CA SER L 67 14.227 2.671 62.059 1.00 0.00 C +ATOM 1008 C SER L 67 15.737 2.492 62.021 1.00 0.00 C +ATOM 1009 O SER L 67 16.261 2.000 61.019 1.00 0.00 O +ATOM 1010 CB SER L 67 13.640 1.669 63.045 1.00 0.00 C +ATOM 1011 OG SER L 67 13.881 0.332 62.630 1.00 0.00 O +ATOM 1012 H SER L 67 14.348 2.103 60.189 1.00 0.00 H +ATOM 1013 HA SER L 67 13.968 3.560 62.347 1.00 0.00 H +ATOM 1014 HB2 SER L 67 14.027 1.812 63.923 1.00 0.00 H +ATOM 1015 HB3 SER L 67 12.685 1.816 63.129 1.00 0.00 H +ATOM 1016 HG SER L 67 14.452 0.328 62.014 1.00 0.00 H +ATOM 1017 N GLY L 68 16.472 2.867 63.072 1.00 0.00 N +ATOM 1018 CA GLY L 68 17.910 2.644 63.085 1.00 0.00 C +ATOM 1019 C GLY L 68 18.593 3.476 62.012 1.00 0.00 C +ATOM 1020 O GLY L 68 18.550 4.708 62.003 1.00 0.00 O +ATOM 1021 H GLY L 68 16.157 3.247 63.776 1.00 0.00 H +ATOM 1022 HA2 GLY L 68 18.270 2.873 63.956 1.00 0.00 H +ATOM 1023 HA3 GLY L 68 18.097 1.703 62.939 1.00 0.00 H +ATOM 1024 N ARG L 69 19.198 2.740 61.085 1.00 0.00 N +ATOM 1025 CA ARG L 69 19.880 3.332 59.944 1.00 0.00 C +ATOM 1026 C ARG L 69 19.156 3.082 58.616 1.00 0.00 C +ATOM 1027 O ARG L 69 19.443 3.762 57.634 1.00 0.00 O +ATOM 1028 CB ARG L 69 21.293 2.761 59.846 1.00 0.00 C +ATOM 1029 CG ARG L 69 22.178 2.945 61.077 1.00 0.00 C +ATOM 1030 CD ARG L 69 23.500 2.199 60.947 1.00 0.00 C +ATOM 1031 NE ARG L 69 24.217 2.659 59.772 1.00 0.00 N +ATOM 1032 CZ ARG L 69 25.305 2.068 59.268 1.00 0.00 C +ATOM 1033 NH1 ARG L 69 25.850 0.981 59.811 1.00 0.00 N +ATOM 1034 NH2 ARG L 69 25.843 2.573 58.161 1.00 0.00 N +ATOM 1035 H ARG L 69 19.224 1.881 61.102 1.00 0.00 H +ATOM 1036 HA ARG L 69 19.896 4.290 60.093 1.00 0.00 H +ATOM 1037 HB2 ARG L 69 21.226 1.812 59.657 1.00 0.00 H +ATOM 1038 HB3 ARG L 69 21.736 3.171 59.087 1.00 0.00 H +ATOM 1039 HG2 ARG L 69 22.353 3.890 61.210 1.00 0.00 H +ATOM 1040 HG3 ARG L 69 21.706 2.630 61.864 1.00 0.00 H +ATOM 1041 HD2 ARG L 69 24.040 2.341 61.740 1.00 0.00 H +ATOM 1042 HD3 ARG L 69 23.337 1.245 60.882 1.00 0.00 H +ATOM 1043 HE ARG L 69 23.921 3.361 59.372 1.00 0.00 H +ATOM 1044 HH11 ARG L 69 25.501 0.631 60.515 1.00 0.00 H +ATOM 1045 HH12 ARG L 69 26.551 0.629 59.458 1.00 0.00 H +ATOM 1046 HH21 ARG L 69 25.491 3.263 57.788 1.00 0.00 H +ATOM 1047 HH22 ARG L 69 26.543 2.209 57.819 1.00 0.00 H +ATOM 1048 N ASP L 70 18.183 2.155 58.557 1.00 0.00 N +ATOM 1049 CA ASP L 70 17.566 1.738 57.301 1.00 0.00 C +ATOM 1050 C ASP L 70 16.135 2.173 57.045 1.00 0.00 C +ATOM 1051 O ASP L 70 15.192 1.796 57.742 1.00 0.00 O +ATOM 1052 CB ASP L 70 17.663 0.220 57.215 1.00 0.00 C +ATOM 1053 CG ASP L 70 19.113 -0.229 57.176 1.00 0.00 C +ATOM 1054 OD1 ASP L 70 19.666 -0.336 56.090 1.00 0.00 O +ATOM 1055 OD2 ASP L 70 19.693 -0.466 58.231 1.00 0.00 O +ATOM 1056 H ASP L 70 17.868 1.755 59.250 1.00 0.00 H +ATOM 1057 HA ASP L 70 18.064 2.200 56.609 1.00 0.00 H +ATOM 1058 HB2 ASP L 70 17.217 -0.180 57.978 1.00 0.00 H +ATOM 1059 HB3 ASP L 70 17.202 -0.093 56.421 1.00 0.00 H +ATOM 1060 N TYR L 71 16.008 2.985 55.987 1.00 0.00 N +ATOM 1061 CA TYR L 71 14.746 3.616 55.616 1.00 0.00 C +ATOM 1062 C TYR L 71 14.299 3.411 54.174 1.00 0.00 C +ATOM 1063 O TYR L 71 15.099 3.262 53.253 1.00 0.00 O +ATOM 1064 CB TYR L 71 14.845 5.116 55.908 1.00 0.00 C +ATOM 1065 CG TYR L 71 15.146 5.368 57.376 1.00 0.00 C +ATOM 1066 CD1 TYR L 71 14.103 5.477 58.298 1.00 0.00 C +ATOM 1067 CD2 TYR L 71 16.472 5.430 57.807 1.00 0.00 C +ATOM 1068 CE1 TYR L 71 14.384 5.641 59.658 1.00 0.00 C +ATOM 1069 CE2 TYR L 71 16.754 5.585 59.160 1.00 0.00 C +ATOM 1070 CZ TYR L 71 15.711 5.693 60.080 1.00 0.00 C +ATOM 1071 OH TYR L 71 16.010 5.852 61.420 1.00 0.00 O +ATOM 1072 H TYR L 71 16.661 3.183 55.464 1.00 0.00 H +ATOM 1073 HA TYR L 71 14.067 3.176 56.151 1.00 0.00 H +ATOM 1074 HB2 TYR L 71 15.541 5.510 55.360 1.00 0.00 H +ATOM 1075 HB3 TYR L 71 14.013 5.551 55.666 1.00 0.00 H +ATOM 1076 HD1 TYR L 71 13.220 5.440 58.007 1.00 0.00 H +ATOM 1077 HD2 TYR L 71 17.166 5.368 57.191 1.00 0.00 H +ATOM 1078 HE1 TYR L 71 13.692 5.715 60.275 1.00 0.00 H +ATOM 1079 HE2 TYR L 71 17.637 5.617 59.451 1.00 0.00 H +ATOM 1080 HH TYR L 71 15.769 5.168 61.844 1.00 0.00 H +ATOM 1081 N SER L 72 12.974 3.377 54.013 1.00 0.00 N +ATOM 1082 CA SER L 72 12.342 3.201 52.728 1.00 0.00 C +ATOM 1083 C SER L 72 11.174 4.160 52.568 1.00 0.00 C +ATOM 1084 O SER L 72 10.637 4.736 53.510 1.00 0.00 O +ATOM 1085 CB SER L 72 11.849 1.755 52.557 1.00 0.00 C +ATOM 1086 OG SER L 72 10.828 1.327 53.460 1.00 0.00 O +ATOM 1087 H SER L 72 12.418 3.458 54.664 1.00 0.00 H +ATOM 1088 HA SER L 72 13.003 3.391 52.044 1.00 0.00 H +ATOM 1089 HB2 SER L 72 11.518 1.650 51.651 1.00 0.00 H +ATOM 1090 HB3 SER L 72 12.609 1.160 52.652 1.00 0.00 H +ATOM 1091 HG SER L 72 10.151 1.816 53.370 1.00 0.00 H +ATOM 1092 N PHE L 73 10.835 4.369 51.302 1.00 0.00 N +ATOM 1093 CA PHE L 73 9.736 5.214 50.878 1.00 0.00 C +ATOM 1094 C PHE L 73 9.149 4.545 49.649 1.00 0.00 C +ATOM 1095 O PHE L 73 9.851 3.999 48.801 1.00 0.00 O +ATOM 1096 CB PHE L 73 10.288 6.574 50.554 1.00 0.00 C +ATOM 1097 CG PHE L 73 9.470 7.520 49.691 1.00 0.00 C +ATOM 1098 CD1 PHE L 73 8.291 8.097 50.163 1.00 0.00 C +ATOM 1099 CD2 PHE L 73 9.948 7.835 48.417 1.00 0.00 C +ATOM 1100 CE1 PHE L 73 7.595 8.996 49.353 1.00 0.00 C +ATOM 1101 CE2 PHE L 73 9.243 8.734 47.618 1.00 0.00 C +ATOM 1102 CZ PHE L 73 8.069 9.315 48.086 1.00 0.00 C +ATOM 1103 H PHE L 73 11.256 4.008 50.645 1.00 0.00 H +ATOM 1104 HA PHE L 73 9.052 5.324 51.557 1.00 0.00 H +ATOM 1105 HB2 PHE L 73 10.465 7.025 51.394 1.00 0.00 H +ATOM 1106 HB3 PHE L 73 11.144 6.445 50.116 1.00 0.00 H +ATOM 1107 HD1 PHE L 73 7.971 7.885 51.010 1.00 0.00 H +ATOM 1108 HD2 PHE L 73 10.733 7.447 48.103 1.00 0.00 H +ATOM 1109 HE1 PHE L 73 6.809 9.384 49.663 1.00 0.00 H +ATOM 1110 HE2 PHE L 73 9.559 8.946 46.769 1.00 0.00 H +ATOM 1111 HZ PHE L 73 7.602 9.916 47.552 1.00 0.00 H +ATOM 1112 N SER L 74 7.829 4.599 49.581 1.00 0.00 N +ATOM 1113 CA SER L 74 7.109 3.982 48.502 1.00 0.00 C +ATOM 1114 C SER L 74 6.001 4.878 48.012 1.00 0.00 C +ATOM 1115 O SER L 74 5.503 5.779 48.689 1.00 0.00 O +ATOM 1116 CB SER L 74 6.504 2.658 48.944 1.00 0.00 C +ATOM 1117 OG SER L 74 7.528 1.698 49.138 1.00 0.00 O +ATOM 1118 H SER L 74 7.333 4.995 50.161 1.00 0.00 H +ATOM 1119 HA SER L 74 7.742 3.828 47.784 1.00 0.00 H +ATOM 1120 HB2 SER L 74 6.005 2.780 49.767 1.00 0.00 H +ATOM 1121 HB3 SER L 74 5.876 2.342 48.276 1.00 0.00 H +ATOM 1122 HG SER L 74 8.278 2.063 49.037 1.00 0.00 H +ATOM 1123 N ILE L 75 5.728 4.637 46.729 1.00 0.00 N +ATOM 1124 CA ILE L 75 4.621 5.267 46.031 1.00 0.00 C +ATOM 1125 C ILE L 75 4.064 4.139 45.177 1.00 0.00 C +ATOM 1126 O ILE L 75 4.783 3.467 44.443 1.00 0.00 O +ATOM 1127 CB ILE L 75 5.055 6.434 45.091 1.00 0.00 C +ATOM 1128 CG1 ILE L 75 6.040 7.392 45.774 1.00 0.00 C +ATOM 1129 CG2 ILE L 75 3.789 7.200 44.689 1.00 0.00 C +ATOM 1130 CD1 ILE L 75 6.683 8.384 44.808 1.00 0.00 C +ATOM 1131 H ILE L 75 6.187 4.098 46.240 1.00 0.00 H +ATOM 1132 HA ILE L 75 3.999 5.662 46.662 1.00 0.00 H +ATOM 1133 HB ILE L 75 5.510 6.064 44.318 1.00 0.00 H +ATOM 1134 HG12 ILE L 75 5.575 7.882 46.470 1.00 0.00 H +ATOM 1135 HG13 ILE L 75 6.736 6.875 46.208 1.00 0.00 H +ATOM 1136 HG21 ILE L 75 4.028 7.935 44.102 1.00 0.00 H +ATOM 1137 HG22 ILE L 75 3.182 6.602 44.227 1.00 0.00 H +ATOM 1138 HG23 ILE L 75 3.356 7.549 45.484 1.00 0.00 H +ATOM 1139 HD11 ILE L 75 7.293 8.961 45.294 1.00 0.00 H +ATOM 1140 HD12 ILE L 75 7.172 7.900 44.125 1.00 0.00 H +ATOM 1141 HD13 ILE L 75 5.993 8.923 44.390 1.00 0.00 H +ATOM 1142 N SER L 76 2.777 3.877 45.336 1.00 0.00 N +ATOM 1143 CA SER L 76 2.087 2.889 44.531 1.00 0.00 C +ATOM 1144 C SER L 76 1.017 3.644 43.753 1.00 0.00 C +ATOM 1145 O SER L 76 0.673 4.771 44.117 1.00 0.00 O +ATOM 1146 CB SER L 76 1.460 1.807 45.433 1.00 0.00 C +ATOM 1147 OG SER L 76 0.284 2.197 46.125 1.00 0.00 O +ATOM 1148 H SER L 76 2.278 4.269 45.916 1.00 0.00 H +ATOM 1149 HA SER L 76 2.694 2.433 43.927 1.00 0.00 H +ATOM 1150 HB2 SER L 76 1.254 1.032 44.887 1.00 0.00 H +ATOM 1151 HB3 SER L 76 2.122 1.527 46.084 1.00 0.00 H +ATOM 1152 HG SER L 76 0.097 2.993 45.933 1.00 0.00 H +ATOM 1153 N ASN L 77 0.492 3.048 42.675 1.00 0.00 N +ATOM 1154 CA ASN L 77 -0.500 3.687 41.816 1.00 0.00 C +ATOM 1155 C ASN L 77 -0.038 5.039 41.288 1.00 0.00 C +ATOM 1156 O ASN L 77 -0.621 6.101 41.545 1.00 0.00 O +ATOM 1157 CB ASN L 77 -1.839 3.846 42.569 1.00 0.00 C +ATOM 1158 CG ASN L 77 -2.530 2.519 42.823 1.00 0.00 C +ATOM 1159 OD1 ASN L 77 -2.706 1.704 41.918 1.00 0.00 O +ATOM 1160 ND2 ASN L 77 -2.944 2.262 44.058 1.00 0.00 N +ATOM 1161 H ASN L 77 0.707 2.254 42.424 1.00 0.00 H +ATOM 1162 HA ASN L 77 -0.622 3.106 41.049 1.00 0.00 H +ATOM 1163 HB2 ASN L 77 -1.678 4.290 43.416 1.00 0.00 H +ATOM 1164 HB3 ASN L 77 -2.428 4.420 42.055 1.00 0.00 H +ATOM 1165 HD21 ASN L 77 -3.340 1.519 44.233 1.00 0.00 H +ATOM 1166 HD22 ASN L 77 -2.816 2.839 44.683 1.00 0.00 H +ATOM 1167 N LEU L 78 1.084 4.950 40.566 1.00 0.00 N +ATOM 1168 CA LEU L 78 1.696 6.098 39.916 1.00 0.00 C +ATOM 1169 C LEU L 78 0.809 6.807 38.905 1.00 0.00 C +ATOM 1170 O LEU L 78 0.111 6.222 38.071 1.00 0.00 O +ATOM 1171 CB LEU L 78 2.977 5.705 39.188 1.00 0.00 C +ATOM 1172 CG LEU L 78 4.361 5.740 39.837 1.00 0.00 C +ATOM 1173 CD1 LEU L 78 4.326 6.380 41.217 1.00 0.00 C +ATOM 1174 CD2 LEU L 78 4.876 4.326 39.898 1.00 0.00 C +ATOM 1175 H LEU L 78 1.510 4.213 40.443 1.00 0.00 H +ATOM 1176 HA LEU L 78 1.869 6.710 40.649 1.00 0.00 H +ATOM 1177 HB2 LEU L 78 2.845 4.797 38.875 1.00 0.00 H +ATOM 1178 HB3 LEU L 78 3.029 6.271 38.402 1.00 0.00 H +ATOM 1179 HG LEU L 78 4.957 6.290 39.305 1.00 0.00 H +ATOM 1180 HD11 LEU L 78 5.219 6.384 41.595 1.00 0.00 H +ATOM 1181 HD12 LEU L 78 4.003 7.292 41.143 1.00 0.00 H +ATOM 1182 HD13 LEU L 78 3.733 5.873 41.794 1.00 0.00 H +ATOM 1183 HD21 LEU L 78 5.756 4.319 40.307 1.00 0.00 H +ATOM 1184 HD22 LEU L 78 4.270 3.783 40.426 1.00 0.00 H +ATOM 1185 HD23 LEU L 78 4.934 3.964 39.000 1.00 0.00 H +ATOM 1186 N GLU L 79 0.885 8.123 39.066 1.00 0.00 N +ATOM 1187 CA GLU L 79 0.151 9.085 38.266 1.00 0.00 C +ATOM 1188 C GLU L 79 1.227 9.917 37.560 1.00 0.00 C +ATOM 1189 O GLU L 79 2.309 10.077 38.123 1.00 0.00 O +ATOM 1190 CB GLU L 79 -0.723 9.972 39.185 1.00 0.00 C +ATOM 1191 CG GLU L 79 -1.903 9.291 39.896 1.00 0.00 C +ATOM 1192 CD GLU L 79 -2.766 10.154 40.833 1.00 0.00 C +ATOM 1193 OE1 GLU L 79 -3.145 11.274 40.475 1.00 0.00 O +ATOM 1194 OE2 GLU L 79 -3.087 9.692 41.930 1.00 0.00 O +ATOM 1195 H GLU L 79 1.382 8.489 39.664 1.00 0.00 H +ATOM 1196 HA GLU L 79 -0.447 8.664 37.629 1.00 0.00 H +ATOM 1197 HB2 GLU L 79 -0.148 10.363 39.862 1.00 0.00 H +ATOM 1198 HB3 GLU L 79 -1.073 10.704 38.653 1.00 0.00 H +ATOM 1199 HG2 GLU L 79 -2.484 8.915 39.217 1.00 0.00 H +ATOM 1200 HG3 GLU L 79 -1.552 8.548 40.412 1.00 0.00 H +ATOM 1201 N PRO L 80 1.047 10.463 36.344 1.00 0.00 N +ATOM 1202 CA PRO L 80 2.008 11.344 35.665 1.00 0.00 C +ATOM 1203 C PRO L 80 2.540 12.495 36.507 1.00 0.00 C +ATOM 1204 O PRO L 80 3.722 12.808 36.436 1.00 0.00 O +ATOM 1205 CB PRO L 80 1.263 11.814 34.446 1.00 0.00 C +ATOM 1206 CG PRO L 80 0.415 10.602 34.104 1.00 0.00 C +ATOM 1207 CD PRO L 80 -0.105 10.205 35.482 1.00 0.00 C +ATOM 1208 HA PRO L 80 2.825 10.865 35.456 1.00 0.00 H +ATOM 1209 HB2 PRO L 80 0.720 12.596 34.632 1.00 0.00 H +ATOM 1210 HB3 PRO L 80 1.864 12.052 33.723 1.00 0.00 H +ATOM 1211 HG2 PRO L 80 -0.304 10.820 33.490 1.00 0.00 H +ATOM 1212 HG3 PRO L 80 0.936 9.895 33.692 1.00 0.00 H +ATOM 1213 HD2 PRO L 80 -0.876 10.733 35.743 1.00 0.00 H +ATOM 1214 HD3 PRO L 80 -0.376 9.274 35.511 1.00 0.00 H +ATOM 1215 N GLU L 81 1.662 13.101 37.324 1.00 0.00 N +ATOM 1216 CA GLU L 81 2.001 14.188 38.246 1.00 0.00 C +ATOM 1217 C GLU L 81 3.167 13.897 39.201 1.00 0.00 C +ATOM 1218 O GLU L 81 3.825 14.826 39.653 1.00 0.00 O +ATOM 1219 CB GLU L 81 0.754 14.563 39.074 1.00 0.00 C +ATOM 1220 CG GLU L 81 0.186 13.458 39.990 1.00 0.00 C +ATOM 1221 CD GLU L 81 -1.048 13.779 40.825 1.00 0.00 C +ATOM 1222 OE1 GLU L 81 -1.875 14.592 40.417 1.00 0.00 O +ATOM 1223 OE2 GLU L 81 -1.199 13.180 41.888 1.00 0.00 O +ATOM 1224 H GLU L 81 0.831 12.881 37.354 1.00 0.00 H +ATOM 1225 HA GLU L 81 2.299 14.920 37.683 1.00 0.00 H +ATOM 1226 HB2 GLU L 81 0.973 15.332 39.624 1.00 0.00 H +ATOM 1227 HB3 GLU L 81 0.054 14.841 38.462 1.00 0.00 H +ATOM 1228 HG2 GLU L 81 -0.023 12.691 39.434 1.00 0.00 H +ATOM 1229 HG3 GLU L 81 0.892 13.184 40.597 1.00 0.00 H +ATOM 1230 N ASP L 82 3.460 12.616 39.485 1.00 0.00 N +ATOM 1231 CA ASP L 82 4.541 12.189 40.367 1.00 0.00 C +ATOM 1232 C ASP L 82 5.932 12.147 39.716 1.00 0.00 C +ATOM 1233 O ASP L 82 6.871 11.558 40.260 1.00 0.00 O +ATOM 1234 CB ASP L 82 4.232 10.795 40.929 1.00 0.00 C +ATOM 1235 CG ASP L 82 2.833 10.504 41.451 1.00 0.00 C +ATOM 1236 OD1 ASP L 82 2.103 11.405 41.850 1.00 0.00 O +ATOM 1237 OD2 ASP L 82 2.469 9.340 41.449 1.00 0.00 O +ATOM 1238 H ASP L 82 3.016 11.958 39.155 1.00 0.00 H +ATOM 1239 HA ASP L 82 4.580 12.864 41.062 1.00 0.00 H +ATOM 1240 HB2 ASP L 82 4.425 10.149 40.232 1.00 0.00 H +ATOM 1241 HB3 ASP L 82 4.856 10.626 41.653 1.00 0.00 H +ATOM 1242 N ILE L 83 6.089 12.711 38.512 1.00 0.00 N +ATOM 1243 CA ILE L 83 7.391 12.848 37.866 1.00 0.00 C +ATOM 1244 C ILE L 83 8.124 13.982 38.598 1.00 0.00 C +ATOM 1245 O ILE L 83 7.704 15.144 38.600 1.00 0.00 O +ATOM 1246 CB ILE L 83 7.139 13.145 36.348 1.00 0.00 C +ATOM 1247 CG1 ILE L 83 6.692 11.852 35.668 1.00 0.00 C +ATOM 1248 CG2 ILE L 83 8.380 13.680 35.662 1.00 0.00 C +ATOM 1249 CD1 ILE L 83 5.961 12.102 34.338 1.00 0.00 C +ATOM 1250 H ILE L 83 5.436 13.025 38.049 1.00 0.00 H +ATOM 1251 HA ILE L 83 7.941 12.051 37.913 1.00 0.00 H +ATOM 1252 HB ILE L 83 6.453 13.827 36.277 1.00 0.00 H +ATOM 1253 HG12 ILE L 83 7.467 11.292 35.506 1.00 0.00 H +ATOM 1254 HG13 ILE L 83 6.107 11.362 36.267 1.00 0.00 H +ATOM 1255 HG21 ILE L 83 8.185 13.851 34.727 1.00 0.00 H +ATOM 1256 HG22 ILE L 83 8.657 14.505 36.090 1.00 0.00 H +ATOM 1257 HG23 ILE L 83 9.094 13.027 35.729 1.00 0.00 H +ATOM 1258 HD11 ILE L 83 5.699 11.253 33.948 1.00 0.00 H +ATOM 1259 HD12 ILE L 83 5.171 12.641 34.499 1.00 0.00 H +ATOM 1260 HD13 ILE L 83 6.552 12.570 33.727 1.00 0.00 H +ATOM 1261 N ALA L 84 9.231 13.589 39.247 1.00 0.00 N +ATOM 1262 CA ALA L 84 10.047 14.470 40.082 1.00 0.00 C +ATOM 1263 C ALA L 84 11.359 13.806 40.512 1.00 0.00 C +ATOM 1264 O ALA L 84 11.556 12.618 40.252 1.00 0.00 O +ATOM 1265 CB ALA L 84 9.294 14.833 41.359 1.00 0.00 C +ATOM 1266 H ALA L 84 9.530 12.784 39.209 1.00 0.00 H +ATOM 1267 HA ALA L 84 10.239 15.255 39.545 1.00 0.00 H +ATOM 1268 HB1 ALA L 84 9.844 15.417 41.904 1.00 0.00 H +ATOM 1269 HB2 ALA L 84 8.469 15.288 41.130 1.00 0.00 H +ATOM 1270 HB3 ALA L 84 9.090 14.025 41.855 1.00 0.00 H +ATOM 1271 N THR L 85 12.313 14.524 41.127 1.00 0.00 N +ATOM 1272 CA THR L 85 13.477 13.873 41.723 1.00 0.00 C +ATOM 1273 C THR L 85 13.156 13.881 43.207 1.00 0.00 C +ATOM 1274 O THR L 85 12.779 14.901 43.775 1.00 0.00 O +ATOM 1275 CB THR L 85 14.804 14.632 41.519 1.00 0.00 C +ATOM 1276 OG1 THR L 85 14.978 14.847 40.125 1.00 0.00 O +ATOM 1277 CG2 THR L 85 15.997 13.836 42.040 1.00 0.00 C +ATOM 1278 H THR L 85 12.300 15.380 41.206 1.00 0.00 H +ATOM 1279 HA THR L 85 13.614 13.002 41.319 1.00 0.00 H +ATOM 1280 HB THR L 85 14.762 15.467 42.010 1.00 0.00 H +ATOM 1281 HG1 THR L 85 15.739 15.175 39.985 1.00 0.00 H +ATOM 1282 HG21 THR L 85 16.812 14.342 41.896 1.00 0.00 H +ATOM 1283 HG22 THR L 85 15.885 13.668 42.989 1.00 0.00 H +ATOM 1284 HG23 THR L 85 16.054 12.991 41.567 1.00 0.00 H +ATOM 1285 N TYR L 86 13.311 12.728 43.848 1.00 0.00 N +ATOM 1286 CA TYR L 86 12.974 12.556 45.249 1.00 0.00 C +ATOM 1287 C TYR L 86 14.182 12.453 46.151 1.00 0.00 C +ATOM 1288 O TYR L 86 15.169 11.799 45.832 1.00 0.00 O +ATOM 1289 CB TYR L 86 12.117 11.299 45.424 1.00 0.00 C +ATOM 1290 CG TYR L 86 10.751 11.387 44.758 1.00 0.00 C +ATOM 1291 CD1 TYR L 86 10.602 11.096 43.395 1.00 0.00 C +ATOM 1292 CD2 TYR L 86 9.647 11.763 45.524 1.00 0.00 C +ATOM 1293 CE1 TYR L 86 9.344 11.181 42.798 1.00 0.00 C +ATOM 1294 CE2 TYR L 86 8.389 11.850 44.931 1.00 0.00 C +ATOM 1295 CZ TYR L 86 8.247 11.558 43.573 1.00 0.00 C +ATOM 1296 OH TYR L 86 6.998 11.643 43.001 1.00 0.00 O +ATOM 1297 H TYR L 86 13.619 12.017 43.474 1.00 0.00 H +ATOM 1298 HA TYR L 86 12.486 13.352 45.512 1.00 0.00 H +ATOM 1299 HB2 TYR L 86 12.596 10.538 45.060 1.00 0.00 H +ATOM 1300 HB3 TYR L 86 11.995 11.131 46.371 1.00 0.00 H +ATOM 1301 HD1 TYR L 86 11.341 10.846 42.889 1.00 0.00 H +ATOM 1302 HD2 TYR L 86 9.750 11.955 46.428 1.00 0.00 H +ATOM 1303 HE1 TYR L 86 9.238 10.989 41.894 1.00 0.00 H +ATOM 1304 HE2 TYR L 86 7.649 12.101 45.436 1.00 0.00 H +ATOM 1305 HH TYR L 86 6.484 12.068 43.512 1.00 0.00 H +ATOM 1306 N TYR L 87 14.103 13.115 47.301 1.00 0.00 N +ATOM 1307 CA TYR L 87 15.202 13.100 48.251 1.00 0.00 C +ATOM 1308 C TYR L 87 14.812 12.669 49.654 1.00 0.00 C +ATOM 1309 O TYR L 87 13.699 12.916 50.108 1.00 0.00 O +ATOM 1310 CB TYR L 87 15.817 14.478 48.353 1.00 0.00 C +ATOM 1311 CG TYR L 87 16.403 15.000 47.049 1.00 0.00 C +ATOM 1312 CD1 TYR L 87 17.738 14.727 46.732 1.00 0.00 C +ATOM 1313 CD2 TYR L 87 15.616 15.770 46.187 1.00 0.00 C +ATOM 1314 CE1 TYR L 87 18.289 15.225 45.556 1.00 0.00 C +ATOM 1315 CE2 TYR L 87 16.166 16.267 45.009 1.00 0.00 C +ATOM 1316 CZ TYR L 87 17.496 15.991 44.710 1.00 0.00 C +ATOM 1317 OH TYR L 87 18.040 16.513 43.564 1.00 0.00 O +ATOM 1318 H TYR L 87 13.421 13.578 47.547 1.00 0.00 H +ATOM 1319 HA TYR L 87 15.826 12.444 47.904 1.00 0.00 H +ATOM 1320 HB2 TYR L 87 15.141 15.100 48.664 1.00 0.00 H +ATOM 1321 HB3 TYR L 87 16.516 14.460 49.025 1.00 0.00 H +ATOM 1322 HD1 TYR L 87 18.257 14.213 47.307 1.00 0.00 H +ATOM 1323 HD2 TYR L 87 14.729 15.949 46.400 1.00 0.00 H +ATOM 1324 HE1 TYR L 87 19.176 15.048 45.339 1.00 0.00 H +ATOM 1325 HE2 TYR L 87 15.650 16.778 44.428 1.00 0.00 H +ATOM 1326 HH TYR L 87 18.080 15.915 42.975 1.00 0.00 H +ATOM 1327 N CYS L 88 15.699 11.946 50.338 1.00 0.00 N +ATOM 1328 CA CYS L 88 15.511 11.735 51.760 1.00 0.00 C +ATOM 1329 C CYS L 88 16.321 12.825 52.441 1.00 0.00 C +ATOM 1330 O CYS L 88 17.158 13.492 51.826 1.00 0.00 O +ATOM 1331 CB CYS L 88 16.016 10.377 52.235 1.00 0.00 C +ATOM 1332 SG CYS L 88 17.772 9.998 52.046 1.00 0.00 S +ATOM 1333 H CYS L 88 16.400 11.579 50.001 1.00 0.00 H +ATOM 1334 HA CYS L 88 14.564 11.761 51.970 1.00 0.00 H +ATOM 1335 HB2 CYS L 88 15.795 10.293 53.176 1.00 0.00 H +ATOM 1336 HB3 CYS L 88 15.514 9.694 51.763 1.00 0.00 H +ATOM 1337 N LEU L 89 16.043 13.029 53.722 1.00 0.00 N +ATOM 1338 CA LEU L 89 16.713 14.048 54.505 1.00 0.00 C +ATOM 1339 C LEU L 89 16.689 13.667 55.970 1.00 0.00 C +ATOM 1340 O LEU L 89 15.617 13.594 56.568 1.00 0.00 O +ATOM 1341 CB LEU L 89 16.027 15.402 54.368 1.00 0.00 C +ATOM 1342 CG LEU L 89 16.540 16.515 55.278 1.00 0.00 C +ATOM 1343 CD1 LEU L 89 17.841 17.089 54.757 1.00 0.00 C +ATOM 1344 CD2 LEU L 89 15.485 17.585 55.361 1.00 0.00 C +ATOM 1345 H LEU L 89 15.458 12.577 54.161 1.00 0.00 H +ATOM 1346 HA LEU L 89 17.623 14.113 54.174 1.00 0.00 H +ATOM 1347 HB2 LEU L 89 16.115 15.696 53.448 1.00 0.00 H +ATOM 1348 HB3 LEU L 89 15.080 15.282 54.538 1.00 0.00 H +ATOM 1349 HG LEU L 89 16.718 16.155 56.161 1.00 0.00 H +ATOM 1350 HD11 LEU L 89 18.145 17.793 55.351 1.00 0.00 H +ATOM 1351 HD12 LEU L 89 18.511 16.388 54.716 1.00 0.00 H +ATOM 1352 HD13 LEU L 89 17.701 17.454 53.869 1.00 0.00 H +ATOM 1353 HD21 LEU L 89 15.795 18.302 55.937 1.00 0.00 H +ATOM 1354 HD22 LEU L 89 15.310 17.936 54.474 1.00 0.00 H +ATOM 1355 HD23 LEU L 89 14.669 17.208 55.726 1.00 0.00 H +ATOM 1356 N GLN L 90 17.859 13.444 56.572 1.00 0.00 N +ATOM 1357 CA GLN L 90 17.890 13.187 57.995 1.00 0.00 C +ATOM 1358 C GLN L 90 18.035 14.545 58.657 1.00 0.00 C +ATOM 1359 O GLN L 90 18.791 15.413 58.205 1.00 0.00 O +ATOM 1360 CB GLN L 90 19.071 12.260 58.373 1.00 0.00 C +ATOM 1361 CG GLN L 90 20.523 12.728 58.305 1.00 0.00 C +ATOM 1362 CD GLN L 90 20.929 13.693 59.410 1.00 0.00 C +ATOM 1363 OE1 GLN L 90 20.415 13.632 60.525 1.00 0.00 O +ATOM 1364 NE2 GLN L 90 21.809 14.648 59.135 1.00 0.00 N +ATOM 1365 H GLN L 90 18.624 13.439 56.179 1.00 0.00 H +ATOM 1366 HA GLN L 90 17.085 12.731 58.287 1.00 0.00 H +ATOM 1367 HB2 GLN L 90 18.915 11.966 59.284 1.00 0.00 H +ATOM 1368 HB3 GLN L 90 19.003 11.476 57.806 1.00 0.00 H +ATOM 1369 HG2 GLN L 90 21.103 11.951 58.341 1.00 0.00 H +ATOM 1370 HG3 GLN L 90 20.673 13.155 57.447 1.00 0.00 H +ATOM 1371 HE21 GLN L 90 22.168 14.690 58.355 1.00 0.00 H +ATOM 1372 HE22 GLN L 90 22.020 15.225 59.737 1.00 0.00 H +ATOM 1373 N TYR L 91 17.281 14.744 59.729 1.00 0.00 N +ATOM 1374 CA TYR L 91 17.406 15.966 60.497 1.00 0.00 C +ATOM 1375 C TYR L 91 17.627 15.628 61.974 1.00 0.00 C +ATOM 1376 O TYR L 91 17.242 16.365 62.886 1.00 0.00 O +ATOM 1377 CB TYR L 91 16.140 16.827 60.272 1.00 0.00 C +ATOM 1378 CG TYR L 91 14.803 16.132 60.501 1.00 0.00 C +ATOM 1379 CD1 TYR L 91 14.283 15.288 59.521 1.00 0.00 C +ATOM 1380 CD2 TYR L 91 14.108 16.327 61.695 1.00 0.00 C +ATOM 1381 CE1 TYR L 91 13.074 14.635 59.732 1.00 0.00 C +ATOM 1382 CE2 TYR L 91 12.896 15.674 61.900 1.00 0.00 C +ATOM 1383 CZ TYR L 91 12.392 14.833 60.918 1.00 0.00 C +ATOM 1384 OH TYR L 91 11.196 14.193 61.118 1.00 0.00 O +ATOM 1385 H TYR L 91 16.696 14.187 60.025 1.00 0.00 H +ATOM 1386 HA TYR L 91 18.175 16.480 60.205 1.00 0.00 H +ATOM 1387 HB2 TYR L 91 16.187 17.598 60.859 1.00 0.00 H +ATOM 1388 HB3 TYR L 91 16.157 17.162 59.362 1.00 0.00 H +ATOM 1389 HD1 TYR L 91 14.746 15.161 58.724 1.00 0.00 H +ATOM 1390 HD2 TYR L 91 14.453 16.890 62.350 1.00 0.00 H +ATOM 1391 HE1 TYR L 91 12.727 14.069 59.080 1.00 0.00 H +ATOM 1392 HE2 TYR L 91 12.426 15.801 62.692 1.00 0.00 H +ATOM 1393 HH TYR L 91 10.938 14.321 61.907 1.00 0.00 H +ATOM 1394 N TYR L 92 18.299 14.486 62.203 1.00 0.00 N +ATOM 1395 CA TYR L 92 18.618 14.014 63.544 1.00 0.00 C +ATOM 1396 C TYR L 92 19.750 14.825 64.162 1.00 0.00 C +ATOM 1397 O TYR L 92 19.683 15.191 65.337 1.00 0.00 O +ATOM 1398 CB TYR L 92 19.005 12.522 63.499 1.00 0.00 C +ATOM 1399 CG TYR L 92 19.439 12.001 64.864 1.00 0.00 C +ATOM 1400 CD1 TYR L 92 18.573 12.079 65.968 1.00 0.00 C +ATOM 1401 CD2 TYR L 92 20.743 11.521 65.027 1.00 0.00 C +ATOM 1402 CE1 TYR L 92 19.016 11.694 67.236 1.00 0.00 C +ATOM 1403 CE2 TYR L 92 21.191 11.133 66.290 1.00 0.00 C +ATOM 1404 CZ TYR L 92 20.327 11.226 67.385 1.00 0.00 C +ATOM 1405 OH TYR L 92 20.796 10.870 68.636 1.00 0.00 O +ATOM 1406 H TYR L 92 18.579 13.968 61.576 1.00 0.00 H +ATOM 1407 HA TYR L 92 17.829 14.127 64.097 1.00 0.00 H +ATOM 1408 HB2 TYR L 92 18.250 12.003 63.181 1.00 0.00 H +ATOM 1409 HB3 TYR L 92 19.725 12.395 62.862 1.00 0.00 H +ATOM 1410 HD1 TYR L 92 17.703 12.388 65.854 1.00 0.00 H +ATOM 1411 HD2 TYR L 92 21.311 11.461 64.293 1.00 0.00 H +ATOM 1412 HE1 TYR L 92 18.448 11.748 67.970 1.00 0.00 H +ATOM 1413 HE2 TYR L 92 22.058 10.815 66.403 1.00 0.00 H +ATOM 1414 HH TYR L 92 20.149 10.655 69.127 1.00 0.00 H +ATOM 1415 N ASN L 93 20.811 15.051 63.392 1.00 0.00 N +ATOM 1416 CA ASN L 93 21.908 15.894 63.818 1.00 0.00 C +ATOM 1417 C ASN L 93 22.313 16.638 62.559 1.00 0.00 C +ATOM 1418 O ASN L 93 22.883 16.084 61.613 1.00 0.00 O +ATOM 1419 CB ASN L 93 23.063 15.054 64.342 1.00 0.00 C +ATOM 1420 CG ASN L 93 24.249 15.911 64.762 1.00 0.00 C +ATOM 1421 OD1 ASN L 93 25.311 15.855 64.140 1.00 0.00 O +ATOM 1422 ND2 ASN L 93 24.089 16.733 65.803 1.00 0.00 N +ATOM 1423 H ASN L 93 20.910 14.716 62.606 1.00 0.00 H +ATOM 1424 HA ASN L 93 21.659 16.491 64.541 1.00 0.00 H +ATOM 1425 HB2 ASN L 93 22.761 14.528 65.099 1.00 0.00 H +ATOM 1426 HB3 ASN L 93 23.344 14.429 63.656 1.00 0.00 H +ATOM 1427 HD21 ASN L 93 24.737 17.240 66.054 1.00 0.00 H +ATOM 1428 HD22 ASN L 93 23.338 16.755 66.222 1.00 0.00 H +ATOM 1429 N LEU L 94 21.976 17.934 62.619 1.00 0.00 N +ATOM 1430 CA LEU L 94 22.087 18.878 61.513 1.00 0.00 C +ATOM 1431 C LEU L 94 21.223 18.366 60.342 1.00 0.00 C +ATOM 1432 O LEU L 94 20.175 17.761 60.601 1.00 0.00 O +ATOM 1433 CB LEU L 94 23.585 19.034 61.127 1.00 0.00 C +ATOM 1434 CG LEU L 94 24.616 19.486 62.180 1.00 0.00 C +ATOM 1435 CD1 LEU L 94 25.949 19.724 61.495 1.00 0.00 C +ATOM 1436 CD2 LEU L 94 24.187 20.789 62.852 1.00 0.00 C +ATOM 1437 H LEU L 94 21.665 18.294 63.335 1.00 0.00 H +ATOM 1438 HA LEU L 94 21.760 19.757 61.762 1.00 0.00 H +ATOM 1439 HB2 LEU L 94 23.883 18.178 60.782 1.00 0.00 H +ATOM 1440 HB3 LEU L 94 23.628 19.666 60.393 1.00 0.00 H +ATOM 1441 HG LEU L 94 24.685 18.791 62.853 1.00 0.00 H +ATOM 1442 HD11 LEU L 94 26.604 20.009 62.151 1.00 0.00 H +ATOM 1443 HD12 LEU L 94 26.249 18.902 61.075 1.00 0.00 H +ATOM 1444 HD13 LEU L 94 25.848 20.413 60.820 1.00 0.00 H +ATOM 1445 HD21 LEU L 94 24.852 21.049 63.508 1.00 0.00 H +ATOM 1446 HD22 LEU L 94 24.103 21.486 62.183 1.00 0.00 H +ATOM 1447 HD23 LEU L 94 23.332 20.660 63.292 1.00 0.00 H +ATOM 1448 N ARG L 96 21.561 18.608 59.062 1.00 0.00 N +ATOM 1449 CA ARG L 96 20.810 18.081 57.923 1.00 0.00 C +ATOM 1450 C ARG L 96 21.689 17.485 56.841 1.00 0.00 C +ATOM 1451 O ARG L 96 22.782 17.976 56.552 1.00 0.00 O +ATOM 1452 CB ARG L 96 19.968 19.149 57.243 1.00 0.00 C +ATOM 1453 CG ARG L 96 18.632 19.432 57.901 1.00 0.00 C +ATOM 1454 CD ARG L 96 18.730 20.695 58.715 1.00 0.00 C +ATOM 1455 NE ARG L 96 17.505 20.934 59.459 1.00 0.00 N +ATOM 1456 CZ ARG L 96 17.385 20.602 60.747 1.00 0.00 C +ATOM 1457 NH1 ARG L 96 18.368 20.023 61.434 1.00 0.00 N +ATOM 1458 NH2 ARG L 96 16.264 20.900 61.377 1.00 0.00 N +ATOM 1459 H ARG L 96 22.239 19.087 58.837 1.00 0.00 H +ATOM 1460 HA ARG L 96 20.254 17.391 58.317 1.00 0.00 H +ATOM 1461 HB2 ARG L 96 20.479 19.973 57.213 1.00 0.00 H +ATOM 1462 HB3 ARG L 96 19.810 18.880 56.325 1.00 0.00 H +ATOM 1463 HG2 ARG L 96 17.941 19.524 57.226 1.00 0.00 H +ATOM 1464 HG3 ARG L 96 18.377 18.689 58.469 1.00 0.00 H +ATOM 1465 HD2 ARG L 96 19.478 20.630 59.330 1.00 0.00 H +ATOM 1466 HD3 ARG L 96 18.908 21.448 58.130 1.00 0.00 H +ATOM 1467 HE ARG L 96 16.838 21.300 59.058 1.00 0.00 H +ATOM 1468 HH11 ARG L 96 19.117 19.849 61.049 1.00 0.00 H +ATOM 1469 HH12 ARG L 96 18.254 19.824 62.263 1.00 0.00 H +ATOM 1470 HH21 ARG L 96 15.629 21.300 60.958 1.00 0.00 H +ATOM 1471 HH22 ARG L 96 16.169 20.694 62.207 1.00 0.00 H +ATOM 1472 N THR L 97 21.204 16.397 56.243 1.00 0.00 N +ATOM 1473 CA THR L 97 21.912 15.750 55.152 1.00 0.00 C +ATOM 1474 C THR L 97 20.894 15.192 54.162 1.00 0.00 C +ATOM 1475 O THR L 97 19.972 14.466 54.540 1.00 0.00 O +ATOM 1476 CB THR L 97 22.795 14.589 55.660 1.00 0.00 C +ATOM 1477 OG1 THR L 97 23.647 15.131 56.655 1.00 0.00 O +ATOM 1478 CG2 THR L 97 23.655 13.962 54.563 1.00 0.00 C +ATOM 1479 H THR L 97 20.462 16.020 56.459 1.00 0.00 H +ATOM 1480 HA THR L 97 22.484 16.409 54.729 1.00 0.00 H +ATOM 1481 HB THR L 97 22.219 13.885 55.996 1.00 0.00 H +ATOM 1482 HG1 THR L 97 24.447 15.051 56.413 1.00 0.00 H +ATOM 1483 HG21 THR L 97 24.185 13.242 54.939 1.00 0.00 H +ATOM 1484 HG22 THR L 97 23.082 13.610 53.864 1.00 0.00 H +ATOM 1485 HG23 THR L 97 24.244 14.636 54.189 1.00 0.00 H +ATOM 1486 N PHE L 98 21.016 15.566 52.886 1.00 0.00 N +ATOM 1487 CA PHE L 98 20.170 14.989 51.854 1.00 0.00 C +ATOM 1488 C PHE L 98 20.765 13.709 51.310 1.00 0.00 C +ATOM 1489 O PHE L 98 21.960 13.441 51.438 1.00 0.00 O +ATOM 1490 CB PHE L 98 19.997 15.910 50.665 1.00 0.00 C +ATOM 1491 CG PHE L 98 19.142 17.125 50.938 1.00 0.00 C +ATOM 1492 CD1 PHE L 98 17.749 17.014 50.902 1.00 0.00 C +ATOM 1493 CD2 PHE L 98 19.757 18.342 51.226 1.00 0.00 C +ATOM 1494 CE1 PHE L 98 16.970 18.145 51.159 1.00 0.00 C +ATOM 1495 CE2 PHE L 98 18.971 19.461 51.482 1.00 0.00 C +ATOM 1496 CZ PHE L 98 17.580 19.364 51.449 1.00 0.00 C +ATOM 1497 H PHE L 98 21.581 16.150 52.604 1.00 0.00 H +ATOM 1498 HA PHE L 98 19.316 14.831 52.286 1.00 0.00 H +ATOM 1499 HB2 PHE L 98 20.872 16.204 50.367 1.00 0.00 H +ATOM 1500 HB3 PHE L 98 19.603 15.408 49.935 1.00 0.00 H +ATOM 1501 HD1 PHE L 98 17.346 16.198 50.710 1.00 0.00 H +ATOM 1502 HD2 PHE L 98 20.685 18.406 51.247 1.00 0.00 H +ATOM 1503 HE1 PHE L 98 16.042 18.084 51.136 1.00 0.00 H +ATOM 1504 HE2 PHE L 98 19.374 20.276 51.676 1.00 0.00 H +ATOM 1505 HZ PHE L 98 17.058 20.115 51.621 1.00 0.00 H +ATOM 1506 N GLY L 99 19.905 12.897 50.700 1.00 0.00 N +ATOM 1507 CA GLY L 99 20.374 11.748 49.947 1.00 0.00 C +ATOM 1508 C GLY L 99 20.800 12.247 48.563 1.00 0.00 C +ATOM 1509 O GLY L 99 20.632 13.424 48.216 1.00 0.00 O +ATOM 1510 H GLY L 99 19.051 12.996 50.712 1.00 0.00 H +ATOM 1511 HA2 GLY L 99 21.119 11.324 50.401 1.00 0.00 H +ATOM 1512 HA3 GLY L 99 19.673 11.082 49.869 1.00 0.00 H +ATOM 1513 N GLY L 100 21.350 11.362 47.733 1.00 0.00 N +ATOM 1514 CA GLY L 100 21.772 11.741 46.390 1.00 0.00 C +ATOM 1515 C GLY L 100 20.634 11.972 45.399 1.00 0.00 C +ATOM 1516 O GLY L 100 20.878 12.490 44.309 1.00 0.00 O +ATOM 1517 H GLY L 100 21.487 10.536 47.931 1.00 0.00 H +ATOM 1518 HA2 GLY L 100 22.302 12.551 46.448 1.00 0.00 H +ATOM 1519 HA3 GLY L 100 22.352 11.047 46.040 1.00 0.00 H +ATOM 1520 N GLY L 101 19.391 11.607 45.742 1.00 0.00 N +ATOM 1521 CA GLY L 101 18.252 11.782 44.858 1.00 0.00 C +ATOM 1522 C GLY L 101 17.956 10.586 43.977 1.00 0.00 C +ATOM 1523 O GLY L 101 18.832 9.786 43.637 1.00 0.00 O +ATOM 1524 H GLY L 101 19.194 11.250 46.499 1.00 0.00 H +ATOM 1525 HA2 GLY L 101 17.467 11.978 45.394 1.00 0.00 H +ATOM 1526 HA3 GLY L 101 18.410 12.555 44.294 1.00 0.00 H +ATOM 1527 N THR L 102 16.663 10.484 43.638 1.00 0.00 N +ATOM 1528 CA THR L 102 16.158 9.477 42.719 1.00 0.00 C +ATOM 1529 C THR L 102 15.320 10.222 41.711 1.00 0.00 C +ATOM 1530 O THR L 102 14.235 10.697 42.030 1.00 0.00 O +ATOM 1531 CB THR L 102 15.240 8.421 43.378 1.00 0.00 C +ATOM 1532 OG1 THR L 102 15.943 7.837 44.474 1.00 0.00 O +ATOM 1533 CG2 THR L 102 14.846 7.324 42.380 1.00 0.00 C +ATOM 1534 H THR L 102 16.054 11.008 43.944 1.00 0.00 H +ATOM 1535 HA THR L 102 16.918 9.000 42.350 1.00 0.00 H +ATOM 1536 HB THR L 102 14.426 8.854 43.681 1.00 0.00 H +ATOM 1537 HG1 THR L 102 15.686 7.045 44.582 1.00 0.00 H +ATOM 1538 HG21 THR L 102 14.272 6.677 42.820 1.00 0.00 H +ATOM 1539 HG22 THR L 102 14.372 7.721 41.633 1.00 0.00 H +ATOM 1540 HG23 THR L 102 15.645 6.879 42.056 1.00 0.00 H +ATOM 1541 N LYS L 103 15.827 10.324 40.481 1.00 0.00 N +ATOM 1542 CA LYS L 103 15.107 10.974 39.395 1.00 0.00 C +ATOM 1543 C LYS L 103 14.137 9.943 38.847 1.00 0.00 C +ATOM 1544 O LYS L 103 14.546 8.902 38.334 1.00 0.00 O +ATOM 1545 CB LYS L 103 16.068 11.393 38.305 1.00 0.00 C +ATOM 1546 CG LYS L 103 15.476 12.368 37.298 1.00 0.00 C +ATOM 1547 CD LYS L 103 16.639 12.862 36.456 1.00 0.00 C +ATOM 1548 CE LYS L 103 16.347 14.215 35.814 1.00 0.00 C +ATOM 1549 NZ LYS L 103 17.489 14.603 35.007 1.00 0.00 N +ATOM 1550 H LYS L 103 16.598 10.017 40.257 1.00 0.00 H +ATOM 1551 HA LYS L 103 14.648 11.768 39.709 1.00 0.00 H +ATOM 1552 HB2 LYS L 103 16.849 11.799 38.713 1.00 0.00 H +ATOM 1553 HB3 LYS L 103 16.373 10.602 37.834 1.00 0.00 H +ATOM 1554 HG2 LYS L 103 14.808 11.933 36.745 1.00 0.00 H +ATOM 1555 HG3 LYS L 103 15.035 13.106 37.748 1.00 0.00 H +ATOM 1556 HD2 LYS L 103 17.432 12.933 37.011 1.00 0.00 H +ATOM 1557 HD3 LYS L 103 16.835 12.212 35.763 1.00 0.00 H +ATOM 1558 HE2 LYS L 103 15.550 14.161 35.264 1.00 0.00 H +ATOM 1559 HE3 LYS L 103 16.176 14.882 36.498 1.00 0.00 H +ATOM 1560 HZ1 LYS L 103 17.206 15.003 34.264 1.00 0.00 H +ATOM 1561 HZ2 LYS L 103 18.002 15.165 35.469 1.00 0.00 H +ATOM 1562 HZ3 LYS L 103 17.961 13.879 34.792 1.00 0.00 H +ATOM 1563 N LEU L 104 12.839 10.214 39.010 1.00 0.00 N +ATOM 1564 CA LEU L 104 11.804 9.287 38.583 1.00 0.00 C +ATOM 1565 C LEU L 104 11.102 9.670 37.284 1.00 0.00 C +ATOM 1566 O LEU L 104 10.701 10.811 37.046 1.00 0.00 O +ATOM 1567 CB LEU L 104 10.752 9.143 39.702 1.00 0.00 C +ATOM 1568 CG LEU L 104 9.508 8.250 39.513 1.00 0.00 C +ATOM 1569 CD1 LEU L 104 9.917 6.790 39.399 1.00 0.00 C +ATOM 1570 CD2 LEU L 104 8.573 8.413 40.704 1.00 0.00 C +ATOM 1571 H LEU L 104 12.542 10.937 39.369 1.00 0.00 H +ATOM 1572 HA LEU L 104 12.258 8.448 38.406 1.00 0.00 H +ATOM 1573 HB2 LEU L 104 11.217 8.819 40.489 1.00 0.00 H +ATOM 1574 HB3 LEU L 104 10.432 10.035 39.908 1.00 0.00 H +ATOM 1575 HG LEU L 104 9.055 8.519 38.699 1.00 0.00 H +ATOM 1576 HD11 LEU L 104 9.126 6.241 39.281 1.00 0.00 H +ATOM 1577 HD12 LEU L 104 10.506 6.677 38.636 1.00 0.00 H +ATOM 1578 HD13 LEU L 104 10.380 6.519 40.207 1.00 0.00 H +ATOM 1579 HD21 LEU L 104 7.792 7.850 40.582 1.00 0.00 H +ATOM 1580 HD22 LEU L 104 9.035 8.153 41.516 1.00 0.00 H +ATOM 1581 HD23 LEU L 104 8.295 9.340 40.773 1.00 0.00 H +ATOM 1582 N GLU L 105 10.983 8.625 36.465 1.00 0.00 N +ATOM 1583 CA GLU L 105 10.250 8.641 35.212 1.00 0.00 C +ATOM 1584 C GLU L 105 9.065 7.695 35.352 1.00 0.00 C +ATOM 1585 O GLU L 105 9.165 6.652 35.997 1.00 0.00 O +ATOM 1586 CB GLU L 105 11.122 8.148 34.070 1.00 0.00 C +ATOM 1587 CG GLU L 105 10.343 7.826 32.778 1.00 0.00 C +ATOM 1588 CD GLU L 105 11.160 7.131 31.716 1.00 0.00 C +ATOM 1589 OE1 GLU L 105 11.933 7.797 31.037 1.00 0.00 O +ATOM 1590 OE2 GLU L 105 11.013 5.925 31.560 1.00 0.00 O +ATOM 1591 H GLU L 105 11.342 7.862 36.635 1.00 0.00 H +ATOM 1592 HA GLU L 105 9.965 9.548 35.019 1.00 0.00 H +ATOM 1593 HB2 GLU L 105 11.792 8.821 33.873 1.00 0.00 H +ATOM 1594 HB3 GLU L 105 11.596 7.352 34.358 1.00 0.00 H +ATOM 1595 HG2 GLU L 105 9.582 7.268 33.002 1.00 0.00 H +ATOM 1596 HG3 GLU L 105 9.991 8.652 32.411 1.00 0.00 H +ATOM 1597 N ILE L 106 7.935 8.055 34.738 1.00 0.00 N +ATOM 1598 CA ILE L 106 6.782 7.168 34.689 1.00 0.00 C +ATOM 1599 C ILE L 106 6.458 6.852 33.237 1.00 0.00 C +ATOM 1600 O ILE L 106 6.225 7.723 32.397 1.00 0.00 O +ATOM 1601 CB ILE L 106 5.594 7.845 35.428 1.00 0.00 C +ATOM 1602 CG1 ILE L 106 5.904 7.715 36.919 1.00 0.00 C +ATOM 1603 CG2 ILE L 106 4.235 7.202 35.131 1.00 0.00 C +ATOM 1604 CD1 ILE L 106 5.116 8.670 37.823 1.00 0.00 C +ATOM 1605 H ILE L 106 7.820 8.811 34.344 1.00 0.00 H +ATOM 1606 HA ILE L 106 6.968 6.328 35.136 1.00 0.00 H +ATOM 1607 HB ILE L 106 5.515 8.764 35.129 1.00 0.00 H +ATOM 1608 HG12 ILE L 106 5.723 6.803 37.196 1.00 0.00 H +ATOM 1609 HG13 ILE L 106 6.852 7.869 37.054 1.00 0.00 H +ATOM 1610 HG21 ILE L 106 3.541 7.670 35.621 1.00 0.00 H +ATOM 1611 HG22 ILE L 106 4.052 7.257 34.180 1.00 0.00 H +ATOM 1612 HG23 ILE L 106 4.251 6.271 35.403 1.00 0.00 H +ATOM 1613 HD11 ILE L 106 5.370 8.524 38.748 1.00 0.00 H +ATOM 1614 HD12 ILE L 106 5.313 9.587 37.575 1.00 0.00 H +ATOM 1615 HD13 ILE L 106 4.166 8.504 37.719 1.00 0.00 H +ATOM 1616 N LYS L 107 6.493 5.540 32.987 1.00 0.00 N +ATOM 1617 CA LYS L 107 6.196 4.953 31.697 1.00 0.00 C +ATOM 1618 C LYS L 107 4.838 5.319 31.160 1.00 0.00 C +ATOM 1619 O LYS L 107 3.892 5.706 31.853 1.00 0.00 O +ATOM 1620 CB LYS L 107 6.238 3.437 31.728 1.00 0.00 C +ATOM 1621 CG LYS L 107 7.562 2.894 32.161 1.00 0.00 C +ATOM 1622 CD LYS L 107 7.549 1.403 31.977 1.00 0.00 C +ATOM 1623 CE LYS L 107 8.864 0.853 32.474 1.00 0.00 C +ATOM 1624 NZ LYS L 107 9.998 1.456 31.807 1.00 0.00 N +ATOM 1625 H LYS L 107 6.697 4.958 33.586 1.00 0.00 H +ATOM 1626 HA LYS L 107 6.889 5.316 31.123 1.00 0.00 H +ATOM 1627 HB2 LYS L 107 5.549 3.112 32.329 1.00 0.00 H +ATOM 1628 HB3 LYS L 107 6.028 3.095 30.845 1.00 0.00 H +ATOM 1629 HG2 LYS L 107 8.276 3.292 31.639 1.00 0.00 H +ATOM 1630 HG3 LYS L 107 7.731 3.118 33.090 1.00 0.00 H +ATOM 1631 HD2 LYS L 107 6.811 1.008 32.467 1.00 0.00 H +ATOM 1632 HD3 LYS L 107 7.421 1.179 31.042 1.00 0.00 H +ATOM 1633 HE2 LYS L 107 8.935 1.004 33.429 1.00 0.00 H +ATOM 1634 HE3 LYS L 107 8.883 -0.107 32.337 1.00 0.00 H +ATOM 1635 HZ1 LYS L 107 10.695 0.904 31.848 1.00 0.00 H +ATOM 1636 HZ2 LYS L 107 9.793 1.612 30.955 1.00 0.00 H +ATOM 1637 HZ3 LYS L 107 10.204 2.224 32.207 1.00 0.00 H +ATOM 1638 N ARG L 108 4.829 5.099 29.849 1.00 0.00 N +ATOM 1639 CA ARG L 108 3.709 5.459 29.017 1.00 0.00 C +ATOM 1640 C ARG L 108 3.705 4.649 27.723 1.00 0.00 C +ATOM 1641 O ARG L 108 4.660 3.974 27.315 1.00 0.00 O +ATOM 1642 CB ARG L 108 3.884 6.922 28.781 1.00 0.00 C +ATOM 1643 CG ARG L 108 2.854 7.643 28.019 1.00 0.00 C +ATOM 1644 CD ARG L 108 3.677 8.436 27.042 1.00 0.00 C +ATOM 1645 NE ARG L 108 2.912 9.583 26.653 1.00 0.00 N +ATOM 1646 CZ ARG L 108 1.890 9.520 25.808 1.00 0.00 C +ATOM 1647 NH1 ARG L 108 1.491 8.392 25.221 1.00 0.00 N +ATOM 1648 NH2 ARG L 108 1.194 10.629 25.636 1.00 0.00 N +ATOM 1649 H ARG L 108 5.481 4.734 29.423 1.00 0.00 H +ATOM 1650 HA ARG L 108 2.852 5.267 29.429 1.00 0.00 H +ATOM 1651 HB2 ARG L 108 3.964 7.352 29.647 1.00 0.00 H +ATOM 1652 HB3 ARG L 108 4.730 7.047 28.323 1.00 0.00 H +ATOM 1653 HG2 ARG L 108 2.244 7.036 27.570 1.00 0.00 H +ATOM 1654 HG3 ARG L 108 2.317 8.216 28.588 1.00 0.00 H +ATOM 1655 HD2 ARG L 108 4.516 8.708 27.446 1.00 0.00 H +ATOM 1656 HD3 ARG L 108 3.898 7.896 26.267 1.00 0.00 H +ATOM 1657 HE ARG L 108 3.125 10.348 26.982 1.00 0.00 H +ATOM 1658 HH11 ARG L 108 1.902 7.654 25.383 1.00 0.00 H +ATOM 1659 HH12 ARG L 108 0.822 8.402 24.680 1.00 0.00 H +ATOM 1660 HH21 ARG L 108 1.412 11.344 26.062 1.00 0.00 H +ATOM 1661 HH22 ARG L 108 0.523 10.636 25.098 1.00 0.00 H +ATOM 1662 N ALA L 109 2.536 4.747 27.095 1.00 0.00 N +ATOM 1663 CA ALA L 109 2.331 4.209 25.776 1.00 0.00 C +ATOM 1664 C ALA L 109 3.253 4.988 24.845 1.00 0.00 C +ATOM 1665 O ALA L 109 3.395 6.215 24.922 1.00 0.00 O +ATOM 1666 CB ALA L 109 0.891 4.417 25.360 1.00 0.00 C +ATOM 1667 H ALA L 109 1.844 5.130 27.431 1.00 0.00 H +ATOM 1668 HA ALA L 109 2.521 3.258 25.747 1.00 0.00 H +ATOM 1669 HB1 ALA L 109 0.755 4.054 24.471 1.00 0.00 H +ATOM 1670 HB2 ALA L 109 0.304 3.965 25.987 1.00 0.00 H +ATOM 1671 HB3 ALA L 109 0.689 5.366 25.355 1.00 0.00 H +ATOM 1672 N ASP L 110 3.977 4.213 24.040 1.00 0.00 N +ATOM 1673 CA ASP L 110 4.868 4.756 23.030 1.00 0.00 C +ATOM 1674 C ASP L 110 4.225 5.800 22.150 1.00 0.00 C +ATOM 1675 O ASP L 110 3.097 5.640 21.689 1.00 0.00 O +ATOM 1676 CB ASP L 110 5.374 3.628 22.172 1.00 0.00 C +ATOM 1677 CG ASP L 110 6.492 2.817 22.805 1.00 0.00 C +ATOM 1678 OD1 ASP L 110 6.601 2.716 24.033 1.00 0.00 O +ATOM 1679 OD2 ASP L 110 7.265 2.284 22.022 1.00 0.00 O +ATOM 1680 H ASP L 110 3.962 3.354 24.068 1.00 0.00 H +ATOM 1681 HA ASP L 110 5.591 5.200 23.500 1.00 0.00 H +ATOM 1682 HB2 ASP L 110 4.635 3.035 21.966 1.00 0.00 H +ATOM 1683 HB3 ASP L 110 5.689 3.992 21.330 1.00 0.00 H +ATOM 1684 N ALA L 111 4.943 6.900 21.980 1.00 0.00 N +ATOM 1685 CA ALA L 111 4.393 7.985 21.213 1.00 0.00 C +ATOM 1686 C ALA L 111 5.404 8.479 20.201 1.00 0.00 C +ATOM 1687 O ALA L 111 6.572 8.716 20.509 1.00 0.00 O +ATOM 1688 CB ALA L 111 4.000 9.117 22.155 1.00 0.00 C +ATOM 1689 H ALA L 111 5.732 7.031 22.295 1.00 0.00 H +ATOM 1690 HA ALA L 111 3.608 7.674 20.735 1.00 0.00 H +ATOM 1691 HB1 ALA L 111 3.628 9.851 21.642 1.00 0.00 H +ATOM 1692 HB2 ALA L 111 3.337 8.797 22.787 1.00 0.00 H +ATOM 1693 HB3 ALA L 111 4.784 9.424 22.637 1.00 0.00 H +ATOM 1694 N ALA L 112 4.946 8.571 18.952 1.00 0.00 N +ATOM 1695 CA ALA L 112 5.811 9.043 17.891 1.00 0.00 C +ATOM 1696 C ALA L 112 5.942 10.562 17.976 1.00 0.00 C +ATOM 1697 O ALA L 112 4.977 11.264 18.305 1.00 0.00 O +ATOM 1698 CB ALA L 112 5.231 8.655 16.540 1.00 0.00 C +ATOM 1699 H ALA L 112 4.147 8.366 18.707 1.00 0.00 H +ATOM 1700 HA ALA L 112 6.687 8.637 17.989 1.00 0.00 H +ATOM 1701 HB1 ALA L 112 5.814 8.974 15.834 1.00 0.00 H +ATOM 1702 HB2 ALA L 112 5.155 7.690 16.485 1.00 0.00 H +ATOM 1703 HB3 ALA L 112 4.353 9.054 16.438 1.00 0.00 H +ATOM 1704 N PRO L 113 7.152 11.090 17.744 1.00 0.00 N +ATOM 1705 CA PRO L 113 7.441 12.516 17.751 1.00 0.00 C +ATOM 1706 C PRO L 113 6.879 13.315 16.586 1.00 0.00 C +ATOM 1707 O PRO L 113 6.616 12.807 15.493 1.00 0.00 O +ATOM 1708 CB PRO L 113 8.943 12.571 17.817 1.00 0.00 C +ATOM 1709 CG PRO L 113 9.355 11.339 17.043 1.00 0.00 C +ATOM 1710 CD PRO L 113 8.377 10.316 17.561 1.00 0.00 C +ATOM 1711 HA PRO L 113 6.998 12.946 18.499 1.00 0.00 H +ATOM 1712 HB2 PRO L 113 9.292 13.382 17.416 1.00 0.00 H +ATOM 1713 HB3 PRO L 113 9.265 12.546 18.732 1.00 0.00 H +ATOM 1714 HG2 PRO L 113 9.276 11.467 16.085 1.00 0.00 H +ATOM 1715 HG3 PRO L 113 10.275 11.087 17.221 1.00 0.00 H +ATOM 1716 HD2 PRO L 113 8.251 9.589 16.931 1.00 0.00 H +ATOM 1717 HD3 PRO L 113 8.679 9.921 18.394 1.00 0.00 H +ATOM 1718 N THR L 114 6.666 14.596 16.857 1.00 0.00 N +ATOM 1719 CA THR L 114 6.260 15.532 15.830 1.00 0.00 C +ATOM 1720 C THR L 114 7.536 16.300 15.553 1.00 0.00 C +ATOM 1721 O THR L 114 8.082 16.969 16.426 1.00 0.00 O +ATOM 1722 CB THR L 114 5.144 16.434 16.360 1.00 0.00 C +ATOM 1723 OG1 THR L 114 4.023 15.563 16.468 1.00 0.00 O +ATOM 1724 CG2 THR L 114 4.819 17.636 15.485 1.00 0.00 C +ATOM 1725 H THR L 114 6.753 14.942 17.639 1.00 0.00 H +ATOM 1726 HA THR L 114 5.899 15.119 15.030 1.00 0.00 H +ATOM 1727 HB THR L 114 5.413 16.842 17.198 1.00 0.00 H +ATOM 1728 HG1 THR L 114 3.332 16.014 16.625 1.00 0.00 H +ATOM 1729 HG21 THR L 114 4.105 18.150 15.893 1.00 0.00 H +ATOM 1730 HG22 THR L 114 5.608 18.194 15.395 1.00 0.00 H +ATOM 1731 HG23 THR L 114 4.537 17.331 14.608 1.00 0.00 H +ATOM 1732 N VAL L 115 8.025 16.137 14.324 1.00 0.00 N +ATOM 1733 CA VAL L 115 9.276 16.735 13.878 1.00 0.00 C +ATOM 1734 C VAL L 115 9.022 18.050 13.147 1.00 0.00 C +ATOM 1735 O VAL L 115 8.034 18.184 12.426 1.00 0.00 O +ATOM 1736 CB VAL L 115 10.009 15.727 12.955 1.00 0.00 C +ATOM 1737 CG1 VAL L 115 11.437 16.197 12.701 1.00 0.00 C +ATOM 1738 CG2 VAL L 115 10.045 14.353 13.602 1.00 0.00 C +ATOM 1739 H VAL L 115 7.631 15.669 13.720 1.00 0.00 H +ATOM 1740 HA VAL L 115 9.831 16.934 14.649 1.00 0.00 H +ATOM 1741 HB VAL L 115 9.529 15.674 12.114 1.00 0.00 H +ATOM 1742 HG11 VAL L 115 11.889 15.562 12.123 1.00 0.00 H +ATOM 1743 HG12 VAL L 115 11.420 17.067 12.273 1.00 0.00 H +ATOM 1744 HG13 VAL L 115 11.912 16.261 13.544 1.00 0.00 H +ATOM 1745 HG21 VAL L 115 10.505 13.731 13.017 1.00 0.00 H +ATOM 1746 HG22 VAL L 115 10.514 14.406 14.449 1.00 0.00 H +ATOM 1747 HG23 VAL L 115 9.139 14.043 13.754 1.00 0.00 H +ATOM 1748 N SER L 116 9.906 19.036 13.331 1.00 0.00 N +ATOM 1749 CA SER L 116 9.785 20.328 12.681 1.00 0.00 C +ATOM 1750 C SER L 116 11.145 20.912 12.379 1.00 0.00 C +ATOM 1751 O SER L 116 11.922 21.217 13.285 1.00 0.00 O +ATOM 1752 CB SER L 116 9.046 21.325 13.547 1.00 0.00 C +ATOM 1753 OG SER L 116 7.642 21.172 13.489 1.00 0.00 O +ATOM 1754 H SER L 116 10.595 18.966 13.841 1.00 0.00 H +ATOM 1755 HA SER L 116 9.290 20.173 11.861 1.00 0.00 H +ATOM 1756 HB2 SER L 116 9.339 21.227 14.466 1.00 0.00 H +ATOM 1757 HB3 SER L 116 9.280 22.224 13.268 1.00 0.00 H +ATOM 1758 HG SER L 116 7.455 20.397 13.226 1.00 0.00 H +ATOM 1759 N ILE L 117 11.437 21.060 11.082 1.00 0.00 N +ATOM 1760 CA ILE L 117 12.696 21.649 10.650 1.00 0.00 C +ATOM 1761 C ILE L 117 12.467 23.133 10.392 1.00 0.00 C +ATOM 1762 O ILE L 117 11.388 23.578 9.984 1.00 0.00 O +ATOM 1763 CB ILE L 117 13.213 20.884 9.380 1.00 0.00 C +ATOM 1764 CG1 ILE L 117 14.697 21.161 9.242 1.00 0.00 C +ATOM 1765 CG2 ILE L 117 12.490 21.324 8.094 1.00 0.00 C +ATOM 1766 CD1 ILE L 117 15.488 20.051 8.565 1.00 0.00 C +ATOM 1767 H ILE L 117 10.915 20.824 10.441 1.00 0.00 H +ATOM 1768 HA ILE L 117 13.382 21.567 11.331 1.00 0.00 H +ATOM 1769 HB ILE L 117 13.035 19.938 9.496 1.00 0.00 H +ATOM 1770 HG12 ILE L 117 14.815 21.981 8.737 1.00 0.00 H +ATOM 1771 HG13 ILE L 117 15.069 21.315 10.125 1.00 0.00 H +ATOM 1772 HG21 ILE L 117 12.841 20.827 7.339 1.00 0.00 H +ATOM 1773 HG22 ILE L 117 11.540 21.150 8.181 1.00 0.00 H +ATOM 1774 HG23 ILE L 117 12.633 22.273 7.950 1.00 0.00 H +ATOM 1775 HD11 ILE L 117 16.423 20.304 8.515 1.00 0.00 H +ATOM 1776 HD12 ILE L 117 15.401 19.232 9.078 1.00 0.00 H +ATOM 1777 HD13 ILE L 117 15.144 19.908 7.669 1.00 0.00 H +ATOM 1778 N PHE L 118 13.505 23.902 10.726 1.00 0.00 N +ATOM 1779 CA PHE L 118 13.479 25.351 10.608 1.00 0.00 C +ATOM 1780 C PHE L 118 14.781 25.820 9.980 1.00 0.00 C +ATOM 1781 O PHE L 118 15.866 25.437 10.427 1.00 0.00 O +ATOM 1782 CB PHE L 118 13.327 26.031 11.977 1.00 0.00 C +ATOM 1783 CG PHE L 118 12.008 25.681 12.648 1.00 0.00 C +ATOM 1784 CD1 PHE L 118 10.869 26.453 12.406 1.00 0.00 C +ATOM 1785 CD2 PHE L 118 11.938 24.561 13.481 1.00 0.00 C +ATOM 1786 CE1 PHE L 118 9.658 26.097 13.000 1.00 0.00 C +ATOM 1787 CE2 PHE L 118 10.725 24.216 14.064 1.00 0.00 C +ATOM 1788 CZ PHE L 118 9.584 24.978 13.827 1.00 0.00 C +ATOM 1789 H PHE L 118 14.247 23.590 11.029 1.00 0.00 H +ATOM 1790 HA PHE L 118 12.717 25.592 10.059 1.00 0.00 H +ATOM 1791 HB2 PHE L 118 14.061 25.765 12.552 1.00 0.00 H +ATOM 1792 HB3 PHE L 118 13.387 26.993 11.867 1.00 0.00 H +ATOM 1793 HD1 PHE L 118 10.918 27.199 11.853 1.00 0.00 H +ATOM 1794 HD2 PHE L 118 12.698 24.050 13.644 1.00 0.00 H +ATOM 1795 HE1 PHE L 118 8.897 26.608 12.843 1.00 0.00 H +ATOM 1796 HE2 PHE L 118 10.675 23.470 14.617 1.00 0.00 H +ATOM 1797 HZ PHE L 118 8.775 24.741 14.219 1.00 0.00 H +ATOM 1798 N PRO L 119 14.707 26.650 8.929 1.00 0.00 N +ATOM 1799 CA PRO L 119 15.851 27.306 8.306 1.00 0.00 C +ATOM 1800 C PRO L 119 16.579 28.243 9.259 1.00 0.00 C +ATOM 1801 O PRO L 119 16.028 28.635 10.292 1.00 0.00 O +ATOM 1802 CB PRO L 119 15.254 28.022 7.117 1.00 0.00 C +ATOM 1803 CG PRO L 119 14.008 27.233 6.815 1.00 0.00 C +ATOM 1804 CD PRO L 119 13.478 26.975 8.206 1.00 0.00 C +ATOM 1805 HA PRO L 119 16.541 26.676 8.044 1.00 0.00 H +ATOM 1806 HB2 PRO L 119 15.049 28.947 7.324 1.00 0.00 H +ATOM 1807 HB3 PRO L 119 15.863 28.029 6.362 1.00 0.00 H +ATOM 1808 HG2 PRO L 119 13.380 27.734 6.271 1.00 0.00 H +ATOM 1809 HG3 PRO L 119 14.202 26.410 6.339 1.00 0.00 H +ATOM 1810 HD2 PRO L 119 13.031 27.752 8.576 1.00 0.00 H +ATOM 1811 HD3 PRO L 119 12.840 26.245 8.224 1.00 0.00 H +ATOM 1812 N PRO L 120 17.819 28.643 8.966 1.00 0.00 N +ATOM 1813 CA PRO L 120 18.421 29.831 9.554 1.00 0.00 C +ATOM 1814 C PRO L 120 17.625 31.087 9.245 1.00 0.00 C +ATOM 1815 O PRO L 120 17.040 31.266 8.170 1.00 0.00 O +ATOM 1816 CB PRO L 120 19.829 29.860 8.995 1.00 0.00 C +ATOM 1817 CG PRO L 120 19.701 29.070 7.727 1.00 0.00 C +ATOM 1818 CD PRO L 120 18.780 27.925 8.137 1.00 0.00 C +ATOM 1819 HA PRO L 120 18.429 29.801 10.524 1.00 0.00 H +ATOM 1820 HB2 PRO L 120 20.130 30.766 8.825 1.00 0.00 H +ATOM 1821 HB3 PRO L 120 20.467 29.459 9.606 1.00 0.00 H +ATOM 1822 HG2 PRO L 120 19.320 29.600 7.009 1.00 0.00 H +ATOM 1823 HG3 PRO L 120 20.561 28.747 7.415 1.00 0.00 H +ATOM 1824 HD2 PRO L 120 18.362 27.496 7.374 1.00 0.00 H +ATOM 1825 HD3 PRO L 120 19.248 27.233 8.630 1.00 0.00 H +ATOM 1826 N SER L 121 17.620 31.931 10.272 1.00 0.00 N +ATOM 1827 CA SER L 121 16.936 33.202 10.214 1.00 0.00 C +ATOM 1828 C SER L 121 17.805 34.168 9.427 1.00 0.00 C +ATOM 1829 O SER L 121 19.032 34.011 9.371 1.00 0.00 O +ATOM 1830 CB SER L 121 16.706 33.722 11.629 1.00 0.00 C +ATOM 1831 OG SER L 121 17.922 33.733 12.362 1.00 0.00 O +ATOM 1832 H SER L 121 18.015 31.776 11.020 1.00 0.00 H +ATOM 1833 HA SER L 121 16.073 33.108 9.780 1.00 0.00 H +ATOM 1834 HB2 SER L 121 16.336 34.618 11.593 1.00 0.00 H +ATOM 1835 HB3 SER L 121 16.055 33.164 12.082 1.00 0.00 H +ATOM 1836 HG SER L 121 18.131 32.947 12.571 1.00 0.00 H +ATOM 1837 N SER L 122 17.182 35.184 8.819 1.00 0.00 N +ATOM 1838 CA SER L 122 17.956 36.133 8.043 1.00 0.00 C +ATOM 1839 C SER L 122 18.779 37.032 8.957 1.00 0.00 C +ATOM 1840 O SER L 122 19.748 37.649 8.520 1.00 0.00 O +ATOM 1841 CB SER L 122 17.011 36.946 7.144 1.00 0.00 C +ATOM 1842 OG SER L 122 16.065 37.749 7.823 1.00 0.00 O +ATOM 1843 H SER L 122 16.335 35.332 8.846 1.00 0.00 H +ATOM 1844 HA SER L 122 18.582 35.655 7.477 1.00 0.00 H +ATOM 1845 HB2 SER L 122 17.546 37.518 6.572 1.00 0.00 H +ATOM 1846 HB3 SER L 122 16.534 36.332 6.564 1.00 0.00 H +ATOM 1847 HG SER L 122 15.592 38.159 7.263 1.00 0.00 H +ATOM 1848 N GLU L 123 18.436 37.064 10.254 1.00 0.00 N +ATOM 1849 CA GLU L 123 19.190 37.806 11.250 1.00 0.00 C +ATOM 1850 C GLU L 123 20.448 37.017 11.542 1.00 0.00 C +ATOM 1851 O GLU L 123 21.520 37.616 11.603 1.00 0.00 O +ATOM 1852 CB GLU L 123 18.413 37.974 12.553 1.00 0.00 C +ATOM 1853 CG GLU L 123 17.189 38.882 12.458 1.00 0.00 C +ATOM 1854 CD GLU L 123 15.842 38.235 12.127 1.00 0.00 C +ATOM 1855 OE1 GLU L 123 15.766 37.249 11.387 1.00 0.00 O +ATOM 1856 OE2 GLU L 123 14.841 38.740 12.630 1.00 0.00 O +ATOM 1857 H GLU L 123 17.753 36.650 10.573 1.00 0.00 H +ATOM 1858 HA GLU L 123 19.379 38.692 10.903 1.00 0.00 H +ATOM 1859 HB2 GLU L 123 18.128 37.099 12.859 1.00 0.00 H +ATOM 1860 HB3 GLU L 123 19.012 38.330 13.228 1.00 0.00 H +ATOM 1861 HG2 GLU L 123 17.096 39.346 13.305 1.00 0.00 H +ATOM 1862 HG3 GLU L 123 17.370 39.555 11.784 1.00 0.00 H +ATOM 1863 N GLN L 124 20.365 35.682 11.688 1.00 0.00 N +ATOM 1864 CA GLN L 124 21.564 34.887 11.893 1.00 0.00 C +ATOM 1865 C GLN L 124 22.508 34.990 10.708 1.00 0.00 C +ATOM 1866 O GLN L 124 23.708 35.096 10.916 1.00 0.00 O +ATOM 1867 CB GLN L 124 21.247 33.429 12.091 1.00 0.00 C +ATOM 1868 CG GLN L 124 22.510 32.825 12.669 1.00 0.00 C +ATOM 1869 CD GLN L 124 22.465 31.341 12.916 1.00 0.00 C +ATOM 1870 OE1 GLN L 124 21.474 30.646 12.690 1.00 0.00 O +ATOM 1871 NE2 GLN L 124 23.607 30.861 13.393 1.00 0.00 N +ATOM 1872 H GLN L 124 19.631 35.234 11.670 1.00 0.00 H +ATOM 1873 HA GLN L 124 21.983 35.245 12.692 1.00 0.00 H +ATOM 1874 HB2 GLN L 124 20.495 33.312 12.693 1.00 0.00 H +ATOM 1875 HB3 GLN L 124 21.008 33.005 11.252 1.00 0.00 H +ATOM 1876 HG2 GLN L 124 23.246 33.014 12.066 1.00 0.00 H +ATOM 1877 HG3 GLN L 124 22.709 33.271 13.507 1.00 0.00 H +ATOM 1878 HE21 GLN L 124 24.270 31.390 13.534 1.00 0.00 H +ATOM 1879 HE22 GLN L 124 23.683 30.021 13.561 1.00 0.00 H +ATOM 1880 N LEU L 125 22.016 35.004 9.467 1.00 0.00 N +ATOM 1881 CA LEU L 125 22.892 35.148 8.315 1.00 0.00 C +ATOM 1882 C LEU L 125 23.589 36.515 8.184 1.00 0.00 C +ATOM 1883 O LEU L 125 24.397 36.718 7.277 1.00 0.00 O +ATOM 1884 CB LEU L 125 22.052 34.798 7.080 1.00 0.00 C +ATOM 1885 CG LEU L 125 21.520 33.355 7.042 1.00 0.00 C +ATOM 1886 CD1 LEU L 125 20.537 33.200 5.903 1.00 0.00 C +ATOM 1887 CD2 LEU L 125 22.667 32.380 6.877 1.00 0.00 C +ATOM 1888 H LEU L 125 21.181 34.931 9.276 1.00 0.00 H +ATOM 1889 HA LEU L 125 23.644 34.544 8.421 1.00 0.00 H +ATOM 1890 HB2 LEU L 125 21.299 35.407 7.035 1.00 0.00 H +ATOM 1891 HB3 LEU L 125 22.589 34.951 6.287 1.00 0.00 H +ATOM 1892 HG LEU L 125 21.067 33.164 7.878 1.00 0.00 H +ATOM 1893 HD11 LEU L 125 20.205 32.289 5.884 1.00 0.00 H +ATOM 1894 HD12 LEU L 125 19.795 33.812 6.030 1.00 0.00 H +ATOM 1895 HD13 LEU L 125 20.980 33.400 5.064 1.00 0.00 H +ATOM 1896 HD21 LEU L 125 22.321 31.474 6.854 1.00 0.00 H +ATOM 1897 HD22 LEU L 125 23.135 32.568 6.048 1.00 0.00 H +ATOM 1898 HD23 LEU L 125 23.281 32.473 7.623 1.00 0.00 H +ATOM 1899 N THR L 126 23.327 37.474 9.098 1.00 0.00 N +ATOM 1900 CA THR L 126 24.066 38.742 9.205 1.00 0.00 C +ATOM 1901 C THR L 126 25.475 38.421 9.734 1.00 0.00 C +ATOM 1902 O THR L 126 26.456 39.130 9.491 1.00 0.00 O +ATOM 1903 CB THR L 126 23.394 39.718 10.209 1.00 0.00 C +ATOM 1904 OG1 THR L 126 22.006 39.761 9.921 1.00 0.00 O +ATOM 1905 CG2 THR L 126 23.933 41.125 10.092 1.00 0.00 C +ATOM 1906 H THR L 126 22.701 37.398 9.682 1.00 0.00 H +ATOM 1907 HA THR L 126 24.084 39.163 8.331 1.00 0.00 H +ATOM 1908 HB THR L 126 23.577 39.396 11.105 1.00 0.00 H +ATOM 1909 HG1 THR L 126 21.612 39.154 10.348 1.00 0.00 H +ATOM 1910 HG21 THR L 126 23.486 41.697 10.735 1.00 0.00 H +ATOM 1911 HG22 THR L 126 24.887 41.122 10.270 1.00 0.00 H +ATOM 1912 HG23 THR L 126 23.772 41.460 9.196 1.00 0.00 H +ATOM 1913 N SER L 127 25.539 37.322 10.499 1.00 0.00 N +ATOM 1914 CA SER L 127 26.761 36.779 11.055 1.00 0.00 C +ATOM 1915 C SER L 127 27.346 35.762 10.080 1.00 0.00 C +ATOM 1916 O SER L 127 26.750 35.414 9.060 1.00 0.00 O +ATOM 1917 CB SER L 127 26.453 36.100 12.401 1.00 0.00 C +ATOM 1918 OG SER L 127 26.042 34.734 12.320 1.00 0.00 O +ATOM 1919 H SER L 127 24.842 36.865 10.709 1.00 0.00 H +ATOM 1920 HA SER L 127 27.403 37.492 11.199 1.00 0.00 H +ATOM 1921 HB2 SER L 127 27.244 36.151 12.960 1.00 0.00 H +ATOM 1922 HB3 SER L 127 25.756 36.605 12.849 1.00 0.00 H +ATOM 1923 HG SER L 127 25.510 34.639 11.677 1.00 0.00 H +ATOM 1924 N GLY L 128 28.516 35.233 10.425 1.00 0.00 N +ATOM 1925 CA GLY L 128 29.143 34.203 9.615 1.00 0.00 C +ATOM 1926 C GLY L 128 28.692 32.807 10.013 1.00 0.00 C +ATOM 1927 O GLY L 128 29.402 31.840 9.750 1.00 0.00 O +ATOM 1928 H GLY L 128 28.961 35.459 11.125 1.00 0.00 H +ATOM 1929 HA2 GLY L 128 28.932 34.355 8.681 1.00 0.00 H +ATOM 1930 HA3 GLY L 128 30.107 34.267 9.702 1.00 0.00 H +ATOM 1931 N GLY L 129 27.521 32.665 10.643 1.00 0.00 N +ATOM 1932 CA GLY L 129 27.019 31.367 11.058 1.00 0.00 C +ATOM 1933 C GLY L 129 25.574 31.159 10.629 1.00 0.00 C +ATOM 1934 O GLY L 129 24.810 32.111 10.441 1.00 0.00 O +ATOM 1935 H GLY L 129 27.002 33.322 10.838 1.00 0.00 H +ATOM 1936 HA2 GLY L 129 27.574 30.668 10.677 1.00 0.00 H +ATOM 1937 HA3 GLY L 129 27.085 31.287 12.022 1.00 0.00 H +ATOM 1938 N ALA L 130 25.195 29.887 10.511 1.00 0.00 N +ATOM 1939 CA ALA L 130 23.865 29.530 10.067 1.00 0.00 C +ATOM 1940 C ALA L 130 23.457 28.180 10.620 1.00 0.00 C +ATOM 1941 O ALA L 130 23.977 27.125 10.248 1.00 0.00 O +ATOM 1942 CB ALA L 130 23.807 29.456 8.551 1.00 0.00 C +ATOM 1943 H ALA L 130 25.703 29.216 10.687 1.00 0.00 H +ATOM 1944 HA ALA L 130 23.260 30.216 10.390 1.00 0.00 H +ATOM 1945 HB1 ALA L 130 22.909 29.216 8.273 1.00 0.00 H +ATOM 1946 HB2 ALA L 130 24.042 30.319 8.175 1.00 0.00 H +ATOM 1947 HB3 ALA L 130 24.433 28.786 8.235 1.00 0.00 H +ATOM 1948 N SER L 131 22.460 28.264 11.506 1.00 0.00 N +ATOM 1949 CA SER L 131 21.970 27.113 12.235 1.00 0.00 C +ATOM 1950 C SER L 131 20.607 26.699 11.728 1.00 0.00 C +ATOM 1951 O SER L 131 19.706 27.508 11.505 1.00 0.00 O +ATOM 1952 CB SER L 131 21.817 27.408 13.713 1.00 0.00 C +ATOM 1953 OG SER L 131 22.970 27.971 14.309 1.00 0.00 O +ATOM 1954 H SER L 131 22.053 28.998 11.695 1.00 0.00 H +ATOM 1955 HA SER L 131 22.623 26.409 12.100 1.00 0.00 H +ATOM 1956 HB2 SER L 131 21.071 28.015 13.837 1.00 0.00 H +ATOM 1957 HB3 SER L 131 21.593 26.586 14.176 1.00 0.00 H +ATOM 1958 HG SER L 131 22.824 28.112 15.124 1.00 0.00 H +ATOM 1959 N VAL L 132 20.508 25.376 11.592 1.00 0.00 N +ATOM 1960 CA VAL L 132 19.303 24.684 11.173 1.00 0.00 C +ATOM 1961 C VAL L 132 18.770 23.986 12.421 1.00 0.00 C +ATOM 1962 O VAL L 132 19.464 23.159 13.011 1.00 0.00 O +ATOM 1963 CB VAL L 132 19.642 23.633 10.086 1.00 0.00 C +ATOM 1964 CG1 VAL L 132 18.327 23.150 9.500 1.00 0.00 C +ATOM 1965 CG2 VAL L 132 20.540 24.196 9.002 1.00 0.00 C +ATOM 1966 H VAL L 132 21.166 24.844 11.748 1.00 0.00 H +ATOM 1967 HA VAL L 132 18.652 25.297 10.796 1.00 0.00 H +ATOM 1968 HB VAL L 132 20.135 22.900 10.486 1.00 0.00 H +ATOM 1969 HG11 VAL L 132 18.502 22.488 8.813 1.00 0.00 H +ATOM 1970 HG12 VAL L 132 17.787 22.753 10.201 1.00 0.00 H +ATOM 1971 HG13 VAL L 132 17.851 23.900 9.111 1.00 0.00 H +ATOM 1972 HG21 VAL L 132 20.726 23.507 8.345 1.00 0.00 H +ATOM 1973 HG22 VAL L 132 20.097 24.943 8.570 1.00 0.00 H +ATOM 1974 HG23 VAL L 132 21.373 24.499 9.396 1.00 0.00 H +ATOM 1975 N VAL L 133 17.531 24.259 12.841 1.00 0.00 N +ATOM 1976 CA VAL L 133 17.005 23.668 14.071 1.00 0.00 C +ATOM 1977 C VAL L 133 15.911 22.663 13.779 1.00 0.00 C +ATOM 1978 O VAL L 133 15.146 22.789 12.822 1.00 0.00 O +ATOM 1979 CB VAL L 133 16.467 24.798 15.006 1.00 0.00 C +ATOM 1980 CG1 VAL L 133 15.863 24.246 16.294 1.00 0.00 C +ATOM 1981 CG2 VAL L 133 17.629 25.697 15.393 1.00 0.00 C +ATOM 1982 H VAL L 133 16.984 24.780 12.430 1.00 0.00 H +ATOM 1983 HA VAL L 133 17.726 23.195 14.515 1.00 0.00 H +ATOM 1984 HB VAL L 133 15.776 25.276 14.521 1.00 0.00 H +ATOM 1985 HG11 VAL L 133 15.543 24.980 16.842 1.00 0.00 H +ATOM 1986 HG12 VAL L 133 15.123 23.657 16.078 1.00 0.00 H +ATOM 1987 HG13 VAL L 133 16.539 23.750 16.782 1.00 0.00 H +ATOM 1988 HG21 VAL L 133 17.311 26.405 15.975 1.00 0.00 H +ATOM 1989 HG22 VAL L 133 18.301 25.175 15.858 1.00 0.00 H +ATOM 1990 HG23 VAL L 133 18.018 26.086 14.594 1.00 0.00 H +ATOM 1991 N CYS L 134 15.846 21.649 14.641 1.00 0.00 N +ATOM 1992 CA CYS L 134 14.836 20.628 14.508 1.00 0.00 C +ATOM 1993 C CYS L 134 14.269 20.156 15.841 1.00 0.00 C +ATOM 1994 O CYS L 134 14.963 19.616 16.703 1.00 0.00 O +ATOM 1995 CB CYS L 134 15.439 19.471 13.754 1.00 0.00 C +ATOM 1996 SG CYS L 134 14.180 18.310 13.196 1.00 0.00 S +ATOM 1997 H CYS L 134 16.381 21.542 15.306 1.00 0.00 H +ATOM 1998 HA CYS L 134 14.085 21.009 14.027 1.00 0.00 H +ATOM 1999 HB2 CYS L 134 15.933 19.805 12.989 1.00 0.00 H +ATOM 2000 HB3 CYS L 134 16.075 19.010 14.323 1.00 0.00 H +ATOM 2001 N PHE L 135 12.966 20.396 16.003 1.00 0.00 N +ATOM 2002 CA PHE L 135 12.244 19.967 17.191 1.00 0.00 C +ATOM 2003 C PHE L 135 11.515 18.653 16.951 1.00 0.00 C +ATOM 2004 O PHE L 135 10.821 18.471 15.953 1.00 0.00 O +ATOM 2005 CB PHE L 135 11.205 20.993 17.613 1.00 0.00 C +ATOM 2006 CG PHE L 135 11.774 22.354 17.984 1.00 0.00 C +ATOM 2007 CD1 PHE L 135 12.663 22.493 19.051 1.00 0.00 C +ATOM 2008 CD2 PHE L 135 11.392 23.476 17.246 1.00 0.00 C +ATOM 2009 CE1 PHE L 135 13.163 23.756 19.371 1.00 0.00 C +ATOM 2010 CE2 PHE L 135 11.898 24.738 17.568 1.00 0.00 C +ATOM 2011 CZ PHE L 135 12.786 24.881 18.634 1.00 0.00 C +ATOM 2012 H PHE L 135 12.481 20.811 15.426 1.00 0.00 H +ATOM 2013 HA PHE L 135 12.910 19.861 17.888 1.00 0.00 H +ATOM 2014 HB2 PHE L 135 10.569 21.108 16.890 1.00 0.00 H +ATOM 2015 HB3 PHE L 135 10.712 20.644 18.372 1.00 0.00 H +ATOM 2016 HD1 PHE L 135 12.921 21.749 19.546 1.00 0.00 H +ATOM 2017 HD2 PHE L 135 10.798 23.383 16.537 1.00 0.00 H +ATOM 2018 HE1 PHE L 135 13.754 23.850 20.083 1.00 0.00 H +ATOM 2019 HE2 PHE L 135 11.643 25.482 17.072 1.00 0.00 H +ATOM 2020 HZ PHE L 135 13.125 25.719 18.852 1.00 0.00 H +ATOM 2021 N LEU L 136 11.715 17.707 17.870 1.00 0.00 N +ATOM 2022 CA LEU L 136 11.044 16.423 17.838 1.00 0.00 C +ATOM 2023 C LEU L 136 10.256 16.362 19.144 1.00 0.00 C +ATOM 2024 O LEU L 136 10.736 15.943 20.195 1.00 0.00 O +ATOM 2025 CB LEU L 136 12.103 15.321 17.733 1.00 0.00 C +ATOM 2026 CG LEU L 136 12.988 15.259 16.475 1.00 0.00 C +ATOM 2027 CD1 LEU L 136 14.134 16.259 16.493 1.00 0.00 C +ATOM 2028 CD2 LEU L 136 13.615 13.914 16.444 1.00 0.00 C +ATOM 2029 H LEU L 136 12.252 17.801 18.535 1.00 0.00 H +ATOM 2030 HA LEU L 136 10.448 16.305 17.082 1.00 0.00 H +ATOM 2031 HB2 LEU L 136 12.690 15.404 18.501 1.00 0.00 H +ATOM 2032 HB3 LEU L 136 11.648 14.468 17.814 1.00 0.00 H +ATOM 2033 HG LEU L 136 12.421 15.456 15.713 1.00 0.00 H +ATOM 2034 HD11 LEU L 136 14.653 16.172 15.678 1.00 0.00 H +ATOM 2035 HD12 LEU L 136 13.777 17.159 16.554 1.00 0.00 H +ATOM 2036 HD13 LEU L 136 14.704 16.085 17.259 1.00 0.00 H +ATOM 2037 HD21 LEU L 136 14.182 13.839 15.661 1.00 0.00 H +ATOM 2038 HD22 LEU L 136 14.150 13.788 17.243 1.00 0.00 H +ATOM 2039 HD23 LEU L 136 12.923 13.235 16.408 1.00 0.00 H +ATOM 2040 N ASN L 137 9.040 16.912 19.039 1.00 0.00 N +ATOM 2041 CA ASN L 137 8.103 17.072 20.140 1.00 0.00 C +ATOM 2042 C ASN L 137 7.109 15.980 20.508 1.00 0.00 C +ATOM 2043 O ASN L 137 6.490 15.319 19.679 1.00 0.00 O +ATOM 2044 CB ASN L 137 7.311 18.354 19.915 1.00 0.00 C +ATOM 2045 CG ASN L 137 8.160 19.607 20.019 1.00 0.00 C +ATOM 2046 OD1 ASN L 137 9.248 19.620 20.597 1.00 0.00 O +ATOM 2047 ND2 ASN L 137 7.672 20.701 19.444 1.00 0.00 N +ATOM 2048 H ASN L 137 8.734 17.211 18.293 1.00 0.00 H +ATOM 2049 HA ASN L 137 8.708 17.056 20.898 1.00 0.00 H +ATOM 2050 HB2 ASN L 137 6.898 18.322 19.038 1.00 0.00 H +ATOM 2051 HB3 ASN L 137 6.593 18.402 20.565 1.00 0.00 H +ATOM 2052 HD21 ASN L 137 8.117 21.436 19.471 1.00 0.00 H +ATOM 2053 HD22 ASN L 137 6.911 20.674 19.045 1.00 0.00 H +ATOM 2054 N ASN L 138 6.947 15.898 21.837 1.00 0.00 N +ATOM 2055 CA ASN L 138 6.067 14.982 22.550 1.00 0.00 C +ATOM 2056 C ASN L 138 6.031 13.519 22.078 1.00 0.00 C +ATOM 2057 O ASN L 138 5.100 13.012 21.455 1.00 0.00 O +ATOM 2058 CB ASN L 138 4.665 15.647 22.564 1.00 0.00 C +ATOM 2059 CG ASN L 138 4.562 16.966 23.352 1.00 0.00 C +ATOM 2060 OD1 ASN L 138 5.109 17.174 24.445 1.00 0.00 O +ATOM 2061 ND2 ASN L 138 3.810 17.920 22.813 1.00 0.00 N +ATOM 2062 H ASN L 138 7.380 16.413 22.373 1.00 0.00 H +ATOM 2063 HA ASN L 138 6.432 14.862 23.441 1.00 0.00 H +ATOM 2064 HB2 ASN L 138 4.395 15.815 21.648 1.00 0.00 H +ATOM 2065 HB3 ASN L 138 4.029 15.016 22.936 1.00 0.00 H +ATOM 2066 HD21 ASN L 138 3.708 18.670 23.222 1.00 0.00 H +ATOM 2067 HD22 ASN L 138 3.425 17.788 22.055 1.00 0.00 H +ATOM 2068 N PHE L 139 7.129 12.839 22.449 1.00 0.00 N +ATOM 2069 CA PHE L 139 7.386 11.428 22.152 1.00 0.00 C +ATOM 2070 C PHE L 139 7.710 10.564 23.366 1.00 0.00 C +ATOM 2071 O PHE L 139 8.302 11.045 24.330 1.00 0.00 O +ATOM 2072 CB PHE L 139 8.567 11.265 21.181 1.00 0.00 C +ATOM 2073 CG PHE L 139 9.942 11.742 21.659 1.00 0.00 C +ATOM 2074 CD1 PHE L 139 10.304 13.085 21.512 1.00 0.00 C +ATOM 2075 CD2 PHE L 139 10.841 10.843 22.249 1.00 0.00 C +ATOM 2076 CE1 PHE L 139 11.558 13.519 21.955 1.00 0.00 C +ATOM 2077 CE2 PHE L 139 12.087 11.288 22.687 1.00 0.00 C +ATOM 2078 CZ PHE L 139 12.449 12.625 22.543 1.00 0.00 C +ATOM 2079 H PHE L 139 7.765 13.206 22.897 1.00 0.00 H +ATOM 2080 HA PHE L 139 6.548 11.125 21.769 1.00 0.00 H +ATOM 2081 HB2 PHE L 139 8.639 10.325 20.951 1.00 0.00 H +ATOM 2082 HB3 PHE L 139 8.352 11.741 20.364 1.00 0.00 H +ATOM 2083 HD1 PHE L 139 9.713 13.687 21.121 1.00 0.00 H +ATOM 2084 HD2 PHE L 139 10.606 9.949 22.348 1.00 0.00 H +ATOM 2085 HE1 PHE L 139 11.798 14.412 21.856 1.00 0.00 H +ATOM 2086 HE2 PHE L 139 12.681 10.688 23.078 1.00 0.00 H +ATOM 2087 HZ PHE L 139 13.281 12.919 22.838 1.00 0.00 H +ATOM 2088 N TYR L 140 7.368 9.275 23.367 1.00 0.00 N +ATOM 2089 CA TYR L 140 7.819 8.435 24.450 1.00 0.00 C +ATOM 2090 C TYR L 140 8.478 7.169 23.941 1.00 0.00 C +ATOM 2091 O TYR L 140 8.031 6.377 23.109 1.00 0.00 O +ATOM 2092 CB TYR L 140 6.691 8.048 25.417 1.00 0.00 C +ATOM 2093 CG TYR L 140 7.260 7.295 26.623 1.00 0.00 C +ATOM 2094 CD1 TYR L 140 7.926 7.973 27.657 1.00 0.00 C +ATOM 2095 CD2 TYR L 140 7.182 5.899 26.646 1.00 0.00 C +ATOM 2096 CE1 TYR L 140 8.514 7.248 28.700 1.00 0.00 C +ATOM 2097 CE2 TYR L 140 7.772 5.180 27.680 1.00 0.00 C +ATOM 2098 CZ TYR L 140 8.432 5.859 28.697 1.00 0.00 C +ATOM 2099 OH TYR L 140 9.009 5.127 29.709 1.00 0.00 O +ATOM 2100 H TYR L 140 6.891 8.886 22.767 1.00 0.00 H +ATOM 2101 HA TYR L 140 8.468 8.970 24.934 1.00 0.00 H +ATOM 2102 HB2 TYR L 140 6.225 8.845 25.716 1.00 0.00 H +ATOM 2103 HB3 TYR L 140 6.040 7.493 24.959 1.00 0.00 H +ATOM 2104 HD1 TYR L 140 7.976 8.902 27.649 1.00 0.00 H +ATOM 2105 HD2 TYR L 140 6.733 5.449 25.967 1.00 0.00 H +ATOM 2106 HE1 TYR L 140 8.955 7.691 29.389 1.00 0.00 H +ATOM 2107 HE2 TYR L 140 7.725 4.251 27.691 1.00 0.00 H +ATOM 2108 HH TYR L 140 9.005 5.577 30.418 1.00 0.00 H +ATOM 2109 N SER L 141 9.533 7.129 24.758 1.00 0.00 N +ATOM 2110 CA SER L 141 10.701 6.290 24.811 1.00 0.00 C +ATOM 2111 C SER L 141 11.628 7.462 24.502 1.00 0.00 C +ATOM 2112 O SER L 141 11.582 8.102 23.448 1.00 0.00 O +ATOM 2113 CB SER L 141 10.751 5.220 23.712 1.00 0.00 C +ATOM 2114 OG SER L 141 10.924 3.951 24.331 1.00 0.00 O +ATOM 2115 H SER L 141 9.570 7.700 25.400 1.00 0.00 H +ATOM 2116 HA SER L 141 10.843 5.748 25.603 1.00 0.00 H +ATOM 2117 HB2 SER L 141 9.933 5.233 23.191 1.00 0.00 H +ATOM 2118 HB3 SER L 141 11.481 5.399 23.099 1.00 0.00 H +ATOM 2119 HG SER L 141 10.829 3.344 23.758 1.00 0.00 H +ATOM 2120 N LYS L 142 12.366 7.848 25.548 1.00 0.00 N +ATOM 2121 CA LYS L 142 13.309 8.962 25.492 1.00 0.00 C +ATOM 2122 C LYS L 142 14.364 8.810 24.395 1.00 0.00 C +ATOM 2123 O LYS L 142 14.788 9.787 23.782 1.00 0.00 O +ATOM 2124 CB LYS L 142 13.973 9.075 26.858 1.00 0.00 C +ATOM 2125 CG LYS L 142 14.604 10.419 27.108 1.00 0.00 C +ATOM 2126 CD LYS L 142 15.320 10.367 28.450 1.00 0.00 C +ATOM 2127 CE LYS L 142 15.911 11.737 28.753 1.00 0.00 C +ATOM 2128 NZ LYS L 142 16.990 11.601 29.709 1.00 0.00 N +ATOM 2129 H LYS L 142 12.330 7.464 26.317 1.00 0.00 H +ATOM 2130 HA LYS L 142 12.818 9.768 25.269 1.00 0.00 H +ATOM 2131 HB2 LYS L 142 13.312 8.903 27.547 1.00 0.00 H +ATOM 2132 HB3 LYS L 142 14.652 8.387 26.938 1.00 0.00 H +ATOM 2133 HG2 LYS L 142 15.230 10.636 26.399 1.00 0.00 H +ATOM 2134 HG3 LYS L 142 13.928 11.114 27.112 1.00 0.00 H +ATOM 2135 HD2 LYS L 142 14.701 10.108 29.150 1.00 0.00 H +ATOM 2136 HD3 LYS L 142 16.021 9.697 28.429 1.00 0.00 H +ATOM 2137 HE2 LYS L 142 16.240 12.145 27.937 1.00 0.00 H +ATOM 2138 HE3 LYS L 142 15.225 12.324 29.107 1.00 0.00 H +ATOM 2139 HZ1 LYS L 142 17.488 12.338 29.701 1.00 0.00 H +ATOM 2140 HZ2 LYS L 142 16.652 11.480 30.523 1.00 0.00 H +ATOM 2141 HZ3 LYS L 142 17.494 10.901 29.491 1.00 0.00 H +ATOM 2142 N ASP L 143 14.784 7.560 24.181 1.00 0.00 N +ATOM 2143 CA ASP L 143 15.702 7.157 23.127 1.00 0.00 C +ATOM 2144 C ASP L 143 15.255 7.552 21.733 1.00 0.00 C +ATOM 2145 O ASP L 143 14.138 7.261 21.300 1.00 0.00 O +ATOM 2146 CB ASP L 143 15.884 5.656 23.140 1.00 0.00 C +ATOM 2147 CG ASP L 143 16.964 5.201 24.100 1.00 0.00 C +ATOM 2148 OD1 ASP L 143 16.730 5.194 25.311 1.00 0.00 O +ATOM 2149 OD2 ASP L 143 18.042 4.855 23.617 1.00 0.00 O +ATOM 2150 H ASP L 143 14.528 6.900 24.670 1.00 0.00 H +ATOM 2151 HA ASP L 143 16.530 7.625 23.318 1.00 0.00 H +ATOM 2152 HB2 ASP L 143 15.044 5.235 23.382 1.00 0.00 H +ATOM 2153 HB3 ASP L 143 16.105 5.354 22.245 1.00 0.00 H +ATOM 2154 N ILE L 144 16.202 8.190 21.042 1.00 0.00 N +ATOM 2155 CA ILE L 144 15.967 8.770 19.732 1.00 0.00 C +ATOM 2156 C ILE L 144 17.281 9.191 19.045 1.00 0.00 C +ATOM 2157 O ILE L 144 18.220 9.708 19.663 1.00 0.00 O +ATOM 2158 CB ILE L 144 14.945 9.952 19.972 1.00 0.00 C +ATOM 2159 CG1 ILE L 144 14.278 10.298 18.660 1.00 0.00 C +ATOM 2160 CG2 ILE L 144 15.629 11.173 20.579 1.00 0.00 C +ATOM 2161 CD1 ILE L 144 12.918 10.999 18.839 1.00 0.00 C +ATOM 2162 H ILE L 144 17.006 8.296 21.329 1.00 0.00 H +ATOM 2163 HA ILE L 144 15.589 8.132 19.107 1.00 0.00 H +ATOM 2164 HB ILE L 144 14.274 9.663 20.610 1.00 0.00 H +ATOM 2165 HG12 ILE L 144 14.867 10.873 18.146 1.00 0.00 H +ATOM 2166 HG13 ILE L 144 14.152 9.487 18.144 1.00 0.00 H +ATOM 2167 HG21 ILE L 144 14.975 11.877 20.713 1.00 0.00 H +ATOM 2168 HG22 ILE L 144 16.024 10.932 21.432 1.00 0.00 H +ATOM 2169 HG23 ILE L 144 16.323 11.487 19.979 1.00 0.00 H +ATOM 2170 HD11 ILE L 144 12.538 11.196 17.968 1.00 0.00 H +ATOM 2171 HD12 ILE L 144 12.316 10.418 19.330 1.00 0.00 H +ATOM 2172 HD13 ILE L 144 13.042 11.825 19.332 1.00 0.00 H +ATOM 2173 N ASN L 145 17.374 8.900 17.742 1.00 0.00 N +ATOM 2174 CA ASN L 145 18.516 9.296 16.935 1.00 0.00 C +ATOM 2175 C ASN L 145 18.019 10.421 16.049 1.00 0.00 C +ATOM 2176 O ASN L 145 16.924 10.364 15.487 1.00 0.00 O +ATOM 2177 CB ASN L 145 19.020 8.137 16.052 1.00 0.00 C +ATOM 2178 CG ASN L 145 20.058 8.483 14.968 1.00 0.00 C +ATOM 2179 OD1 ASN L 145 20.903 9.370 15.116 1.00 0.00 O +ATOM 2180 ND2 ASN L 145 20.040 7.782 13.831 1.00 0.00 N +ATOM 2181 H ASN L 145 16.772 8.466 17.308 1.00 0.00 H +ATOM 2182 HA ASN L 145 19.257 9.562 17.502 1.00 0.00 H +ATOM 2183 HB2 ASN L 145 19.404 7.461 16.632 1.00 0.00 H +ATOM 2184 HB3 ASN L 145 18.253 7.734 15.617 1.00 0.00 H +ATOM 2185 HD21 ASN L 145 20.613 7.951 13.212 1.00 0.00 H +ATOM 2186 HD22 ASN L 145 19.455 7.162 13.718 1.00 0.00 H +ATOM 2187 N VAL L 146 18.823 11.479 15.971 1.00 0.00 N +ATOM 2188 CA VAL L 146 18.527 12.576 15.072 1.00 0.00 C +ATOM 2189 C VAL L 146 19.671 12.568 14.084 1.00 0.00 C +ATOM 2190 O VAL L 146 20.804 12.925 14.412 1.00 0.00 O +ATOM 2191 CB VAL L 146 18.470 13.914 15.827 1.00 0.00 C +ATOM 2192 CG1 VAL L 146 18.215 15.081 14.888 1.00 0.00 C +ATOM 2193 CG2 VAL L 146 17.313 13.853 16.793 1.00 0.00 C +ATOM 2194 H VAL L 146 19.543 11.576 16.432 1.00 0.00 H +ATOM 2195 HA VAL L 146 17.663 12.475 14.644 1.00 0.00 H +ATOM 2196 HB VAL L 146 19.321 14.049 16.272 1.00 0.00 H +ATOM 2197 HG11 VAL L 146 18.185 15.906 15.397 1.00 0.00 H +ATOM 2198 HG12 VAL L 146 18.929 15.131 14.233 1.00 0.00 H +ATOM 2199 HG13 VAL L 146 17.368 14.952 14.433 1.00 0.00 H +ATOM 2200 HG21 VAL L 146 17.256 14.688 17.283 1.00 0.00 H +ATOM 2201 HG22 VAL L 146 16.489 13.709 16.302 1.00 0.00 H +ATOM 2202 HG23 VAL L 146 17.449 13.122 17.416 1.00 0.00 H +ATOM 2203 N LYS L 147 19.380 12.079 12.881 1.00 0.00 N +ATOM 2204 CA LYS L 147 20.377 12.066 11.829 1.00 0.00 C +ATOM 2205 C LYS L 147 20.243 13.329 10.980 1.00 0.00 C +ATOM 2206 O LYS L 147 19.154 13.673 10.520 1.00 0.00 O +ATOM 2207 CB LYS L 147 20.165 10.799 11.003 1.00 0.00 C +ATOM 2208 CG LYS L 147 21.253 10.465 9.994 1.00 0.00 C +ATOM 2209 CD LYS L 147 21.104 9.011 9.554 1.00 0.00 C +ATOM 2210 CE LYS L 147 22.142 8.709 8.492 1.00 0.00 C +ATOM 2211 NZ LYS L 147 22.158 7.307 8.133 1.00 0.00 N +ATOM 2212 H LYS L 147 18.615 11.753 12.660 1.00 0.00 H +ATOM 2213 HA LYS L 147 21.276 12.060 12.193 1.00 0.00 H +ATOM 2214 HB2 LYS L 147 20.074 10.050 11.612 1.00 0.00 H +ATOM 2215 HB3 LYS L 147 19.324 10.882 10.528 1.00 0.00 H +ATOM 2216 HG2 LYS L 147 21.189 11.054 9.226 1.00 0.00 H +ATOM 2217 HG3 LYS L 147 22.128 10.607 10.388 1.00 0.00 H +ATOM 2218 HD2 LYS L 147 21.218 8.418 10.313 1.00 0.00 H +ATOM 2219 HD3 LYS L 147 20.212 8.856 9.205 1.00 0.00 H +ATOM 2220 HE2 LYS L 147 21.960 9.242 7.702 1.00 0.00 H +ATOM 2221 HE3 LYS L 147 23.019 8.970 8.815 1.00 0.00 H +ATOM 2222 HZ1 LYS L 147 22.956 7.095 7.800 1.00 0.00 H +ATOM 2223 HZ2 LYS L 147 21.998 6.813 8.856 1.00 0.00 H +ATOM 2224 HZ3 LYS L 147 21.531 7.150 7.522 1.00 0.00 H +ATOM 2225 N TRP L 148 21.316 14.111 10.844 1.00 0.00 N +ATOM 2226 CA TRP L 148 21.265 15.241 9.935 1.00 0.00 C +ATOM 2227 C TRP L 148 21.821 14.804 8.583 1.00 0.00 C +ATOM 2228 O TRP L 148 22.712 13.955 8.477 1.00 0.00 O +ATOM 2229 CB TRP L 148 22.073 16.412 10.481 1.00 0.00 C +ATOM 2230 CG TRP L 148 21.296 17.247 11.498 1.00 0.00 C +ATOM 2231 CD1 TRP L 148 21.516 17.091 12.840 1.00 0.00 C +ATOM 2232 CD2 TRP L 148 20.351 18.216 11.232 1.00 0.00 C +ATOM 2233 NE1 TRP L 148 20.723 17.956 13.422 1.00 0.00 N +ATOM 2234 CE2 TRP L 148 20.016 18.642 12.519 1.00 0.00 C +ATOM 2235 CE3 TRP L 148 19.729 18.798 10.126 1.00 0.00 C +ATOM 2236 CZ2 TRP L 148 19.071 19.640 12.732 1.00 0.00 C +ATOM 2237 CZ3 TRP L 148 18.780 19.797 10.335 1.00 0.00 C +ATOM 2238 CH2 TRP L 148 18.450 20.219 11.627 1.00 0.00 C +ATOM 2239 H TRP L 148 22.061 14.004 11.259 1.00 0.00 H +ATOM 2240 HA TRP L 148 20.346 15.534 9.837 1.00 0.00 H +ATOM 2241 HB2 TRP L 148 22.882 16.075 10.897 1.00 0.00 H +ATOM 2242 HB3 TRP L 148 22.348 16.981 9.745 1.00 0.00 H +ATOM 2243 HD1 TRP L 148 22.103 16.498 13.251 1.00 0.00 H +ATOM 2244 HE1 TRP L 148 20.665 18.068 14.273 1.00 0.00 H +ATOM 2245 HE3 TRP L 148 19.944 18.524 9.264 1.00 0.00 H +ATOM 2246 HZ2 TRP L 148 18.858 19.915 13.594 1.00 0.00 H +ATOM 2247 HZ3 TRP L 148 18.360 20.189 9.604 1.00 0.00 H +ATOM 2248 HH2 TRP L 148 17.815 20.887 11.749 1.00 0.00 H +ATOM 2249 N LYS L 149 21.205 15.337 7.524 1.00 0.00 N +ATOM 2250 CA LYS L 149 21.613 15.045 6.163 1.00 0.00 C +ATOM 2251 C LYS L 149 21.680 16.338 5.381 1.00 0.00 C +ATOM 2252 O LYS L 149 20.750 17.144 5.381 1.00 0.00 O +ATOM 2253 CB LYS L 149 20.625 14.104 5.482 1.00 0.00 C +ATOM 2254 CG LYS L 149 20.851 12.630 5.810 1.00 0.00 C +ATOM 2255 CD LYS L 149 19.938 11.749 4.974 1.00 0.00 C +ATOM 2256 CE LYS L 149 20.262 10.281 5.207 1.00 0.00 C +ATOM 2257 NZ LYS L 149 19.187 9.445 4.693 1.00 0.00 N +ATOM 2258 H LYS L 149 20.539 15.878 7.583 1.00 0.00 H +ATOM 2259 HA LYS L 149 22.482 14.614 6.188 1.00 0.00 H +ATOM 2260 HB2 LYS L 149 19.724 14.350 5.744 1.00 0.00 H +ATOM 2261 HB3 LYS L 149 20.685 14.226 4.522 1.00 0.00 H +ATOM 2262 HG2 LYS L 149 21.777 12.395 5.643 1.00 0.00 H +ATOM 2263 HG3 LYS L 149 20.684 12.474 6.753 1.00 0.00 H +ATOM 2264 HD2 LYS L 149 19.012 11.923 5.204 1.00 0.00 H +ATOM 2265 HD3 LYS L 149 20.042 11.964 4.034 1.00 0.00 H +ATOM 2266 HE2 LYS L 149 21.097 10.053 4.769 1.00 0.00 H +ATOM 2267 HE3 LYS L 149 20.385 10.116 6.155 1.00 0.00 H +ATOM 2268 HZ1 LYS L 149 19.228 8.641 5.073 1.00 0.00 H +ATOM 2269 HZ2 LYS L 149 18.403 9.822 4.880 1.00 0.00 H +ATOM 2270 HZ3 LYS L 149 19.272 9.360 3.811 1.00 0.00 H +ATOM 2271 N ILE L 150 22.835 16.589 4.775 1.00 0.00 N +ATOM 2272 CA ILE L 150 23.002 17.753 3.932 1.00 0.00 C +ATOM 2273 C ILE L 150 23.364 17.216 2.561 1.00 0.00 C +ATOM 2274 O ILE L 150 24.430 16.629 2.349 1.00 0.00 O +ATOM 2275 CB ILE L 150 24.105 18.665 4.497 1.00 0.00 C +ATOM 2276 CG1 ILE L 150 23.708 19.218 5.868 1.00 0.00 C +ATOM 2277 CG2 ILE L 150 24.327 19.808 3.528 1.00 0.00 C +ATOM 2278 CD1 ILE L 150 24.709 20.217 6.492 1.00 0.00 C +ATOM 2279 H ILE L 150 23.534 16.092 4.843 1.00 0.00 H +ATOM 2280 HA ILE L 150 22.198 18.294 3.888 1.00 0.00 H +ATOM 2281 HB ILE L 150 24.920 18.151 4.606 1.00 0.00 H +ATOM 2282 HG12 ILE L 150 22.846 19.655 5.787 1.00 0.00 H +ATOM 2283 HG13 ILE L 150 23.593 18.474 6.479 1.00 0.00 H +ATOM 2284 HG21 ILE L 150 25.021 20.393 3.871 1.00 0.00 H +ATOM 2285 HG22 ILE L 150 24.599 19.454 2.667 1.00 0.00 H +ATOM 2286 HG23 ILE L 150 23.503 20.310 3.425 1.00 0.00 H +ATOM 2287 HD11 ILE L 150 24.377 20.512 7.354 1.00 0.00 H +ATOM 2288 HD12 ILE L 150 25.569 19.784 6.609 1.00 0.00 H +ATOM 2289 HD13 ILE L 150 24.810 20.983 5.905 1.00 0.00 H +ATOM 2290 N ASP L 151 22.397 17.449 1.660 1.00 0.00 N +ATOM 2291 CA ASP L 151 22.380 16.939 0.294 1.00 0.00 C +ATOM 2292 C ASP L 151 22.523 15.416 0.261 1.00 0.00 C +ATOM 2293 O ASP L 151 23.386 14.820 -0.390 1.00 0.00 O +ATOM 2294 CB ASP L 151 23.501 17.625 -0.530 1.00 0.00 C +ATOM 2295 CG ASP L 151 23.183 19.038 -0.999 1.00 0.00 C +ATOM 2296 OD1 ASP L 151 22.025 19.438 -1.015 1.00 0.00 O +ATOM 2297 OD2 ASP L 151 24.099 19.749 -1.379 1.00 0.00 O +ATOM 2298 H ASP L 151 21.708 17.929 1.843 1.00 0.00 H +ATOM 2299 HA ASP L 151 21.521 17.150 -0.104 1.00 0.00 H +ATOM 2300 HB2 ASP L 151 24.308 17.651 0.007 1.00 0.00 H +ATOM 2301 HB3 ASP L 151 23.694 17.077 -1.307 1.00 0.00 H +ATOM 2302 N GLY L 152 21.650 14.805 1.073 1.00 0.00 N +ATOM 2303 CA GLY L 152 21.569 13.360 1.212 1.00 0.00 C +ATOM 2304 C GLY L 152 22.738 12.707 1.949 1.00 0.00 C +ATOM 2305 O GLY L 152 22.791 11.482 2.061 1.00 0.00 O +ATOM 2306 H GLY L 152 21.085 15.231 1.561 1.00 0.00 H +ATOM 2307 HA2 GLY L 152 20.748 13.141 1.680 1.00 0.00 H +ATOM 2308 HA3 GLY L 152 21.505 12.968 0.327 1.00 0.00 H +ATOM 2309 N SER L 153 23.664 13.502 2.493 1.00 0.00 N +ATOM 2310 CA SER L 153 24.867 12.994 3.134 1.00 0.00 C +ATOM 2311 C SER L 153 24.831 13.222 4.653 1.00 0.00 C +ATOM 2312 O SER L 153 24.531 14.336 5.082 1.00 0.00 O +ATOM 2313 CB SER L 153 26.021 13.719 2.441 1.00 0.00 C +ATOM 2314 OG SER L 153 27.312 13.202 2.717 1.00 0.00 O +ATOM 2315 H SER L 153 23.605 14.360 2.497 1.00 0.00 H +ATOM 2316 HA SER L 153 24.962 12.033 3.040 1.00 0.00 H +ATOM 2317 HB2 SER L 153 25.874 13.688 1.483 1.00 0.00 H +ATOM 2318 HB3 SER L 153 26.000 14.653 2.701 1.00 0.00 H +ATOM 2319 HG SER L 153 27.888 13.650 2.301 1.00 0.00 H +ATOM 2320 N GLU L 154 25.126 12.225 5.511 1.00 0.00 N +ATOM 2321 CA GLU L 154 25.085 12.405 6.971 1.00 0.00 C +ATOM 2322 C GLU L 154 26.119 13.363 7.564 1.00 0.00 C +ATOM 2323 O GLU L 154 27.317 13.262 7.300 1.00 0.00 O +ATOM 2324 CB GLU L 154 25.230 11.040 7.671 1.00 0.00 C +ATOM 2325 CG GLU L 154 25.265 11.091 9.213 1.00 0.00 C +ATOM 2326 CD GLU L 154 25.218 9.757 9.970 1.00 0.00 C +ATOM 2327 OE1 GLU L 154 25.521 8.703 9.402 1.00 0.00 O +ATOM 2328 OE2 GLU L 154 24.864 9.780 11.151 1.00 0.00 O +ATOM 2329 H GLU L 154 25.353 11.434 5.261 1.00 0.00 H +ATOM 2330 HA GLU L 154 24.222 12.818 7.133 1.00 0.00 H +ATOM 2331 HB2 GLU L 154 24.492 10.473 7.397 1.00 0.00 H +ATOM 2332 HB3 GLU L 154 26.045 10.617 7.357 1.00 0.00 H +ATOM 2333 HG2 GLU L 154 26.073 11.557 9.478 1.00 0.00 H +ATOM 2334 HG3 GLU L 154 24.516 11.630 9.511 1.00 0.00 H +ATOM 2335 N ARG L 155 25.638 14.312 8.377 1.00 0.00 N +ATOM 2336 CA ARG L 155 26.494 15.277 9.041 1.00 0.00 C +ATOM 2337 C ARG L 155 26.426 15.056 10.537 1.00 0.00 C +ATOM 2338 O ARG L 155 25.389 15.202 11.193 1.00 0.00 O +ATOM 2339 CB ARG L 155 26.045 16.685 8.703 1.00 0.00 C +ATOM 2340 CG ARG L 155 26.338 17.035 7.254 1.00 0.00 C +ATOM 2341 CD ARG L 155 27.821 17.265 7.019 1.00 0.00 C +ATOM 2342 NE ARG L 155 28.089 17.641 5.637 1.00 0.00 N +ATOM 2343 CZ ARG L 155 28.246 18.914 5.245 1.00 0.00 C +ATOM 2344 NH1 ARG L 155 28.165 19.935 6.103 1.00 0.00 N +ATOM 2345 NH2 ARG L 155 28.521 19.166 3.964 1.00 0.00 N +ATOM 2346 H ARG L 155 24.802 14.407 8.553 1.00 0.00 H +ATOM 2347 HA ARG L 155 27.408 15.161 8.739 1.00 0.00 H +ATOM 2348 HB2 ARG L 155 25.093 16.771 8.871 1.00 0.00 H +ATOM 2349 HB3 ARG L 155 26.494 17.317 9.286 1.00 0.00 H +ATOM 2350 HG2 ARG L 155 26.026 16.319 6.679 1.00 0.00 H +ATOM 2351 HG3 ARG L 155 25.844 17.832 7.007 1.00 0.00 H +ATOM 2352 HD2 ARG L 155 28.140 17.962 7.613 1.00 0.00 H +ATOM 2353 HD3 ARG L 155 28.314 16.459 7.238 1.00 0.00 H +ATOM 2354 HE ARG L 155 28.149 17.019 5.046 1.00 0.00 H +ATOM 2355 HH11 ARG L 155 28.008 19.786 6.935 1.00 0.00 H +ATOM 2356 HH12 ARG L 155 28.270 20.741 5.823 1.00 0.00 H +ATOM 2357 HH21 ARG L 155 28.595 18.517 3.404 1.00 0.00 H +ATOM 2358 HH22 ARG L 155 28.624 19.977 3.698 1.00 0.00 H +ATOM 2359 N GLN L 156 27.597 14.661 11.040 1.00 0.00 N +ATOM 2360 CA GLN L 156 27.768 14.319 12.443 1.00 0.00 C +ATOM 2361 C GLN L 156 28.348 15.409 13.329 1.00 0.00 C +ATOM 2362 O GLN L 156 27.902 15.555 14.472 1.00 0.00 O +ATOM 2363 CB GLN L 156 28.637 13.059 12.543 1.00 0.00 C +ATOM 2364 CG GLN L 156 27.763 11.805 12.641 1.00 0.00 C +ATOM 2365 CD GLN L 156 28.443 10.489 12.275 1.00 0.00 C +ATOM 2366 OE1 GLN L 156 29.021 10.348 11.197 1.00 0.00 O +ATOM 2367 NE2 GLN L 156 28.381 9.469 13.130 1.00 0.00 N +ATOM 2368 H GLN L 156 28.314 14.585 10.571 1.00 0.00 H +ATOM 2369 HA GLN L 156 26.871 14.178 12.785 1.00 0.00 H +ATOM 2370 HB2 GLN L 156 29.215 12.996 11.766 1.00 0.00 H +ATOM 2371 HB3 GLN L 156 29.213 13.119 13.321 1.00 0.00 H +ATOM 2372 HG2 GLN L 156 27.429 11.735 13.549 1.00 0.00 H +ATOM 2373 HG3 GLN L 156 26.993 11.923 12.063 1.00 0.00 H +ATOM 2374 HE21 GLN L 156 27.978 9.564 13.884 1.00 0.00 H +ATOM 2375 HE22 GLN L 156 28.744 8.716 12.928 1.00 0.00 H +ATOM 2376 N ASN L 157 29.317 16.196 12.845 1.00 0.00 N +ATOM 2377 CA ASN L 157 29.919 17.223 13.679 1.00 0.00 C +ATOM 2378 C ASN L 157 29.183 18.556 13.618 1.00 0.00 C +ATOM 2379 O ASN L 157 28.530 18.877 12.624 1.00 0.00 O +ATOM 2380 CB ASN L 157 31.380 17.376 13.255 1.00 0.00 C +ATOM 2381 CG ASN L 157 32.262 16.140 13.459 1.00 0.00 C +ATOM 2382 OD1 ASN L 157 33.458 16.186 13.176 1.00 0.00 O +ATOM 2383 ND2 ASN L 157 31.781 14.995 13.945 1.00 0.00 N +ATOM 2384 H ASN L 157 29.631 16.147 12.046 1.00 0.00 H +ATOM 2385 HA ASN L 157 29.858 16.944 14.606 1.00 0.00 H +ATOM 2386 HB2 ASN L 157 31.404 17.619 12.316 1.00 0.00 H +ATOM 2387 HB3 ASN L 157 31.768 18.115 13.749 1.00 0.00 H +ATOM 2388 HD21 ASN L 157 32.303 14.320 14.051 1.00 0.00 H +ATOM 2389 HD22 ASN L 157 30.949 14.932 14.152 1.00 0.00 H +ATOM 2390 N GLY L 158 29.246 19.335 14.703 1.00 0.00 N +ATOM 2391 CA GLY L 158 28.572 20.627 14.767 1.00 0.00 C +ATOM 2392 C GLY L 158 27.114 20.565 15.227 1.00 0.00 C +ATOM 2393 O GLY L 158 26.387 21.530 14.985 1.00 0.00 O +ATOM 2394 H GLY L 158 29.679 19.127 15.416 1.00 0.00 H +ATOM 2395 HA2 GLY L 158 29.064 21.205 15.370 1.00 0.00 H +ATOM 2396 HA3 GLY L 158 28.604 21.039 13.889 1.00 0.00 H +ATOM 2397 N VAL L 159 26.679 19.463 15.878 1.00 0.00 N +ATOM 2398 CA VAL L 159 25.310 19.277 16.383 1.00 0.00 C +ATOM 2399 C VAL L 159 25.165 19.490 17.907 1.00 0.00 C +ATOM 2400 O VAL L 159 26.051 19.151 18.697 1.00 0.00 O +ATOM 2401 CB VAL L 159 24.807 17.835 15.989 1.00 0.00 C +ATOM 2402 CG1 VAL L 159 23.311 17.680 16.251 1.00 0.00 C +ATOM 2403 CG2 VAL L 159 24.992 17.591 14.496 1.00 0.00 C +ATOM 2404 H VAL L 159 27.190 18.790 16.038 1.00 0.00 H +ATOM 2405 HA VAL L 159 24.764 19.963 15.968 1.00 0.00 H +ATOM 2406 HB VAL L 159 25.323 17.211 16.523 1.00 0.00 H +ATOM 2407 HG11 VAL L 159 23.029 16.786 16.000 1.00 0.00 H +ATOM 2408 HG12 VAL L 159 23.131 17.823 17.193 1.00 0.00 H +ATOM 2409 HG13 VAL L 159 22.821 18.332 15.726 1.00 0.00 H +ATOM 2410 HG21 VAL L 159 24.678 16.701 14.272 1.00 0.00 H +ATOM 2411 HG22 VAL L 159 24.484 18.248 13.995 1.00 0.00 H +ATOM 2412 HG23 VAL L 159 25.932 17.668 14.269 1.00 0.00 H +ATOM 2413 N LEU L 160 24.021 20.058 18.327 1.00 0.00 N +ATOM 2414 CA LEU L 160 23.686 20.326 19.722 1.00 0.00 C +ATOM 2415 C LEU L 160 22.310 19.753 20.067 1.00 0.00 C +ATOM 2416 O LEU L 160 21.272 20.253 19.618 1.00 0.00 O +ATOM 2417 CB LEU L 160 23.694 21.843 19.976 1.00 0.00 C +ATOM 2418 CG LEU L 160 23.494 22.436 21.386 1.00 0.00 C +ATOM 2419 CD1 LEU L 160 24.164 23.796 21.408 1.00 0.00 C +ATOM 2420 CD2 LEU L 160 22.025 22.615 21.752 1.00 0.00 C +ATOM 2421 H LEU L 160 23.403 20.303 17.782 1.00 0.00 H +ATOM 2422 HA LEU L 160 24.349 19.899 20.286 1.00 0.00 H +ATOM 2423 HB2 LEU L 160 24.544 22.177 19.650 1.00 0.00 H +ATOM 2424 HB3 LEU L 160 23.004 22.225 19.411 1.00 0.00 H +ATOM 2425 HG LEU L 160 23.877 21.820 22.030 1.00 0.00 H +ATOM 2426 HD11 LEU L 160 24.055 24.196 22.285 1.00 0.00 H +ATOM 2427 HD12 LEU L 160 25.109 23.695 21.214 1.00 0.00 H +ATOM 2428 HD13 LEU L 160 23.757 24.368 20.739 1.00 0.00 H +ATOM 2429 HD21 LEU L 160 21.957 22.989 22.644 1.00 0.00 H +ATOM 2430 HD22 LEU L 160 21.604 23.215 21.117 1.00 0.00 H +ATOM 2431 HD23 LEU L 160 21.578 21.754 21.728 1.00 0.00 H +ATOM 2432 N ASN L 161 22.308 18.693 20.892 1.00 0.00 N +ATOM 2433 CA ASN L 161 21.080 18.057 21.349 1.00 0.00 C +ATOM 2434 C ASN L 161 20.788 18.316 22.815 1.00 0.00 C +ATOM 2435 O ASN L 161 21.684 18.459 23.647 1.00 0.00 O +ATOM 2436 CB ASN L 161 21.149 16.558 21.142 1.00 0.00 C +ATOM 2437 CG ASN L 161 21.289 16.139 19.687 1.00 0.00 C +ATOM 2438 OD1 ASN L 161 20.959 16.859 18.750 1.00 0.00 O +ATOM 2439 ND2 ASN L 161 21.782 14.930 19.469 1.00 0.00 N +ATOM 2440 H ASN L 161 23.025 18.329 21.198 1.00 0.00 H +ATOM 2441 HA ASN L 161 20.367 18.448 20.821 1.00 0.00 H +ATOM 2442 HB2 ASN L 161 21.901 16.206 21.644 1.00 0.00 H +ATOM 2443 HB3 ASN L 161 20.348 16.153 21.510 1.00 0.00 H +ATOM 2444 HD21 ASN L 161 21.874 14.642 18.664 1.00 0.00 H +ATOM 2445 HD22 ASN L 161 22.010 14.433 20.132 1.00 0.00 H +ATOM 2446 N SER L 162 19.495 18.308 23.131 1.00 0.00 N +ATOM 2447 CA SER L 162 19.000 18.624 24.463 1.00 0.00 C +ATOM 2448 C SER L 162 17.580 18.130 24.537 1.00 0.00 C +ATOM 2449 O SER L 162 16.749 18.431 23.684 1.00 0.00 O +ATOM 2450 CB SER L 162 19.019 20.132 24.694 1.00 0.00 C +ATOM 2451 OG SER L 162 18.252 20.549 25.801 1.00 0.00 O +ATOM 2452 H SER L 162 18.874 18.116 22.568 1.00 0.00 H +ATOM 2453 HA SER L 162 19.558 18.206 25.137 1.00 0.00 H +ATOM 2454 HB2 SER L 162 19.937 20.420 24.821 1.00 0.00 H +ATOM 2455 HB3 SER L 162 18.690 20.577 23.897 1.00 0.00 H +ATOM 2456 HG SER L 162 18.671 20.384 26.510 1.00 0.00 H +ATOM 2457 N TRP L 163 17.309 17.323 25.549 1.00 0.00 N +ATOM 2458 CA TRP L 163 15.958 16.851 25.765 1.00 0.00 C +ATOM 2459 C TRP L 163 15.374 17.677 26.886 1.00 0.00 C +ATOM 2460 O TRP L 163 16.101 18.225 27.721 1.00 0.00 O +ATOM 2461 CB TRP L 163 15.921 15.392 26.197 1.00 0.00 C +ATOM 2462 CG TRP L 163 16.342 14.362 25.160 1.00 0.00 C +ATOM 2463 CD1 TRP L 163 15.413 13.488 24.664 1.00 0.00 C +ATOM 2464 CD2 TRP L 163 17.600 14.158 24.638 1.00 0.00 C +ATOM 2465 NE1 TRP L 163 16.070 12.723 23.827 1.00 0.00 N +ATOM 2466 CE2 TRP L 163 17.362 13.080 23.774 1.00 0.00 C +ATOM 2467 CE3 TRP L 163 18.883 14.694 24.737 1.00 0.00 C +ATOM 2468 CZ2 TRP L 163 18.388 12.526 23.008 1.00 0.00 C +ATOM 2469 CZ3 TRP L 163 19.914 14.149 23.975 1.00 0.00 C +ATOM 2470 CH2 TRP L 163 19.668 13.075 23.117 1.00 0.00 C +ATOM 2471 H TRP L 163 17.889 17.040 26.117 1.00 0.00 H +ATOM 2472 HA TRP L 163 15.463 16.932 24.935 1.00 0.00 H +ATOM 2473 HB2 TRP L 163 16.494 15.291 26.974 1.00 0.00 H +ATOM 2474 HB3 TRP L 163 15.018 15.183 26.482 1.00 0.00 H +ATOM 2475 HD1 TRP L 163 14.508 13.446 24.876 1.00 0.00 H +ATOM 2476 HE1 TRP L 163 15.721 12.081 23.374 1.00 0.00 H +ATOM 2477 HE3 TRP L 163 19.049 15.410 25.307 1.00 0.00 H +ATOM 2478 HZ2 TRP L 163 18.224 11.809 22.439 1.00 0.00 H +ATOM 2479 HZ3 TRP L 163 20.772 14.503 24.038 1.00 0.00 H +ATOM 2480 HH2 TRP L 163 20.364 12.721 22.612 1.00 0.00 H +ATOM 2481 N THR L 164 14.051 17.800 26.902 1.00 0.00 N +ATOM 2482 CA THR L 164 13.389 18.417 28.032 1.00 0.00 C +ATOM 2483 C THR L 164 13.283 17.365 29.137 1.00 0.00 C +ATOM 2484 O THR L 164 13.584 16.182 28.936 1.00 0.00 O +ATOM 2485 CB THR L 164 11.974 18.890 27.645 1.00 0.00 C +ATOM 2486 OG1 THR L 164 11.350 17.795 26.988 1.00 0.00 O +ATOM 2487 CG2 THR L 164 11.972 20.111 26.780 1.00 0.00 C +ATOM 2488 H THR L 164 13.527 17.534 26.274 1.00 0.00 H +ATOM 2489 HA THR L 164 13.896 19.189 28.328 1.00 0.00 H +ATOM 2490 HB THR L 164 11.491 19.154 28.443 1.00 0.00 H +ATOM 2491 HG1 THR L 164 11.748 17.083 27.189 1.00 0.00 H +ATOM 2492 HG21 THR L 164 11.058 20.358 26.571 1.00 0.00 H +ATOM 2493 HG22 THR L 164 12.405 20.841 27.250 1.00 0.00 H +ATOM 2494 HG23 THR L 164 12.452 19.926 25.958 1.00 0.00 H +ATOM 2495 N ASP L 165 12.895 17.776 30.345 1.00 0.00 N +ATOM 2496 CA ASP L 165 12.553 16.806 31.378 1.00 0.00 C +ATOM 2497 C ASP L 165 11.175 16.263 30.992 1.00 0.00 C +ATOM 2498 O ASP L 165 10.431 16.911 30.247 1.00 0.00 O +ATOM 2499 CB ASP L 165 12.477 17.465 32.764 1.00 0.00 C +ATOM 2500 CG ASP L 165 13.797 18.018 33.299 1.00 0.00 C +ATOM 2501 OD1 ASP L 165 14.801 17.302 33.303 1.00 0.00 O +ATOM 2502 OD2 ASP L 165 13.810 19.171 33.726 1.00 0.00 O +ATOM 2503 H ASP L 165 12.825 18.600 30.582 1.00 0.00 H +ATOM 2504 HA ASP L 165 13.226 16.110 31.433 1.00 0.00 H +ATOM 2505 HB2 ASP L 165 11.832 18.189 32.727 1.00 0.00 H +ATOM 2506 HB3 ASP L 165 12.136 16.814 33.397 1.00 0.00 H +ATOM 2507 N GLN L 166 10.813 15.069 31.483 1.00 0.00 N +ATOM 2508 CA GLN L 166 9.541 14.438 31.149 1.00 0.00 C +ATOM 2509 C GLN L 166 8.340 15.302 31.502 1.00 0.00 C +ATOM 2510 O GLN L 166 8.298 15.919 32.574 1.00 0.00 O +ATOM 2511 CB GLN L 166 9.430 13.120 31.880 1.00 0.00 C +ATOM 2512 CG GLN L 166 8.457 12.158 31.226 1.00 0.00 C +ATOM 2513 CD GLN L 166 8.378 10.799 31.894 1.00 0.00 C +ATOM 2514 OE1 GLN L 166 8.794 10.610 33.034 1.00 0.00 O +ATOM 2515 NE2 GLN L 166 7.817 9.805 31.220 1.00 0.00 N +ATOM 2516 H GLN L 166 11.303 14.607 32.019 1.00 0.00 H +ATOM 2517 HA GLN L 166 9.532 14.307 30.188 1.00 0.00 H +ATOM 2518 HB2 GLN L 166 10.306 12.706 31.924 1.00 0.00 H +ATOM 2519 HB3 GLN L 166 9.148 13.285 32.793 1.00 0.00 H +ATOM 2520 HG2 GLN L 166 7.574 12.558 31.226 1.00 0.00 H +ATOM 2521 HG3 GLN L 166 8.713 12.036 30.298 1.00 0.00 H +ATOM 2522 HE21 GLN L 166 7.526 9.937 30.422 1.00 0.00 H +ATOM 2523 HE22 GLN L 166 7.744 9.028 31.581 1.00 0.00 H +ATOM 2524 N ASP L 167 7.383 15.356 30.564 1.00 0.00 N +ATOM 2525 CA ASP L 167 6.187 16.157 30.738 1.00 0.00 C +ATOM 2526 C ASP L 167 5.392 15.511 31.859 1.00 0.00 C +ATOM 2527 O ASP L 167 5.072 14.321 31.879 1.00 0.00 O +ATOM 2528 CB ASP L 167 5.339 16.182 29.471 1.00 0.00 C +ATOM 2529 CG ASP L 167 4.448 17.417 29.318 1.00 0.00 C +ATOM 2530 OD1 ASP L 167 3.643 17.705 30.204 1.00 0.00 O +ATOM 2531 OD2 ASP L 167 4.543 18.087 28.285 1.00 0.00 O +ATOM 2532 H ASP L 167 7.418 14.929 29.818 1.00 0.00 H +ATOM 2533 HA ASP L 167 6.430 17.074 30.941 1.00 0.00 H +ATOM 2534 HB2 ASP L 167 5.928 16.126 28.702 1.00 0.00 H +ATOM 2535 HB3 ASP L 167 4.778 15.391 29.457 1.00 0.00 H +ATOM 2536 N SER L 168 5.223 16.390 32.846 1.00 0.00 N +ATOM 2537 CA SER L 168 4.492 16.135 34.075 1.00 0.00 C +ATOM 2538 C SER L 168 3.009 15.804 33.904 1.00 0.00 C +ATOM 2539 O SER L 168 2.393 15.182 34.769 1.00 0.00 O +ATOM 2540 CB SER L 168 4.686 17.376 34.941 1.00 0.00 C +ATOM 2541 OG SER L 168 3.831 17.442 36.073 1.00 0.00 O +ATOM 2542 H SER L 168 5.548 17.186 32.811 1.00 0.00 H +ATOM 2543 HA SER L 168 4.846 15.329 34.482 1.00 0.00 H +ATOM 2544 HB2 SER L 168 5.607 17.405 35.243 1.00 0.00 H +ATOM 2545 HB3 SER L 168 4.542 18.164 34.394 1.00 0.00 H +ATOM 2546 HG SER L 168 3.990 18.145 36.504 1.00 0.00 H +ATOM 2547 N LYS L 169 2.437 16.239 32.780 1.00 0.00 N +ATOM 2548 CA LYS L 169 1.030 16.067 32.467 1.00 0.00 C +ATOM 2549 C LYS L 169 0.778 14.876 31.544 1.00 0.00 C +ATOM 2550 O LYS L 169 -0.138 14.092 31.802 1.00 0.00 O +ATOM 2551 CB LYS L 169 0.504 17.325 31.795 1.00 0.00 C +ATOM 2552 CG LYS L 169 0.762 18.647 32.510 1.00 0.00 C +ATOM 2553 CD LYS L 169 0.332 19.750 31.554 1.00 0.00 C +ATOM 2554 CE LYS L 169 0.347 21.119 32.210 1.00 0.00 C +ATOM 2555 NZ LYS L 169 -0.351 22.065 31.358 1.00 0.00 N +ATOM 2556 H LYS L 169 2.874 16.653 32.166 1.00 0.00 H +ATOM 2557 HA LYS L 169 0.568 15.899 33.304 1.00 0.00 H +ATOM 2558 HB2 LYS L 169 0.894 17.380 30.909 1.00 0.00 H +ATOM 2559 HB3 LYS L 169 -0.454 17.227 31.678 1.00 0.00 H +ATOM 2560 HG2 LYS L 169 0.260 18.694 33.339 1.00 0.00 H +ATOM 2561 HG3 LYS L 169 1.700 18.737 32.741 1.00 0.00 H +ATOM 2562 HD2 LYS L 169 0.922 19.756 30.784 1.00 0.00 H +ATOM 2563 HD3 LYS L 169 -0.561 19.561 31.226 1.00 0.00 H +ATOM 2564 HE2 LYS L 169 -0.078 21.077 33.081 1.00 0.00 H +ATOM 2565 HE3 LYS L 169 1.261 21.410 32.354 1.00 0.00 H +ATOM 2566 HZ1 LYS L 169 0.121 22.817 31.300 1.00 0.00 H +ATOM 2567 HZ2 LYS L 169 -0.452 21.715 30.546 1.00 0.00 H +ATOM 2568 HZ3 LYS L 169 -1.151 22.243 31.705 1.00 0.00 H +ATOM 2569 N ASP L 170 1.570 14.713 30.466 1.00 0.00 N +ATOM 2570 CA ASP L 170 1.346 13.627 29.517 1.00 0.00 C +ATOM 2571 C ASP L 170 2.468 12.603 29.325 1.00 0.00 C +ATOM 2572 O ASP L 170 2.453 11.865 28.338 1.00 0.00 O +ATOM 2573 CB ASP L 170 0.979 14.253 28.156 1.00 0.00 C +ATOM 2574 CG ASP L 170 2.077 15.071 27.477 1.00 0.00 C +ATOM 2575 OD1 ASP L 170 2.985 14.474 26.922 1.00 0.00 O +ATOM 2576 OD2 ASP L 170 2.024 16.300 27.488 1.00 0.00 O +ATOM 2577 H ASP L 170 2.236 15.222 30.275 1.00 0.00 H +ATOM 2578 HA ASP L 170 0.634 13.098 29.910 1.00 0.00 H +ATOM 2579 HB2 ASP L 170 0.712 13.541 27.554 1.00 0.00 H +ATOM 2580 HB3 ASP L 170 0.205 14.824 28.281 1.00 0.00 H +ATOM 2581 N SER L 171 3.446 12.536 30.242 1.00 0.00 N +ATOM 2582 CA SER L 171 4.600 11.626 30.202 1.00 0.00 C +ATOM 2583 C SER L 171 5.523 11.605 28.970 1.00 0.00 C +ATOM 2584 O SER L 171 6.375 10.718 28.858 1.00 0.00 O +ATOM 2585 CB SER L 171 4.131 10.185 30.456 1.00 0.00 C +ATOM 2586 OG SER L 171 3.495 9.999 31.708 1.00 0.00 O +ATOM 2587 H SER L 171 3.453 13.044 30.936 1.00 0.00 H +ATOM 2588 HA SER L 171 5.161 12.006 30.896 1.00 0.00 H +ATOM 2589 HB2 SER L 171 3.518 9.925 29.750 1.00 0.00 H +ATOM 2590 HB3 SER L 171 4.896 9.591 30.401 1.00 0.00 H +ATOM 2591 HG SER L 171 3.261 9.196 31.787 1.00 0.00 H +ATOM 2592 N THR L 172 5.437 12.545 28.018 1.00 0.00 N +ATOM 2593 CA THR L 172 6.340 12.516 26.872 1.00 0.00 C +ATOM 2594 C THR L 172 7.565 13.395 27.066 1.00 0.00 C +ATOM 2595 O THR L 172 7.647 14.232 27.958 1.00 0.00 O +ATOM 2596 CB THR L 172 5.650 12.982 25.571 1.00 0.00 C +ATOM 2597 OG1 THR L 172 5.360 14.366 25.724 1.00 0.00 O +ATOM 2598 CG2 THR L 172 4.417 12.166 25.239 1.00 0.00 C +ATOM 2599 H THR L 172 4.872 13.194 28.021 1.00 0.00 H +ATOM 2600 HA THR L 172 6.608 11.587 26.799 1.00 0.00 H +ATOM 2601 HB THR L 172 6.241 12.844 24.814 1.00 0.00 H +ATOM 2602 HG1 THR L 172 4.877 14.623 25.087 1.00 0.00 H +ATOM 2603 HG21 THR L 172 4.022 12.496 24.417 1.00 0.00 H +ATOM 2604 HG22 THR L 172 4.665 11.235 25.126 1.00 0.00 H +ATOM 2605 HG23 THR L 172 3.773 12.243 25.961 1.00 0.00 H +ATOM 2606 N TYR L 173 8.555 13.176 26.215 1.00 0.00 N +ATOM 2607 CA TYR L 173 9.728 14.027 26.145 1.00 0.00 C +ATOM 2608 C TYR L 173 9.632 14.895 24.909 1.00 0.00 C +ATOM 2609 O TYR L 173 8.803 14.688 24.027 1.00 0.00 O +ATOM 2610 CB TYR L 173 10.992 13.181 26.056 1.00 0.00 C +ATOM 2611 CG TYR L 173 11.239 12.408 27.331 1.00 0.00 C +ATOM 2612 CD1 TYR L 173 11.933 13.036 28.366 1.00 0.00 C +ATOM 2613 CD2 TYR L 173 10.755 11.104 27.476 1.00 0.00 C +ATOM 2614 CE1 TYR L 173 12.145 12.358 29.564 1.00 0.00 C +ATOM 2615 CE2 TYR L 173 10.963 10.419 28.675 1.00 0.00 C +ATOM 2616 CZ TYR L 173 11.657 11.055 29.713 1.00 0.00 C +ATOM 2617 OH TYR L 173 11.858 10.403 30.917 1.00 0.00 O +ATOM 2618 H TYR L 173 8.564 12.522 25.656 1.00 0.00 H +ATOM 2619 HA TYR L 173 9.769 14.576 26.944 1.00 0.00 H +ATOM 2620 HB2 TYR L 173 10.916 12.563 25.312 1.00 0.00 H +ATOM 2621 HB3 TYR L 173 11.753 13.754 25.872 1.00 0.00 H +ATOM 2622 HD1 TYR L 173 12.252 13.903 28.256 1.00 0.00 H +ATOM 2623 HD2 TYR L 173 10.297 10.695 26.778 1.00 0.00 H +ATOM 2624 HE1 TYR L 173 12.607 12.768 30.259 1.00 0.00 H +ATOM 2625 HE2 TYR L 173 10.645 9.552 28.783 1.00 0.00 H +ATOM 2626 HH TYR L 173 11.417 9.688 30.926 1.00 0.00 H +ATOM 2627 N SER L 174 10.459 15.923 24.870 1.00 0.00 N +ATOM 2628 CA SER L 174 10.640 16.718 23.667 1.00 0.00 C +ATOM 2629 C SER L 174 12.151 16.802 23.493 1.00 0.00 C +ATOM 2630 O SER L 174 12.917 16.553 24.431 1.00 0.00 O +ATOM 2631 CB SER L 174 10.029 18.091 23.842 1.00 0.00 C +ATOM 2632 OG SER L 174 8.627 17.944 23.958 1.00 0.00 O +ATOM 2633 H SER L 174 10.933 16.182 25.539 1.00 0.00 H +ATOM 2634 HA SER L 174 10.206 16.329 22.891 1.00 0.00 H +ATOM 2635 HB2 SER L 174 10.390 18.523 24.632 1.00 0.00 H +ATOM 2636 HB3 SER L 174 10.248 18.657 23.085 1.00 0.00 H +ATOM 2637 HG SER L 174 8.434 17.128 24.007 1.00 0.00 H +ATOM 2638 N MET L 175 12.621 17.145 22.296 1.00 0.00 N +ATOM 2639 CA MET L 175 14.042 17.086 22.000 1.00 0.00 C +ATOM 2640 C MET L 175 14.368 18.114 20.930 1.00 0.00 C +ATOM 2641 O MET L 175 13.593 18.310 20.000 1.00 0.00 O +ATOM 2642 CB MET L 175 14.333 15.654 21.555 1.00 0.00 C +ATOM 2643 CG MET L 175 15.756 15.198 21.400 1.00 0.00 C +ATOM 2644 SD MET L 175 16.528 15.622 19.826 1.00 0.00 S +ATOM 2645 CE MET L 175 18.022 14.702 20.062 1.00 0.00 C +ATOM 2646 H MET L 175 12.130 17.414 21.643 1.00 0.00 H +ATOM 2647 HA MET L 175 14.597 17.299 22.767 1.00 0.00 H +ATOM 2648 HB2 MET L 175 13.906 15.060 22.192 1.00 0.00 H +ATOM 2649 HB3 MET L 175 13.891 15.520 20.702 1.00 0.00 H +ATOM 2650 HG2 MET L 175 16.284 15.582 22.117 1.00 0.00 H +ATOM 2651 HG3 MET L 175 15.786 14.235 21.510 1.00 0.00 H +ATOM 2652 HE1 MET L 175 18.594 14.809 19.286 1.00 0.00 H +ATOM 2653 HE2 MET L 175 18.483 15.029 20.850 1.00 0.00 H +ATOM 2654 HE3 MET L 175 17.809 13.763 20.179 1.00 0.00 H +ATOM 2655 N SER L 176 15.504 18.801 21.065 1.00 0.00 N +ATOM 2656 CA SER L 176 15.926 19.813 20.116 1.00 0.00 C +ATOM 2657 C SER L 176 17.381 19.614 19.733 1.00 0.00 C +ATOM 2658 O SER L 176 18.284 19.555 20.566 1.00 0.00 O +ATOM 2659 CB SER L 176 15.729 21.174 20.735 1.00 0.00 C +ATOM 2660 OG SER L 176 16.280 22.237 19.982 1.00 0.00 O +ATOM 2661 H SER L 176 16.051 18.686 21.718 1.00 0.00 H +ATOM 2662 HA SER L 176 15.393 19.740 19.309 1.00 0.00 H +ATOM 2663 HB2 SER L 176 14.779 21.331 20.851 1.00 0.00 H +ATOM 2664 HB3 SER L 176 16.127 21.177 21.620 1.00 0.00 H +ATOM 2665 HG SER L 176 15.937 22.963 20.229 1.00 0.00 H +ATOM 2666 N SER L 177 17.544 19.539 18.412 1.00 0.00 N +ATOM 2667 CA SER L 177 18.818 19.310 17.754 1.00 0.00 C +ATOM 2668 C SER L 177 19.140 20.494 16.850 1.00 0.00 C +ATOM 2669 O SER L 177 18.357 20.843 15.957 1.00 0.00 O +ATOM 2670 CB SER L 177 18.721 18.041 16.927 1.00 0.00 C +ATOM 2671 OG SER L 177 19.948 17.715 16.297 1.00 0.00 O +ATOM 2672 H SER L 177 16.890 19.624 17.860 1.00 0.00 H +ATOM 2673 HA SER L 177 19.522 19.215 18.414 1.00 0.00 H +ATOM 2674 HB2 SER L 177 18.447 17.306 17.497 1.00 0.00 H +ATOM 2675 HB3 SER L 177 18.032 18.149 16.253 1.00 0.00 H +ATOM 2676 HG SER L 177 20.050 16.881 16.297 1.00 0.00 H +ATOM 2677 N THR L 178 20.309 21.103 17.052 1.00 0.00 N +ATOM 2678 CA THR L 178 20.694 22.262 16.267 1.00 0.00 C +ATOM 2679 C THR L 178 22.006 21.984 15.558 1.00 0.00 C +ATOM 2680 O THR L 178 23.012 21.652 16.183 1.00 0.00 O +ATOM 2681 CB THR L 178 20.843 23.507 17.182 1.00 0.00 C +ATOM 2682 OG1 THR L 178 19.570 23.699 17.794 1.00 0.00 O +ATOM 2683 CG2 THR L 178 21.243 24.771 16.437 1.00 0.00 C +ATOM 2684 H THR L 178 20.888 20.857 17.638 1.00 0.00 H +ATOM 2685 HA THR L 178 20.004 22.440 15.609 1.00 0.00 H +ATOM 2686 HB THR L 178 21.556 23.346 17.820 1.00 0.00 H +ATOM 2687 HG1 THR L 178 19.573 24.418 18.228 1.00 0.00 H +ATOM 2688 HG21 THR L 178 21.318 25.507 17.065 1.00 0.00 H +ATOM 2689 HG22 THR L 178 22.097 24.632 15.999 1.00 0.00 H +ATOM 2690 HG23 THR L 178 20.569 24.982 15.772 1.00 0.00 H +ATOM 2691 N LEU L 179 21.969 22.084 14.223 1.00 0.00 N +ATOM 2692 CA LEU L 179 23.164 21.938 13.409 1.00 0.00 C +ATOM 2693 C LEU L 179 23.657 23.318 13.007 1.00 0.00 C +ATOM 2694 O LEU L 179 22.914 24.065 12.381 1.00 0.00 O +ATOM 2695 CB LEU L 179 22.835 21.121 12.177 1.00 0.00 C +ATOM 2696 CG LEU L 179 23.948 20.879 11.160 1.00 0.00 C +ATOM 2697 CD1 LEU L 179 25.053 20.052 11.779 1.00 0.00 C +ATOM 2698 CD2 LEU L 179 23.380 20.154 9.955 1.00 0.00 C +ATOM 2699 H LEU L 179 21.252 22.237 13.774 1.00 0.00 H +ATOM 2700 HA LEU L 179 23.858 21.483 13.911 1.00 0.00 H +ATOM 2701 HB2 LEU L 179 22.509 20.256 12.472 1.00 0.00 H +ATOM 2702 HB3 LEU L 179 22.102 21.559 11.717 1.00 0.00 H +ATOM 2703 HG LEU L 179 24.316 21.733 10.883 1.00 0.00 H +ATOM 2704 HD11 LEU L 179 25.753 19.905 11.124 1.00 0.00 H +ATOM 2705 HD12 LEU L 179 25.420 20.522 12.544 1.00 0.00 H +ATOM 2706 HD13 LEU L 179 24.696 19.197 12.067 1.00 0.00 H +ATOM 2707 HD21 LEU L 179 24.086 19.999 9.308 1.00 0.00 H +ATOM 2708 HD22 LEU L 179 23.007 19.304 10.235 1.00 0.00 H +ATOM 2709 HD23 LEU L 179 22.684 20.695 9.550 1.00 0.00 H +ATOM 2710 N THR L 180 24.882 23.712 13.367 1.00 0.00 N +ATOM 2711 CA THR L 180 25.413 25.015 12.970 1.00 0.00 C +ATOM 2712 C THR L 180 26.574 24.835 11.993 1.00 0.00 C +ATOM 2713 O THR L 180 27.424 23.949 12.119 1.00 0.00 O +ATOM 2714 CB THR L 180 25.882 25.824 14.215 1.00 0.00 C +ATOM 2715 OG1 THR L 180 24.749 25.900 15.066 1.00 0.00 O +ATOM 2716 CG2 THR L 180 26.325 27.251 13.913 1.00 0.00 C +ATOM 2717 H THR L 180 25.420 23.238 13.841 1.00 0.00 H +ATOM 2718 HA THR L 180 24.705 25.512 12.532 1.00 0.00 H +ATOM 2719 HB THR L 180 26.654 25.376 14.595 1.00 0.00 H +ATOM 2720 HG1 THR L 180 24.962 25.652 15.840 1.00 0.00 H +ATOM 2721 HG21 THR L 180 26.600 27.685 14.735 1.00 0.00 H +ATOM 2722 HG22 THR L 180 27.070 27.234 13.292 1.00 0.00 H +ATOM 2723 HG23 THR L 180 25.587 27.743 13.520 1.00 0.00 H +ATOM 2724 N LEU L 181 26.524 25.711 10.983 1.00 0.00 N +ATOM 2725 CA LEU L 181 27.463 25.741 9.869 1.00 0.00 C +ATOM 2726 C LEU L 181 27.934 27.179 9.677 1.00 0.00 C +ATOM 2727 O LEU L 181 27.398 28.088 10.311 1.00 0.00 O +ATOM 2728 CB LEU L 181 26.782 25.298 8.563 1.00 0.00 C +ATOM 2729 CG LEU L 181 25.716 24.189 8.510 1.00 0.00 C +ATOM 2730 CD1 LEU L 181 25.140 24.114 7.113 1.00 0.00 C +ATOM 2731 CD2 LEU L 181 26.321 22.848 8.883 1.00 0.00 C +ATOM 2732 H LEU L 181 25.921 26.322 10.931 1.00 0.00 H +ATOM 2733 HA LEU L 181 28.199 25.141 10.068 1.00 0.00 H +ATOM 2734 HB2 LEU L 181 26.374 26.091 8.182 1.00 0.00 H +ATOM 2735 HB3 LEU L 181 27.492 25.027 7.960 1.00 0.00 H +ATOM 2736 HG LEU L 181 25.014 24.399 9.146 1.00 0.00 H +ATOM 2737 HD11 LEU L 181 24.468 23.416 7.077 1.00 0.00 H +ATOM 2738 HD12 LEU L 181 24.734 24.965 6.884 1.00 0.00 H +ATOM 2739 HD13 LEU L 181 25.848 23.913 6.481 1.00 0.00 H +ATOM 2740 HD21 LEU L 181 25.636 22.162 8.844 1.00 0.00 H +ATOM 2741 HD22 LEU L 181 27.033 22.630 8.261 1.00 0.00 H +ATOM 2742 HD23 LEU L 181 26.681 22.894 9.782 1.00 0.00 H +ATOM 2743 N THR L 182 28.949 27.456 8.838 1.00 0.00 N +ATOM 2744 CA THR L 182 29.246 28.848 8.470 1.00 0.00 C +ATOM 2745 C THR L 182 28.182 29.299 7.479 1.00 0.00 C +ATOM 2746 O THR L 182 27.551 28.453 6.843 1.00 0.00 O +ATOM 2747 CB THR L 182 30.605 29.056 7.754 1.00 0.00 C +ATOM 2748 OG1 THR L 182 30.708 28.041 6.774 1.00 0.00 O +ATOM 2749 CG2 THR L 182 31.784 29.019 8.692 1.00 0.00 C +ATOM 2750 H THR L 182 29.464 26.867 8.481 1.00 0.00 H +ATOM 2751 HA THR L 182 29.269 29.346 9.302 1.00 0.00 H +ATOM 2752 HB THR L 182 30.627 29.941 7.358 1.00 0.00 H +ATOM 2753 HG1 THR L 182 31.409 28.155 6.325 1.00 0.00 H +ATOM 2754 HG21 THR L 182 32.602 29.154 8.189 1.00 0.00 H +ATOM 2755 HG22 THR L 182 31.693 29.721 9.355 1.00 0.00 H +ATOM 2756 HG23 THR L 182 31.817 28.158 9.137 1.00 0.00 H +ATOM 2757 N LYS L 183 27.956 30.606 7.325 1.00 0.00 N +ATOM 2758 CA LYS L 183 27.011 31.116 6.340 1.00 0.00 C +ATOM 2759 C LYS L 183 27.385 30.638 4.933 1.00 0.00 C +ATOM 2760 O LYS L 183 26.522 30.219 4.166 1.00 0.00 O +ATOM 2761 CB LYS L 183 27.012 32.641 6.405 1.00 0.00 C +ATOM 2762 CG LYS L 183 26.172 33.284 5.323 1.00 0.00 C +ATOM 2763 CD LYS L 183 26.362 34.776 5.312 1.00 0.00 C +ATOM 2764 CE LYS L 183 25.742 35.261 4.014 1.00 0.00 C +ATOM 2765 NZ LYS L 183 25.587 36.699 4.029 1.00 0.00 N +ATOM 2766 H LYS L 183 28.346 31.216 7.788 1.00 0.00 H +ATOM 2767 HA LYS L 183 26.123 30.781 6.539 1.00 0.00 H +ATOM 2768 HB2 LYS L 183 26.682 32.922 7.273 1.00 0.00 H +ATOM 2769 HB3 LYS L 183 27.925 32.961 6.331 1.00 0.00 H +ATOM 2770 HG2 LYS L 183 26.415 32.917 4.459 1.00 0.00 H +ATOM 2771 HG3 LYS L 183 25.236 33.074 5.467 1.00 0.00 H +ATOM 2772 HD2 LYS L 183 25.932 35.187 6.078 1.00 0.00 H +ATOM 2773 HD3 LYS L 183 27.303 35.008 5.356 1.00 0.00 H +ATOM 2774 HE2 LYS L 183 26.300 34.999 3.265 1.00 0.00 H +ATOM 2775 HE3 LYS L 183 24.878 34.839 3.885 1.00 0.00 H +ATOM 2776 HZ1 LYS L 183 24.992 36.940 3.413 1.00 0.00 H +ATOM 2777 HZ2 LYS L 183 25.304 36.959 4.832 1.00 0.00 H +ATOM 2778 HZ3 LYS L 183 26.370 37.084 3.852 1.00 0.00 H +ATOM 2779 N ASP L 184 28.683 30.643 4.607 1.00 0.00 N +ATOM 2780 CA ASP L 184 29.152 30.188 3.313 1.00 0.00 C +ATOM 2781 C ASP L 184 29.020 28.680 3.131 1.00 0.00 C +ATOM 2782 O ASP L 184 28.547 28.264 2.079 1.00 0.00 O +ATOM 2783 CB ASP L 184 30.595 30.694 3.165 1.00 0.00 C +ATOM 2784 CG ASP L 184 30.714 32.234 3.143 1.00 0.00 C +ATOM 2785 OD1 ASP L 184 29.712 32.961 3.057 1.00 0.00 O +ATOM 2786 OD2 ASP L 184 31.840 32.725 3.206 1.00 0.00 O +ATOM 2787 H ASP L 184 29.307 30.911 5.134 1.00 0.00 H +ATOM 2788 HA ASP L 184 28.598 30.550 2.604 1.00 0.00 H +ATOM 2789 HB2 ASP L 184 31.128 30.347 3.898 1.00 0.00 H +ATOM 2790 HB3 ASP L 184 30.972 30.337 2.346 1.00 0.00 H +ATOM 2791 N GLU L 185 29.360 27.810 4.087 1.00 0.00 N +ATOM 2792 CA GLU L 185 29.101 26.372 3.962 1.00 0.00 C +ATOM 2793 C GLU L 185 27.627 25.998 3.832 1.00 0.00 C +ATOM 2794 O GLU L 185 27.265 25.037 3.158 1.00 0.00 O +ATOM 2795 CB GLU L 185 29.728 25.674 5.162 1.00 0.00 C +ATOM 2796 CG GLU L 185 29.401 24.207 5.436 1.00 0.00 C +ATOM 2797 CD GLU L 185 29.524 23.245 4.267 1.00 0.00 C +ATOM 2798 OE1 GLU L 185 30.314 23.460 3.347 1.00 0.00 O +ATOM 2799 OE2 GLU L 185 28.789 22.268 4.284 1.00 0.00 O +ATOM 2800 H GLU L 185 29.745 28.036 4.822 1.00 0.00 H +ATOM 2801 HA GLU L 185 29.501 26.079 3.128 1.00 0.00 H +ATOM 2802 HB2 GLU L 185 30.691 25.744 5.068 1.00 0.00 H +ATOM 2803 HB3 GLU L 185 29.482 26.179 5.953 1.00 0.00 H +ATOM 2804 HG2 GLU L 185 29.984 23.895 6.146 1.00 0.00 H +ATOM 2805 HG3 GLU L 185 28.493 24.158 5.773 1.00 0.00 H +ATOM 2806 N TYR L 186 26.765 26.776 4.477 1.00 0.00 N +ATOM 2807 CA TYR L 186 25.327 26.637 4.357 1.00 0.00 C +ATOM 2808 C TYR L 186 24.859 26.948 2.935 1.00 0.00 C +ATOM 2809 O TYR L 186 23.936 26.324 2.409 1.00 0.00 O +ATOM 2810 CB TYR L 186 24.655 27.590 5.349 1.00 0.00 C +ATOM 2811 CG TYR L 186 23.153 27.705 5.149 1.00 0.00 C +ATOM 2812 CD1 TYR L 186 22.353 26.612 5.464 1.00 0.00 C +ATOM 2813 CD2 TYR L 186 22.591 28.862 4.594 1.00 0.00 C +ATOM 2814 CE1 TYR L 186 20.991 26.656 5.219 1.00 0.00 C +ATOM 2815 CE2 TYR L 186 21.213 28.908 4.349 1.00 0.00 C +ATOM 2816 CZ TYR L 186 20.431 27.796 4.666 1.00 0.00 C +ATOM 2817 OH TYR L 186 19.072 27.797 4.429 1.00 0.00 O +ATOM 2818 H TYR L 186 27.008 27.410 5.005 1.00 0.00 H +ATOM 2819 HA TYR L 186 25.081 25.720 4.555 1.00 0.00 H +ATOM 2820 HB2 TYR L 186 24.832 27.284 6.252 1.00 0.00 H +ATOM 2821 HB3 TYR L 186 25.055 28.470 5.264 1.00 0.00 H +ATOM 2822 HD1 TYR L 186 22.733 25.851 5.840 1.00 0.00 H +ATOM 2823 HD2 TYR L 186 23.128 29.593 4.390 1.00 0.00 H +ATOM 2824 HE1 TYR L 186 20.455 25.924 5.425 1.00 0.00 H +ATOM 2825 HE2 TYR L 186 20.824 29.668 3.980 1.00 0.00 H +ATOM 2826 HH TYR L 186 18.688 27.314 4.999 1.00 0.00 H +ATOM 2827 N GLU L 187 25.483 27.956 2.323 1.00 0.00 N +ATOM 2828 CA GLU L 187 25.118 28.363 0.973 1.00 0.00 C +ATOM 2829 C GLU L 187 25.696 27.494 -0.127 1.00 0.00 C +ATOM 2830 O GLU L 187 25.271 27.580 -1.276 1.00 0.00 O +ATOM 2831 CB GLU L 187 25.541 29.799 0.744 1.00 0.00 C +ATOM 2832 CG GLU L 187 24.728 30.778 1.584 1.00 0.00 C +ATOM 2833 CD GLU L 187 25.068 32.249 1.378 1.00 0.00 C +ATOM 2834 OE1 GLU L 187 26.138 32.574 0.857 1.00 0.00 O +ATOM 2835 OE2 GLU L 187 24.245 33.083 1.754 1.00 0.00 O +ATOM 2836 H GLU L 187 26.120 28.415 2.675 1.00 0.00 H +ATOM 2837 HA GLU L 187 24.155 28.262 0.920 1.00 0.00 H +ATOM 2838 HB2 GLU L 187 26.482 29.896 0.958 1.00 0.00 H +ATOM 2839 HB3 GLU L 187 25.439 30.019 -0.195 1.00 0.00 H +ATOM 2840 HG2 GLU L 187 23.787 30.648 1.386 1.00 0.00 H +ATOM 2841 HG3 GLU L 187 24.854 30.560 2.521 1.00 0.00 H +ATOM 2842 N ARG L 188 26.663 26.635 0.191 1.00 0.00 N +ATOM 2843 CA ARG L 188 27.178 25.686 -0.781 1.00 0.00 C +ATOM 2844 C ARG L 188 26.213 24.523 -0.981 1.00 0.00 C +ATOM 2845 O ARG L 188 26.401 23.713 -1.890 1.00 0.00 O +ATOM 2846 CB ARG L 188 28.514 25.122 -0.327 1.00 0.00 C +ATOM 2847 CG ARG L 188 29.595 26.169 -0.314 1.00 0.00 C +ATOM 2848 CD ARG L 188 30.922 25.524 0.034 1.00 0.00 C +ATOM 2849 NE ARG L 188 31.859 26.557 0.440 1.00 0.00 N +ATOM 2850 CZ ARG L 188 32.306 26.635 1.697 1.00 0.00 C +ATOM 2851 NH1 ARG L 188 31.923 25.766 2.633 1.00 0.00 N +ATOM 2852 NH2 ARG L 188 33.120 27.627 2.038 1.00 0.00 N +ATOM 2853 H ARG L 188 27.032 26.589 0.966 1.00 0.00 H +ATOM 2854 HA ARG L 188 27.286 26.166 -1.617 1.00 0.00 H +ATOM 2855 HB2 ARG L 188 28.419 24.745 0.562 1.00 0.00 H +ATOM 2856 HB3 ARG L 188 28.775 24.397 -0.916 1.00 0.00 H +ATOM 2857 HG2 ARG L 188 29.652 26.600 -1.181 1.00 0.00 H +ATOM 2858 HG3 ARG L 188 29.381 26.860 0.332 1.00 0.00 H +ATOM 2859 HD2 ARG L 188 30.804 24.879 0.749 1.00 0.00 H +ATOM 2860 HD3 ARG L 188 31.269 25.039 -0.731 1.00 0.00 H +ATOM 2861 HE ARG L 188 32.132 27.130 -0.140 1.00 0.00 H +ATOM 2862 HH11 ARG L 188 31.374 25.134 2.435 1.00 0.00 H +ATOM 2863 HH12 ARG L 188 32.225 25.837 3.435 1.00 0.00 H +ATOM 2864 HH21 ARG L 188 33.355 28.211 1.452 1.00 0.00 H +ATOM 2865 HH22 ARG L 188 33.413 27.685 2.845 1.00 0.00 H +ATOM 2866 N HIS L 189 25.176 24.408 -0.133 1.00 0.00 N +ATOM 2867 CA HIS L 189 24.213 23.309 -0.213 1.00 0.00 C +ATOM 2868 C HIS L 189 22.757 23.723 -0.309 1.00 0.00 C +ATOM 2869 O HIS L 189 22.416 24.882 -0.072 1.00 0.00 O +ATOM 2870 CB HIS L 189 24.348 22.420 0.984 1.00 0.00 C +ATOM 2871 CG HIS L 189 25.713 21.781 1.041 1.00 0.00 C +ATOM 2872 ND1 HIS L 189 26.225 20.821 0.282 1.00 0.00 N +ATOM 2873 CD2 HIS L 189 26.650 22.141 1.965 1.00 0.00 C +ATOM 2874 CE1 HIS L 189 27.434 20.577 0.710 1.00 0.00 C +ATOM 2875 NE2 HIS L 189 27.669 21.377 1.723 1.00 0.00 N +ATOM 2876 H HIS L 189 25.017 24.967 0.501 1.00 0.00 H +ATOM 2877 HA HIS L 189 24.435 22.858 -1.043 1.00 0.00 H +ATOM 2878 HB2 HIS L 189 24.196 22.936 1.791 1.00 0.00 H +ATOM 2879 HB3 HIS L 189 23.667 21.730 0.956 1.00 0.00 H +ATOM 2880 HD1 HIS L 189 25.831 20.429 -0.375 1.00 0.00 H +ATOM 2881 HD2 HIS L 189 26.574 22.792 2.625 1.00 0.00 H +ATOM 2882 HE1 HIS L 189 28.023 19.949 0.360 1.00 0.00 H +ATOM 2883 HE2 HIS L 189 28.404 21.393 2.169 1.00 0.00 H +ATOM 2884 N ASN L 190 21.922 22.716 -0.615 1.00 0.00 N +ATOM 2885 CA ASN L 190 20.497 22.895 -0.867 1.00 0.00 C +ATOM 2886 C ASN L 190 19.544 22.203 0.094 1.00 0.00 C +ATOM 2887 O ASN L 190 18.668 22.795 0.721 1.00 0.00 O +ATOM 2888 CB ASN L 190 20.105 22.389 -2.262 1.00 0.00 C +ATOM 2889 CG ASN L 190 20.871 22.969 -3.432 1.00 0.00 C +ATOM 2890 OD1 ASN L 190 21.552 22.247 -4.159 1.00 0.00 O +ATOM 2891 ND2 ASN L 190 20.768 24.276 -3.644 1.00 0.00 N +ATOM 2892 H ASN L 190 22.181 21.899 -0.681 1.00 0.00 H +ATOM 2893 HA ASN L 190 20.397 23.854 -0.757 1.00 0.00 H +ATOM 2894 HB2 ASN L 190 20.213 21.425 -2.277 1.00 0.00 H +ATOM 2895 HB3 ASN L 190 19.162 22.571 -2.397 1.00 0.00 H +ATOM 2896 HD21 ASN L 190 21.184 24.639 -4.304 1.00 0.00 H +ATOM 2897 HD22 ASN L 190 20.286 24.760 -3.122 1.00 0.00 H +ATOM 2898 N SER L 191 19.732 20.895 0.173 1.00 0.00 N +ATOM 2899 CA SER L 191 18.857 19.989 0.892 1.00 0.00 C +ATOM 2900 C SER L 191 19.255 19.814 2.356 1.00 0.00 C +ATOM 2901 O SER L 191 20.408 19.501 2.655 1.00 0.00 O +ATOM 2902 CB SER L 191 18.908 18.695 0.094 1.00 0.00 C +ATOM 2903 OG SER L 191 17.995 17.710 0.521 1.00 0.00 O +ATOM 2904 H SER L 191 20.395 20.498 -0.204 1.00 0.00 H +ATOM 2905 HA SER L 191 17.952 20.332 0.954 1.00 0.00 H +ATOM 2906 HB2 SER L 191 18.736 18.897 -0.839 1.00 0.00 H +ATOM 2907 HB3 SER L 191 19.806 18.332 0.145 1.00 0.00 H +ATOM 2908 HG SER L 191 17.983 17.684 1.361 1.00 0.00 H +ATOM 2909 N TYR L 192 18.339 20.063 3.302 1.00 0.00 N +ATOM 2910 CA TYR L 192 18.634 19.900 4.722 1.00 0.00 C +ATOM 2911 C TYR L 192 17.562 19.050 5.361 1.00 0.00 C +ATOM 2912 O TYR L 192 16.382 19.386 5.361 1.00 0.00 O +ATOM 2913 CB TYR L 192 18.696 21.255 5.425 1.00 0.00 C +ATOM 2914 CG TYR L 192 19.937 22.040 5.029 1.00 0.00 C +ATOM 2915 CD1 TYR L 192 19.934 22.830 3.873 1.00 0.00 C +ATOM 2916 CD2 TYR L 192 21.093 21.931 5.802 1.00 0.00 C +ATOM 2917 CE1 TYR L 192 21.095 23.499 3.476 1.00 0.00 C +ATOM 2918 CE2 TYR L 192 22.255 22.601 5.411 1.00 0.00 C +ATOM 2919 CZ TYR L 192 22.250 23.376 4.253 1.00 0.00 C +ATOM 2920 OH TYR L 192 23.418 24.001 3.864 1.00 0.00 O +ATOM 2921 H TYR L 192 17.538 20.328 3.135 1.00 0.00 H +ATOM 2922 HA TYR L 192 19.498 19.468 4.811 1.00 0.00 H +ATOM 2923 HB2 TYR L 192 17.904 21.770 5.206 1.00 0.00 H +ATOM 2924 HB3 TYR L 192 18.690 21.122 6.386 1.00 0.00 H +ATOM 2925 HD1 TYR L 192 19.157 22.910 3.368 1.00 0.00 H +ATOM 2926 HD2 TYR L 192 21.090 21.414 6.575 1.00 0.00 H +ATOM 2927 HE1 TYR L 192 21.099 24.019 2.705 1.00 0.00 H +ATOM 2928 HE2 TYR L 192 23.029 22.530 5.922 1.00 0.00 H +ATOM 2929 HH TYR L 192 24.022 23.840 4.424 1.00 0.00 H +ATOM 2930 N THR L 193 18.021 17.941 5.936 1.00 0.00 N +ATOM 2931 CA THR L 193 17.153 16.901 6.468 1.00 0.00 C +ATOM 2932 C THR L 193 17.419 16.577 7.934 1.00 0.00 C +ATOM 2933 O THR L 193 18.549 16.392 8.387 1.00 0.00 O +ATOM 2934 CB THR L 193 17.333 15.630 5.605 1.00 0.00 C +ATOM 2935 OG1 THR L 193 16.966 15.991 4.281 1.00 0.00 O +ATOM 2936 CG2 THR L 193 16.492 14.457 6.060 1.00 0.00 C +ATOM 2937 H THR L 193 18.859 17.772 6.028 1.00 0.00 H +ATOM 2938 HA THR L 193 16.241 17.229 6.429 1.00 0.00 H +ATOM 2939 HB THR L 193 18.253 15.333 5.678 1.00 0.00 H +ATOM 2940 HG1 THR L 193 16.171 16.261 4.274 1.00 0.00 H +ATOM 2941 HG21 THR L 193 16.653 13.698 5.478 1.00 0.00 H +ATOM 2942 HG22 THR L 193 16.730 14.222 6.971 1.00 0.00 H +ATOM 2943 HG23 THR L 193 15.553 14.698 6.024 1.00 0.00 H +ATOM 2944 N CYS L 194 16.301 16.488 8.644 1.00 0.00 N +ATOM 2945 CA CYS L 194 16.261 16.115 10.040 1.00 0.00 C +ATOM 2946 C CYS L 194 15.457 14.823 10.110 1.00 0.00 C +ATOM 2947 O CYS L 194 14.233 14.775 9.985 1.00 0.00 O +ATOM 2948 CB CYS L 194 15.588 17.214 10.844 1.00 0.00 C +ATOM 2949 SG CYS L 194 15.277 16.738 12.563 1.00 0.00 S +ATOM 2950 H CYS L 194 15.524 16.649 8.312 1.00 0.00 H +ATOM 2951 HA CYS L 194 17.150 15.989 10.408 1.00 0.00 H +ATOM 2952 HB2 CYS L 194 16.146 18.008 10.829 1.00 0.00 H +ATOM 2953 HB3 CYS L 194 14.747 17.450 10.421 1.00 0.00 H +ATOM 2954 N GLU L 195 16.235 13.764 10.295 1.00 0.00 N +ATOM 2955 CA GLU L 195 15.757 12.392 10.353 1.00 0.00 C +ATOM 2956 C GLU L 195 15.577 11.887 11.784 1.00 0.00 C +ATOM 2957 O GLU L 195 16.400 12.166 12.656 1.00 0.00 O +ATOM 2958 CB GLU L 195 16.779 11.612 9.578 1.00 0.00 C +ATOM 2959 CG GLU L 195 16.436 10.226 9.085 1.00 0.00 C +ATOM 2960 CD GLU L 195 17.361 9.777 7.961 1.00 0.00 C +ATOM 2961 OE1 GLU L 195 17.633 10.584 7.072 1.00 0.00 O +ATOM 2962 OE2 GLU L 195 17.800 8.626 7.975 1.00 0.00 O +ATOM 2963 H GLU L 195 17.087 13.828 10.394 1.00 0.00 H +ATOM 2964 HA GLU L 195 14.869 12.299 9.974 1.00 0.00 H +ATOM 2965 HB2 GLU L 195 17.026 12.143 8.805 1.00 0.00 H +ATOM 2966 HB3 GLU L 195 17.570 11.536 10.134 1.00 0.00 H +ATOM 2967 HG2 GLU L 195 16.494 9.598 9.822 1.00 0.00 H +ATOM 2968 HG3 GLU L 195 15.518 10.212 8.773 1.00 0.00 H +ATOM 2969 N ALA L 196 14.536 11.101 12.065 1.00 0.00 N +ATOM 2970 CA ALA L 196 14.271 10.684 13.432 1.00 0.00 C +ATOM 2971 C ALA L 196 14.003 9.201 13.583 1.00 0.00 C +ATOM 2972 O ALA L 196 13.012 8.672 13.078 1.00 0.00 O +ATOM 2973 CB ALA L 196 13.068 11.427 13.983 1.00 0.00 C +ATOM 2974 H ALA L 196 13.979 10.803 11.481 1.00 0.00 H +ATOM 2975 HA ALA L 196 15.081 10.892 13.923 1.00 0.00 H +ATOM 2976 HB1 ALA L 196 12.901 11.141 14.895 1.00 0.00 H +ATOM 2977 HB2 ALA L 196 13.243 12.381 13.971 1.00 0.00 H +ATOM 2978 HB3 ALA L 196 12.290 11.234 13.436 1.00 0.00 H +ATOM 2979 N THR L 197 14.917 8.547 14.307 1.00 0.00 N +ATOM 2980 CA THR L 197 14.861 7.113 14.561 1.00 0.00 C +ATOM 2981 C THR L 197 14.304 6.865 15.963 1.00 0.00 C +ATOM 2982 O THR L 197 14.956 7.126 16.975 1.00 0.00 O +ATOM 2983 CB THR L 197 16.270 6.502 14.446 1.00 0.00 C +ATOM 2984 OG1 THR L 197 16.983 7.182 13.414 1.00 0.00 O +ATOM 2985 CG2 THR L 197 16.186 5.023 14.120 1.00 0.00 C +ATOM 2986 H THR L 197 15.595 8.934 14.667 1.00 0.00 H +ATOM 2987 HA THR L 197 14.282 6.695 13.904 1.00 0.00 H +ATOM 2988 HB THR L 197 16.732 6.602 15.293 1.00 0.00 H +ATOM 2989 HG1 THR L 197 17.526 6.653 13.052 1.00 0.00 H +ATOM 2990 HG21 THR L 197 17.081 4.655 14.051 1.00 0.00 H +ATOM 2991 HG22 THR L 197 15.701 4.563 14.823 1.00 0.00 H +ATOM 2992 HG23 THR L 197 15.722 4.903 13.277 1.00 0.00 H +ATOM 2993 N HIS L 198 13.088 6.316 16.009 1.00 0.00 N +ATOM 2994 CA HIS L 198 12.358 6.070 17.246 1.00 0.00 C +ATOM 2995 C HIS L 198 11.702 4.696 17.164 1.00 0.00 C +ATOM 2996 O HIS L 198 11.493 4.171 16.073 1.00 0.00 O +ATOM 2997 CB HIS L 198 11.319 7.177 17.413 1.00 0.00 C +ATOM 2998 CG HIS L 198 10.638 7.226 18.771 1.00 0.00 C +ATOM 2999 ND1 HIS L 198 11.173 7.323 19.981 1.00 0.00 N +ATOM 3000 CD2 HIS L 198 9.280 7.174 18.933 1.00 0.00 C +ATOM 3001 CE1 HIS L 198 10.193 7.324 20.847 1.00 0.00 C +ATOM 3002 NE2 HIS L 198 9.057 7.234 20.211 1.00 0.00 N +ATOM 3003 H HIS L 198 12.659 6.072 15.305 1.00 0.00 H +ATOM 3004 HA HIS L 198 12.949 6.077 18.015 1.00 0.00 H +ATOM 3005 HB2 HIS L 198 11.749 8.031 17.252 1.00 0.00 H +ATOM 3006 HB3 HIS L 198 10.639 7.068 16.730 1.00 0.00 H +ATOM 3007 HD1 HIS L 198 12.012 7.376 20.163 1.00 0.00 H +ATOM 3008 HD2 HIS L 198 8.642 7.109 18.260 1.00 0.00 H +ATOM 3009 HE1 HIS L 198 10.290 7.380 21.770 1.00 0.00 H +ATOM 3010 HE2 HIS L 198 8.281 7.217 20.581 1.00 0.00 H +ATOM 3011 N LYS L 199 11.333 4.105 18.302 1.00 0.00 N +ATOM 3012 CA LYS L 199 10.801 2.746 18.362 1.00 0.00 C +ATOM 3013 C LYS L 199 9.432 2.557 17.711 1.00 0.00 C +ATOM 3014 O LYS L 199 9.110 1.474 17.219 1.00 0.00 O +ATOM 3015 CB LYS L 199 10.773 2.346 19.837 1.00 0.00 C +ATOM 3016 CG LYS L 199 10.697 0.853 20.145 1.00 0.00 C +ATOM 3017 CD LYS L 199 10.909 0.704 21.642 1.00 0.00 C +ATOM 3018 CE LYS L 199 9.609 0.365 22.310 1.00 0.00 C +ATOM 3019 NZ LYS L 199 9.665 0.591 23.745 1.00 0.00 N +ATOM 3020 H LYS L 199 11.386 4.489 19.070 1.00 0.00 H +ATOM 3021 HA LYS L 199 11.381 2.172 17.838 1.00 0.00 H +ATOM 3022 HB2 LYS L 199 11.569 2.702 20.262 1.00 0.00 H +ATOM 3023 HB3 LYS L 199 10.012 2.779 20.253 1.00 0.00 H +ATOM 3024 HG2 LYS L 199 9.837 0.490 19.881 1.00 0.00 H +ATOM 3025 HG3 LYS L 199 11.374 0.365 19.651 1.00 0.00 H +ATOM 3026 HD2 LYS L 199 11.563 0.009 21.817 1.00 0.00 H +ATOM 3027 HD3 LYS L 199 11.266 1.528 22.010 1.00 0.00 H +ATOM 3028 HE2 LYS L 199 8.898 0.901 21.925 1.00 0.00 H +ATOM 3029 HE3 LYS L 199 9.389 -0.564 22.137 1.00 0.00 H +ATOM 3030 HZ1 LYS L 199 8.839 0.608 24.076 1.00 0.00 H +ATOM 3031 HZ2 LYS L 199 10.125 -0.066 24.131 1.00 0.00 H +ATOM 3032 HZ3 LYS L 199 10.065 1.369 23.908 1.00 0.00 H +ATOM 3033 N THR L 200 8.642 3.638 17.669 1.00 0.00 N +ATOM 3034 CA THR L 200 7.294 3.642 17.101 1.00 0.00 C +ATOM 3035 C THR L 200 7.176 3.517 15.583 1.00 0.00 C +ATOM 3036 O THR L 200 6.073 3.299 15.077 1.00 0.00 O +ATOM 3037 CB THR L 200 6.559 4.923 17.525 1.00 0.00 C +ATOM 3038 OG1 THR L 200 7.320 6.011 17.012 1.00 0.00 O +ATOM 3039 CG2 THR L 200 6.369 5.018 19.028 1.00 0.00 C +ATOM 3040 H THR L 200 8.884 4.403 17.977 1.00 0.00 H +ATOM 3041 HA THR L 200 6.898 2.831 17.457 1.00 0.00 H +ATOM 3042 HB THR L 200 5.658 4.930 17.166 1.00 0.00 H +ATOM 3043 HG1 THR L 200 6.935 6.328 16.336 1.00 0.00 H +ATOM 3044 HG21 THR L 200 5.902 5.840 19.244 1.00 0.00 H +ATOM 3045 HG22 THR L 200 5.848 4.260 19.337 1.00 0.00 H +ATOM 3046 HG23 THR L 200 7.235 5.014 19.465 1.00 0.00 H +ATOM 3047 N SER L 201 8.273 3.706 14.838 1.00 0.00 N +ATOM 3048 CA SER L 201 8.260 3.538 13.395 1.00 0.00 C +ATOM 3049 C SER L 201 9.441 2.680 12.962 1.00 0.00 C +ATOM 3050 O SER L 201 10.514 2.710 13.574 1.00 0.00 O +ATOM 3051 CB SER L 201 8.341 4.898 12.710 1.00 0.00 C +ATOM 3052 OG SER L 201 7.986 4.804 11.332 1.00 0.00 O +ATOM 3053 H SER L 201 9.037 3.934 15.161 1.00 0.00 H +ATOM 3054 HA SER L 201 7.433 3.100 13.139 1.00 0.00 H +ATOM 3055 HB2 SER L 201 7.750 5.524 13.157 1.00 0.00 H +ATOM 3056 HB3 SER L 201 9.241 5.251 12.791 1.00 0.00 H +ATOM 3057 HG SER L 201 8.037 5.564 10.977 1.00 0.00 H +ATOM 3058 N THR L 202 9.242 1.873 11.913 1.00 0.00 N +ATOM 3059 CA THR L 202 10.325 1.059 11.363 1.00 0.00 C +ATOM 3060 C THR L 202 11.089 1.779 10.247 1.00 0.00 C +ATOM 3061 O THR L 202 12.029 1.245 9.656 1.00 0.00 O +ATOM 3062 CB THR L 202 9.770 -0.293 10.833 1.00 0.00 C +ATOM 3063 OG1 THR L 202 8.715 -0.020 9.928 1.00 0.00 O +ATOM 3064 CG2 THR L 202 9.281 -1.177 11.954 1.00 0.00 C +ATOM 3065 H THR L 202 8.488 1.785 11.509 1.00 0.00 H +ATOM 3066 HA THR L 202 10.950 0.895 12.086 1.00 0.00 H +ATOM 3067 HB THR L 202 10.485 -0.772 10.386 1.00 0.00 H +ATOM 3068 HG1 THR L 202 8.317 -0.735 9.737 1.00 0.00 H +ATOM 3069 HG21 THR L 202 8.943 -2.009 11.587 1.00 0.00 H +ATOM 3070 HG22 THR L 202 10.014 -1.366 12.561 1.00 0.00 H +ATOM 3071 HG23 THR L 202 8.571 -0.725 12.436 1.00 0.00 H +ATOM 3072 N SER L 203 10.675 3.010 9.940 1.00 0.00 N +ATOM 3073 CA SER L 203 11.342 3.850 8.961 1.00 0.00 C +ATOM 3074 C SER L 203 11.270 5.304 9.442 1.00 0.00 C +ATOM 3075 O SER L 203 10.196 5.748 9.869 1.00 0.00 O +ATOM 3076 CB SER L 203 10.659 3.686 7.596 1.00 0.00 C +ATOM 3077 OG SER L 203 9.239 3.741 7.658 1.00 0.00 O +ATOM 3078 H SER L 203 9.989 3.380 10.303 1.00 0.00 H +ATOM 3079 HA SER L 203 12.272 3.593 8.864 1.00 0.00 H +ATOM 3080 HB2 SER L 203 10.976 4.381 6.999 1.00 0.00 H +ATOM 3081 HB3 SER L 203 10.925 2.837 7.210 1.00 0.00 H +ATOM 3082 HG SER L 203 9.005 4.184 8.332 1.00 0.00 H +ATOM 3083 N PRO L 204 12.378 6.074 9.414 1.00 0.00 N +ATOM 3084 CA PRO L 204 12.497 7.399 10.021 1.00 0.00 C +ATOM 3085 C PRO L 204 11.426 8.433 9.686 1.00 0.00 C +ATOM 3086 O PRO L 204 10.890 8.456 8.575 1.00 0.00 O +ATOM 3087 CB PRO L 204 13.878 7.846 9.614 1.00 0.00 C +ATOM 3088 CG PRO L 204 14.657 6.561 9.509 1.00 0.00 C +ATOM 3089 CD PRO L 204 13.645 5.691 8.794 1.00 0.00 C +ATOM 3090 HA PRO L 204 12.356 7.327 10.978 1.00 0.00 H +ATOM 3091 HB2 PRO L 204 13.863 8.323 8.769 1.00 0.00 H +ATOM 3092 HB3 PRO L 204 14.266 8.445 10.271 1.00 0.00 H +ATOM 3093 HG2 PRO L 204 15.478 6.666 9.003 1.00 0.00 H +ATOM 3094 HG3 PRO L 204 14.903 6.205 10.377 1.00 0.00 H +ATOM 3095 HD2 PRO L 204 13.641 5.857 7.838 1.00 0.00 H +ATOM 3096 HD3 PRO L 204 13.833 4.747 8.917 1.00 0.00 H +ATOM 3097 N ILE L 205 11.068 9.260 10.677 1.00 0.00 N +ATOM 3098 CA ILE L 205 10.127 10.353 10.470 1.00 0.00 C +ATOM 3099 C ILE L 205 11.054 11.505 10.073 1.00 0.00 C +ATOM 3100 O ILE L 205 11.825 12.036 10.875 1.00 0.00 O +ATOM 3101 CB ILE L 205 9.356 10.627 11.788 1.00 0.00 C +ATOM 3102 CG1 ILE L 205 8.679 9.352 12.284 1.00 0.00 C +ATOM 3103 CG2 ILE L 205 8.287 11.683 11.540 1.00 0.00 C +ATOM 3104 CD1 ILE L 205 8.048 9.463 13.685 1.00 0.00 C +ATOM 3105 H ILE L 205 11.366 9.198 11.482 1.00 0.00 H +ATOM 3106 HA ILE L 205 9.441 10.190 9.804 1.00 0.00 H +ATOM 3107 HB ILE L 205 9.987 10.937 12.457 1.00 0.00 H +ATOM 3108 HG12 ILE L 205 7.989 9.099 11.651 1.00 0.00 H +ATOM 3109 HG13 ILE L 205 9.333 8.635 12.293 1.00 0.00 H +ATOM 3110 HG21 ILE L 205 7.804 11.855 12.364 1.00 0.00 H +ATOM 3111 HG22 ILE L 205 8.706 12.503 11.234 1.00 0.00 H +ATOM 3112 HG23 ILE L 205 7.669 11.365 10.864 1.00 0.00 H +ATOM 3113 HD11 ILE L 205 7.641 8.616 13.925 1.00 0.00 H +ATOM 3114 HD12 ILE L 205 8.735 9.686 14.333 1.00 0.00 H +ATOM 3115 HD13 ILE L 205 7.370 10.157 13.681 1.00 0.00 H +ATOM 3116 N VAL L 206 11.005 11.843 8.779 1.00 0.00 N +ATOM 3117 CA VAL L 206 11.932 12.789 8.167 1.00 0.00 C +ATOM 3118 C VAL L 206 11.331 14.153 7.821 1.00 0.00 C +ATOM 3119 O VAL L 206 10.209 14.228 7.317 1.00 0.00 O +ATOM 3120 CB VAL L 206 12.493 12.070 6.915 1.00 0.00 C +ATOM 3121 CG1 VAL L 206 13.419 12.971 6.131 1.00 0.00 C +ATOM 3122 CG2 VAL L 206 13.289 10.859 7.350 1.00 0.00 C +ATOM 3123 H VAL L 206 10.425 11.523 8.231 1.00 0.00 H +ATOM 3124 HA VAL L 206 12.624 13.019 8.806 1.00 0.00 H +ATOM 3125 HB VAL L 206 11.741 11.818 6.356 1.00 0.00 H +ATOM 3126 HG11 VAL L 206 13.754 12.495 5.355 1.00 0.00 H +ATOM 3127 HG12 VAL L 206 12.935 13.760 5.842 1.00 0.00 H +ATOM 3128 HG13 VAL L 206 14.164 13.237 6.693 1.00 0.00 H +ATOM 3129 HG21 VAL L 206 13.642 10.406 6.568 1.00 0.00 H +ATOM 3130 HG22 VAL L 206 14.022 11.141 7.919 1.00 0.00 H +ATOM 3131 HG23 VAL L 206 12.713 10.253 7.842 1.00 0.00 H +ATOM 3132 N LYS L 207 12.057 15.253 8.074 1.00 0.00 N +ATOM 3133 CA LYS L 207 11.599 16.588 7.698 1.00 0.00 C +ATOM 3134 C LYS L 207 12.728 17.354 7.041 1.00 0.00 C +ATOM 3135 O LYS L 207 13.832 17.432 7.568 1.00 0.00 O +ATOM 3136 CB LYS L 207 11.119 17.415 8.899 1.00 0.00 C +ATOM 3137 CG LYS L 207 9.776 16.977 9.463 1.00 0.00 C +ATOM 3138 CD LYS L 207 8.629 17.083 8.478 1.00 0.00 C +ATOM 3139 CE LYS L 207 7.432 16.407 9.115 1.00 0.00 C +ATOM 3140 NZ LYS L 207 6.265 16.486 8.260 1.00 0.00 N +ATOM 3141 H LYS L 207 12.822 15.240 8.466 1.00 0.00 H +ATOM 3142 HA LYS L 207 10.853 16.457 7.092 1.00 0.00 H +ATOM 3143 HB2 LYS L 207 11.786 17.363 9.602 1.00 0.00 H +ATOM 3144 HB3 LYS L 207 11.059 18.346 8.634 1.00 0.00 H +ATOM 3145 HG2 LYS L 207 9.847 16.058 9.765 1.00 0.00 H +ATOM 3146 HG3 LYS L 207 9.572 17.517 10.243 1.00 0.00 H +ATOM 3147 HD2 LYS L 207 8.433 18.012 8.279 1.00 0.00 H +ATOM 3148 HD3 LYS L 207 8.858 16.655 7.638 1.00 0.00 H +ATOM 3149 HE2 LYS L 207 7.641 15.477 9.295 1.00 0.00 H +ATOM 3150 HE3 LYS L 207 7.239 16.825 9.969 1.00 0.00 H +ATOM 3151 HZ1 LYS L 207 5.530 16.370 8.749 1.00 0.00 H +ATOM 3152 HZ2 LYS L 207 6.237 17.285 7.868 1.00 0.00 H +ATOM 3153 HZ3 LYS L 207 6.310 15.852 7.637 1.00 0.00 H +ATOM 3154 N SER L 208 12.402 17.969 5.898 1.00 0.00 N +ATOM 3155 CA SER L 208 13.373 18.650 5.051 1.00 0.00 C +ATOM 3156 C SER L 208 12.967 20.040 4.602 1.00 0.00 C +ATOM 3157 O SER L 208 11.827 20.472 4.780 1.00 0.00 O +ATOM 3158 CB SER L 208 13.636 17.863 3.768 1.00 0.00 C +ATOM 3159 OG SER L 208 14.066 16.528 3.963 1.00 0.00 O +ATOM 3160 H SER L 208 11.598 17.999 5.594 1.00 0.00 H +ATOM 3161 HA SER L 208 14.155 18.717 5.621 1.00 0.00 H +ATOM 3162 HB2 SER L 208 12.823 17.853 3.238 1.00 0.00 H +ATOM 3163 HB3 SER L 208 14.307 18.332 3.248 1.00 0.00 H +ATOM 3164 HG SER L 208 14.319 16.205 3.230 1.00 0.00 H +ATOM 3165 N PHE L 209 13.953 20.753 4.049 1.00 0.00 N +ATOM 3166 CA PHE L 209 13.691 21.960 3.276 1.00 0.00 C +ATOM 3167 C PHE L 209 14.775 22.092 2.211 1.00 0.00 C +ATOM 3168 O PHE L 209 15.901 21.615 2.384 1.00 0.00 O +ATOM 3169 CB PHE L 209 13.662 23.241 4.156 1.00 0.00 C +ATOM 3170 CG PHE L 209 14.941 23.774 4.796 1.00 0.00 C +ATOM 3171 CD1 PHE L 209 15.779 24.647 4.083 1.00 0.00 C +ATOM 3172 CD2 PHE L 209 15.256 23.407 6.108 1.00 0.00 C +ATOM 3173 CE1 PHE L 209 16.932 25.151 4.686 1.00 0.00 C +ATOM 3174 CE2 PHE L 209 16.411 23.916 6.703 1.00 0.00 C +ATOM 3175 CZ PHE L 209 17.249 24.786 5.996 1.00 0.00 C +ATOM 3176 H PHE L 209 14.786 20.548 4.114 1.00 0.00 H +ATOM 3177 HA PHE L 209 12.812 21.877 2.874 1.00 0.00 H +ATOM 3178 HB2 PHE L 209 13.297 23.955 3.610 1.00 0.00 H +ATOM 3179 HB3 PHE L 209 13.029 23.081 4.873 1.00 0.00 H +ATOM 3180 HD1 PHE L 209 15.566 24.889 3.211 1.00 0.00 H +ATOM 3181 HD2 PHE L 209 14.701 22.829 6.580 1.00 0.00 H +ATOM 3182 HE1 PHE L 209 17.489 25.729 4.216 1.00 0.00 H +ATOM 3183 HE2 PHE L 209 16.625 23.675 7.575 1.00 0.00 H +ATOM 3184 HZ PHE L 209 18.017 25.121 6.399 1.00 0.00 H +ATOM 3185 N ASN L 210 14.428 22.704 1.077 1.00 0.00 N +ATOM 3186 CA ASN L 210 15.392 22.894 0.012 1.00 0.00 C +ATOM 3187 C ASN L 210 15.594 24.397 -0.124 1.00 0.00 C +ATOM 3188 O ASN L 210 14.635 25.171 -0.202 1.00 0.00 O +ATOM 3189 CB ASN L 210 14.851 22.281 -1.288 1.00 0.00 C +ATOM 3190 CG ASN L 210 15.922 21.937 -2.322 1.00 0.00 C +ATOM 3191 OD1 ASN L 210 16.866 22.686 -2.569 1.00 0.00 O +ATOM 3192 ND2 ASN L 210 15.811 20.782 -2.974 1.00 0.00 N +ATOM 3193 H ASN L 210 13.642 23.012 0.912 1.00 0.00 H +ATOM 3194 HA ASN L 210 16.237 22.458 0.204 1.00 0.00 H +ATOM 3195 HB2 ASN L 210 14.357 21.475 -1.071 1.00 0.00 H +ATOM 3196 HB3 ASN L 210 14.221 22.901 -1.687 1.00 0.00 H +ATOM 3197 HD21 ASN L 210 16.397 20.563 -3.564 1.00 0.00 H +ATOM 3198 HD22 ASN L 210 15.153 20.255 -2.805 1.00 0.00 H +ATOM 3199 N ARG L 211 16.873 24.799 -0.153 1.00 0.00 N +ATOM 3200 CA ARG L 211 17.265 26.201 -0.205 1.00 0.00 C +ATOM 3201 C ARG L 211 16.930 26.854 -1.518 1.00 0.00 C +ATOM 3202 O ARG L 211 16.269 27.894 -1.557 1.00 0.00 O +ATOM 3203 CB ARG L 211 18.745 26.396 -0.028 1.00 0.00 C +ATOM 3204 CG ARG L 211 19.216 26.404 1.385 1.00 0.00 C +ATOM 3205 CD ARG L 211 20.625 26.934 1.334 1.00 0.00 C +ATOM 3206 NE ARG L 211 20.716 28.350 1.010 1.00 0.00 N +ATOM 3207 CZ ARG L 211 21.447 28.773 -0.021 1.00 0.00 C +ATOM 3208 NH1 ARG L 211 22.105 27.900 -0.799 1.00 0.00 N +ATOM 3209 NH2 ARG L 211 21.571 30.089 -0.222 1.00 0.00 N +ATOM 3210 H ARG L 211 17.538 24.254 -0.143 1.00 0.00 H +ATOM 3211 HA ARG L 211 16.767 26.604 0.523 1.00 0.00 H +ATOM 3212 HB2 ARG L 211 19.210 25.691 -0.505 1.00 0.00 H +ATOM 3213 HB3 ARG L 211 18.999 27.235 -0.444 1.00 0.00 H +ATOM 3214 HG2 ARG L 211 18.651 26.965 1.939 1.00 0.00 H +ATOM 3215 HG3 ARG L 211 19.191 25.513 1.767 1.00 0.00 H +ATOM 3216 HD2 ARG L 211 21.049 26.781 2.193 1.00 0.00 H +ATOM 3217 HD3 ARG L 211 21.127 26.429 0.675 1.00 0.00 H +ATOM 3218 HE ARG L 211 20.292 28.923 1.491 1.00 0.00 H +ATOM 3219 HH11 ARG L 211 22.058 27.057 -0.635 1.00 0.00 H +ATOM 3220 HH12 ARG L 211 22.574 28.183 -1.462 1.00 0.00 H +ATOM 3221 HH21 ARG L 211 21.183 30.643 0.309 1.00 0.00 H +ATOM 3222 HH22 ARG L 211 22.039 30.381 -0.882 1.00 0.00 H +ATOM 3223 N ASN L 212 17.437 26.229 -2.587 1.00 0.00 N +ATOM 3224 CA ASN L 212 17.147 26.680 -3.930 1.00 0.00 C +ATOM 3225 C ASN L 212 15.815 26.093 -4.407 1.00 0.00 C +ATOM 3226 O ASN L 212 15.710 25.245 -5.293 1.00 0.00 O +ATOM 3227 CB ASN L 212 18.292 26.254 -4.843 1.00 0.00 C +ATOM 3228 H ASN L 212 17.951 25.541 -2.544 1.00 0.00 H +ATOM 3229 HA ASN L 212 17.066 27.646 -3.949 1.00 0.00 H +ATOM 3230 N GLU L 213 14.798 26.558 -3.671 1.00 0.00 N +ATOM 3231 CA GLU L 213 13.381 26.324 -3.884 1.00 0.00 C +ATOM 3232 C GLU L 213 12.704 27.495 -3.138 1.00 0.00 C +ATOM 3233 O GLU L 213 12.098 27.320 -2.079 1.00 0.00 O +ATOM 3234 CB GLU L 213 12.981 24.965 -3.283 1.00 0.00 C +ATOM 3235 OXT GLU L 213 12.832 28.627 -3.614 1.00 0.00 O +ATOM 3236 H GLU L 213 14.939 27.056 -2.984 1.00 0.00 H +ATOM 3237 HA GLU L 213 13.126 26.291 -4.819 1.00 0.00 H +ATOM 3238 N VAL H 2 4.425 35.643 52.880 1.00 0.00 N +ATOM 3239 CA VAL H 2 5.725 35.048 53.121 1.00 0.00 C +ATOM 3240 C VAL H 2 6.489 35.043 51.805 1.00 0.00 C +ATOM 3241 O VAL H 2 6.098 34.474 50.784 1.00 0.00 O +ATOM 3242 CB VAL H 2 5.566 33.617 53.662 1.00 0.00 C +ATOM 3243 CG1 VAL H 2 6.944 33.085 54.045 1.00 0.00 C +ATOM 3244 CG2 VAL H 2 4.685 33.589 54.900 1.00 0.00 C +ATOM 3245 HA VAL H 2 6.212 35.560 53.786 1.00 0.00 H +ATOM 3246 HB VAL H 2 5.154 33.073 52.973 1.00 0.00 H +ATOM 3247 HG11 VAL H 2 6.858 32.182 54.388 1.00 0.00 H +ATOM 3248 HG12 VAL H 2 7.518 33.080 53.263 1.00 0.00 H +ATOM 3249 HG13 VAL H 2 7.333 33.654 54.727 1.00 0.00 H +ATOM 3250 HG21 VAL H 2 4.603 32.676 55.218 1.00 0.00 H +ATOM 3251 HG22 VAL H 2 5.083 34.138 55.593 1.00 0.00 H +ATOM 3252 HG23 VAL H 2 3.806 33.935 54.680 1.00 0.00 H +ATOM 3253 N GLN H 3 7.660 35.655 51.912 1.00 0.00 N +ATOM 3254 CA GLN H 3 8.479 35.955 50.765 1.00 0.00 C +ATOM 3255 C GLN H 3 9.919 35.694 51.132 1.00 0.00 C +ATOM 3256 O GLN H 3 10.372 35.988 52.239 1.00 0.00 O +ATOM 3257 CB GLN H 3 8.307 37.421 50.389 1.00 0.00 C +ATOM 3258 CG GLN H 3 8.762 37.779 48.988 1.00 0.00 C +ATOM 3259 CD GLN H 3 7.699 37.524 47.932 1.00 0.00 C +ATOM 3260 OE1 GLN H 3 6.985 36.519 47.926 1.00 0.00 O +ATOM 3261 NE2 GLN H 3 7.577 38.470 47.007 1.00 0.00 N +ATOM 3262 H GLN H 3 7.999 35.907 52.661 1.00 0.00 H +ATOM 3263 HA GLN H 3 8.219 35.402 50.011 1.00 0.00 H +ATOM 3264 HB2 GLN H 3 7.371 37.657 50.481 1.00 0.00 H +ATOM 3265 HB3 GLN H 3 8.800 37.964 51.024 1.00 0.00 H +ATOM 3266 HG2 GLN H 3 9.015 38.715 48.965 1.00 0.00 H +ATOM 3267 HG3 GLN H 3 9.556 37.266 48.771 1.00 0.00 H +ATOM 3268 HE21 GLN H 3 8.086 39.163 47.031 1.00 0.00 H +ATOM 3269 HE22 GLN H 3 6.989 38.389 46.385 1.00 0.00 H +ATOM 3270 N LEU H 4 10.625 35.125 50.160 1.00 0.00 N +ATOM 3271 CA LEU H 4 12.038 34.860 50.311 1.00 0.00 C +ATOM 3272 C LEU H 4 12.696 35.179 48.978 1.00 0.00 C +ATOM 3273 O LEU H 4 12.955 34.346 48.105 1.00 0.00 O +ATOM 3274 CB LEU H 4 12.183 33.406 50.727 1.00 0.00 C +ATOM 3275 CG LEU H 4 13.116 33.101 51.893 1.00 0.00 C +ATOM 3276 CD1 LEU H 4 12.863 34.010 53.068 1.00 0.00 C +ATOM 3277 CD2 LEU H 4 12.867 31.678 52.339 1.00 0.00 C +ATOM 3278 H LEU H 4 10.296 34.886 49.402 1.00 0.00 H +ATOM 3279 HA LEU H 4 12.469 35.402 50.990 1.00 0.00 H +ATOM 3280 HB2 LEU H 4 11.302 33.069 50.952 1.00 0.00 H +ATOM 3281 HB3 LEU H 4 12.491 32.903 49.957 1.00 0.00 H +ATOM 3282 HG LEU H 4 14.029 33.234 51.594 1.00 0.00 H +ATOM 3283 HD11 LEU H 4 13.474 33.786 53.788 1.00 0.00 H +ATOM 3284 HD12 LEU H 4 13.003 34.932 52.800 1.00 0.00 H +ATOM 3285 HD13 LEU H 4 11.949 33.898 53.373 1.00 0.00 H +ATOM 3286 HD21 LEU H 4 13.453 31.464 53.082 1.00 0.00 H +ATOM 3287 HD22 LEU H 4 11.943 31.583 52.619 1.00 0.00 H +ATOM 3288 HD23 LEU H 4 13.045 31.072 51.603 1.00 0.00 H +ATOM 3289 N GLN H 5 12.867 36.494 48.843 1.00 0.00 N +ATOM 3290 CA GLN H 5 13.482 37.051 47.672 1.00 0.00 C +ATOM 3291 C GLN H 5 14.996 36.982 47.753 1.00 0.00 C +ATOM 3292 O GLN H 5 15.683 37.683 48.498 1.00 0.00 O +ATOM 3293 CB GLN H 5 12.995 38.492 47.508 1.00 0.00 C +ATOM 3294 CG GLN H 5 12.863 38.894 46.043 1.00 0.00 C +ATOM 3295 CD GLN H 5 12.038 37.909 45.202 1.00 0.00 C +ATOM 3296 OE1 GLN H 5 10.981 37.410 45.607 1.00 0.00 O +ATOM 3297 NE2 GLN H 5 12.520 37.585 44.002 1.00 0.00 N +ATOM 3298 H GLN H 5 12.627 37.074 49.431 1.00 0.00 H +ATOM 3299 HA GLN H 5 13.226 36.532 46.894 1.00 0.00 H +ATOM 3300 HB2 GLN H 5 12.136 38.593 47.948 1.00 0.00 H +ATOM 3301 HB3 GLN H 5 13.614 39.093 47.952 1.00 0.00 H +ATOM 3302 HG2 GLN H 5 12.453 39.772 45.993 1.00 0.00 H +ATOM 3303 HG3 GLN H 5 13.749 38.973 45.657 1.00 0.00 H +ATOM 3304 HE21 GLN H 5 13.255 37.935 43.725 1.00 0.00 H +ATOM 3305 HE22 GLN H 5 12.096 37.026 43.505 1.00 0.00 H +ATOM 3306 N GLU H 6 15.470 36.002 46.988 1.00 0.00 N +ATOM 3307 CA GLU H 6 16.885 35.781 46.815 1.00 0.00 C +ATOM 3308 C GLU H 6 17.475 36.703 45.786 1.00 0.00 C +ATOM 3309 O GLU H 6 16.852 37.010 44.770 1.00 0.00 O +ATOM 3310 CB GLU H 6 17.165 34.391 46.361 1.00 0.00 C +ATOM 3311 CG GLU H 6 17.297 33.487 47.529 1.00 0.00 C +ATOM 3312 CD GLU H 6 17.813 32.149 47.078 1.00 0.00 C +ATOM 3313 OE1 GLU H 6 19.007 32.056 46.812 1.00 0.00 O +ATOM 3314 OE2 GLU H 6 17.019 31.215 46.994 1.00 0.00 O +ATOM 3315 H GLU H 6 14.972 35.449 46.557 1.00 0.00 H +ATOM 3316 HA GLU H 6 17.284 35.947 47.683 1.00 0.00 H +ATOM 3317 HB2 GLU H 6 16.449 34.082 45.784 1.00 0.00 H +ATOM 3318 HB3 GLU H 6 17.981 34.373 45.836 1.00 0.00 H +ATOM 3319 HG2 GLU H 6 17.902 33.873 48.182 1.00 0.00 H +ATOM 3320 HG3 GLU H 6 16.438 33.381 47.966 1.00 0.00 H +ATOM 3321 N SER H 7 18.727 37.079 46.058 1.00 0.00 N +ATOM 3322 CA SER H 7 19.476 37.971 45.184 1.00 0.00 C +ATOM 3323 C SER H 7 19.693 37.426 43.768 1.00 0.00 C +ATOM 3324 O SER H 7 19.528 36.241 43.480 1.00 0.00 O +ATOM 3325 CB SER H 7 20.840 38.283 45.818 1.00 0.00 C +ATOM 3326 OG SER H 7 21.698 37.152 45.822 1.00 0.00 O +ATOM 3327 H SER H 7 19.161 36.822 46.754 1.00 0.00 H +ATOM 3328 HA SER H 7 18.937 38.772 45.091 1.00 0.00 H +ATOM 3329 HB2 SER H 7 21.264 39.007 45.331 1.00 0.00 H +ATOM 3330 HB3 SER H 7 20.709 38.592 46.728 1.00 0.00 H +ATOM 3331 HG SER H 7 22.498 37.407 45.799 1.00 0.00 H +ATOM 3332 N ASP H 8 20.076 38.366 42.906 1.00 0.00 N +ATOM 3333 CA ASP H 8 20.358 38.152 41.495 1.00 0.00 C +ATOM 3334 C ASP H 8 21.488 37.195 41.121 1.00 0.00 C +ATOM 3335 O ASP H 8 22.434 36.984 41.888 1.00 0.00 O +ATOM 3336 CB ASP H 8 20.648 39.510 40.862 1.00 0.00 C +ATOM 3337 CG ASP H 8 19.633 39.978 39.833 1.00 0.00 C +ATOM 3338 OD1 ASP H 8 19.334 39.221 38.906 1.00 0.00 O +ATOM 3339 OD2 ASP H 8 19.162 41.111 39.954 1.00 0.00 O +ATOM 3340 H ASP H 8 20.183 39.186 43.144 1.00 0.00 H +ATOM 3341 HA ASP H 8 19.563 37.709 41.160 1.00 0.00 H +ATOM 3342 HB2 ASP H 8 20.701 40.174 41.567 1.00 0.00 H +ATOM 3343 HB3 ASP H 8 21.521 39.474 40.440 1.00 0.00 H +ATOM 3344 N ALA H 9 21.372 36.650 39.896 1.00 0.00 N +ATOM 3345 CA ALA H 9 22.371 35.760 39.310 1.00 0.00 C +ATOM 3346 C ALA H 9 23.740 36.426 39.187 1.00 0.00 C +ATOM 3347 O ALA H 9 23.857 37.606 38.850 1.00 0.00 O +ATOM 3348 CB ALA H 9 21.926 35.323 37.925 1.00 0.00 C +ATOM 3349 H ALA H 9 20.698 36.794 39.382 1.00 0.00 H +ATOM 3350 HA ALA H 9 22.452 34.998 39.905 1.00 0.00 H +ATOM 3351 HB1 ALA H 9 22.593 34.733 37.542 1.00 0.00 H +ATOM 3352 HB2 ALA H 9 21.079 34.854 37.990 1.00 0.00 H +ATOM 3353 HB3 ALA H 9 21.821 36.103 37.358 1.00 0.00 H +ATOM 3354 N GLU H 10 24.788 35.633 39.425 1.00 0.00 N +ATOM 3355 CA GLU H 10 26.136 36.156 39.589 1.00 0.00 C +ATOM 3356 C GLU H 10 27.250 35.488 38.785 1.00 0.00 C +ATOM 3357 O GLU H 10 27.268 34.268 38.640 1.00 0.00 O +ATOM 3358 CB GLU H 10 26.438 36.055 41.068 1.00 0.00 C +ATOM 3359 CG GLU H 10 27.626 36.830 41.578 1.00 0.00 C +ATOM 3360 CD GLU H 10 27.392 38.311 41.813 1.00 0.00 C +ATOM 3361 OE1 GLU H 10 26.246 38.732 41.969 1.00 0.00 O +ATOM 3362 OE2 GLU H 10 28.381 39.042 41.857 1.00 0.00 O +ATOM 3363 H GLU H 10 24.732 34.778 39.495 1.00 0.00 H +ATOM 3364 HA GLU H 10 26.133 37.059 39.235 1.00 0.00 H +ATOM 3365 HB2 GLU H 10 25.654 36.349 41.557 1.00 0.00 H +ATOM 3366 HB3 GLU H 10 26.573 35.119 41.285 1.00 0.00 H +ATOM 3367 HG2 GLU H 10 27.920 36.429 42.411 1.00 0.00 H +ATOM 3368 HG3 GLU H 10 28.353 36.731 40.944 1.00 0.00 H +ATOM 3369 N LEU H 11 28.197 36.280 38.263 1.00 0.00 N +ATOM 3370 CA LEU H 11 29.398 35.744 37.626 1.00 0.00 C +ATOM 3371 C LEU H 11 30.606 36.334 38.343 1.00 0.00 C +ATOM 3372 O LEU H 11 30.709 37.549 38.544 1.00 0.00 O +ATOM 3373 CB LEU H 11 29.449 36.113 36.143 1.00 0.00 C +ATOM 3374 CG LEU H 11 30.679 35.702 35.300 1.00 0.00 C +ATOM 3375 CD1 LEU H 11 30.881 34.206 35.293 1.00 0.00 C +ATOM 3376 CD2 LEU H 11 30.463 36.135 33.870 1.00 0.00 C +ATOM 3377 H LEU H 11 28.157 37.139 38.271 1.00 0.00 H +ATOM 3378 HA LEU H 11 29.394 34.776 37.688 1.00 0.00 H +ATOM 3379 HB2 LEU H 11 28.665 35.729 35.720 1.00 0.00 H +ATOM 3380 HB3 LEU H 11 29.362 37.077 36.080 1.00 0.00 H +ATOM 3381 HG LEU H 11 31.457 36.126 35.694 1.00 0.00 H +ATOM 3382 HD11 LEU H 11 31.659 33.987 34.756 1.00 0.00 H +ATOM 3383 HD12 LEU H 11 31.017 33.893 36.201 1.00 0.00 H +ATOM 3384 HD13 LEU H 11 30.097 33.775 34.917 1.00 0.00 H +ATOM 3385 HD21 LEU H 11 31.231 35.880 33.335 1.00 0.00 H +ATOM 3386 HD22 LEU H 11 29.668 35.705 33.518 1.00 0.00 H +ATOM 3387 HD23 LEU H 11 30.351 37.098 33.837 1.00 0.00 H +ATOM 3388 N VAL H 12 31.536 35.469 38.755 1.00 0.00 N +ATOM 3389 CA VAL H 12 32.710 35.885 39.514 1.00 0.00 C +ATOM 3390 C VAL H 12 33.911 35.045 39.088 1.00 0.00 C +ATOM 3391 O VAL H 12 33.778 33.852 38.820 1.00 0.00 O +ATOM 3392 CB VAL H 12 32.416 35.708 41.050 1.00 0.00 C +ATOM 3393 CG1 VAL H 12 33.653 35.938 41.897 1.00 0.00 C +ATOM 3394 CG2 VAL H 12 31.456 36.777 41.532 1.00 0.00 C +ATOM 3395 H VAL H 12 31.501 34.624 38.600 1.00 0.00 H +ATOM 3396 HA VAL H 12 32.912 36.818 39.340 1.00 0.00 H +ATOM 3397 HB VAL H 12 32.073 34.806 41.143 1.00 0.00 H +ATOM 3398 HG11 VAL H 12 33.431 35.820 42.834 1.00 0.00 H +ATOM 3399 HG12 VAL H 12 34.340 35.301 41.646 1.00 0.00 H +ATOM 3400 HG13 VAL H 12 33.980 36.840 41.754 1.00 0.00 H +ATOM 3401 HG21 VAL H 12 31.285 36.655 42.479 1.00 0.00 H +ATOM 3402 HG22 VAL H 12 31.846 37.653 41.385 1.00 0.00 H +ATOM 3403 HG23 VAL H 12 30.622 36.708 41.041 1.00 0.00 H +ATOM 3404 N LYS H 13 35.096 35.666 39.028 1.00 0.00 N +ATOM 3405 CA LYS H 13 36.374 35.000 38.722 1.00 0.00 C +ATOM 3406 C LYS H 13 36.742 33.906 39.743 1.00 0.00 C +ATOM 3407 O LYS H 13 36.295 34.007 40.888 1.00 0.00 O +ATOM 3408 CB LYS H 13 37.501 36.031 38.712 1.00 0.00 C +ATOM 3409 CG LYS H 13 37.329 37.249 37.823 1.00 0.00 C +ATOM 3410 CD LYS H 13 37.631 36.907 36.377 1.00 0.00 C +ATOM 3411 CE LYS H 13 37.410 38.144 35.519 1.00 0.00 C +ATOM 3412 NZ LYS H 13 37.790 37.889 34.141 1.00 0.00 N +ATOM 3413 H LYS H 13 35.182 36.510 39.168 1.00 0.00 H +ATOM 3414 HA LYS H 13 36.264 34.581 37.854 1.00 0.00 H +ATOM 3415 HB2 LYS H 13 37.631 36.341 39.622 1.00 0.00 H +ATOM 3416 HB3 LYS H 13 38.317 35.579 38.446 1.00 0.00 H +ATOM 3417 HG2 LYS H 13 36.422 37.584 37.898 1.00 0.00 H +ATOM 3418 HG3 LYS H 13 37.919 37.959 38.122 1.00 0.00 H +ATOM 3419 HD2 LYS H 13 38.546 36.598 36.290 1.00 0.00 H +ATOM 3420 HD3 LYS H 13 37.058 36.184 36.077 1.00 0.00 H +ATOM 3421 HE2 LYS H 13 36.477 38.408 35.558 1.00 0.00 H +ATOM 3422 HE3 LYS H 13 37.929 38.884 35.871 1.00 0.00 H +ATOM 3423 HZ1 LYS H 13 37.366 38.460 33.605 1.00 0.00 H +ATOM 3424 HZ2 LYS H 13 38.669 37.995 34.051 1.00 0.00 H +ATOM 3425 HZ3 LYS H 13 37.568 37.056 33.921 1.00 0.00 H +ATOM 3426 N PRO H 14 37.532 32.868 39.448 1.00 0.00 N +ATOM 3427 CA PRO H 14 38.204 32.003 40.426 1.00 0.00 C +ATOM 3428 C PRO H 14 39.048 32.700 41.500 1.00 0.00 C +ATOM 3429 O PRO H 14 39.791 33.637 41.187 1.00 0.00 O +ATOM 3430 CB PRO H 14 39.020 31.061 39.589 1.00 0.00 C +ATOM 3431 CG PRO H 14 38.169 30.935 38.358 1.00 0.00 C +ATOM 3432 CD PRO H 14 37.776 32.377 38.100 1.00 0.00 C +ATOM 3433 HA PRO H 14 37.535 31.566 40.976 1.00 0.00 H +ATOM 3434 HB2 PRO H 14 39.899 31.419 39.389 1.00 0.00 H +ATOM 3435 HB3 PRO H 14 39.155 30.207 40.028 1.00 0.00 H +ATOM 3436 HG2 PRO H 14 38.661 30.554 37.614 1.00 0.00 H +ATOM 3437 HG3 PRO H 14 37.396 30.369 38.507 1.00 0.00 H +ATOM 3438 HD2 PRO H 14 38.482 32.872 37.655 1.00 0.00 H +ATOM 3439 HD3 PRO H 14 36.987 32.444 37.540 1.00 0.00 H +ATOM 3440 N GLY H 15 38.960 32.284 42.770 1.00 0.00 N +ATOM 3441 CA GLY H 15 39.735 32.890 43.836 1.00 0.00 C +ATOM 3442 C GLY H 15 38.987 34.014 44.528 1.00 0.00 C +ATOM 3443 O GLY H 15 39.288 34.310 45.683 1.00 0.00 O +ATOM 3444 H GLY H 15 38.448 31.643 43.028 1.00 0.00 H +ATOM 3445 HA2 GLY H 15 39.969 32.211 44.488 1.00 0.00 H +ATOM 3446 HA3 GLY H 15 40.566 33.234 43.473 1.00 0.00 H +ATOM 3447 N ALA H 16 38.018 34.666 43.871 1.00 0.00 N +ATOM 3448 CA ALA H 16 37.278 35.740 44.515 1.00 0.00 C +ATOM 3449 C ALA H 16 36.124 35.260 45.395 1.00 0.00 C +ATOM 3450 O ALA H 16 35.937 34.061 45.609 1.00 0.00 O +ATOM 3451 CB ALA H 16 36.744 36.672 43.446 1.00 0.00 C +ATOM 3452 H ALA H 16 37.782 34.499 43.061 1.00 0.00 H +ATOM 3453 HA ALA H 16 37.898 36.193 45.108 1.00 0.00 H +ATOM 3454 HB1 ALA H 16 36.248 37.393 43.864 1.00 0.00 H +ATOM 3455 HB2 ALA H 16 37.484 37.040 42.939 1.00 0.00 H +ATOM 3456 HB3 ALA H 16 36.158 36.180 42.850 1.00 0.00 H +ATOM 3457 N SER H 17 35.363 36.208 45.948 1.00 0.00 N +ATOM 3458 CA SER H 17 34.247 35.927 46.842 1.00 0.00 C +ATOM 3459 C SER H 17 32.943 36.540 46.362 1.00 0.00 C +ATOM 3460 O SER H 17 32.949 37.469 45.553 1.00 0.00 O +ATOM 3461 CB SER H 17 34.539 36.472 48.232 1.00 0.00 C +ATOM 3462 OG SER H 17 35.675 35.833 48.789 1.00 0.00 O +ATOM 3463 H SER H 17 35.487 37.047 45.808 1.00 0.00 H +ATOM 3464 HA SER H 17 34.147 34.962 46.858 1.00 0.00 H +ATOM 3465 HB2 SER H 17 34.691 37.429 48.185 1.00 0.00 H +ATOM 3466 HB3 SER H 17 33.770 36.335 48.807 1.00 0.00 H +ATOM 3467 HG SER H 17 35.784 36.094 49.580 1.00 0.00 H +ATOM 3468 N VAL H 18 31.815 36.038 46.882 1.00 0.00 N +ATOM 3469 CA VAL H 18 30.486 36.545 46.545 1.00 0.00 C +ATOM 3470 C VAL H 18 29.558 36.607 47.764 1.00 0.00 C +ATOM 3471 O VAL H 18 29.788 35.886 48.729 1.00 0.00 O +ATOM 3472 CB VAL H 18 29.884 35.634 45.437 1.00 0.00 C +ATOM 3473 CG1 VAL H 18 29.633 34.236 45.964 1.00 0.00 C +ATOM 3474 CG2 VAL H 18 28.583 36.232 44.940 1.00 0.00 C +ATOM 3475 H VAL H 18 31.805 35.388 47.445 1.00 0.00 H +ATOM 3476 HA VAL H 18 30.571 37.457 46.225 1.00 0.00 H +ATOM 3477 HB VAL H 18 30.520 35.577 44.706 1.00 0.00 H +ATOM 3478 HG11 VAL H 18 29.258 33.686 45.258 1.00 0.00 H +ATOM 3479 HG12 VAL H 18 30.470 33.849 46.266 1.00 0.00 H +ATOM 3480 HG13 VAL H 18 29.010 34.277 46.706 1.00 0.00 H +ATOM 3481 HG21 VAL H 18 28.208 35.663 44.249 1.00 0.00 H +ATOM 3482 HG22 VAL H 18 27.956 36.301 45.677 1.00 0.00 H +ATOM 3483 HG23 VAL H 18 28.751 37.115 44.575 1.00 0.00 H +ATOM 3484 N LYS H 19 28.535 37.479 47.788 1.00 0.00 N +ATOM 3485 CA LYS H 19 27.523 37.468 48.842 1.00 0.00 C +ATOM 3486 C LYS H 19 26.125 37.454 48.232 1.00 0.00 C +ATOM 3487 O LYS H 19 25.701 38.341 47.480 1.00 0.00 O +ATOM 3488 CB LYS H 19 27.607 38.689 49.747 1.00 0.00 C +ATOM 3489 CG LYS H 19 28.879 38.773 50.547 1.00 0.00 C +ATOM 3490 CD LYS H 19 29.114 40.233 50.822 1.00 0.00 C +ATOM 3491 CE LYS H 19 30.585 40.420 51.122 1.00 0.00 C +ATOM 3492 NZ LYS H 19 30.995 41.693 50.568 1.00 0.00 N +ATOM 3493 H LYS H 19 28.415 38.088 47.193 1.00 0.00 H +ATOM 3494 HA LYS H 19 27.691 36.670 49.367 1.00 0.00 H +ATOM 3495 HB2 LYS H 19 27.524 39.489 49.204 1.00 0.00 H +ATOM 3496 HB3 LYS H 19 26.853 38.681 50.357 1.00 0.00 H +ATOM 3497 HG2 LYS H 19 28.800 38.274 51.375 1.00 0.00 H +ATOM 3498 HG3 LYS H 19 29.622 38.390 50.055 1.00 0.00 H +ATOM 3499 HD2 LYS H 19 28.853 40.769 50.057 1.00 0.00 H +ATOM 3500 HD3 LYS H 19 28.574 40.528 51.572 1.00 0.00 H +ATOM 3501 HE2 LYS H 19 30.741 40.400 52.079 1.00 0.00 H +ATOM 3502 HE3 LYS H 19 31.105 39.698 50.735 1.00 0.00 H +ATOM 3503 HZ1 LYS H 19 31.649 41.564 49.978 1.00 0.00 H +ATOM 3504 HZ2 LYS H 19 30.302 42.078 50.163 1.00 0.00 H +ATOM 3505 HZ3 LYS H 19 31.287 42.222 51.222 1.00 0.00 H +ATOM 3506 N ILE H 20 25.456 36.352 48.572 1.00 0.00 N +ATOM 3507 CA ILE H 20 24.079 36.052 48.192 1.00 0.00 C +ATOM 3508 C ILE H 20 23.148 36.533 49.304 1.00 0.00 C +ATOM 3509 O ILE H 20 23.451 36.321 50.475 1.00 0.00 O +ATOM 3510 CB ILE H 20 23.902 34.503 47.983 1.00 0.00 C +ATOM 3511 CG1 ILE H 20 25.024 33.918 47.130 1.00 0.00 C +ATOM 3512 CG2 ILE H 20 22.555 34.236 47.327 1.00 0.00 C +ATOM 3513 CD1 ILE H 20 25.252 34.587 45.761 1.00 0.00 C +ATOM 3514 H ILE H 20 25.810 35.732 49.052 1.00 0.00 H +ATOM 3515 HA ILE H 20 23.864 36.503 47.361 1.00 0.00 H +ATOM 3516 HB ILE H 20 23.940 34.072 48.851 1.00 0.00 H +ATOM 3517 HG12 ILE H 20 25.850 33.968 47.636 1.00 0.00 H +ATOM 3518 HG13 ILE H 20 24.838 32.977 46.983 1.00 0.00 H +ATOM 3519 HG21 ILE H 20 22.442 33.282 47.196 1.00 0.00 H +ATOM 3520 HG22 ILE H 20 21.845 34.570 47.897 1.00 0.00 H +ATOM 3521 HG23 ILE H 20 22.518 34.686 46.468 1.00 0.00 H +ATOM 3522 HD11 ILE H 20 25.982 34.143 45.301 1.00 0.00 H +ATOM 3523 HD12 ILE H 20 24.445 34.517 45.228 1.00 0.00 H +ATOM 3524 HD13 ILE H 20 25.473 35.523 45.891 1.00 0.00 H +ATOM 3525 N SER H 21 22.017 37.178 49.014 1.00 0.00 N +ATOM 3526 CA SER H 21 21.075 37.560 50.055 1.00 0.00 C +ATOM 3527 C SER H 21 19.773 36.789 49.936 1.00 0.00 C +ATOM 3528 O SER H 21 19.452 36.227 48.891 1.00 0.00 O +ATOM 3529 CB SER H 21 20.776 39.059 49.997 1.00 0.00 C +ATOM 3530 OG SER H 21 20.260 39.509 48.760 1.00 0.00 O +ATOM 3531 H SER H 21 21.780 37.402 48.218 1.00 0.00 H +ATOM 3532 HA SER H 21 21.490 37.346 50.905 1.00 0.00 H +ATOM 3533 HB2 SER H 21 20.141 39.278 50.697 1.00 0.00 H +ATOM 3534 HB3 SER H 21 21.592 39.547 50.191 1.00 0.00 H +ATOM 3535 HG SER H 21 20.118 40.336 48.799 1.00 0.00 H +ATOM 3536 N CYS H 22 19.030 36.750 51.039 1.00 0.00 N +ATOM 3537 CA CYS H 22 17.760 36.049 51.119 1.00 0.00 C +ATOM 3538 C CYS H 22 16.842 36.901 51.977 1.00 0.00 C +ATOM 3539 O CYS H 22 16.740 36.749 53.195 1.00 0.00 O +ATOM 3540 CB CYS H 22 17.949 34.684 51.763 1.00 0.00 C +ATOM 3541 SG CYS H 22 16.431 33.733 51.980 1.00 0.00 S +ATOM 3542 H CYS H 22 19.257 37.138 51.772 1.00 0.00 H +ATOM 3543 HA CYS H 22 17.387 35.910 50.234 1.00 0.00 H +ATOM 3544 HB2 CYS H 22 18.565 34.167 51.221 1.00 0.00 H +ATOM 3545 HB3 CYS H 22 18.367 34.804 52.630 1.00 0.00 H +ATOM 3546 N LYS H 23 16.231 37.860 51.282 1.00 0.00 N +ATOM 3547 CA LYS H 23 15.308 38.798 51.871 1.00 0.00 C +ATOM 3548 C LYS H 23 13.948 38.189 52.168 1.00 0.00 C +ATOM 3549 O LYS H 23 13.155 37.827 51.305 1.00 0.00 O +ATOM 3550 CB LYS H 23 15.217 39.982 50.913 1.00 0.00 C +ATOM 3551 CG LYS H 23 14.218 41.117 51.153 1.00 0.00 C +ATOM 3552 CD LYS H 23 14.215 41.628 52.586 1.00 0.00 C +ATOM 3553 CE LYS H 23 13.615 43.018 52.710 1.00 0.00 C +ATOM 3554 NZ LYS H 23 14.663 44.007 52.529 1.00 0.00 N +ATOM 3555 H LYS H 23 16.351 37.978 50.439 1.00 0.00 H +ATOM 3556 HA LYS H 23 15.633 39.082 52.740 1.00 0.00 H +ATOM 3557 HB2 LYS H 23 16.099 40.384 50.874 1.00 0.00 H +ATOM 3558 HB3 LYS H 23 15.030 39.621 50.032 1.00 0.00 H +ATOM 3559 HG2 LYS H 23 14.425 41.852 50.555 1.00 0.00 H +ATOM 3560 HG3 LYS H 23 13.327 40.808 50.925 1.00 0.00 H +ATOM 3561 HD2 LYS H 23 13.714 41.013 53.144 1.00 0.00 H +ATOM 3562 HD3 LYS H 23 15.124 41.641 52.923 1.00 0.00 H +ATOM 3563 HE2 LYS H 23 12.919 43.142 52.046 1.00 0.00 H +ATOM 3564 HE3 LYS H 23 13.199 43.126 53.580 1.00 0.00 H +ATOM 3565 HZ1 LYS H 23 14.332 44.821 52.672 1.00 0.00 H +ATOM 3566 HZ2 LYS H 23 15.323 43.850 53.106 1.00 0.00 H +ATOM 3567 HZ3 LYS H 23 14.978 43.958 51.698 1.00 0.00 H +ATOM 3568 N ALA H 24 13.740 38.034 53.475 1.00 0.00 N +ATOM 3569 CA ALA H 24 12.473 37.570 54.013 1.00 0.00 C +ATOM 3570 C ALA H 24 11.511 38.730 54.201 1.00 0.00 C +ATOM 3571 O ALA H 24 11.900 39.873 54.449 1.00 0.00 O +ATOM 3572 CB ALA H 24 12.671 36.911 55.365 1.00 0.00 C +ATOM 3573 H ALA H 24 14.336 38.197 54.073 1.00 0.00 H +ATOM 3574 HA ALA H 24 12.110 36.932 53.379 1.00 0.00 H +ATOM 3575 HB1 ALA H 24 11.815 36.609 55.706 1.00 0.00 H +ATOM 3576 HB2 ALA H 24 13.267 36.152 55.271 1.00 0.00 H +ATOM 3577 HB3 ALA H 24 13.058 37.551 55.983 1.00 0.00 H +ATOM 3578 N SER H 25 10.233 38.415 54.032 1.00 0.00 N +ATOM 3579 CA SER H 25 9.169 39.379 54.248 1.00 0.00 C +ATOM 3580 C SER H 25 7.854 38.632 54.329 1.00 0.00 C +ATOM 3581 O SER H 25 7.682 37.595 53.697 1.00 0.00 O +ATOM 3582 CB SER H 25 9.067 40.389 53.104 1.00 0.00 C +ATOM 3583 OG SER H 25 8.162 41.433 53.451 1.00 0.00 O +ATOM 3584 H SER H 25 9.960 37.636 53.789 1.00 0.00 H +ATOM 3585 HA SER H 25 9.365 39.861 55.066 1.00 0.00 H +ATOM 3586 HB2 SER H 25 9.942 40.761 52.912 1.00 0.00 H +ATOM 3587 HB3 SER H 25 8.765 39.944 52.297 1.00 0.00 H +ATOM 3588 HG SER H 25 8.113 41.983 52.818 1.00 0.00 H +ATOM 3589 N GLY H 26 6.915 39.142 55.121 1.00 0.00 N +ATOM 3590 CA GLY H 26 5.605 38.520 55.206 1.00 0.00 C +ATOM 3591 C GLY H 26 5.321 37.828 56.528 1.00 0.00 C +ATOM 3592 O GLY H 26 4.161 37.523 56.804 1.00 0.00 O +ATOM 3593 H GLY H 26 7.018 39.841 55.612 1.00 0.00 H +ATOM 3594 HA2 GLY H 26 4.927 39.198 55.057 1.00 0.00 H +ATOM 3595 HA3 GLY H 26 5.520 37.871 54.490 1.00 0.00 H +ATOM 3596 N TYR H 27 6.362 37.555 57.330 1.00 0.00 N +ATOM 3597 CA TYR H 27 6.253 36.947 58.661 1.00 0.00 C +ATOM 3598 C TYR H 27 7.343 37.539 59.568 1.00 0.00 C +ATOM 3599 O TYR H 27 8.178 38.324 59.106 1.00 0.00 O +ATOM 3600 CB TYR H 27 6.432 35.415 58.568 1.00 0.00 C +ATOM 3601 CG TYR H 27 7.845 34.993 58.175 1.00 0.00 C +ATOM 3602 CD1 TYR H 27 8.286 35.127 56.852 1.00 0.00 C +ATOM 3603 CD2 TYR H 27 8.724 34.530 59.158 1.00 0.00 C +ATOM 3604 CE1 TYR H 27 9.600 34.807 56.513 1.00 0.00 C +ATOM 3605 CE2 TYR H 27 10.040 34.214 58.827 1.00 0.00 C +ATOM 3606 CZ TYR H 27 10.466 34.353 57.509 1.00 0.00 C +ATOM 3607 OH TYR H 27 11.765 34.015 57.195 1.00 0.00 O +ATOM 3608 H TYR H 27 7.174 37.725 57.104 1.00 0.00 H +ATOM 3609 HA TYR H 27 5.375 37.134 59.029 1.00 0.00 H +ATOM 3610 HB2 TYR H 27 6.209 35.017 59.424 1.00 0.00 H +ATOM 3611 HB3 TYR H 27 5.804 35.061 57.919 1.00 0.00 H +ATOM 3612 HD1 TYR H 27 7.700 35.431 56.197 1.00 0.00 H +ATOM 3613 HD2 TYR H 27 8.430 34.433 60.035 1.00 0.00 H +ATOM 3614 HE1 TYR H 27 9.895 34.895 55.636 1.00 0.00 H +ATOM 3615 HE2 TYR H 27 10.629 33.913 59.481 1.00 0.00 H +ATOM 3616 HH TYR H 27 12.068 34.558 56.630 1.00 0.00 H +ATOM 3617 N THR H 28 7.390 37.149 60.856 1.00 0.00 N +ATOM 3618 CA THR H 28 8.402 37.646 61.792 1.00 0.00 C +ATOM 3619 C THR H 28 9.689 36.840 61.647 1.00 0.00 C +ATOM 3620 O THR H 28 9.749 35.637 61.903 1.00 0.00 O +ATOM 3621 CB THR H 28 7.855 37.561 63.231 1.00 0.00 C +ATOM 3622 OG1 THR H 28 6.715 38.406 63.243 1.00 0.00 O +ATOM 3623 CG2 THR H 28 8.834 38.022 64.304 1.00 0.00 C +ATOM 3624 H THR H 28 6.836 36.591 61.204 1.00 0.00 H +ATOM 3625 HA THR H 28 8.605 38.573 61.592 1.00 0.00 H +ATOM 3626 HB THR H 28 7.666 36.634 63.446 1.00 0.00 H +ATOM 3627 HG1 THR H 28 6.450 38.509 64.034 1.00 0.00 H +ATOM 3628 HG21 THR H 28 8.420 37.939 65.177 1.00 0.00 H +ATOM 3629 HG22 THR H 28 9.632 37.472 64.272 1.00 0.00 H +ATOM 3630 HG23 THR H 28 9.074 38.949 64.147 1.00 0.00 H +ATOM 3631 N PHE H 29 10.715 37.595 61.241 1.00 0.00 N +ATOM 3632 CA PHE H 29 12.031 37.095 60.858 1.00 0.00 C +ATOM 3633 C PHE H 29 12.707 36.157 61.843 1.00 0.00 C +ATOM 3634 O PHE H 29 13.196 35.084 61.477 1.00 0.00 O +ATOM 3635 CB PHE H 29 12.928 38.308 60.590 1.00 0.00 C +ATOM 3636 CG PHE H 29 14.274 38.009 59.945 1.00 0.00 C +ATOM 3637 CD1 PHE H 29 14.371 37.131 58.864 1.00 0.00 C +ATOM 3638 CD2 PHE H 29 15.418 38.639 60.438 1.00 0.00 C +ATOM 3639 CE1 PHE H 29 15.611 36.888 58.276 1.00 0.00 C +ATOM 3640 CE2 PHE H 29 16.656 38.390 59.846 1.00 0.00 C +ATOM 3641 CZ PHE H 29 16.753 37.517 58.766 1.00 0.00 C +ATOM 3642 H PHE H 29 10.655 38.451 61.180 1.00 0.00 H +ATOM 3643 HA PHE H 29 11.894 36.543 60.072 1.00 0.00 H +ATOM 3644 HB2 PHE H 29 12.445 38.926 60.019 1.00 0.00 H +ATOM 3645 HB3 PHE H 29 13.086 38.764 61.431 1.00 0.00 H +ATOM 3646 HD1 PHE H 29 13.610 36.709 58.537 1.00 0.00 H +ATOM 3647 HD2 PHE H 29 15.355 39.223 61.159 1.00 0.00 H +ATOM 3648 HE1 PHE H 29 15.676 36.304 57.555 1.00 0.00 H +ATOM 3649 HE2 PHE H 29 17.419 38.808 60.174 1.00 0.00 H +ATOM 3650 HZ PHE H 29 17.580 37.354 58.372 1.00 0.00 H +ATOM 3651 N THR H 30 12.689 36.623 63.095 1.00 0.00 N +ATOM 3652 CA THR H 30 13.248 35.913 64.234 1.00 0.00 C +ATOM 3653 C THR H 30 12.415 34.728 64.737 1.00 0.00 C +ATOM 3654 O THR H 30 12.798 34.133 65.740 1.00 0.00 O +ATOM 3655 CB THR H 30 13.484 36.938 65.371 1.00 0.00 C +ATOM 3656 OG1 THR H 30 12.222 37.546 65.604 1.00 0.00 O +ATOM 3657 CG2 THR H 30 14.506 38.023 65.044 1.00 0.00 C +ATOM 3658 H THR H 30 12.341 37.381 63.304 1.00 0.00 H +ATOM 3659 HA THR H 30 14.078 35.509 63.936 1.00 0.00 H +ATOM 3660 HB THR H 30 13.848 36.470 66.139 1.00 0.00 H +ATOM 3661 HG1 THR H 30 12.318 38.205 66.116 1.00 0.00 H +ATOM 3662 HG21 THR H 30 14.596 38.622 65.802 1.00 0.00 H +ATOM 3663 HG22 THR H 30 15.364 37.613 64.852 1.00 0.00 H +ATOM 3664 HG23 THR H 30 14.208 38.525 64.269 1.00 0.00 H +ATOM 3665 N ASP H 31 11.276 34.353 64.120 1.00 0.00 N +ATOM 3666 CA ASP H 31 10.531 33.142 64.495 1.00 0.00 C +ATOM 3667 C ASP H 31 11.106 31.884 63.832 1.00 0.00 C +ATOM 3668 O ASP H 31 10.704 30.777 64.193 1.00 0.00 O +ATOM 3669 CB ASP H 31 9.034 33.150 64.071 1.00 0.00 C +ATOM 3670 CG ASP H 31 8.021 34.132 64.660 1.00 0.00 C +ATOM 3671 OD1 ASP H 31 8.322 34.845 65.617 1.00 0.00 O +ATOM 3672 OD2 ASP H 31 6.904 34.172 64.139 1.00 0.00 O +ATOM 3673 H ASP H 31 10.919 34.796 63.475 1.00 0.00 H +ATOM 3674 HA ASP H 31 10.612 33.133 65.462 1.00 0.00 H +ATOM 3675 HB2 ASP H 31 9.018 33.278 63.110 1.00 0.00 H +ATOM 3676 HB3 ASP H 31 8.691 32.259 64.245 1.00 0.00 H +ATOM 3677 N HIS H 32 11.992 31.978 62.824 1.00 0.00 N +ATOM 3678 CA HIS H 32 12.510 30.799 62.118 1.00 0.00 C +ATOM 3679 C HIS H 32 13.969 30.933 61.705 1.00 0.00 C +ATOM 3680 O HIS H 32 14.508 32.038 61.597 1.00 0.00 O +ATOM 3681 CB HIS H 32 11.803 30.499 60.796 1.00 0.00 C +ATOM 3682 CG HIS H 32 10.289 30.528 60.746 1.00 0.00 C +ATOM 3683 ND1 HIS H 32 9.441 29.527 60.562 1.00 0.00 N +ATOM 3684 CD2 HIS H 32 9.552 31.675 60.845 1.00 0.00 C +ATOM 3685 CE1 HIS H 32 8.232 30.027 60.544 1.00 0.00 C +ATOM 3686 NE2 HIS H 32 8.314 31.322 60.713 1.00 0.00 N +ATOM 3687 H HIS H 32 12.305 32.725 62.535 1.00 0.00 H +ATOM 3688 HA HIS H 32 12.366 30.101 62.776 1.00 0.00 H +ATOM 3689 HB2 HIS H 32 12.129 31.134 60.139 1.00 0.00 H +ATOM 3690 HB3 HIS H 32 12.088 29.619 60.505 1.00 0.00 H +ATOM 3691 HD1 HIS H 32 9.648 28.697 60.471 1.00 0.00 H +ATOM 3692 HD2 HIS H 32 9.875 32.536 60.980 1.00 0.00 H +ATOM 3693 HE1 HIS H 32 7.446 29.543 60.430 1.00 0.00 H +ATOM 3694 HE2 HIS H 32 7.643 31.860 60.733 1.00 0.00 H +ATOM 3695 N VAL H 33 14.608 29.786 61.428 1.00 0.00 N +ATOM 3696 CA VAL H 33 15.965 29.783 60.888 1.00 0.00 C +ATOM 3697 C VAL H 33 15.966 29.831 59.353 1.00 0.00 C +ATOM 3698 O VAL H 33 14.944 29.581 58.710 1.00 0.00 O +ATOM 3699 CB VAL H 33 16.737 28.525 61.360 1.00 0.00 C +ATOM 3700 CG1 VAL H 33 16.853 28.571 62.865 1.00 0.00 C +ATOM 3701 CG2 VAL H 33 16.039 27.250 60.938 1.00 0.00 C +ATOM 3702 H VAL H 33 14.269 29.005 61.547 1.00 0.00 H +ATOM 3703 HA VAL H 33 16.406 30.580 61.221 1.00 0.00 H +ATOM 3704 HB VAL H 33 17.615 28.525 60.949 1.00 0.00 H +ATOM 3705 HG11 VAL H 33 17.335 27.789 63.177 1.00 0.00 H +ATOM 3706 HG12 VAL H 33 17.333 29.372 63.128 1.00 0.00 H +ATOM 3707 HG13 VAL H 33 15.966 28.582 63.258 1.00 0.00 H +ATOM 3708 HG21 VAL H 33 16.547 26.485 61.249 1.00 0.00 H +ATOM 3709 HG22 VAL H 33 15.149 27.225 61.324 1.00 0.00 H +ATOM 3710 HG23 VAL H 33 15.972 27.222 59.971 1.00 0.00 H +ATOM 3711 N ILE H 34 17.096 30.197 58.735 1.00 0.00 N +ATOM 3712 CA ILE H 34 17.226 30.215 57.283 1.00 0.00 C +ATOM 3713 C ILE H 34 18.340 29.257 56.901 1.00 0.00 C +ATOM 3714 O ILE H 34 19.481 29.432 57.322 1.00 0.00 O +ATOM 3715 CB ILE H 34 17.564 31.652 56.763 1.00 0.00 C +ATOM 3716 CG1 ILE H 34 16.397 32.615 57.038 1.00 0.00 C +ATOM 3717 CG2 ILE H 34 17.878 31.599 55.256 1.00 0.00 C +ATOM 3718 CD1 ILE H 34 15.072 32.353 56.286 1.00 0.00 C +ATOM 3719 H ILE H 34 17.807 30.441 59.152 1.00 0.00 H +ATOM 3720 HA ILE H 34 16.385 29.947 56.880 1.00 0.00 H +ATOM 3721 HB ILE H 34 18.344 31.982 57.236 1.00 0.00 H +ATOM 3722 HG12 ILE H 34 16.211 32.598 57.990 1.00 0.00 H +ATOM 3723 HG13 ILE H 34 16.692 33.514 56.823 1.00 0.00 H +ATOM 3724 HG21 ILE H 34 18.087 32.491 54.937 1.00 0.00 H +ATOM 3725 HG22 ILE H 34 18.638 31.016 55.104 1.00 0.00 H +ATOM 3726 HG23 ILE H 34 17.107 31.257 54.776 1.00 0.00 H +ATOM 3727 HD11 ILE H 34 14.417 33.022 56.541 1.00 0.00 H +ATOM 3728 HD12 ILE H 34 15.227 32.401 55.330 1.00 0.00 H +ATOM 3729 HD13 ILE H 34 14.739 31.471 56.515 1.00 0.00 H +ATOM 3730 N HIS H 35 18.009 28.230 56.116 1.00 0.00 N +ATOM 3731 CA HIS H 35 18.999 27.276 55.625 1.00 0.00 C +ATOM 3732 C HIS H 35 19.477 27.605 54.218 1.00 0.00 C +ATOM 3733 O HIS H 35 18.730 28.142 53.404 1.00 0.00 O +ATOM 3734 CB HIS H 35 18.446 25.871 55.556 1.00 0.00 C +ATOM 3735 CG HIS H 35 17.872 25.362 56.858 1.00 0.00 C +ATOM 3736 ND1 HIS H 35 16.710 25.690 57.401 1.00 0.00 N +ATOM 3737 CD2 HIS H 35 18.482 24.445 57.671 1.00 0.00 C +ATOM 3738 CE1 HIS H 35 16.596 25.006 58.510 1.00 0.00 C +ATOM 3739 NE2 HIS H 35 17.662 24.263 58.663 1.00 0.00 N +ATOM 3740 H HIS H 35 17.206 28.069 55.855 1.00 0.00 H +ATOM 3741 HA HIS H 35 19.730 27.336 56.260 1.00 0.00 H +ATOM 3742 HB2 HIS H 35 17.755 25.840 54.876 1.00 0.00 H +ATOM 3743 HB3 HIS H 35 19.152 25.271 55.270 1.00 0.00 H +ATOM 3744 HD1 HIS H 35 16.138 26.248 57.084 1.00 0.00 H +ATOM 3745 HD2 HIS H 35 19.308 24.038 57.541 1.00 0.00 H +ATOM 3746 HE1 HIS H 35 15.874 25.042 59.095 1.00 0.00 H +ATOM 3747 HE2 HIS H 35 17.800 23.731 59.324 1.00 0.00 H +ATOM 3748 N TRP H 36 20.723 27.282 53.880 1.00 0.00 N +ATOM 3749 CA TRP H 36 21.199 27.502 52.534 1.00 0.00 C +ATOM 3750 C TRP H 36 21.556 26.112 52.027 1.00 0.00 C +ATOM 3751 O TRP H 36 22.124 25.272 52.724 1.00 0.00 O +ATOM 3752 CB TRP H 36 22.396 28.452 52.565 1.00 0.00 C +ATOM 3753 CG TRP H 36 22.033 29.884 52.977 1.00 0.00 C +ATOM 3754 CD1 TRP H 36 22.023 30.266 54.297 1.00 0.00 C +ATOM 3755 CD2 TRP H 36 21.714 30.928 52.134 1.00 0.00 C +ATOM 3756 NE1 TRP H 36 21.707 31.541 54.299 1.00 0.00 N +ATOM 3757 CE2 TRP H 36 21.518 31.979 53.046 1.00 0.00 C +ATOM 3758 CE3 TRP H 36 21.566 31.153 50.759 1.00 0.00 C +ATOM 3759 CZ2 TRP H 36 21.178 33.257 52.604 1.00 0.00 C +ATOM 3760 CZ3 TRP H 36 21.226 32.434 50.314 1.00 0.00 C +ATOM 3761 CH2 TRP H 36 21.037 33.473 51.229 1.00 0.00 C +ATOM 3762 H TRP H 36 21.300 26.937 54.417 1.00 0.00 H +ATOM 3763 HA TRP H 36 20.549 27.922 51.949 1.00 0.00 H +ATOM 3764 HB2 TRP H 36 23.059 28.104 53.182 1.00 0.00 H +ATOM 3765 HB3 TRP H 36 22.807 28.471 51.687 1.00 0.00 H +ATOM 3766 HD1 TRP H 36 22.203 29.732 55.037 1.00 0.00 H +ATOM 3767 HE1 TRP H 36 21.632 32.027 55.005 1.00 0.00 H +ATOM 3768 HE3 TRP H 36 21.692 30.460 50.151 1.00 0.00 H +ATOM 3769 HZ2 TRP H 36 21.048 33.950 53.210 1.00 0.00 H +ATOM 3770 HZ3 TRP H 36 21.125 32.596 49.404 1.00 0.00 H +ATOM 3771 HH2 TRP H 36 20.814 34.321 50.919 1.00 0.00 H +ATOM 3772 N VAL H 37 21.101 25.843 50.801 1.00 0.00 N +ATOM 3773 CA VAL H 37 21.234 24.548 50.143 1.00 0.00 C +ATOM 3774 C VAL H 37 21.947 24.773 48.813 1.00 0.00 C +ATOM 3775 O VAL H 37 21.847 25.831 48.190 1.00 0.00 O +ATOM 3776 CB VAL H 37 19.804 23.931 49.945 1.00 0.00 C +ATOM 3777 CG1 VAL H 37 19.824 22.617 49.176 1.00 0.00 C +ATOM 3778 CG2 VAL H 37 19.234 23.583 51.319 1.00 0.00 C +ATOM 3779 H VAL H 37 20.695 26.428 50.318 1.00 0.00 H +ATOM 3780 HA VAL H 37 21.753 23.924 50.674 1.00 0.00 H +ATOM 3781 HB VAL H 37 19.285 24.588 49.455 1.00 0.00 H +ATOM 3782 HG11 VAL H 37 18.918 22.282 49.083 1.00 0.00 H +ATOM 3783 HG12 VAL H 37 20.206 22.762 48.296 1.00 0.00 H +ATOM 3784 HG13 VAL H 37 20.360 21.968 49.658 1.00 0.00 H +ATOM 3785 HG21 VAL H 37 18.349 23.200 51.215 1.00 0.00 H +ATOM 3786 HG22 VAL H 37 19.814 22.941 51.757 1.00 0.00 H +ATOM 3787 HG23 VAL H 37 19.176 24.387 51.859 1.00 0.00 H +ATOM 3788 N LYS H 38 22.679 23.752 48.369 1.00 0.00 N +ATOM 3789 CA LYS H 38 23.421 23.827 47.133 1.00 0.00 C +ATOM 3790 C LYS H 38 22.696 22.912 46.157 1.00 0.00 C +ATOM 3791 O LYS H 38 22.467 21.729 46.421 1.00 0.00 O +ATOM 3792 CB LYS H 38 24.847 23.357 47.370 1.00 0.00 C +ATOM 3793 CG LYS H 38 25.732 23.623 46.169 1.00 0.00 C +ATOM 3794 CD LYS H 38 27.111 23.075 46.420 1.00 0.00 C +ATOM 3795 CE LYS H 38 27.930 23.297 45.160 1.00 0.00 C +ATOM 3796 NZ LYS H 38 29.312 22.917 45.382 1.00 0.00 N +ATOM 3797 H LYS H 38 22.754 23.001 48.782 1.00 0.00 H +ATOM 3798 HA LYS H 38 23.470 24.731 46.785 1.00 0.00 H +ATOM 3799 HB2 LYS H 38 25.212 23.808 48.147 1.00 0.00 H +ATOM 3800 HB3 LYS H 38 24.846 22.407 47.568 1.00 0.00 H +ATOM 3801 HG2 LYS H 38 25.350 23.211 45.378 1.00 0.00 H +ATOM 3802 HG3 LYS H 38 25.780 24.576 45.997 1.00 0.00 H +ATOM 3803 HD2 LYS H 38 27.522 23.521 47.177 1.00 0.00 H +ATOM 3804 HD3 LYS H 38 27.068 22.130 46.637 1.00 0.00 H +ATOM 3805 HE2 LYS H 38 27.559 22.777 44.430 1.00 0.00 H +ATOM 3806 HE3 LYS H 38 27.883 24.229 44.897 1.00 0.00 H +ATOM 3807 HZ1 LYS H 38 29.840 23.618 45.236 1.00 0.00 H +ATOM 3808 HZ2 LYS H 38 29.413 22.640 46.222 1.00 0.00 H +ATOM 3809 HZ3 LYS H 38 29.532 22.259 44.825 1.00 0.00 H +ATOM 3810 N GLN H 39 22.352 23.483 45.002 1.00 0.00 N +ATOM 3811 CA GLN H 39 21.579 22.770 44.004 1.00 0.00 C +ATOM 3812 C GLN H 39 22.353 22.482 42.739 1.00 0.00 C +ATOM 3813 O GLN H 39 22.759 23.340 41.952 1.00 0.00 O +ATOM 3814 CB GLN H 39 20.288 23.519 43.569 1.00 0.00 C +ATOM 3815 CG GLN H 39 19.491 22.674 42.570 1.00 0.00 C +ATOM 3816 CD GLN H 39 18.263 23.223 41.859 1.00 0.00 C +ATOM 3817 OE1 GLN H 39 17.209 23.413 42.460 1.00 0.00 O +ATOM 3818 NE2 GLN H 39 18.332 23.451 40.546 1.00 0.00 N +ATOM 3819 H GLN H 39 22.561 24.288 44.782 1.00 0.00 H +ATOM 3820 HA GLN H 39 21.352 21.943 44.457 1.00 0.00 H +ATOM 3821 HB2 GLN H 39 19.741 23.712 44.347 1.00 0.00 H +ATOM 3822 HB3 GLN H 39 20.521 24.371 43.168 1.00 0.00 H +ATOM 3823 HG2 GLN H 39 20.113 22.393 41.881 1.00 0.00 H +ATOM 3824 HG3 GLN H 39 19.209 21.874 43.041 1.00 0.00 H +ATOM 3825 HE21 GLN H 39 19.070 23.318 40.125 1.00 0.00 H +ATOM 3826 HE22 GLN H 39 17.639 23.731 40.121 1.00 0.00 H +ATOM 3827 N LYS H 40 22.457 21.155 42.671 1.00 0.00 N +ATOM 3828 CA LYS H 40 22.906 20.374 41.528 1.00 0.00 C +ATOM 3829 C LYS H 40 24.081 20.994 40.745 1.00 0.00 C +ATOM 3830 O LYS H 40 25.013 21.363 41.466 1.00 0.00 O +ATOM 3831 CB LYS H 40 21.570 20.138 40.747 1.00 0.00 C +ATOM 3832 CG LYS H 40 20.439 19.518 41.575 1.00 0.00 C +ATOM 3833 CD LYS H 40 19.093 19.323 40.887 1.00 0.00 C +ATOM 3834 CE LYS H 40 18.073 19.382 42.016 1.00 0.00 C +ATOM 3835 NZ LYS H 40 16.992 18.433 41.851 1.00 0.00 N +ATOM 3836 H LYS H 40 22.252 20.656 43.341 1.00 0.00 H +ATOM 3837 HA LYS H 40 23.332 19.535 41.764 1.00 0.00 H +ATOM 3838 HB2 LYS H 40 21.265 20.987 40.391 1.00 0.00 H +ATOM 3839 HB3 LYS H 40 21.752 19.561 39.989 1.00 0.00 H +ATOM 3840 HG2 LYS H 40 20.741 18.653 41.895 1.00 0.00 H +ATOM 3841 HG3 LYS H 40 20.299 20.076 42.356 1.00 0.00 H +ATOM 3842 HD2 LYS H 40 18.930 20.016 40.228 1.00 0.00 H +ATOM 3843 HD3 LYS H 40 19.055 18.473 40.421 1.00 0.00 H +ATOM 3844 HE2 LYS H 40 18.521 19.211 42.859 1.00 0.00 H +ATOM 3845 HE3 LYS H 40 17.705 20.278 42.067 1.00 0.00 H +ATOM 3846 HZ1 LYS H 40 16.240 18.869 41.661 1.00 0.00 H +ATOM 3847 HZ2 LYS H 40 17.186 17.874 41.186 1.00 0.00 H +ATOM 3848 HZ3 LYS H 40 16.885 17.971 42.604 1.00 0.00 H +ATOM 3849 N PRO H 41 24.282 21.168 39.418 1.00 0.00 N +ATOM 3850 CA PRO H 41 23.529 20.600 38.296 1.00 0.00 C +ATOM 3851 C PRO H 41 23.435 19.079 38.265 1.00 0.00 C +ATOM 3852 O PRO H 41 24.150 18.355 38.965 1.00 0.00 O +ATOM 3853 CB PRO H 41 24.199 21.134 37.058 1.00 0.00 C +ATOM 3854 CG PRO H 41 24.810 22.429 37.527 1.00 0.00 C +ATOM 3855 CD PRO H 41 25.344 22.027 38.894 1.00 0.00 C +ATOM 3856 HA PRO H 41 22.599 20.865 38.376 1.00 0.00 H +ATOM 3857 HB2 PRO H 41 24.872 20.521 36.722 1.00 0.00 H +ATOM 3858 HB3 PRO H 41 23.563 21.277 36.340 1.00 0.00 H +ATOM 3859 HG2 PRO H 41 25.514 22.737 36.935 1.00 0.00 H +ATOM 3860 HG3 PRO H 41 24.156 23.143 37.585 1.00 0.00 H +ATOM 3861 HD2 PRO H 41 26.188 21.554 38.826 1.00 0.00 H +ATOM 3862 HD3 PRO H 41 25.496 22.798 39.462 1.00 0.00 H +ATOM 3863 N GLU H 42 22.469 18.673 37.431 1.00 0.00 N +ATOM 3864 CA GLU H 42 22.021 17.308 37.187 1.00 0.00 C +ATOM 3865 C GLU H 42 21.147 16.841 38.333 1.00 0.00 C +ATOM 3866 O GLU H 42 19.929 16.730 38.173 1.00 0.00 O +ATOM 3867 CB GLU H 42 23.168 16.283 37.042 1.00 0.00 C +ATOM 3868 CG GLU H 42 23.984 16.386 35.747 1.00 0.00 C +ATOM 3869 CD GLU H 42 25.478 16.695 35.893 1.00 0.00 C +ATOM 3870 OE1 GLU H 42 26.008 16.742 37.010 1.00 0.00 O +ATOM 3871 OE2 GLU H 42 26.118 16.893 34.859 1.00 0.00 O +ATOM 3872 H GLU H 42 22.027 19.240 36.958 1.00 0.00 H +ATOM 3873 HA GLU H 42 21.541 17.343 36.345 1.00 0.00 H +ATOM 3874 HB2 GLU H 42 23.771 16.386 37.795 1.00 0.00 H +ATOM 3875 HB3 GLU H 42 22.793 15.390 37.100 1.00 0.00 H +ATOM 3876 HG2 GLU H 42 23.894 15.548 35.266 1.00 0.00 H +ATOM 3877 HG3 GLU H 42 23.586 17.075 35.193 1.00 0.00 H +ATOM 3878 N GLN H 43 21.734 16.639 39.516 1.00 0.00 N +ATOM 3879 CA GLN H 43 21.000 16.084 40.638 1.00 0.00 C +ATOM 3880 C GLN H 43 21.693 16.308 41.969 1.00 0.00 C +ATOM 3881 O GLN H 43 22.920 16.401 42.070 1.00 0.00 O +ATOM 3882 CB GLN H 43 20.821 14.602 40.405 1.00 0.00 C +ATOM 3883 CG GLN H 43 19.889 13.856 41.328 1.00 0.00 C +ATOM 3884 CD GLN H 43 19.420 12.613 40.610 1.00 0.00 C +ATOM 3885 OE1 GLN H 43 18.703 12.700 39.616 1.00 0.00 O +ATOM 3886 NE2 GLN H 43 19.824 11.436 41.061 1.00 0.00 N +ATOM 3887 H GLN H 43 22.558 16.819 39.682 1.00 0.00 H +ATOM 3888 HA GLN H 43 20.146 16.540 40.689 1.00 0.00 H +ATOM 3889 HB2 GLN H 43 20.504 14.479 39.497 1.00 0.00 H +ATOM 3890 HB3 GLN H 43 21.694 14.183 40.460 1.00 0.00 H +ATOM 3891 HG2 GLN H 43 20.344 13.621 42.152 1.00 0.00 H +ATOM 3892 HG3 GLN H 43 19.133 14.414 41.570 1.00 0.00 H +ATOM 3893 HE21 GLN H 43 20.326 11.392 41.758 1.00 0.00 H +ATOM 3894 HE22 GLN H 43 19.585 10.716 40.657 1.00 0.00 H +ATOM 3895 N GLY H 44 20.858 16.440 42.996 1.00 0.00 N +ATOM 3896 CA GLY H 44 21.376 16.527 44.340 1.00 0.00 C +ATOM 3897 C GLY H 44 21.303 17.918 44.914 1.00 0.00 C +ATOM 3898 O GLY H 44 21.669 18.925 44.315 1.00 0.00 O +ATOM 3899 H GLY H 44 20.001 16.480 42.930 1.00 0.00 H +ATOM 3900 HA2 GLY H 44 20.880 15.921 44.912 1.00 0.00 H +ATOM 3901 HA3 GLY H 44 22.299 16.229 44.345 1.00 0.00 H +ATOM 3902 N LEU H 45 20.777 17.897 46.128 1.00 0.00 N +ATOM 3903 CA LEU H 45 20.675 19.077 46.963 1.00 0.00 C +ATOM 3904 C LEU H 45 21.647 18.824 48.106 1.00 0.00 C +ATOM 3905 O LEU H 45 21.765 17.693 48.586 1.00 0.00 O +ATOM 3906 CB LEU H 45 19.245 19.206 47.465 1.00 0.00 C +ATOM 3907 CG LEU H 45 18.129 19.472 46.453 1.00 0.00 C +ATOM 3908 CD1 LEU H 45 16.785 19.260 47.098 1.00 0.00 C +ATOM 3909 CD2 LEU H 45 18.246 20.880 45.933 1.00 0.00 C +ATOM 3910 H LEU H 45 20.465 17.185 46.495 1.00 0.00 H +ATOM 3911 HA LEU H 45 20.888 19.901 46.498 1.00 0.00 H +ATOM 3912 HB2 LEU H 45 19.025 18.388 47.937 1.00 0.00 H +ATOM 3913 HB3 LEU H 45 19.227 19.923 48.118 1.00 0.00 H +ATOM 3914 HG LEU H 45 18.214 18.853 45.711 1.00 0.00 H +ATOM 3915 HD11 LEU H 45 16.084 19.431 46.450 1.00 0.00 H +ATOM 3916 HD12 LEU H 45 16.718 18.345 47.413 1.00 0.00 H +ATOM 3917 HD13 LEU H 45 16.686 19.868 47.848 1.00 0.00 H +ATOM 3918 HD21 LEU H 45 17.538 21.048 45.291 1.00 0.00 H +ATOM 3919 HD22 LEU H 45 18.168 21.505 46.671 1.00 0.00 H +ATOM 3920 HD23 LEU H 45 19.107 20.995 45.501 1.00 0.00 H +ATOM 3921 N GLU H 46 22.377 19.848 48.546 1.00 0.00 N +ATOM 3922 CA GLU H 46 23.352 19.675 49.607 1.00 0.00 C +ATOM 3923 C GLU H 46 23.203 20.777 50.653 1.00 0.00 C +ATOM 3924 O GLU H 46 23.255 21.959 50.325 1.00 0.00 O +ATOM 3925 CB GLU H 46 24.744 19.668 48.949 1.00 0.00 C +ATOM 3926 CG GLU H 46 25.945 19.648 49.896 1.00 0.00 C +ATOM 3927 CD GLU H 46 27.304 19.339 49.267 1.00 0.00 C +ATOM 3928 OE1 GLU H 46 27.674 19.930 48.247 1.00 0.00 O +ATOM 3929 OE2 GLU H 46 28.002 18.496 49.832 1.00 0.00 O +ATOM 3930 H GLU H 46 22.319 20.650 48.240 1.00 0.00 H +ATOM 3931 HA GLU H 46 23.217 18.839 50.080 1.00 0.00 H +ATOM 3932 HB2 GLU H 46 24.802 18.893 48.369 1.00 0.00 H +ATOM 3933 HB3 GLU H 46 24.816 20.452 48.383 1.00 0.00 H +ATOM 3934 HG2 GLU H 46 26.002 20.512 50.333 1.00 0.00 H +ATOM 3935 HG3 GLU H 46 25.775 18.991 50.589 1.00 0.00 H +ATOM 3936 N TRP H 47 22.979 20.406 51.924 1.00 0.00 N +ATOM 3937 CA TRP H 47 22.838 21.363 53.020 1.00 0.00 C +ATOM 3938 C TRP H 47 24.176 21.998 53.411 1.00 0.00 C +ATOM 3939 O TRP H 47 25.178 21.347 53.692 1.00 0.00 O +ATOM 3940 CB TRP H 47 22.195 20.637 54.214 1.00 0.00 C +ATOM 3941 CG TRP H 47 22.013 21.496 55.459 1.00 0.00 C +ATOM 3942 CD1 TRP H 47 20.975 22.379 55.577 1.00 0.00 C +ATOM 3943 CD2 TRP H 47 22.841 21.503 56.550 1.00 0.00 C +ATOM 3944 NE1 TRP H 47 21.152 22.954 56.738 1.00 0.00 N +ATOM 3945 CE2 TRP H 47 22.238 22.471 57.352 1.00 0.00 C +ATOM 3946 CE3 TRP H 47 23.997 20.852 56.977 1.00 0.00 C +ATOM 3947 CZ2 TRP H 47 22.777 22.805 58.596 1.00 0.00 C +ATOM 3948 CZ3 TRP H 47 24.543 21.184 58.219 1.00 0.00 C +ATOM 3949 CH2 TRP H 47 23.935 22.151 59.024 1.00 0.00 C +ATOM 3950 H TRP H 47 22.905 19.585 52.169 1.00 0.00 H +ATOM 3951 HA TRP H 47 22.271 22.095 52.730 1.00 0.00 H +ATOM 3952 HB2 TRP H 47 21.329 20.297 53.941 1.00 0.00 H +ATOM 3953 HB3 TRP H 47 22.742 19.869 54.443 1.00 0.00 H +ATOM 3954 HD1 TRP H 47 20.292 22.536 54.965 1.00 0.00 H +ATOM 3955 HE1 TRP H 47 20.638 23.562 57.064 1.00 0.00 H +ATOM 3956 HE3 TRP H 47 24.399 20.206 56.443 1.00 0.00 H +ATOM 3957 HZ2 TRP H 47 22.373 23.451 59.130 1.00 0.00 H +ATOM 3958 HZ3 TRP H 47 25.316 20.759 58.512 1.00 0.00 H +ATOM 3959 HH2 TRP H 47 24.304 22.361 59.851 1.00 0.00 H +ATOM 3960 N ILE H 48 24.168 23.326 53.419 1.00 0.00 N +ATOM 3961 CA ILE H 48 25.341 24.139 53.699 1.00 0.00 C +ATOM 3962 C ILE H 48 25.327 24.519 55.175 1.00 0.00 C +ATOM 3963 O ILE H 48 26.301 24.301 55.896 1.00 0.00 O +ATOM 3964 CB ILE H 48 25.296 25.397 52.773 1.00 0.00 C +ATOM 3965 CG1 ILE H 48 25.368 24.948 51.331 1.00 0.00 C +ATOM 3966 CG2 ILE H 48 26.433 26.355 53.075 1.00 0.00 C +ATOM 3967 CD1 ILE H 48 25.218 26.109 50.339 1.00 0.00 C +ATOM 3968 H ILE H 48 23.462 23.789 53.257 1.00 0.00 H +ATOM 3969 HA ILE H 48 26.163 23.657 53.520 1.00 0.00 H +ATOM 3970 HB ILE H 48 24.465 25.870 52.936 1.00 0.00 H +ATOM 3971 HG12 ILE H 48 26.216 24.504 51.177 1.00 0.00 H +ATOM 3972 HG13 ILE H 48 24.671 24.294 51.165 1.00 0.00 H +ATOM 3973 HG21 ILE H 48 26.375 27.122 52.484 1.00 0.00 H +ATOM 3974 HG22 ILE H 48 26.371 26.651 53.996 1.00 0.00 H +ATOM 3975 HG23 ILE H 48 27.281 25.905 52.938 1.00 0.00 H +ATOM 3976 HD11 ILE H 48 25.271 25.769 49.432 1.00 0.00 H +ATOM 3977 HD12 ILE H 48 24.359 26.540 50.472 1.00 0.00 H +ATOM 3978 HD13 ILE H 48 25.929 26.753 50.484 1.00 0.00 H +ATOM 3979 N GLY H 49 24.212 25.092 55.630 1.00 0.00 N +ATOM 3980 CA GLY H 49 24.096 25.500 57.013 1.00 0.00 C +ATOM 3981 C GLY H 49 22.934 26.442 57.243 1.00 0.00 C +ATOM 3982 O GLY H 49 22.271 26.892 56.302 1.00 0.00 O +ATOM 3983 H GLY H 49 23.517 25.250 55.149 1.00 0.00 H +ATOM 3984 HA2 GLY H 49 23.987 24.714 57.571 1.00 0.00 H +ATOM 3985 HA3 GLY H 49 24.919 25.932 57.290 1.00 0.00 H +ATOM 3986 N TYR H 50 22.698 26.739 58.527 1.00 0.00 N +ATOM 3987 CA TYR H 50 21.659 27.686 58.882 1.00 0.00 C +ATOM 3988 C TYR H 50 22.072 28.724 59.915 1.00 0.00 C +ATOM 3989 O TYR H 50 23.048 28.560 60.647 1.00 0.00 O +ATOM 3990 CB TYR H 50 20.400 26.927 59.379 1.00 0.00 C +ATOM 3991 CG TYR H 50 20.349 26.291 60.765 1.00 0.00 C +ATOM 3992 CD1 TYR H 50 20.151 27.100 61.894 1.00 0.00 C +ATOM 3993 CD2 TYR H 50 20.463 24.902 60.919 1.00 0.00 C +ATOM 3994 CE1 TYR H 50 20.069 26.543 63.169 1.00 0.00 C +ATOM 3995 CE2 TYR H 50 20.377 24.333 62.200 1.00 0.00 C +ATOM 3996 CZ TYR H 50 20.182 25.161 63.316 1.00 0.00 C +ATOM 3997 OH TYR H 50 20.115 24.621 64.587 1.00 0.00 O +ATOM 3998 H TYR H 50 23.127 26.403 59.193 1.00 0.00 H +ATOM 3999 HA TYR H 50 21.469 28.181 58.070 1.00 0.00 H +ATOM 4000 HB2 TYR H 50 19.657 27.548 59.326 1.00 0.00 H +ATOM 4001 HB3 TYR H 50 20.225 26.220 58.738 1.00 0.00 H +ATOM 4002 HD1 TYR H 50 20.073 28.021 61.790 1.00 0.00 H +ATOM 4003 HD2 TYR H 50 20.595 24.359 60.175 1.00 0.00 H +ATOM 4004 HE1 TYR H 50 19.940 27.086 63.913 1.00 0.00 H +ATOM 4005 HE2 TYR H 50 20.449 23.412 62.308 1.00 0.00 H +ATOM 4006 HH TYR H 50 20.647 23.973 64.645 1.00 0.00 H +ATOM 4007 N ILE H 51 21.279 29.801 59.953 1.00 0.00 N +ATOM 4008 CA ILE H 51 21.436 30.883 60.913 1.00 0.00 C +ATOM 4009 C ILE H 51 20.136 31.197 61.658 1.00 0.00 C +ATOM 4010 O ILE H 51 19.036 31.052 61.124 1.00 0.00 O +ATOM 4011 CB ILE H 51 21.985 32.162 60.175 1.00 0.00 C +ATOM 4012 CG1 ILE H 51 22.128 33.299 61.185 1.00 0.00 C +ATOM 4013 CG2 ILE H 51 21.067 32.575 59.015 1.00 0.00 C +ATOM 4014 CD1 ILE H 51 23.304 34.241 60.938 1.00 0.00 C +ATOM 4015 H ILE H 51 20.624 29.919 59.408 1.00 0.00 H +ATOM 4016 HA ILE H 51 22.074 30.597 61.585 1.00 0.00 H +ATOM 4017 HB ILE H 51 22.853 31.957 59.794 1.00 0.00 H +ATOM 4018 HG12 ILE H 51 21.309 33.819 61.184 1.00 0.00 H +ATOM 4019 HG13 ILE H 51 22.219 32.916 62.071 1.00 0.00 H +ATOM 4020 HG21 ILE H 51 21.429 33.363 58.580 1.00 0.00 H +ATOM 4021 HG22 ILE H 51 21.010 31.850 58.373 1.00 0.00 H +ATOM 4022 HG23 ILE H 51 20.182 32.773 59.358 1.00 0.00 H +ATOM 4023 HD11 ILE H 51 23.318 34.928 61.623 1.00 0.00 H +ATOM 4024 HD12 ILE H 51 24.133 33.739 60.968 1.00 0.00 H +ATOM 4025 HD13 ILE H 51 23.209 34.656 60.066 1.00 0.00 H +ATOM 4026 N SER H 52 20.264 31.579 62.936 1.00 0.00 N +ATOM 4027 CA SER H 52 19.139 32.054 63.729 1.00 0.00 C +ATOM 4028 C SER H 52 19.182 33.574 63.790 1.00 0.00 C +ATOM 4029 O SER H 52 20.114 34.148 64.349 1.00 0.00 O +ATOM 4030 CB SER H 52 19.189 31.548 65.141 1.00 0.00 C +ATOM 4031 OG SER H 52 18.566 30.291 65.284 1.00 0.00 O +ATOM 4032 H SER H 52 21.011 31.567 63.362 1.00 0.00 H +ATOM 4033 HA SER H 52 18.329 31.728 63.306 1.00 0.00 H +ATOM 4034 HB2 SER H 52 20.114 31.482 65.426 1.00 0.00 H +ATOM 4035 HB3 SER H 52 18.757 32.189 65.727 1.00 0.00 H +ATOM 4036 HG SER H 52 18.616 30.043 66.085 1.00 0.00 H +ATOM 4037 N PRO H 52A 18.229 34.286 63.196 1.00 0.00 N +ATOM 4038 CA PRO H 52A 17.911 35.670 63.534 1.00 0.00 C +ATOM 4039 C PRO H 52A 17.440 35.768 64.979 1.00 0.00 C +ATOM 4040 O PRO H 52A 16.527 35.060 65.418 1.00 0.00 O +ATOM 4041 CB PRO H 52A 16.854 36.061 62.558 1.00 0.00 C +ATOM 4042 CG PRO H 52A 16.981 35.059 61.411 1.00 0.00 C +ATOM 4043 CD PRO H 52A 17.422 33.787 62.091 1.00 0.00 C +ATOM 4044 HA PRO H 52A 18.676 36.264 63.474 1.00 0.00 H +ATOM 4045 HB2 PRO H 52A 15.973 36.023 62.961 1.00 0.00 H +ATOM 4046 HB3 PRO H 52A 16.984 36.970 62.246 1.00 0.00 H +ATOM 4047 HG2 PRO H 52A 16.138 34.940 60.947 1.00 0.00 H +ATOM 4048 HG3 PRO H 52A 17.629 35.353 60.752 1.00 0.00 H +ATOM 4049 HD2 PRO H 52A 16.667 33.263 62.402 1.00 0.00 H +ATOM 4050 HD3 PRO H 52A 17.936 33.219 61.496 1.00 0.00 H +ATOM 4051 N GLY H 53 18.089 36.649 65.730 1.00 0.00 N +ATOM 4052 CA GLY H 53 17.764 36.845 67.136 1.00 0.00 C +ATOM 4053 C GLY H 53 18.913 36.308 67.962 1.00 0.00 C +ATOM 4054 O GLY H 53 19.787 37.025 68.456 1.00 0.00 O +ATOM 4055 H GLY H 53 18.727 37.148 65.441 1.00 0.00 H +ATOM 4056 HA2 GLY H 53 17.623 37.786 67.323 1.00 0.00 H +ATOM 4057 HA3 GLY H 53 16.941 36.384 67.361 1.00 0.00 H +ATOM 4058 N ASN H 54 18.862 34.980 67.965 1.00 0.00 N +ATOM 4059 CA ASN H 54 19.812 34.102 68.616 1.00 0.00 C +ATOM 4060 C ASN H 54 21.260 34.300 68.210 1.00 0.00 C +ATOM 4061 O ASN H 54 22.188 34.356 69.020 1.00 0.00 O +ATOM 4062 CB ASN H 54 19.434 32.694 68.297 1.00 0.00 C +ATOM 4063 CG ASN H 54 19.038 31.825 69.448 1.00 0.00 C +ATOM 4064 OD1 ASN H 54 19.439 30.671 69.498 1.00 0.00 O +ATOM 4065 ND2 ASN H 54 18.232 32.328 70.371 1.00 0.00 N +ATOM 4066 H ASN H 54 18.236 34.548 67.564 1.00 0.00 H +ATOM 4067 HA ASN H 54 19.766 34.312 69.562 1.00 0.00 H +ATOM 4068 HB2 ASN H 54 18.698 32.714 67.666 1.00 0.00 H +ATOM 4069 HB3 ASN H 54 20.183 32.275 67.845 1.00 0.00 H +ATOM 4070 HD21 ASN H 54 17.975 31.839 71.030 1.00 0.00 H +ATOM 4071 HD22 ASN H 54 17.965 33.143 70.311 1.00 0.00 H +ATOM 4072 N GLY H 55 21.385 34.361 66.884 1.00 0.00 N +ATOM 4073 CA GLY H 55 22.666 34.446 66.230 1.00 0.00 C +ATOM 4074 C GLY H 55 23.229 33.050 66.005 1.00 0.00 C +ATOM 4075 O GLY H 55 24.268 32.967 65.347 1.00 0.00 O +ATOM 4076 H GLY H 55 20.716 34.353 66.343 1.00 0.00 H +ATOM 4077 HA2 GLY H 55 22.574 34.907 65.381 1.00 0.00 H +ATOM 4078 HA3 GLY H 55 23.280 34.967 66.771 1.00 0.00 H +ATOM 4079 N ASP H 56 22.605 31.947 66.482 1.00 0.00 N +ATOM 4080 CA ASP H 56 23.212 30.638 66.306 1.00 0.00 C +ATOM 4081 C ASP H 56 23.268 30.155 64.860 1.00 0.00 C +ATOM 4082 O ASP H 56 22.300 30.107 64.097 1.00 0.00 O +ATOM 4083 CB ASP H 56 22.508 29.542 67.104 1.00 0.00 C +ATOM 4084 CG ASP H 56 23.506 28.489 67.575 1.00 0.00 C +ATOM 4085 OD1 ASP H 56 23.946 27.642 66.807 1.00 0.00 O +ATOM 4086 OD2 ASP H 56 23.868 28.498 68.737 1.00 0.00 O +ATOM 4087 H ASP H 56 21.852 31.949 66.897 1.00 0.00 H +ATOM 4088 HA ASP H 56 24.114 30.781 66.632 1.00 0.00 H +ATOM 4089 HB2 ASP H 56 22.058 29.932 67.869 1.00 0.00 H +ATOM 4090 HB3 ASP H 56 21.825 29.124 66.556 1.00 0.00 H +ATOM 4091 N ILE H 57 24.521 29.823 64.542 1.00 0.00 N +ATOM 4092 CA ILE H 57 24.896 29.293 63.255 1.00 0.00 C +ATOM 4093 C ILE H 57 25.418 27.869 63.396 1.00 0.00 C +ATOM 4094 O ILE H 57 26.226 27.519 64.259 1.00 0.00 O +ATOM 4095 CB ILE H 57 25.965 30.218 62.644 1.00 0.00 C +ATOM 4096 CG1 ILE H 57 25.413 31.618 62.444 1.00 0.00 C +ATOM 4097 CG2 ILE H 57 26.366 29.698 61.282 1.00 0.00 C +ATOM 4098 CD1 ILE H 57 26.485 32.681 62.157 1.00 0.00 C +ATOM 4099 H ILE H 57 25.181 29.905 65.087 1.00 0.00 H +ATOM 4100 HA ILE H 57 24.123 29.260 62.669 1.00 0.00 H +ATOM 4101 HB ILE H 57 26.721 30.239 63.251 1.00 0.00 H +ATOM 4102 HG12 ILE H 57 24.781 31.604 61.709 1.00 0.00 H +ATOM 4103 HG13 ILE H 57 24.919 31.877 63.238 1.00 0.00 H +ATOM 4104 HG21 ILE H 57 27.039 30.281 60.898 1.00 0.00 H +ATOM 4105 HG22 ILE H 57 26.727 28.802 61.371 1.00 0.00 H +ATOM 4106 HG23 ILE H 57 25.589 29.676 60.702 1.00 0.00 H +ATOM 4107 HD11 ILE H 57 26.061 33.546 62.041 1.00 0.00 H +ATOM 4108 HD12 ILE H 57 27.106 32.723 62.901 1.00 0.00 H +ATOM 4109 HD13 ILE H 57 26.966 32.446 61.348 1.00 0.00 H +ATOM 4110 N LYS H 58 24.877 27.033 62.512 1.00 0.00 N +ATOM 4111 CA LYS H 58 25.335 25.662 62.334 1.00 0.00 C +ATOM 4112 C LYS H 58 25.842 25.500 60.893 1.00 0.00 C +ATOM 4113 O LYS H 58 25.262 26.057 59.957 1.00 0.00 O +ATOM 4114 CB LYS H 58 24.185 24.693 62.590 1.00 0.00 C +ATOM 4115 CG LYS H 58 23.586 24.727 63.991 1.00 0.00 C +ATOM 4116 CD LYS H 58 24.542 24.240 65.066 1.00 0.00 C +ATOM 4117 CE LYS H 58 23.765 24.145 66.367 1.00 0.00 C +ATOM 4118 NZ LYS H 58 24.586 23.592 67.427 1.00 0.00 N +ATOM 4119 H LYS H 58 24.226 27.251 61.994 1.00 0.00 H +ATOM 4120 HA LYS H 58 26.049 25.468 62.961 1.00 0.00 H +ATOM 4121 HB2 LYS H 58 23.480 24.879 61.951 1.00 0.00 H +ATOM 4122 HB3 LYS H 58 24.498 23.792 62.413 1.00 0.00 H +ATOM 4123 HG2 LYS H 58 23.313 25.635 64.197 1.00 0.00 H +ATOM 4124 HG3 LYS H 58 22.785 24.179 64.007 1.00 0.00 H +ATOM 4125 HD2 LYS H 58 24.912 23.376 64.827 1.00 0.00 H +ATOM 4126 HD3 LYS H 58 25.289 24.852 65.160 1.00 0.00 H +ATOM 4127 HE2 LYS H 58 23.450 25.026 66.624 1.00 0.00 H +ATOM 4128 HE3 LYS H 58 22.980 23.589 66.239 1.00 0.00 H +ATOM 4129 HZ1 LYS H 58 24.095 23.045 67.928 1.00 0.00 H +ATOM 4130 HZ2 LYS H 58 25.265 23.139 67.072 1.00 0.00 H +ATOM 4131 HZ3 LYS H 58 24.903 24.252 67.932 1.00 0.00 H +ATOM 4132 N TYR H 59 26.952 24.783 60.698 1.00 0.00 N +ATOM 4133 CA TYR H 59 27.494 24.524 59.371 1.00 0.00 C +ATOM 4134 C TYR H 59 27.710 23.052 59.130 1.00 0.00 C +ATOM 4135 O TYR H 59 27.886 22.236 60.034 1.00 0.00 O +ATOM 4136 CB TYR H 59 28.869 25.102 59.102 1.00 0.00 C +ATOM 4137 CG TYR H 59 28.956 26.598 59.016 1.00 0.00 C +ATOM 4138 CD1 TYR H 59 28.669 27.247 57.817 1.00 0.00 C +ATOM 4139 CD2 TYR H 59 29.306 27.315 60.156 1.00 0.00 C +ATOM 4140 CE1 TYR H 59 28.714 28.635 57.766 1.00 0.00 C +ATOM 4141 CE2 TYR H 59 29.351 28.700 60.107 1.00 0.00 C +ATOM 4142 CZ TYR H 59 29.054 29.345 58.911 1.00 0.00 C +ATOM 4143 OH TYR H 59 29.061 30.715 58.878 1.00 0.00 O +ATOM 4144 H TYR H 59 27.410 24.434 61.337 1.00 0.00 H +ATOM 4145 HA TYR H 59 26.824 24.937 58.804 1.00 0.00 H +ATOM 4146 HB2 TYR H 59 29.468 24.802 59.803 1.00 0.00 H +ATOM 4147 HB3 TYR H 59 29.198 24.729 58.269 1.00 0.00 H +ATOM 4148 HD1 TYR H 59 28.449 26.756 57.058 1.00 0.00 H +ATOM 4149 HD2 TYR H 59 29.509 26.868 60.946 1.00 0.00 H +ATOM 4150 HE1 TYR H 59 28.519 29.083 56.975 1.00 0.00 H +ATOM 4151 HE2 TYR H 59 29.577 29.191 60.864 1.00 0.00 H +ATOM 4152 HH TYR H 59 28.793 31.015 59.615 1.00 0.00 H +ATOM 4153 N ASN H 60 27.745 22.768 57.833 1.00 0.00 N +ATOM 4154 CA ASN H 60 28.157 21.480 57.324 1.00 0.00 C +ATOM 4155 C ASN H 60 29.670 21.603 57.428 1.00 0.00 C +ATOM 4156 O ASN H 60 30.230 22.648 57.083 1.00 0.00 O +ATOM 4157 CB ASN H 60 27.688 21.373 55.881 1.00 0.00 C +ATOM 4158 CG ASN H 60 28.072 20.120 55.120 1.00 0.00 C +ATOM 4159 OD1 ASN H 60 29.212 19.666 55.117 1.00 0.00 O +ATOM 4160 ND2 ASN H 60 27.098 19.535 54.446 1.00 0.00 N +ATOM 4161 H ASN H 60 27.526 23.330 57.220 1.00 0.00 H +ATOM 4162 HA ASN H 60 27.810 20.698 57.782 1.00 0.00 H +ATOM 4163 HB2 ASN H 60 26.721 21.445 55.873 1.00 0.00 H +ATOM 4164 HB3 ASN H 60 28.034 22.138 55.395 1.00 0.00 H +ATOM 4165 HD21 ASN H 60 27.257 18.821 53.993 1.00 0.00 H +ATOM 4166 HD22 ASN H 60 26.305 19.868 54.460 1.00 0.00 H +ATOM 4167 N GLU H 61 30.346 20.569 57.927 1.00 0.00 N +ATOM 4168 CA GLU H 61 31.800 20.589 58.078 1.00 0.00 C +ATOM 4169 C GLU H 61 32.574 20.905 56.798 1.00 0.00 C +ATOM 4170 O GLU H 61 33.586 21.611 56.832 1.00 0.00 O +ATOM 4171 CB GLU H 61 32.245 19.240 58.650 1.00 0.00 C +ATOM 4172 CG GLU H 61 31.680 17.987 57.958 1.00 0.00 C +ATOM 4173 CD GLU H 61 31.907 16.656 58.680 1.00 0.00 C +ATOM 4174 OE1 GLU H 61 32.222 16.641 59.876 1.00 0.00 O +ATOM 4175 OE2 GLU H 61 31.749 15.619 58.033 1.00 0.00 O +ATOM 4176 H GLU H 61 29.975 19.838 58.187 1.00 0.00 H +ATOM 4177 HA GLU H 61 32.010 21.320 58.680 1.00 0.00 H +ATOM 4178 HB2 GLU H 61 33.213 19.198 58.613 1.00 0.00 H +ATOM 4179 HB3 GLU H 61 31.995 19.209 59.587 1.00 0.00 H +ATOM 4180 HG2 GLU H 61 30.725 18.110 57.837 1.00 0.00 H +ATOM 4181 HG3 GLU H 61 32.072 17.925 57.073 1.00 0.00 H +ATOM 4182 N LYS H 62 32.030 20.432 55.662 1.00 0.00 N +ATOM 4183 CA LYS H 62 32.552 20.675 54.318 1.00 0.00 C +ATOM 4184 C LYS H 62 32.547 22.150 53.933 1.00 0.00 C +ATOM 4185 O LYS H 62 33.428 22.613 53.205 1.00 0.00 O +ATOM 4186 CB LYS H 62 31.709 19.855 53.337 1.00 0.00 C +ATOM 4187 CG LYS H 62 31.993 19.991 51.859 1.00 0.00 C +ATOM 4188 CD LYS H 62 31.190 18.948 51.094 1.00 0.00 C +ATOM 4189 CE LYS H 62 31.475 19.062 49.589 1.00 0.00 C +ATOM 4190 NZ LYS H 62 30.819 17.993 48.858 1.00 0.00 N +ATOM 4191 H LYS H 62 31.322 19.944 55.661 1.00 0.00 H +ATOM 4192 HA LYS H 62 33.483 20.403 54.291 1.00 0.00 H +ATOM 4193 HB2 LYS H 62 31.808 18.919 53.572 1.00 0.00 H +ATOM 4194 HB3 LYS H 62 30.778 20.087 53.482 1.00 0.00 H +ATOM 4195 HG2 LYS H 62 31.759 20.882 51.555 1.00 0.00 H +ATOM 4196 HG3 LYS H 62 32.941 19.873 51.689 1.00 0.00 H +ATOM 4197 HD2 LYS H 62 31.419 18.059 51.407 1.00 0.00 H +ATOM 4198 HD3 LYS H 62 30.243 19.072 51.261 1.00 0.00 H +ATOM 4199 HE2 LYS H 62 31.166 19.921 49.261 1.00 0.00 H +ATOM 4200 HE3 LYS H 62 32.432 19.027 49.433 1.00 0.00 H +ATOM 4201 HZ1 LYS H 62 31.336 17.735 48.181 1.00 0.00 H +ATOM 4202 HZ2 LYS H 62 30.678 17.304 49.403 1.00 0.00 H +ATOM 4203 HZ3 LYS H 62 30.040 18.284 48.541 1.00 0.00 H +ATOM 4204 N PHE H 63 31.552 22.882 54.449 1.00 0.00 N +ATOM 4205 CA PHE H 63 31.385 24.296 54.163 1.00 0.00 C +ATOM 4206 C PHE H 63 31.906 25.273 55.202 1.00 0.00 C +ATOM 4207 O PHE H 63 31.830 26.483 54.970 1.00 0.00 O +ATOM 4208 CB PHE H 63 29.912 24.589 53.927 1.00 0.00 C +ATOM 4209 CG PHE H 63 29.472 23.981 52.612 1.00 0.00 C +ATOM 4210 CD1 PHE H 63 29.778 24.644 51.414 1.00 0.00 C +ATOM 4211 CD2 PHE H 63 28.803 22.750 52.605 1.00 0.00 C +ATOM 4212 CE1 PHE H 63 29.413 24.059 50.196 1.00 0.00 C +ATOM 4213 CE2 PHE H 63 28.442 22.175 51.385 1.00 0.00 C +ATOM 4214 CZ PHE H 63 28.747 22.825 50.182 1.00 0.00 C +ATOM 4215 H PHE H 63 30.955 22.561 54.978 1.00 0.00 H +ATOM 4216 HA PHE H 63 31.937 24.444 53.379 1.00 0.00 H +ATOM 4217 HB2 PHE H 63 29.381 24.227 54.654 1.00 0.00 H +ATOM 4218 HB3 PHE H 63 29.762 25.547 53.916 1.00 0.00 H +ATOM 4219 HD1 PHE H 63 30.218 25.463 51.429 1.00 0.00 H +ATOM 4220 HD2 PHE H 63 28.601 22.320 53.405 1.00 0.00 H +ATOM 4221 HE1 PHE H 63 29.612 24.489 49.396 1.00 0.00 H +ATOM 4222 HE2 PHE H 63 27.998 21.358 51.371 1.00 0.00 H +ATOM 4223 HZ PHE H 63 28.507 22.437 49.372 1.00 0.00 H +ATOM 4224 N LYS H 64 32.438 24.790 56.344 1.00 0.00 N +ATOM 4225 CA LYS H 64 33.015 25.668 57.359 1.00 0.00 C +ATOM 4226 C LYS H 64 34.241 26.350 56.779 1.00 0.00 C +ATOM 4227 O LYS H 64 35.159 25.682 56.299 1.00 0.00 O +ATOM 4228 CB LYS H 64 33.442 24.885 58.601 1.00 0.00 C +ATOM 4229 CG LYS H 64 32.349 24.659 59.636 1.00 0.00 C +ATOM 4230 CD LYS H 64 32.844 23.848 60.831 1.00 0.00 C +ATOM 4231 CE LYS H 64 31.680 23.553 61.775 1.00 0.00 C +ATOM 4232 NZ LYS H 64 32.133 22.843 62.957 1.00 0.00 N +ATOM 4233 H LYS H 64 32.470 23.953 56.541 1.00 0.00 H +ATOM 4234 HA LYS H 64 32.340 26.315 57.617 1.00 0.00 H +ATOM 4235 HB2 LYS H 64 33.784 24.022 58.319 1.00 0.00 H +ATOM 4236 HB3 LYS H 64 34.176 25.356 59.025 1.00 0.00 H +ATOM 4237 HG2 LYS H 64 32.016 25.516 59.945 1.00 0.00 H +ATOM 4238 HG3 LYS H 64 31.603 24.198 59.221 1.00 0.00 H +ATOM 4239 HD2 LYS H 64 33.242 23.018 60.526 1.00 0.00 H +ATOM 4240 HD3 LYS H 64 33.536 24.339 61.301 1.00 0.00 H +ATOM 4241 HE2 LYS H 64 31.253 24.384 62.037 1.00 0.00 H +ATOM 4242 HE3 LYS H 64 31.011 23.024 61.313 1.00 0.00 H +ATOM 4243 HZ1 LYS H 64 31.762 23.204 63.681 1.00 0.00 H +ATOM 4244 HZ2 LYS H 64 31.896 21.987 62.898 1.00 0.00 H +ATOM 4245 HZ3 LYS H 64 33.019 22.902 63.018 1.00 0.00 H +ATOM 4246 N GLY H 65 34.230 27.688 56.748 1.00 0.00 N +ATOM 4247 CA GLY H 65 35.351 28.446 56.199 1.00 0.00 C +ATOM 4248 C GLY H 65 35.125 28.825 54.737 1.00 0.00 C +ATOM 4249 O GLY H 65 35.670 29.807 54.227 1.00 0.00 O +ATOM 4250 H GLY H 65 33.582 28.171 57.041 1.00 0.00 H +ATOM 4251 HA2 GLY H 65 35.484 29.251 56.724 1.00 0.00 H +ATOM 4252 HA3 GLY H 65 36.163 27.921 56.274 1.00 0.00 H +ATOM 4253 N LYS H 66 34.323 27.985 54.072 1.00 0.00 N +ATOM 4254 CA LYS H 66 33.875 28.159 52.704 1.00 0.00 C +ATOM 4255 C LYS H 66 32.710 29.140 52.632 1.00 0.00 C +ATOM 4256 O LYS H 66 32.682 30.041 51.795 1.00 0.00 O +ATOM 4257 CB LYS H 66 33.441 26.809 52.165 1.00 0.00 C +ATOM 4258 CG LYS H 66 33.067 26.817 50.696 1.00 0.00 C +ATOM 4259 CD LYS H 66 34.368 27.022 49.966 1.00 0.00 C +ATOM 4260 CE LYS H 66 34.047 27.420 48.573 1.00 0.00 C +ATOM 4261 NZ LYS H 66 35.285 27.653 47.863 1.00 0.00 N +ATOM 4262 H LYS H 66 34.016 27.267 54.432 1.00 0.00 H +ATOM 4263 HA LYS H 66 34.603 28.519 52.173 1.00 0.00 H +ATOM 4264 HB2 LYS H 66 34.159 26.171 52.302 1.00 0.00 H +ATOM 4265 HB3 LYS H 66 32.681 26.496 52.680 1.00 0.00 H +ATOM 4266 HG2 LYS H 66 32.646 25.983 50.436 1.00 0.00 H +ATOM 4267 HG3 LYS H 66 32.437 27.527 50.498 1.00 0.00 H +ATOM 4268 HD2 LYS H 66 34.898 27.707 50.402 1.00 0.00 H +ATOM 4269 HD3 LYS H 66 34.895 26.208 49.974 1.00 0.00 H +ATOM 4270 HE2 LYS H 66 33.533 26.724 48.134 1.00 0.00 H +ATOM 4271 HE3 LYS H 66 33.501 28.222 48.569 1.00 0.00 H +ATOM 4272 HZ1 LYS H 66 35.396 28.527 47.739 1.00 0.00 H +ATOM 4273 HZ2 LYS H 66 35.965 27.333 48.339 1.00 0.00 H +ATOM 4274 HZ3 LYS H 66 35.257 27.243 47.074 1.00 0.00 H +ATOM 4275 N ALA H 67 31.748 28.954 53.540 1.00 0.00 N +ATOM 4276 CA ALA H 67 30.545 29.765 53.596 1.00 0.00 C +ATOM 4277 C ALA H 67 30.457 30.538 54.900 1.00 0.00 C +ATOM 4278 O ALA H 67 30.868 30.011 55.930 1.00 0.00 O +ATOM 4279 CB ALA H 67 29.330 28.860 53.461 1.00 0.00 C +ATOM 4280 H ALA H 67 31.783 28.344 54.145 1.00 0.00 H +ATOM 4281 HA ALA H 67 30.573 30.406 52.869 1.00 0.00 H +ATOM 4282 HB1 ALA H 67 28.522 29.395 53.498 1.00 0.00 H +ATOM 4283 HB2 ALA H 67 29.368 28.391 52.613 1.00 0.00 H +ATOM 4284 HB3 ALA H 67 29.324 28.216 54.186 1.00 0.00 H +ATOM 4285 N THR H 68 29.969 31.786 54.917 1.00 0.00 N +ATOM 4286 CA THR H 68 29.823 32.540 56.160 1.00 0.00 C +ATOM 4287 C THR H 68 28.407 33.083 56.251 1.00 0.00 C +ATOM 4288 O THR H 68 28.025 33.957 55.473 1.00 0.00 O +ATOM 4289 CB THR H 68 30.825 33.716 56.220 1.00 0.00 C +ATOM 4290 OG1 THR H 68 32.105 33.107 56.213 1.00 0.00 O +ATOM 4291 CG2 THR H 68 30.663 34.627 57.429 1.00 0.00 C +ATOM 4292 H THR H 68 29.717 32.211 54.213 1.00 0.00 H +ATOM 4293 HA THR H 68 30.005 31.945 56.904 1.00 0.00 H +ATOM 4294 HB THR H 68 30.676 34.310 55.467 1.00 0.00 H +ATOM 4295 HG1 THR H 68 32.018 32.272 56.229 1.00 0.00 H +ATOM 4296 HG21 THR H 68 31.325 35.335 57.392 1.00 0.00 H +ATOM 4297 HG22 THR H 68 29.774 35.016 57.425 1.00 0.00 H +ATOM 4298 HG23 THR H 68 30.786 34.112 58.242 1.00 0.00 H +ATOM 4299 N LEU H 69 27.605 32.603 57.209 1.00 0.00 N +ATOM 4300 CA LEU H 69 26.230 33.045 57.298 1.00 0.00 C +ATOM 4301 C LEU H 69 26.079 34.193 58.258 1.00 0.00 C +ATOM 4302 O LEU H 69 26.694 34.286 59.313 1.00 0.00 O +ATOM 4303 CB LEU H 69 25.362 31.860 57.700 1.00 0.00 C +ATOM 4304 CG LEU H 69 25.597 30.604 56.850 1.00 0.00 C +ATOM 4305 CD1 LEU H 69 24.626 29.524 57.257 1.00 0.00 C +ATOM 4306 CD2 LEU H 69 25.420 30.920 55.385 1.00 0.00 C +ATOM 4307 H LEU H 69 27.843 32.029 57.804 1.00 0.00 H +ATOM 4308 HA LEU H 69 25.942 33.375 56.432 1.00 0.00 H +ATOM 4309 HB2 LEU H 69 25.531 31.647 58.631 1.00 0.00 H +ATOM 4310 HB3 LEU H 69 24.429 32.116 57.633 1.00 0.00 H +ATOM 4311 HG LEU H 69 26.505 30.294 56.996 1.00 0.00 H +ATOM 4312 HD11 LEU H 69 24.778 28.732 56.718 1.00 0.00 H +ATOM 4313 HD12 LEU H 69 24.757 29.307 58.193 1.00 0.00 H +ATOM 4314 HD13 LEU H 69 23.718 29.837 57.122 1.00 0.00 H +ATOM 4315 HD21 LEU H 69 25.571 30.118 54.860 1.00 0.00 H +ATOM 4316 HD22 LEU H 69 24.518 31.242 55.230 1.00 0.00 H +ATOM 4317 HD23 LEU H 69 26.057 31.603 55.122 1.00 0.00 H +ATOM 4318 N THR H 70 25.287 35.123 57.767 1.00 0.00 N +ATOM 4319 CA THR H 70 24.947 36.362 58.439 1.00 0.00 C +ATOM 4320 C THR H 70 23.432 36.521 58.283 1.00 0.00 C +ATOM 4321 O THR H 70 22.750 35.801 57.541 1.00 0.00 O +ATOM 4322 CB THR H 70 25.766 37.510 57.754 1.00 0.00 C +ATOM 4323 OG1 THR H 70 27.025 37.429 58.407 1.00 0.00 O +ATOM 4324 CG2 THR H 70 25.222 38.933 57.848 1.00 0.00 C +ATOM 4325 H THR H 70 24.914 35.048 56.996 1.00 0.00 H +ATOM 4326 HA THR H 70 25.166 36.379 59.384 1.00 0.00 H +ATOM 4327 HB THR H 70 25.759 37.367 56.795 1.00 0.00 H +ATOM 4328 HG1 THR H 70 27.122 36.662 58.734 1.00 0.00 H +ATOM 4329 HG21 THR H 70 25.821 39.540 57.386 1.00 0.00 H +ATOM 4330 HG22 THR H 70 24.344 38.972 57.438 1.00 0.00 H +ATOM 4331 HG23 THR H 70 25.155 39.193 58.780 1.00 0.00 H +ATOM 4332 N ALA H 71 22.918 37.432 59.101 1.00 0.00 N +ATOM 4333 CA ALA H 71 21.528 37.834 59.096 1.00 0.00 C +ATOM 4334 C ALA H 71 21.516 39.266 59.598 1.00 0.00 C +ATOM 4335 O ALA H 71 22.341 39.689 60.417 1.00 0.00 O +ATOM 4336 CB ALA H 71 20.701 36.984 60.044 1.00 0.00 C +ATOM 4337 H ALA H 71 23.388 37.844 59.692 1.00 0.00 H +ATOM 4338 HA ALA H 71 21.150 37.736 58.208 1.00 0.00 H +ATOM 4339 HB1 ALA H 71 19.777 37.277 60.019 1.00 0.00 H +ATOM 4340 HB2 ALA H 71 20.753 36.054 59.774 1.00 0.00 H +ATOM 4341 HB3 ALA H 71 21.045 37.078 60.946 1.00 0.00 H +ATOM 4342 N ASP H 72 20.570 40.035 59.081 1.00 0.00 N +ATOM 4343 CA ASP H 72 20.448 41.422 59.462 1.00 0.00 C +ATOM 4344 C ASP H 72 18.988 41.580 59.835 1.00 0.00 C +ATOM 4345 O ASP H 72 18.111 41.621 58.969 1.00 0.00 O +ATOM 4346 CB ASP H 72 20.839 42.287 58.269 1.00 0.00 C +ATOM 4347 CG ASP H 72 21.001 43.755 58.615 1.00 0.00 C +ATOM 4348 OD1 ASP H 72 22.078 44.146 59.057 1.00 0.00 O +ATOM 4349 OD2 ASP H 72 20.050 44.505 58.436 1.00 0.00 O +ATOM 4350 H ASP H 72 19.989 39.768 58.506 1.00 0.00 H +ATOM 4351 HA ASP H 72 21.021 41.688 60.198 1.00 0.00 H +ATOM 4352 HB2 ASP H 72 21.671 41.956 57.897 1.00 0.00 H +ATOM 4353 HB3 ASP H 72 20.164 42.197 57.578 1.00 0.00 H +ATOM 4354 N LYS H 73 18.741 41.611 61.150 1.00 0.00 N +ATOM 4355 CA LYS H 73 17.395 41.743 61.690 1.00 0.00 C +ATOM 4356 C LYS H 73 16.696 43.011 61.218 1.00 0.00 C +ATOM 4357 O LYS H 73 15.519 42.945 60.854 1.00 0.00 O +ATOM 4358 CB LYS H 73 17.415 41.776 63.208 1.00 0.00 C +ATOM 4359 CG LYS H 73 18.065 40.612 63.929 1.00 0.00 C +ATOM 4360 CD LYS H 73 18.124 41.048 65.385 1.00 0.00 C +ATOM 4361 CE LYS H 73 18.926 40.093 66.251 1.00 0.00 C +ATOM 4362 NZ LYS H 73 19.066 40.626 67.593 1.00 0.00 N +ATOM 4363 H LYS H 73 19.355 41.556 61.750 1.00 0.00 H +ATOM 4364 HA LYS H 73 16.910 40.968 61.366 1.00 0.00 H +ATOM 4365 HB2 LYS H 73 17.868 42.588 63.483 1.00 0.00 H +ATOM 4366 HB3 LYS H 73 16.498 41.844 63.517 1.00 0.00 H +ATOM 4367 HG2 LYS H 73 17.547 39.799 63.825 1.00 0.00 H +ATOM 4368 HG3 LYS H 73 18.951 40.430 63.579 1.00 0.00 H +ATOM 4369 HD2 LYS H 73 18.516 41.934 65.438 1.00 0.00 H +ATOM 4370 HD3 LYS H 73 17.222 41.116 65.735 1.00 0.00 H +ATOM 4371 HE2 LYS H 73 18.486 39.229 66.284 1.00 0.00 H +ATOM 4372 HE3 LYS H 73 19.802 39.950 65.860 1.00 0.00 H +ATOM 4373 HZ1 LYS H 73 19.852 40.379 67.930 1.00 0.00 H +ATOM 4374 HZ2 LYS H 73 19.022 41.514 67.566 1.00 0.00 H +ATOM 4375 HZ3 LYS H 73 18.411 40.312 68.107 1.00 0.00 H +ATOM 4376 N SER H 74 17.429 44.145 61.177 1.00 0.00 N +ATOM 4377 CA SER H 74 16.879 45.437 60.755 1.00 0.00 C +ATOM 4378 C SER H 74 16.299 45.458 59.347 1.00 0.00 C +ATOM 4379 O SER H 74 15.341 46.185 59.085 1.00 0.00 O +ATOM 4380 CB SER H 74 17.948 46.553 60.865 1.00 0.00 C +ATOM 4381 OG SER H 74 19.236 46.318 60.310 1.00 0.00 O +ATOM 4382 H SER H 74 18.260 44.177 61.395 1.00 0.00 H +ATOM 4383 HA SER H 74 16.141 45.596 61.365 1.00 0.00 H +ATOM 4384 HB2 SER H 74 17.587 47.349 60.445 1.00 0.00 H +ATOM 4385 HB3 SER H 74 18.065 46.757 61.806 1.00 0.00 H +ATOM 4386 HG SER H 74 19.265 45.543 59.987 1.00 0.00 H +ATOM 4387 N SER H 75 16.836 44.610 58.462 1.00 0.00 N +ATOM 4388 CA SER H 75 16.356 44.502 57.093 1.00 0.00 C +ATOM 4389 C SER H 75 15.715 43.159 56.770 1.00 0.00 C +ATOM 4390 O SER H 75 15.344 42.950 55.615 1.00 0.00 O +ATOM 4391 CB SER H 75 17.513 44.747 56.117 1.00 0.00 C +ATOM 4392 OG SER H 75 18.538 43.758 56.178 1.00 0.00 O +ATOM 4393 H SER H 75 17.490 44.083 58.646 1.00 0.00 H +ATOM 4394 HA SER H 75 15.665 45.176 56.997 1.00 0.00 H +ATOM 4395 HB2 SER H 75 17.161 44.780 55.214 1.00 0.00 H +ATOM 4396 HB3 SER H 75 17.902 45.616 56.302 1.00 0.00 H +ATOM 4397 HG SER H 75 18.231 43.019 55.922 1.00 0.00 H +ATOM 4398 N SER H 76 15.558 42.245 57.747 1.00 0.00 N +ATOM 4399 CA SER H 76 15.012 40.898 57.545 1.00 0.00 C +ATOM 4400 C SER H 76 15.700 40.135 56.402 1.00 0.00 C +ATOM 4401 O SER H 76 15.048 39.579 55.514 1.00 0.00 O +ATOM 4402 CB SER H 76 13.495 40.975 57.271 1.00 0.00 C +ATOM 4403 OG SER H 76 12.728 41.442 58.367 1.00 0.00 O +ATOM 4404 H SER H 76 15.774 42.402 58.565 1.00 0.00 H +ATOM 4405 HA SER H 76 15.182 40.406 58.363 1.00 0.00 H +ATOM 4406 HB2 SER H 76 13.343 41.559 56.511 1.00 0.00 H +ATOM 4407 HB3 SER H 76 13.177 40.094 57.019 1.00 0.00 H +ATOM 4408 HG SER H 76 11.916 41.461 58.153 1.00 0.00 H +ATOM 4409 N THR H 77 17.043 40.100 56.402 1.00 0.00 N +ATOM 4410 CA THR H 77 17.790 39.478 55.316 1.00 0.00 C +ATOM 4411 C THR H 77 18.967 38.623 55.752 1.00 0.00 C +ATOM 4412 O THR H 77 19.917 39.098 56.375 1.00 0.00 O +ATOM 4413 CB THR H 77 18.306 40.563 54.353 1.00 0.00 C +ATOM 4414 OG1 THR H 77 17.161 41.282 53.923 1.00 0.00 O +ATOM 4415 CG2 THR H 77 19.033 40.007 53.128 1.00 0.00 C +ATOM 4416 H THR H 77 17.533 40.433 57.026 1.00 0.00 H +ATOM 4417 HA THR H 77 17.160 38.878 54.887 1.00 0.00 H +ATOM 4418 HB THR H 77 18.956 41.111 54.820 1.00 0.00 H +ATOM 4419 HG1 THR H 77 16.869 41.749 54.557 1.00 0.00 H +ATOM 4420 HG21 THR H 77 19.330 40.741 52.567 1.00 0.00 H +ATOM 4421 HG22 THR H 77 19.801 39.489 53.415 1.00 0.00 H +ATOM 4422 HG23 THR H 77 18.430 39.439 52.624 1.00 0.00 H +ATOM 4423 N ALA H 78 18.903 37.348 55.372 1.00 0.00 N +ATOM 4424 CA ALA H 78 19.997 36.423 55.608 1.00 0.00 C +ATOM 4425 C ALA H 78 20.983 36.479 54.456 1.00 0.00 C +ATOM 4426 O ALA H 78 20.595 36.636 53.302 1.00 0.00 O +ATOM 4427 CB ALA H 78 19.496 34.996 55.711 1.00 0.00 C +ATOM 4428 H ALA H 78 18.225 37.001 54.972 1.00 0.00 H +ATOM 4429 HA ALA H 78 20.420 36.684 56.441 1.00 0.00 H +ATOM 4430 HB1 ALA H 78 20.245 34.400 55.868 1.00 0.00 H +ATOM 4431 HB2 ALA H 78 18.868 34.926 56.447 1.00 0.00 H +ATOM 4432 HB3 ALA H 78 19.054 34.748 54.884 1.00 0.00 H +ATOM 4433 N TYR H 79 22.273 36.390 54.765 1.00 0.00 N +ATOM 4434 CA TYR H 79 23.317 36.394 53.762 1.00 0.00 C +ATOM 4435 C TYR H 79 24.196 35.181 53.910 1.00 0.00 C +ATOM 4436 O TYR H 79 24.324 34.566 54.965 1.00 0.00 O +ATOM 4437 CB TYR H 79 24.260 37.583 53.861 1.00 0.00 C +ATOM 4438 CG TYR H 79 23.582 38.926 53.723 1.00 0.00 C +ATOM 4439 CD1 TYR H 79 23.048 39.536 54.867 1.00 0.00 C +ATOM 4440 CD2 TYR H 79 23.500 39.538 52.471 1.00 0.00 C +ATOM 4441 CE1 TYR H 79 22.419 40.775 54.756 1.00 0.00 C +ATOM 4442 CE2 TYR H 79 22.872 40.779 52.368 1.00 0.00 C +ATOM 4443 CZ TYR H 79 22.336 41.392 53.506 1.00 0.00 C +ATOM 4444 OH TYR H 79 21.712 42.622 53.396 1.00 0.00 O +ATOM 4445 H TYR H 79 22.564 36.325 55.572 1.00 0.00 H +ATOM 4446 HA TYR H 79 22.841 36.420 52.917 1.00 0.00 H +ATOM 4447 HB2 TYR H 79 24.717 37.550 54.716 1.00 0.00 H +ATOM 4448 HB3 TYR H 79 24.939 37.503 53.173 1.00 0.00 H +ATOM 4449 HD1 TYR H 79 23.113 39.117 55.695 1.00 0.00 H +ATOM 4450 HD2 TYR H 79 23.858 39.125 51.718 1.00 0.00 H +ATOM 4451 HE1 TYR H 79 22.058 41.187 55.508 1.00 0.00 H +ATOM 4452 HE2 TYR H 79 22.809 41.200 51.541 1.00 0.00 H +ATOM 4453 HH TYR H 79 20.972 42.527 53.010 1.00 0.00 H +ATOM 4454 N MET H 80 24.789 34.865 52.772 1.00 0.00 N +ATOM 4455 CA MET H 80 25.792 33.838 52.704 1.00 0.00 C +ATOM 4456 C MET H 80 26.914 34.418 51.882 1.00 0.00 C +ATOM 4457 O MET H 80 26.717 34.950 50.791 1.00 0.00 O +ATOM 4458 CB MET H 80 25.273 32.584 52.022 1.00 0.00 C +ATOM 4459 CG MET H 80 26.384 31.556 51.847 1.00 0.00 C +ATOM 4460 SD MET H 80 25.777 29.956 51.286 1.00 0.00 S +ATOM 4461 CE MET H 80 25.291 30.441 49.650 1.00 0.00 C +ATOM 4462 H MET H 80 24.617 35.244 52.019 1.00 0.00 H +ATOM 4463 HA MET H 80 26.070 33.580 53.597 1.00 0.00 H +ATOM 4464 HB2 MET H 80 24.553 32.201 52.547 1.00 0.00 H +ATOM 4465 HB3 MET H 80 24.901 32.813 51.156 1.00 0.00 H +ATOM 4466 HG2 MET H 80 27.032 31.893 51.209 1.00 0.00 H +ATOM 4467 HG3 MET H 80 26.849 31.443 52.691 1.00 0.00 H +ATOM 4468 HE1 MET H 80 24.926 29.675 49.180 1.00 0.00 H +ATOM 4469 HE2 MET H 80 24.618 31.137 49.705 1.00 0.00 H +ATOM 4470 HE3 MET H 80 26.064 30.777 49.169 1.00 0.00 H +ATOM 4471 N GLN H 81 28.098 34.332 52.461 1.00 0.00 N +ATOM 4472 CA GLN H 81 29.288 34.720 51.751 1.00 0.00 C +ATOM 4473 C GLN H 81 30.004 33.437 51.349 1.00 0.00 C +ATOM 4474 O GLN H 81 30.092 32.502 52.144 1.00 0.00 O +ATOM 4475 CB GLN H 81 30.142 35.563 52.663 1.00 0.00 C +ATOM 4476 CG GLN H 81 31.414 36.077 52.004 1.00 0.00 C +ATOM 4477 CD GLN H 81 32.135 37.115 52.843 1.00 0.00 C +ATOM 4478 OE1 GLN H 81 31.550 37.794 53.687 1.00 0.00 O +ATOM 4479 NE2 GLN H 81 33.428 37.289 52.614 1.00 0.00 N +ATOM 4480 H GLN H 81 28.229 34.051 53.263 1.00 0.00 H +ATOM 4481 HA GLN H 81 29.089 35.244 50.959 1.00 0.00 H +ATOM 4482 HB2 GLN H 81 29.620 36.319 52.975 1.00 0.00 H +ATOM 4483 HB3 GLN H 81 30.380 35.041 53.445 1.00 0.00 H +ATOM 4484 HG2 GLN H 81 32.011 35.331 51.838 1.00 0.00 H +ATOM 4485 HG3 GLN H 81 31.193 36.462 51.141 1.00 0.00 H +ATOM 4486 HE21 GLN H 81 33.828 36.810 52.022 1.00 0.00 H +ATOM 4487 HE22 GLN H 81 33.867 37.881 53.057 1.00 0.00 H +ATOM 4488 N LEU H 82 30.453 33.327 50.094 1.00 0.00 N +ATOM 4489 CA LEU H 82 31.239 32.179 49.670 1.00 0.00 C +ATOM 4490 C LEU H 82 32.604 32.678 49.229 1.00 0.00 C +ATOM 4491 O LEU H 82 32.742 33.668 48.507 1.00 0.00 O +ATOM 4492 CB LEU H 82 30.540 31.450 48.538 1.00 0.00 C +ATOM 4493 CG LEU H 82 29.371 30.570 48.958 1.00 0.00 C +ATOM 4494 CD1 LEU H 82 28.631 30.085 47.726 1.00 0.00 C +ATOM 4495 CD2 LEU H 82 29.881 29.377 49.740 1.00 0.00 C +ATOM 4496 H LEU H 82 30.310 33.910 49.478 1.00 0.00 H +ATOM 4497 HA LEU H 82 31.340 31.552 50.403 1.00 0.00 H +ATOM 4498 HB2 LEU H 82 30.219 32.106 47.899 1.00 0.00 H +ATOM 4499 HB3 LEU H 82 31.191 30.899 48.076 1.00 0.00 H +ATOM 4500 HG LEU H 82 28.769 31.087 49.516 1.00 0.00 H +ATOM 4501 HD11 LEU H 82 27.887 29.524 47.995 1.00 0.00 H +ATOM 4502 HD12 LEU H 82 28.298 30.847 47.228 1.00 0.00 H +ATOM 4503 HD13 LEU H 82 29.235 29.573 47.166 1.00 0.00 H +ATOM 4504 HD21 LEU H 82 29.133 28.820 50.005 1.00 0.00 H +ATOM 4505 HD22 LEU H 82 30.487 28.861 49.185 1.00 0.00 H +ATOM 4506 HD23 LEU H 82 30.350 29.685 50.531 1.00 0.00 H +ATOM 4507 N ASN H 82A 33.622 31.940 49.683 1.00 0.00 N +ATOM 4508 CA ASN H 82A 35.012 32.373 49.567 1.00 0.00 C +ATOM 4509 C ASN H 82A 35.893 31.464 48.706 1.00 0.00 C +ATOM 4510 O ASN H 82A 35.518 30.310 48.487 1.00 0.00 O +ATOM 4511 CB ASN H 82A 35.569 32.481 50.997 1.00 0.00 C +ATOM 4512 CG ASN H 82A 34.664 33.266 51.955 1.00 0.00 C +ATOM 4513 OD1 ASN H 82A 34.179 32.746 52.964 1.00 0.00 O +ATOM 4514 ND2 ASN H 82A 34.376 34.529 51.640 1.00 0.00 N +ATOM 4515 H ASN H 82A 33.523 31.176 50.066 1.00 0.00 H +ATOM 4516 HA ASN H 82A 35.027 33.225 49.103 1.00 0.00 H +ATOM 4517 HB2 ASN H 82A 35.704 31.588 51.351 1.00 0.00 H +ATOM 4518 HB3 ASN H 82A 36.440 32.908 50.965 1.00 0.00 H +ATOM 4519 HD21 ASN H 82A 33.849 34.988 52.141 1.00 0.00 H +ATOM 4520 HD22 ASN H 82A 34.717 34.885 50.936 1.00 0.00 H +ATOM 4521 N SER H 82B 37.056 31.971 48.224 1.00 0.00 N +ATOM 4522 CA SER H 82B 38.017 31.252 47.378 1.00 0.00 C +ATOM 4523 C SER H 82B 37.361 30.361 46.337 1.00 0.00 C +ATOM 4524 O SER H 82B 37.461 29.126 46.337 1.00 0.00 O +ATOM 4525 CB SER H 82B 38.944 30.405 48.246 1.00 0.00 C +ATOM 4526 OG SER H 82B 39.826 31.237 48.980 1.00 0.00 O +ATOM 4527 H SER H 82B 37.306 32.776 48.394 1.00 0.00 H +ATOM 4528 HA SER H 82B 38.516 31.932 46.899 1.00 0.00 H +ATOM 4529 HB2 SER H 82B 38.420 29.861 48.855 1.00 0.00 H +ATOM 4530 HB3 SER H 82B 39.453 29.796 47.688 1.00 0.00 H +ATOM 4531 HG SER H 82B 40.330 30.761 49.455 1.00 0.00 H +ATOM 4532 N LEU H 82C 36.644 31.055 45.456 1.00 0.00 N +ATOM 4533 CA LEU H 82C 35.809 30.353 44.510 1.00 0.00 C +ATOM 4534 C LEU H 82C 36.498 29.572 43.402 1.00 0.00 C +ATOM 4535 O LEU H 82C 37.450 29.971 42.743 1.00 0.00 O +ATOM 4536 CB LEU H 82C 34.813 31.363 43.924 1.00 0.00 C +ATOM 4537 CG LEU H 82C 33.791 31.987 44.881 1.00 0.00 C +ATOM 4538 CD1 LEU H 82C 33.020 33.029 44.112 1.00 0.00 C +ATOM 4539 CD2 LEU H 82C 32.841 30.948 45.463 1.00 0.00 C +ATOM 4540 H LEU H 82C 36.631 31.913 45.395 1.00 0.00 H +ATOM 4541 HA LEU H 82C 35.381 29.647 45.020 1.00 0.00 H +ATOM 4542 HB2 LEU H 82C 35.321 32.083 43.518 1.00 0.00 H +ATOM 4543 HB3 LEU H 82C 34.325 30.923 43.211 1.00 0.00 H +ATOM 4544 HG LEU H 82C 34.259 32.384 45.632 1.00 0.00 H +ATOM 4545 HD11 LEU H 82C 32.364 33.442 44.695 1.00 0.00 H +ATOM 4546 HD12 LEU H 82C 33.631 33.707 43.783 1.00 0.00 H +ATOM 4547 HD13 LEU H 82C 32.568 32.610 43.363 1.00 0.00 H +ATOM 4548 HD21 LEU H 82C 32.213 31.383 46.061 1.00 0.00 H +ATOM 4549 HD22 LEU H 82C 32.355 30.515 44.744 1.00 0.00 H +ATOM 4550 HD23 LEU H 82C 33.349 30.284 45.955 1.00 0.00 H +ATOM 4551 N THR H 83 36.032 28.338 43.317 1.00 0.00 N +ATOM 4552 CA THR H 83 36.453 27.424 42.290 1.00 0.00 C +ATOM 4553 C THR H 83 35.175 27.077 41.533 1.00 0.00 C +ATOM 4554 O THR H 83 34.053 27.405 41.945 1.00 0.00 O +ATOM 4555 CB THR H 83 37.084 26.147 42.896 1.00 0.00 C +ATOM 4556 OG1 THR H 83 36.052 25.472 43.590 1.00 0.00 O +ATOM 4557 CG2 THR H 83 38.221 26.429 43.873 1.00 0.00 C +ATOM 4558 H THR H 83 35.455 28.009 43.864 1.00 0.00 H +ATOM 4559 HA THR H 83 37.132 27.815 41.718 1.00 0.00 H +ATOM 4560 HB THR H 83 37.467 25.626 42.173 1.00 0.00 H +ATOM 4561 HG1 THR H 83 36.380 25.045 44.235 1.00 0.00 H +ATOM 4562 HG21 THR H 83 38.570 25.591 44.214 1.00 0.00 H +ATOM 4563 HG22 THR H 83 38.928 26.911 43.417 1.00 0.00 H +ATOM 4564 HG23 THR H 83 37.889 26.964 44.610 1.00 0.00 H +ATOM 4565 N SER H 84 35.362 26.374 40.415 1.00 0.00 N +ATOM 4566 CA SER H 84 34.264 25.973 39.558 1.00 0.00 C +ATOM 4567 C SER H 84 33.350 24.944 40.200 1.00 0.00 C +ATOM 4568 O SER H 84 32.223 24.780 39.730 1.00 0.00 O +ATOM 4569 CB SER H 84 34.823 25.420 38.257 1.00 0.00 C +ATOM 4570 OG SER H 84 35.594 24.249 38.487 1.00 0.00 O +ATOM 4571 H SER H 84 36.135 26.119 40.137 1.00 0.00 H +ATOM 4572 HA SER H 84 33.724 26.762 39.395 1.00 0.00 H +ATOM 4573 HB2 SER H 84 34.095 25.217 37.649 1.00 0.00 H +ATOM 4574 HB3 SER H 84 35.373 26.093 37.826 1.00 0.00 H +ATOM 4575 HG SER H 84 35.891 23.961 37.756 1.00 0.00 H +ATOM 4576 N GLU H 85 33.792 24.243 41.262 1.00 0.00 N +ATOM 4577 CA GLU H 85 32.913 23.302 41.953 1.00 0.00 C +ATOM 4578 C GLU H 85 31.835 24.081 42.701 1.00 0.00 C +ATOM 4579 O GLU H 85 30.764 23.535 42.965 1.00 0.00 O +ATOM 4580 CB GLU H 85 33.601 22.423 43.015 1.00 0.00 C +ATOM 4581 CG GLU H 85 35.099 22.514 43.312 1.00 0.00 C +ATOM 4582 CD GLU H 85 36.089 21.895 42.321 1.00 0.00 C +ATOM 4583 OE1 GLU H 85 35.678 21.264 41.341 1.00 0.00 O +ATOM 4584 OE2 GLU H 85 37.292 22.045 42.549 1.00 0.00 O +ATOM 4585 H GLU H 85 34.586 24.302 41.587 1.00 0.00 H +ATOM 4586 HA GLU H 85 32.574 22.723 41.252 1.00 0.00 H +ATOM 4587 HB2 GLU H 85 33.141 22.589 43.853 1.00 0.00 H +ATOM 4588 HB3 GLU H 85 33.422 21.501 42.771 1.00 0.00 H +ATOM 4589 HG2 GLU H 85 35.323 23.453 43.403 1.00 0.00 H +ATOM 4590 HG3 GLU H 85 35.252 22.101 44.176 1.00 0.00 H +ATOM 4591 N ASP H 86 32.100 25.362 43.018 1.00 0.00 N +ATOM 4592 CA ASP H 86 31.116 26.226 43.651 1.00 0.00 C +ATOM 4593 C ASP H 86 30.144 26.791 42.633 1.00 0.00 C +ATOM 4594 O ASP H 86 29.218 27.507 43.011 1.00 0.00 O +ATOM 4595 CB ASP H 86 31.760 27.404 44.348 1.00 0.00 C +ATOM 4596 CG ASP H 86 32.869 27.027 45.313 1.00 0.00 C +ATOM 4597 OD1 ASP H 86 32.764 26.013 46.004 1.00 0.00 O +ATOM 4598 OD2 ASP H 86 33.857 27.752 45.356 1.00 0.00 O +ATOM 4599 H ASP H 86 32.856 25.743 42.868 1.00 0.00 H +ATOM 4600 HA ASP H 86 30.654 25.669 44.297 1.00 0.00 H +ATOM 4601 HB2 ASP H 86 32.119 28.006 43.678 1.00 0.00 H +ATOM 4602 HB3 ASP H 86 31.077 27.893 44.832 1.00 0.00 H +ATOM 4603 N SER H 87 30.341 26.534 41.327 1.00 0.00 N +ATOM 4604 CA SER H 87 29.348 26.924 40.338 1.00 0.00 C +ATOM 4605 C SER H 87 28.169 25.976 40.565 1.00 0.00 C +ATOM 4606 O SER H 87 28.324 24.750 40.489 1.00 0.00 O +ATOM 4607 CB SER H 87 29.878 26.747 38.921 1.00 0.00 C +ATOM 4608 OG SER H 87 30.975 27.604 38.645 1.00 0.00 O +ATOM 4609 H SER H 87 31.036 26.140 41.007 1.00 0.00 H +ATOM 4610 HA SER H 87 29.106 27.859 40.433 1.00 0.00 H +ATOM 4611 HB2 SER H 87 30.150 25.825 38.793 1.00 0.00 H +ATOM 4612 HB3 SER H 87 29.165 26.923 38.287 1.00 0.00 H +ATOM 4613 HG SER H 87 31.685 27.249 38.920 1.00 0.00 H +ATOM 4614 N ALA H 88 27.025 26.578 40.947 1.00 0.00 N +ATOM 4615 CA ALA H 88 25.786 25.864 41.257 1.00 0.00 C +ATOM 4616 C ALA H 88 24.640 26.831 41.520 1.00 0.00 C +ATOM 4617 O ALA H 88 24.842 28.048 41.492 1.00 0.00 O +ATOM 4618 CB ALA H 88 25.947 25.019 42.509 1.00 0.00 C +ATOM 4619 H ALA H 88 26.955 27.431 41.032 1.00 0.00 H +ATOM 4620 HA ALA H 88 25.590 25.308 40.487 1.00 0.00 H +ATOM 4621 HB1 ALA H 88 25.116 24.555 42.696 1.00 0.00 H +ATOM 4622 HB2 ALA H 88 26.655 24.370 42.373 1.00 0.00 H +ATOM 4623 HB3 ALA H 88 26.173 25.591 43.259 1.00 0.00 H +ATOM 4624 N VAL H 89 23.413 26.329 41.745 1.00 0.00 N +ATOM 4625 CA VAL H 89 22.298 27.189 42.168 1.00 0.00 C +ATOM 4626 C VAL H 89 22.179 27.113 43.691 1.00 0.00 C +ATOM 4627 O VAL H 89 22.182 26.043 44.279 1.00 0.00 O +ATOM 4628 CB VAL H 89 20.940 26.752 41.526 1.00 0.00 C +ATOM 4629 CG1 VAL H 89 19.758 27.502 42.129 1.00 0.00 C +ATOM 4630 CG2 VAL H 89 20.936 27.139 40.057 1.00 0.00 C +ATOM 4631 H VAL H 89 23.209 25.498 41.658 1.00 0.00 H +ATOM 4632 HA VAL H 89 22.484 28.094 41.873 1.00 0.00 H +ATOM 4633 HB VAL H 89 20.856 25.797 41.676 1.00 0.00 H +ATOM 4634 HG11 VAL H 89 18.937 27.205 41.707 1.00 0.00 H +ATOM 4635 HG12 VAL H 89 19.714 27.325 43.082 1.00 0.00 H +ATOM 4636 HG13 VAL H 89 19.870 28.454 41.983 1.00 0.00 H +ATOM 4637 HG21 VAL H 89 20.096 26.870 39.654 1.00 0.00 H +ATOM 4638 HG22 VAL H 89 21.041 28.100 39.975 1.00 0.00 H +ATOM 4639 HG23 VAL H 89 21.669 26.694 39.603 1.00 0.00 H +ATOM 4640 N TYR H 90 22.076 28.259 44.360 1.00 0.00 N +ATOM 4641 CA TYR H 90 21.972 28.316 45.803 1.00 0.00 C +ATOM 4642 C TYR H 90 20.605 28.755 46.252 1.00 0.00 C +ATOM 4643 O TYR H 90 20.133 29.833 45.911 1.00 0.00 O +ATOM 4644 CB TYR H 90 23.004 29.281 46.363 1.00 0.00 C +ATOM 4645 CG TYR H 90 24.388 28.700 46.180 1.00 0.00 C +ATOM 4646 CD1 TYR H 90 24.865 27.749 47.083 1.00 0.00 C +ATOM 4647 CD2 TYR H 90 25.161 29.097 45.085 1.00 0.00 C +ATOM 4648 CE1 TYR H 90 26.122 27.189 46.883 1.00 0.00 C +ATOM 4649 CE2 TYR H 90 26.418 28.534 44.887 1.00 0.00 C +ATOM 4650 CZ TYR H 90 26.886 27.587 45.788 1.00 0.00 C +ATOM 4651 OH TYR H 90 28.129 27.034 45.597 1.00 0.00 O +ATOM 4652 H TYR H 90 22.065 29.030 43.979 1.00 0.00 H +ATOM 4653 HA TYR H 90 22.132 27.419 46.136 1.00 0.00 H +ATOM 4654 HB2 TYR H 90 22.940 30.137 45.911 1.00 0.00 H +ATOM 4655 HB3 TYR H 90 22.832 29.443 47.304 1.00 0.00 H +ATOM 4656 HD1 TYR H 90 24.347 27.492 47.812 1.00 0.00 H +ATOM 4657 HD2 TYR H 90 24.836 29.735 44.491 1.00 0.00 H +ATOM 4658 HE1 TYR H 90 26.451 26.553 47.476 1.00 0.00 H +ATOM 4659 HE2 TYR H 90 26.938 28.789 44.160 1.00 0.00 H +ATOM 4660 HH TYR H 90 28.112 26.224 45.818 1.00 0.00 H +ATOM 4661 N LEU H 91 19.991 27.880 47.040 1.00 0.00 N +ATOM 4662 CA LEU H 91 18.657 28.094 47.579 1.00 0.00 C +ATOM 4663 C LEU H 91 18.595 28.402 49.071 1.00 0.00 C +ATOM 4664 O LEU H 91 19.198 27.672 49.849 1.00 0.00 O +ATOM 4665 CB LEU H 91 17.826 26.853 47.323 1.00 0.00 C +ATOM 4666 CG LEU H 91 17.573 26.418 45.888 1.00 0.00 C +ATOM 4667 CD1 LEU H 91 17.137 24.967 45.851 1.00 0.00 C +ATOM 4668 CD2 LEU H 91 16.548 27.349 45.281 1.00 0.00 C +ATOM 4669 H LEU H 91 20.345 27.134 47.280 1.00 0.00 H +ATOM 4670 HA LEU H 91 18.319 28.882 47.126 1.00 0.00 H +ATOM 4671 HB2 LEU H 91 18.255 26.114 47.782 1.00 0.00 H +ATOM 4672 HB3 LEU H 91 16.963 26.986 47.745 1.00 0.00 H +ATOM 4673 HG LEU H 91 18.386 26.475 45.362 1.00 0.00 H +ATOM 4674 HD11 LEU H 91 16.978 24.700 44.932 1.00 0.00 H +ATOM 4675 HD12 LEU H 91 17.833 24.410 46.234 1.00 0.00 H +ATOM 4676 HD13 LEU H 91 16.320 24.861 46.364 1.00 0.00 H +ATOM 4677 HD21 LEU H 91 16.374 27.086 44.364 1.00 0.00 H +ATOM 4678 HD22 LEU H 91 15.725 27.302 45.792 1.00 0.00 H +ATOM 4679 HD23 LEU H 91 16.886 28.258 45.297 1.00 0.00 H +ATOM 4680 N CYS H 92 17.929 29.469 49.540 1.00 0.00 N +ATOM 4681 CA CYS H 92 17.697 29.617 50.978 1.00 0.00 C +ATOM 4682 C CYS H 92 16.315 29.069 51.305 1.00 0.00 C +ATOM 4683 O CYS H 92 15.431 29.095 50.460 1.00 0.00 O +ATOM 4684 CB CYS H 92 17.772 31.075 51.425 1.00 0.00 C +ATOM 4685 SG CYS H 92 16.626 32.231 50.645 1.00 0.00 S +ATOM 4686 H CYS H 92 17.612 30.102 49.052 1.00 0.00 H +ATOM 4687 HA CYS H 92 18.390 29.128 51.448 1.00 0.00 H +ATOM 4688 HB2 CYS H 92 17.624 31.105 52.383 1.00 0.00 H +ATOM 4689 HB3 CYS H 92 18.675 31.393 51.267 1.00 0.00 H +ATOM 4690 N LYS H 93 16.093 28.527 52.507 1.00 0.00 N +ATOM 4691 CA LYS H 93 14.811 27.967 52.926 1.00 0.00 C +ATOM 4692 C LYS H 93 14.449 28.464 54.321 1.00 0.00 C +ATOM 4693 O LYS H 93 15.332 28.749 55.118 1.00 0.00 O +ATOM 4694 CB LYS H 93 14.896 26.442 52.952 1.00 0.00 C +ATOM 4695 CG LYS H 93 13.622 25.801 53.451 1.00 0.00 C +ATOM 4696 CD LYS H 93 13.793 24.370 53.841 1.00 0.00 C +ATOM 4697 CE LYS H 93 12.645 24.090 54.774 1.00 0.00 C +ATOM 4698 NZ LYS H 93 12.167 22.728 54.670 1.00 0.00 N +ATOM 4699 H LYS H 93 16.701 28.475 53.113 1.00 0.00 H +ATOM 4700 HA LYS H 93 14.130 28.249 52.295 1.00 0.00 H +ATOM 4701 HB2 LYS H 93 15.090 26.116 52.059 1.00 0.00 H +ATOM 4702 HB3 LYS H 93 15.635 26.172 53.520 1.00 0.00 H +ATOM 4703 HG2 LYS H 93 13.294 26.301 54.215 1.00 0.00 H +ATOM 4704 HG3 LYS H 93 12.944 25.862 52.760 1.00 0.00 H +ATOM 4705 HD2 LYS H 93 13.767 23.788 53.066 1.00 0.00 H +ATOM 4706 HD3 LYS H 93 14.646 24.223 54.278 1.00 0.00 H +ATOM 4707 HE2 LYS H 93 12.924 24.263 55.687 1.00 0.00 H +ATOM 4708 HE3 LYS H 93 11.917 24.701 54.579 1.00 0.00 H +ATOM 4709 HZ1 LYS H 93 11.279 22.719 54.730 1.00 0.00 H +ATOM 4710 HZ2 LYS H 93 12.414 22.385 53.887 1.00 0.00 H +ATOM 4711 HZ3 LYS H 93 12.513 22.240 55.329 1.00 0.00 H +ATOM 4712 N ARG H 94 13.159 28.578 54.639 1.00 0.00 N +ATOM 4713 CA ARG H 94 12.698 28.923 55.971 1.00 0.00 C +ATOM 4714 C ARG H 94 12.423 27.621 56.723 1.00 0.00 C +ATOM 4715 O ARG H 94 11.638 26.805 56.237 1.00 0.00 O +ATOM 4716 CB ARG H 94 11.426 29.744 55.852 1.00 0.00 C +ATOM 4717 CG ARG H 94 11.003 30.377 57.166 1.00 0.00 C +ATOM 4718 CD ARG H 94 9.613 30.990 57.086 1.00 0.00 C +ATOM 4719 NE ARG H 94 8.541 30.008 57.106 1.00 0.00 N +ATOM 4720 CZ ARG H 94 7.254 30.364 57.268 1.00 0.00 C +ATOM 4721 NH1 ARG H 94 6.875 31.639 57.427 1.00 0.00 N +ATOM 4722 NH2 ARG H 94 6.321 29.415 57.280 1.00 0.00 N +ATOM 4723 H ARG H 94 12.522 28.454 54.074 1.00 0.00 H +ATOM 4724 HA ARG H 94 13.362 29.444 56.449 1.00 0.00 H +ATOM 4725 HB2 ARG H 94 11.558 30.441 55.191 1.00 0.00 H +ATOM 4726 HB3 ARG H 94 10.710 29.176 55.527 1.00 0.00 H +ATOM 4727 HG2 ARG H 94 11.019 29.706 57.867 1.00 0.00 H +ATOM 4728 HG3 ARG H 94 11.643 31.062 57.414 1.00 0.00 H +ATOM 4729 HD2 ARG H 94 9.495 31.602 57.829 1.00 0.00 H +ATOM 4730 HD3 ARG H 94 9.546 31.515 56.273 1.00 0.00 H +ATOM 4731 HE ARG H 94 8.735 29.176 57.012 1.00 0.00 H +ATOM 4732 HH11 ARG H 94 7.464 32.266 57.428 1.00 0.00 H +ATOM 4733 HH12 ARG H 94 6.043 31.831 57.528 1.00 0.00 H +ATOM 4734 HH21 ARG H 94 6.545 28.590 57.185 1.00 0.00 H +ATOM 4735 HH22 ARG H 94 5.494 29.627 57.383 1.00 0.00 H +ATOM 4736 N GLY H 95 13.042 27.419 57.898 1.00 0.00 N +ATOM 4737 CA GLY H 95 12.881 26.230 58.738 1.00 0.00 C +ATOM 4738 C GLY H 95 11.430 25.839 59.013 1.00 0.00 C +ATOM 4739 O GLY H 95 10.626 26.634 59.507 1.00 0.00 O +ATOM 4740 H GLY H 95 13.585 27.994 58.235 1.00 0.00 H +ATOM 4741 HA2 GLY H 95 13.330 25.483 58.311 1.00 0.00 H +ATOM 4742 HA3 GLY H 95 13.329 26.383 59.585 1.00 0.00 H +ATOM 4743 N TYR H 96 11.130 24.585 58.648 1.00 0.00 N +ATOM 4744 CA TYR H 96 9.786 24.026 58.717 1.00 0.00 C +ATOM 4745 C TYR H 96 9.453 23.022 59.817 1.00 0.00 C +ATOM 4746 O TYR H 96 9.719 21.818 59.718 1.00 0.00 O +ATOM 4747 CB TYR H 96 9.460 23.364 57.389 1.00 0.00 C +ATOM 4748 H TYR H 96 11.717 24.032 58.349 1.00 0.00 H +ATOM 4749 HA TYR H 96 9.250 24.804 58.937 1.00 0.00 H +ATOM 4750 N TYR H 97 8.808 23.564 60.860 1.00 0.00 N +ATOM 4751 CA TYR H 97 8.362 22.801 62.023 1.00 0.00 C +ATOM 4752 C TYR H 97 6.832 22.722 62.157 1.00 0.00 C +ATOM 4753 O TYR H 97 6.225 23.435 62.961 1.00 0.00 O +ATOM 4754 CB TYR H 97 8.977 23.439 63.273 1.00 0.00 C +ATOM 4755 H TYR H 97 8.617 24.401 60.907 1.00 0.00 H +ATOM 4756 HA TYR H 97 8.660 21.884 61.913 1.00 0.00 H +ATOM 4757 N VAL H 100B 2.278 25.387 54.437 1.00 0.00 N +ATOM 4758 CA VAL H 100B 3.218 25.682 53.376 1.00 0.00 C +ATOM 4759 C VAL H 100B 4.650 25.839 53.870 1.00 0.00 C +ATOM 4760 O VAL H 100B 4.925 26.409 54.931 1.00 0.00 O +ATOM 4761 CB VAL H 100B 2.815 26.963 52.665 1.00 0.00 C +ATOM 4762 HA VAL H 100B 3.192 24.923 52.773 1.00 0.00 H +ATOM 4763 N ASP H 101 5.567 25.301 53.060 1.00 0.00 N +ATOM 4764 CA ASP H 101 6.994 25.329 53.348 1.00 0.00 C +ATOM 4765 C ASP H 101 7.645 26.228 52.300 1.00 0.00 C +ATOM 4766 O ASP H 101 7.574 25.960 51.095 1.00 0.00 O +ATOM 4767 CB ASP H 101 7.553 23.900 53.273 1.00 0.00 C +ATOM 4768 CG ASP H 101 8.980 23.693 53.774 1.00 0.00 C +ATOM 4769 OD1 ASP H 101 9.567 24.615 54.348 1.00 0.00 O +ATOM 4770 OD2 ASP H 101 9.497 22.587 53.596 1.00 0.00 O +ATOM 4771 H ASP H 101 5.370 24.907 52.321 1.00 0.00 H +ATOM 4772 HA ASP H 101 7.175 25.672 54.237 1.00 0.00 H +ATOM 4773 HB2 ASP H 101 6.966 23.319 53.782 1.00 0.00 H +ATOM 4774 HB3 ASP H 101 7.511 23.607 52.349 1.00 0.00 H +ATOM 4775 N TYR H 102 8.298 27.298 52.761 1.00 0.00 N +ATOM 4776 CA TYR H 102 8.826 28.282 51.840 1.00 0.00 C +ATOM 4777 C TYR H 102 10.324 28.266 51.590 1.00 0.00 C +ATOM 4778 O TYR H 102 11.157 28.230 52.493 1.00 0.00 O +ATOM 4779 CB TYR H 102 8.424 29.666 52.318 1.00 0.00 C +ATOM 4780 CG TYR H 102 6.926 29.861 52.499 1.00 0.00 C +ATOM 4781 CD1 TYR H 102 6.319 29.448 53.691 1.00 0.00 C +ATOM 4782 CD2 TYR H 102 6.165 30.484 51.504 1.00 0.00 C +ATOM 4783 CE1 TYR H 102 4.955 29.660 53.896 1.00 0.00 C +ATOM 4784 CE2 TYR H 102 4.798 30.699 51.708 1.00 0.00 C +ATOM 4785 CZ TYR H 102 4.202 30.289 52.904 1.00 0.00 C +ATOM 4786 OH TYR H 102 2.859 30.524 53.130 1.00 0.00 O +ATOM 4787 H TYR H 102 8.440 27.464 53.593 1.00 0.00 H +ATOM 4788 HA TYR H 102 8.438 28.041 50.984 1.00 0.00 H +ATOM 4789 HB2 TYR H 102 8.866 29.845 53.163 1.00 0.00 H +ATOM 4790 HB3 TYR H 102 8.750 30.322 51.682 1.00 0.00 H +ATOM 4791 HD1 TYR H 102 6.827 29.031 54.349 1.00 0.00 H +ATOM 4792 HD2 TYR H 102 6.567 30.754 50.710 1.00 0.00 H +ATOM 4793 HE1 TYR H 102 4.551 29.384 54.687 1.00 0.00 H +ATOM 4794 HE2 TYR H 102 4.287 31.113 51.050 1.00 0.00 H +ATOM 4795 HH TYR H 102 2.628 30.160 53.851 1.00 0.00 H +ATOM 4796 N TRP H 103 10.633 28.268 50.293 1.00 0.00 N +ATOM 4797 CA TRP H 103 11.999 28.333 49.795 1.00 0.00 C +ATOM 4798 C TRP H 103 12.159 29.571 48.924 1.00 0.00 C +ATOM 4799 O TRP H 103 11.199 30.129 48.393 1.00 0.00 O +ATOM 4800 CB TRP H 103 12.352 27.142 48.920 1.00 0.00 C +ATOM 4801 CG TRP H 103 12.343 25.757 49.548 1.00 0.00 C +ATOM 4802 CD1 TRP H 103 11.188 25.149 49.969 1.00 0.00 C +ATOM 4803 CD2 TRP H 103 13.443 24.956 49.696 1.00 0.00 C +ATOM 4804 NE1 TRP H 103 11.549 23.955 50.366 1.00 0.00 N +ATOM 4805 CE2 TRP H 103 12.875 23.788 50.224 1.00 0.00 C +ATOM 4806 CE3 TRP H 103 14.816 25.033 49.452 1.00 0.00 C +ATOM 4807 CZ2 TRP H 103 13.676 22.680 50.521 1.00 0.00 C +ATOM 4808 CZ3 TRP H 103 15.608 23.920 49.746 1.00 0.00 C +ATOM 4809 CH2 TRP H 103 15.049 22.757 50.280 1.00 0.00 C +ATOM 4810 H TRP H 103 10.041 28.231 49.670 1.00 0.00 H +ATOM 4811 HA TRP H 103 12.579 28.348 50.572 1.00 0.00 H +ATOM 4812 HB2 TRP H 103 11.735 27.131 48.172 1.00 0.00 H +ATOM 4813 HB3 TRP H 103 13.237 27.295 48.555 1.00 0.00 H +ATOM 4814 HD1 TRP H 103 10.330 25.509 49.972 1.00 0.00 H +ATOM 4815 HE1 TRP H 103 11.011 23.359 50.675 1.00 0.00 H +ATOM 4816 HE3 TRP H 103 15.194 25.807 49.102 1.00 0.00 H +ATOM 4817 HZ2 TRP H 103 13.300 21.905 50.873 1.00 0.00 H +ATOM 4818 HZ3 TRP H 103 16.523 23.954 49.583 1.00 0.00 H +ATOM 4819 HH2 TRP H 103 15.594 22.030 50.476 1.00 0.00 H +ATOM 4820 N GLY H 104 13.405 30.003 48.756 1.00 0.00 N +ATOM 4821 CA GLY H 104 13.743 31.097 47.866 1.00 0.00 C +ATOM 4822 C GLY H 104 13.693 30.614 46.429 1.00 0.00 C +ATOM 4823 O GLY H 104 13.503 29.422 46.165 1.00 0.00 O +ATOM 4824 H GLY H 104 14.082 29.663 49.162 1.00 0.00 H +ATOM 4825 HA2 GLY H 104 13.123 31.832 47.992 1.00 0.00 H +ATOM 4826 HA3 GLY H 104 14.629 31.434 48.074 1.00 0.00 H +ATOM 4827 N GLN H 105 13.915 31.509 45.473 1.00 0.00 N +ATOM 4828 CA GLN H 105 13.781 31.101 44.082 1.00 0.00 C +ATOM 4829 C GLN H 105 15.036 30.455 43.501 1.00 0.00 C +ATOM 4830 O GLN H 105 14.961 29.673 42.550 1.00 0.00 O +ATOM 4831 CB GLN H 105 13.389 32.310 43.224 1.00 0.00 C +ATOM 4832 CG GLN H 105 14.522 33.292 42.959 1.00 0.00 C +ATOM 4833 CD GLN H 105 14.331 34.651 43.580 1.00 0.00 C +ATOM 4834 OE1 GLN H 105 14.139 34.814 44.783 1.00 0.00 O +ATOM 4835 NE2 GLN H 105 14.375 35.642 42.699 1.00 0.00 N +ATOM 4836 H GLN H 105 14.137 32.330 45.601 1.00 0.00 H +ATOM 4837 HA GLN H 105 13.088 30.422 44.066 1.00 0.00 H +ATOM 4838 HB2 GLN H 105 13.047 31.991 42.374 1.00 0.00 H +ATOM 4839 HB3 GLN H 105 12.664 32.782 43.663 1.00 0.00 H +ATOM 4840 HG2 GLN H 105 15.349 32.911 43.292 1.00 0.00 H +ATOM 4841 HG3 GLN H 105 14.624 33.399 42.000 1.00 0.00 H +ATOM 4842 HE21 GLN H 105 14.513 35.472 41.867 1.00 0.00 H +ATOM 4843 HE22 GLN H 105 14.266 36.454 42.960 1.00 0.00 H +ATOM 4844 N GLY H 106 16.189 30.778 44.101 1.00 0.00 N +ATOM 4845 CA GLY H 106 17.480 30.307 43.633 1.00 0.00 C +ATOM 4846 C GLY H 106 18.347 31.453 43.141 1.00 0.00 C +ATOM 4847 O GLY H 106 17.871 32.508 42.712 1.00 0.00 O +ATOM 4848 H GLY H 106 16.234 31.282 44.797 1.00 0.00 H +ATOM 4849 HA2 GLY H 106 17.935 29.841 44.352 1.00 0.00 H +ATOM 4850 HA3 GLY H 106 17.351 29.666 42.916 1.00 0.00 H +ATOM 4851 N THR H 107 19.655 31.228 43.224 1.00 0.00 N +ATOM 4852 CA THR H 107 20.638 32.182 42.738 1.00 0.00 C +ATOM 4853 C THR H 107 21.703 31.365 42.031 1.00 0.00 C +ATOM 4854 O THR H 107 22.415 30.553 42.632 1.00 0.00 O +ATOM 4855 CB THR H 107 21.261 32.985 43.900 1.00 0.00 C +ATOM 4856 OG1 THR H 107 20.204 33.748 44.468 1.00 0.00 O +ATOM 4857 CG2 THR H 107 22.397 33.891 43.464 1.00 0.00 C +ATOM 4858 H THR H 107 19.995 30.516 43.565 1.00 0.00 H +ATOM 4859 HA THR H 107 20.227 32.828 42.143 1.00 0.00 H +ATOM 4860 HB THR H 107 21.658 32.373 44.539 1.00 0.00 H +ATOM 4861 HG1 THR H 107 19.806 33.288 45.047 1.00 0.00 H +ATOM 4862 HG21 THR H 107 22.746 34.367 44.234 1.00 0.00 H +ATOM 4863 HG22 THR H 107 23.103 33.357 43.067 1.00 0.00 H +ATOM 4864 HG23 THR H 107 22.070 34.529 42.811 1.00 0.00 H +ATOM 4865 N THR H 108 21.825 31.577 40.719 1.00 0.00 N +ATOM 4866 CA THR H 108 22.810 30.823 39.964 1.00 0.00 C +ATOM 4867 C THR H 108 24.130 31.552 40.074 1.00 0.00 C +ATOM 4868 O THR H 108 24.255 32.704 39.654 1.00 0.00 O +ATOM 4869 CB THR H 108 22.417 30.701 38.490 1.00 0.00 C +ATOM 4870 OG1 THR H 108 21.032 30.405 38.447 1.00 0.00 O +ATOM 4871 CG2 THR H 108 23.165 29.583 37.789 1.00 0.00 C +ATOM 4872 H THR H 108 21.359 32.138 40.263 1.00 0.00 H +ATOM 4873 HA THR H 108 22.870 29.925 40.325 1.00 0.00 H +ATOM 4874 HB THR H 108 22.635 31.531 38.039 1.00 0.00 H +ATOM 4875 HG1 THR H 108 20.819 30.172 37.668 1.00 0.00 H +ATOM 4876 HG21 THR H 108 22.887 29.540 36.861 1.00 0.00 H +ATOM 4877 HG22 THR H 108 24.119 29.754 37.833 1.00 0.00 H +ATOM 4878 HG23 THR H 108 22.968 28.739 38.224 1.00 0.00 H +ATOM 4879 N LEU H 109 25.089 30.889 40.720 1.00 0.00 N +ATOM 4880 CA LEU H 109 26.427 31.440 40.823 1.00 0.00 C +ATOM 4881 C LEU H 109 27.298 30.686 39.838 1.00 0.00 C +ATOM 4882 O LEU H 109 27.316 29.453 39.830 1.00 0.00 O +ATOM 4883 CB LEU H 109 27.055 31.264 42.210 1.00 0.00 C +ATOM 4884 CG LEU H 109 28.560 31.578 42.307 1.00 0.00 C +ATOM 4885 CD1 LEU H 109 28.776 33.085 42.390 1.00 0.00 C +ATOM 4886 CD2 LEU H 109 29.148 30.884 43.516 1.00 0.00 C +ATOM 4887 H LEU H 109 24.981 30.125 41.101 1.00 0.00 H +ATOM 4888 HA LEU H 109 26.367 32.392 40.646 1.00 0.00 H +ATOM 4889 HB2 LEU H 109 26.582 31.834 42.836 1.00 0.00 H +ATOM 4890 HB3 LEU H 109 26.913 30.348 42.497 1.00 0.00 H +ATOM 4891 HG LEU H 109 29.009 31.250 41.512 1.00 0.00 H +ATOM 4892 HD11 LEU H 109 29.726 33.273 42.451 1.00 0.00 H +ATOM 4893 HD12 LEU H 109 28.413 33.508 41.596 1.00 0.00 H +ATOM 4894 HD13 LEU H 109 28.327 33.434 43.176 1.00 0.00 H +ATOM 4895 HD21 LEU H 109 30.095 31.083 43.575 1.00 0.00 H +ATOM 4896 HD22 LEU H 109 28.702 31.197 44.318 1.00 0.00 H +ATOM 4897 HD23 LEU H 109 29.024 29.926 43.431 1.00 0.00 H +ATOM 4898 N THR H 110 28.026 31.471 39.029 1.00 0.00 N +ATOM 4899 CA THR H 110 28.976 30.928 38.077 1.00 0.00 C +ATOM 4900 C THR H 110 30.359 31.478 38.410 1.00 0.00 C +ATOM 4901 O THR H 110 30.557 32.671 38.630 1.00 0.00 O +ATOM 4902 CB THR H 110 28.571 31.303 36.613 1.00 0.00 C +ATOM 4903 OG1 THR H 110 27.244 30.835 36.365 1.00 0.00 O +ATOM 4904 CG2 THR H 110 29.468 30.615 35.584 1.00 0.00 C +ATOM 4905 H THR H 110 27.975 32.329 39.025 1.00 0.00 H +ATOM 4906 HA THR H 110 28.983 29.960 38.138 1.00 0.00 H +ATOM 4907 HB THR H 110 28.650 32.266 36.529 1.00 0.00 H +ATOM 4908 HG1 THR H 110 26.698 31.292 36.810 1.00 0.00 H +ATOM 4909 HG21 THR H 110 29.189 30.869 34.690 1.00 0.00 H +ATOM 4910 HG22 THR H 110 30.389 30.886 35.725 1.00 0.00 H +ATOM 4911 HG23 THR H 110 29.396 29.653 35.683 1.00 0.00 H +ATOM 4912 N VAL H 111 31.317 30.549 38.469 1.00 0.00 N +ATOM 4913 CA VAL H 111 32.712 30.839 38.774 1.00 0.00 C +ATOM 4914 C VAL H 111 33.503 30.560 37.497 1.00 0.00 C +ATOM 4915 O VAL H 111 33.697 29.408 37.086 1.00 0.00 O +ATOM 4916 CB VAL H 111 33.240 29.929 39.910 1.00 0.00 C +ATOM 4917 CG1 VAL H 111 34.622 30.409 40.303 1.00 0.00 C +ATOM 4918 CG2 VAL H 111 32.319 29.952 41.110 1.00 0.00 C +ATOM 4919 H VAL H 111 31.165 29.714 38.329 1.00 0.00 H +ATOM 4920 HA VAL H 111 32.806 31.758 39.069 1.00 0.00 H +ATOM 4921 HB VAL H 111 33.277 29.013 39.592 1.00 0.00 H +ATOM 4922 HG11 VAL H 111 34.969 29.849 41.015 1.00 0.00 H +ATOM 4923 HG12 VAL H 111 35.213 30.358 39.535 1.00 0.00 H +ATOM 4924 HG13 VAL H 111 34.570 31.328 40.611 1.00 0.00 H +ATOM 4925 HG21 VAL H 111 32.675 29.374 41.803 1.00 0.00 H +ATOM 4926 HG22 VAL H 111 32.251 30.858 41.449 1.00 0.00 H +ATOM 4927 HG23 VAL H 111 31.439 29.638 40.849 1.00 0.00 H +ATOM 4928 N SER H 112 33.963 31.646 36.871 1.00 0.00 N +ATOM 4929 CA SER H 112 34.652 31.553 35.597 1.00 0.00 C +ATOM 4930 C SER H 112 35.400 32.828 35.247 1.00 0.00 C +ATOM 4931 O SER H 112 35.086 33.935 35.692 1.00 0.00 O +ATOM 4932 CB SER H 112 33.613 31.234 34.503 1.00 0.00 C +ATOM 4933 OG SER H 112 34.125 30.878 33.221 1.00 0.00 O +ATOM 4934 H SER H 112 33.882 32.447 37.175 1.00 0.00 H +ATOM 4935 HA SER H 112 35.316 30.848 35.660 1.00 0.00 H +ATOM 4936 HB2 SER H 112 33.054 30.507 34.819 1.00 0.00 H +ATOM 4937 HB3 SER H 112 33.038 32.008 34.396 1.00 0.00 H +ATOM 4938 HG SER H 112 33.748 30.177 32.953 1.00 0.00 H +ATOM 4939 N SER H 113 36.423 32.604 34.418 1.00 0.00 N +ATOM 4940 CA SER H 113 37.229 33.668 33.836 1.00 0.00 C +ATOM 4941 C SER H 113 36.540 34.309 32.632 1.00 0.00 C +ATOM 4942 O SER H 113 36.892 35.427 32.247 1.00 0.00 O +ATOM 4943 CB SER H 113 38.582 33.127 33.383 1.00 0.00 C +ATOM 4944 OG SER H 113 39.404 32.719 34.472 1.00 0.00 O +ATOM 4945 H SER H 113 36.668 31.816 34.177 1.00 0.00 H +ATOM 4946 HA SER H 113 37.348 34.339 34.526 1.00 0.00 H +ATOM 4947 HB2 SER H 113 38.442 32.373 32.788 1.00 0.00 H +ATOM 4948 HB3 SER H 113 39.044 33.810 32.872 1.00 0.00 H +ATOM 4949 HG SER H 113 40.135 32.428 34.178 1.00 0.00 H +ATOM 4950 N ALA H 114 35.552 33.623 32.031 1.00 0.00 N +ATOM 4951 CA ALA H 114 34.803 34.137 30.890 1.00 0.00 C +ATOM 4952 C ALA H 114 34.073 35.440 31.154 1.00 0.00 C +ATOM 4953 O ALA H 114 33.873 35.856 32.296 1.00 0.00 O +ATOM 4954 CB ALA H 114 33.768 33.128 30.429 1.00 0.00 C +ATOM 4955 H ALA H 114 35.302 32.840 32.283 1.00 0.00 H +ATOM 4956 HA ALA H 114 35.478 34.301 30.213 1.00 0.00 H +ATOM 4957 HB1 ALA H 114 33.281 33.487 29.671 1.00 0.00 H +ATOM 4958 HB2 ALA H 114 34.211 32.306 30.168 1.00 0.00 H +ATOM 4959 HB3 ALA H 114 33.149 32.945 31.153 1.00 0.00 H +ATOM 4960 N LYS H 115 33.699 36.116 30.075 1.00 0.00 N +ATOM 4961 CA LYS H 115 32.986 37.379 30.192 1.00 0.00 C +ATOM 4962 C LYS H 115 31.506 37.167 29.907 1.00 0.00 C +ATOM 4963 O LYS H 115 31.122 36.078 29.471 1.00 0.00 O +ATOM 4964 CB LYS H 115 33.595 38.385 29.211 1.00 0.00 C +ATOM 4965 CG LYS H 115 35.090 38.507 29.480 1.00 0.00 C +ATOM 4966 CD LYS H 115 35.731 39.731 28.884 1.00 0.00 C +ATOM 4967 CE LYS H 115 37.212 39.744 29.229 1.00 0.00 C +ATOM 4968 NZ LYS H 115 37.452 39.656 30.660 1.00 0.00 N +ATOM 4969 H LYS H 115 33.848 35.861 29.267 1.00 0.00 H +ATOM 4970 HA LYS H 115 33.070 37.727 31.094 1.00 0.00 H +ATOM 4971 HB2 LYS H 115 33.442 38.095 28.298 1.00 0.00 H +ATOM 4972 HB3 LYS H 115 33.166 39.249 29.310 1.00 0.00 H +ATOM 4973 HG2 LYS H 115 35.235 38.514 30.439 1.00 0.00 H +ATOM 4974 HG3 LYS H 115 35.536 37.719 29.131 1.00 0.00 H +ATOM 4975 HD2 LYS H 115 35.613 39.734 27.921 1.00 0.00 H +ATOM 4976 HD3 LYS H 115 35.302 40.532 29.225 1.00 0.00 H +ATOM 4977 HE2 LYS H 115 37.651 39.002 28.784 1.00 0.00 H +ATOM 4978 HE3 LYS H 115 37.614 40.558 28.886 1.00 0.00 H +ATOM 4979 HZ1 LYS H 115 38.215 40.069 30.859 1.00 0.00 H +ATOM 4980 HZ2 LYS H 115 36.782 40.044 31.098 1.00 0.00 H +ATOM 4981 HZ3 LYS H 115 37.507 38.801 30.900 1.00 0.00 H +ATOM 4982 N THR H 116 30.631 38.145 30.192 1.00 0.00 N +ATOM 4983 CA THR H 116 29.238 37.984 29.812 1.00 0.00 C +ATOM 4984 C THR H 116 29.036 38.405 28.357 1.00 0.00 C +ATOM 4985 O THR H 116 29.536 39.416 27.840 1.00 0.00 O +ATOM 4986 CB THR H 116 28.232 38.816 30.696 1.00 0.00 C +ATOM 4987 OG1 THR H 116 28.504 40.186 30.466 1.00 0.00 O +ATOM 4988 CG2 THR H 116 28.328 38.500 32.175 1.00 0.00 C +ATOM 4989 H THR H 116 30.824 38.882 30.591 1.00 0.00 H +ATOM 4990 HA THR H 116 29.044 37.043 29.946 1.00 0.00 H +ATOM 4991 HB THR H 116 27.326 38.581 30.440 1.00 0.00 H +ATOM 4992 HG1 THR H 116 28.080 40.653 31.020 1.00 0.00 H +ATOM 4993 HG21 THR H 116 27.688 39.041 32.664 1.00 0.00 H +ATOM 4994 HG22 THR H 116 28.134 37.561 32.319 1.00 0.00 H +ATOM 4995 HG23 THR H 116 29.224 38.696 32.491 1.00 0.00 H +ATOM 4996 N THR H 117 28.307 37.465 27.737 1.00 0.00 N +ATOM 4997 CA THR H 117 27.816 37.621 26.383 1.00 0.00 C +ATOM 4998 C THR H 117 26.302 37.479 26.552 1.00 0.00 C +ATOM 4999 O THR H 117 25.836 36.427 26.993 1.00 0.00 O +ATOM 5000 CB THR H 117 28.346 36.477 25.459 1.00 0.00 C +ATOM 5001 OG1 THR H 117 29.756 36.489 25.584 1.00 0.00 O +ATOM 5002 CG2 THR H 117 27.948 36.646 24.009 1.00 0.00 C +ATOM 5003 H THR H 117 28.088 36.718 28.103 1.00 0.00 H +ATOM 5004 HA THR H 117 28.095 38.456 25.976 1.00 0.00 H +ATOM 5005 HB THR H 117 27.956 35.633 25.735 1.00 0.00 H +ATOM 5006 HG1 THR H 117 30.088 35.912 25.071 1.00 0.00 H +ATOM 5007 HG21 THR H 117 28.304 35.910 23.488 1.00 0.00 H +ATOM 5008 HG22 THR H 117 26.981 36.654 23.938 1.00 0.00 H +ATOM 5009 HG23 THR H 117 28.304 37.483 23.671 1.00 0.00 H +ATOM 5010 N PRO H 118 25.480 38.488 26.256 1.00 0.00 N +ATOM 5011 CA PRO H 118 24.044 38.314 26.029 1.00 0.00 C +ATOM 5012 C PRO H 118 23.704 37.366 24.893 1.00 0.00 C +ATOM 5013 O PRO H 118 24.471 37.303 23.945 1.00 0.00 O +ATOM 5014 CB PRO H 118 23.565 39.729 25.785 1.00 0.00 C +ATOM 5015 CG PRO H 118 24.792 40.403 25.216 1.00 0.00 C +ATOM 5016 CD PRO H 118 25.914 39.863 26.083 1.00 0.00 C +ATOM 5017 HA PRO H 118 23.605 37.886 26.781 1.00 0.00 H +ATOM 5018 HB2 PRO H 118 22.820 39.755 25.165 1.00 0.00 H +ATOM 5019 HB3 PRO H 118 23.267 40.155 26.604 1.00 0.00 H +ATOM 5020 HG2 PRO H 118 24.922 40.181 24.281 1.00 0.00 H +ATOM 5021 HG3 PRO H 118 24.729 41.369 25.272 1.00 0.00 H +ATOM 5022 HD2 PRO H 118 26.779 39.925 25.647 1.00 0.00 H +ATOM 5023 HD3 PRO H 118 25.987 40.335 26.927 1.00 0.00 H +ATOM 5024 N PRO H 119 22.609 36.599 24.886 1.00 0.00 N +ATOM 5025 CA PRO H 119 22.275 35.715 23.783 1.00 0.00 C +ATOM 5026 C PRO H 119 21.787 36.452 22.542 1.00 0.00 C +ATOM 5027 O PRO H 119 21.285 37.579 22.582 1.00 0.00 O +ATOM 5028 CB PRO H 119 21.249 34.788 24.395 1.00 0.00 C +ATOM 5029 CG PRO H 119 20.475 35.696 25.335 1.00 0.00 C +ATOM 5030 CD PRO H 119 21.580 36.570 25.916 1.00 0.00 C +ATOM 5031 HA PRO H 119 23.043 35.236 23.434 1.00 0.00 H +ATOM 5032 HB2 PRO H 119 20.673 34.396 23.720 1.00 0.00 H +ATOM 5033 HB3 PRO H 119 21.668 34.054 24.871 1.00 0.00 H +ATOM 5034 HG2 PRO H 119 19.807 36.220 24.865 1.00 0.00 H +ATOM 5035 HG3 PRO H 119 20.010 35.194 26.023 1.00 0.00 H +ATOM 5036 HD2 PRO H 119 21.256 37.462 26.115 1.00 0.00 H +ATOM 5037 HD3 PRO H 119 21.922 36.201 26.745 1.00 0.00 H +ATOM 5038 N SER H 120 22.049 35.818 21.406 1.00 0.00 N +ATOM 5039 CA SER H 120 21.503 36.299 20.158 1.00 0.00 C +ATOM 5040 C SER H 120 20.239 35.468 19.948 1.00 0.00 C +ATOM 5041 O SER H 120 20.294 34.242 19.824 1.00 0.00 O +ATOM 5042 CB SER H 120 22.529 36.080 19.040 1.00 0.00 C +ATOM 5043 OG SER H 120 23.379 37.212 18.877 1.00 0.00 O +ATOM 5044 H SER H 120 22.538 35.113 21.342 1.00 0.00 H +ATOM 5045 HA SER H 120 21.299 37.247 20.161 1.00 0.00 H +ATOM 5046 HB2 SER H 120 23.066 35.298 19.242 1.00 0.00 H +ATOM 5047 HB3 SER H 120 22.067 35.899 18.207 1.00 0.00 H +ATOM 5048 HG SER H 120 23.930 37.063 18.261 1.00 0.00 H +ATOM 5049 N VAL H 121 19.074 36.127 19.967 1.00 0.00 N +ATOM 5050 CA VAL H 121 17.799 35.434 19.799 1.00 0.00 C +ATOM 5051 C VAL H 121 17.332 35.410 18.339 1.00 0.00 C +ATOM 5052 O VAL H 121 17.017 36.439 17.750 1.00 0.00 O +ATOM 5053 CB VAL H 121 16.747 36.123 20.718 1.00 0.00 C +ATOM 5054 CG1 VAL H 121 15.396 35.407 20.631 1.00 0.00 C +ATOM 5055 CG2 VAL H 121 17.234 36.074 22.160 1.00 0.00 C +ATOM 5056 H VAL H 121 19.005 36.977 20.076 1.00 0.00 H +ATOM 5057 HA VAL H 121 17.910 34.505 20.054 1.00 0.00 H +ATOM 5058 HB VAL H 121 16.637 37.041 20.425 1.00 0.00 H +ATOM 5059 HG11 VAL H 121 14.756 35.851 21.210 1.00 0.00 H +ATOM 5060 HG12 VAL H 121 15.075 35.431 19.716 1.00 0.00 H +ATOM 5061 HG13 VAL H 121 15.500 34.484 20.912 1.00 0.00 H +ATOM 5062 HG21 VAL H 121 16.582 36.502 22.737 1.00 0.00 H +ATOM 5063 HG22 VAL H 121 17.348 35.150 22.432 1.00 0.00 H +ATOM 5064 HG23 VAL H 121 18.082 36.539 22.231 1.00 0.00 H +ATOM 5065 N TYR H 122 17.279 34.230 17.716 1.00 0.00 N +ATOM 5066 CA TYR H 122 16.884 34.100 16.321 1.00 0.00 C +ATOM 5067 C TYR H 122 15.463 33.553 16.212 1.00 0.00 C +ATOM 5068 O TYR H 122 15.169 32.531 16.822 1.00 0.00 O +ATOM 5069 CB TYR H 122 17.884 33.168 15.597 1.00 0.00 C +ATOM 5070 CG TYR H 122 19.325 33.694 15.609 1.00 0.00 C +ATOM 5071 CD1 TYR H 122 19.602 35.022 15.234 1.00 0.00 C +ATOM 5072 CD2 TYR H 122 20.372 32.859 16.023 1.00 0.00 C +ATOM 5073 CE1 TYR H 122 20.909 35.518 15.294 1.00 0.00 C +ATOM 5074 CE2 TYR H 122 21.680 33.350 16.085 1.00 0.00 C +ATOM 5075 CZ TYR H 122 21.941 34.673 15.714 1.00 0.00 C +ATOM 5076 OH TYR H 122 23.235 35.162 15.773 1.00 0.00 O +ATOM 5077 H TYR H 122 17.473 33.483 18.096 1.00 0.00 H +ATOM 5078 HA TYR H 122 16.897 34.974 15.901 1.00 0.00 H +ATOM 5079 HB2 TYR H 122 17.862 32.294 16.016 1.00 0.00 H +ATOM 5080 HB3 TYR H 122 17.598 33.049 14.678 1.00 0.00 H +ATOM 5081 HD1 TYR H 122 18.912 35.574 14.944 1.00 0.00 H +ATOM 5082 HD2 TYR H 122 20.196 31.976 16.257 1.00 0.00 H +ATOM 5083 HE1 TYR H 122 21.089 36.399 15.057 1.00 0.00 H +ATOM 5084 HE2 TYR H 122 22.373 32.800 16.371 1.00 0.00 H +ATOM 5085 HH TYR H 122 23.254 35.944 15.466 1.00 0.00 H +ATOM 5086 N PRO H 123 14.532 34.196 15.481 1.00 0.00 N +ATOM 5087 CA PRO H 123 13.204 33.657 15.151 1.00 0.00 C +ATOM 5088 C PRO H 123 13.240 32.426 14.245 1.00 0.00 C +ATOM 5089 O PRO H 123 13.966 32.408 13.247 1.00 0.00 O +ATOM 5090 CB PRO H 123 12.481 34.837 14.527 1.00 0.00 C +ATOM 5091 CG PRO H 123 13.593 35.645 13.905 1.00 0.00 C +ATOM 5092 CD PRO H 123 14.676 35.564 14.975 1.00 0.00 C +ATOM 5093 HA PRO H 123 12.750 33.315 15.937 1.00 0.00 H +ATOM 5094 HB2 PRO H 123 11.835 34.549 13.863 1.00 0.00 H +ATOM 5095 HB3 PRO H 123 11.996 35.350 15.192 1.00 0.00 H +ATOM 5096 HG2 PRO H 123 13.887 35.269 13.061 1.00 0.00 H +ATOM 5097 HG3 PRO H 123 13.323 36.560 13.729 1.00 0.00 H +ATOM 5098 HD2 PRO H 123 15.559 35.720 14.606 1.00 0.00 H +ATOM 5099 HD3 PRO H 123 14.541 36.222 15.674 1.00 0.00 H +ATOM 5100 N LEU H 124 12.492 31.375 14.604 1.00 0.00 N +ATOM 5101 CA LEU H 124 12.433 30.154 13.817 1.00 0.00 C +ATOM 5102 C LEU H 124 11.030 29.945 13.248 1.00 0.00 C +ATOM 5103 O LEU H 124 10.102 29.445 13.890 1.00 0.00 O +ATOM 5104 CB LEU H 124 12.815 28.950 14.670 1.00 0.00 C +ATOM 5105 CG LEU H 124 14.116 28.921 15.472 1.00 0.00 C +ATOM 5106 CD1 LEU H 124 14.184 27.583 16.182 1.00 0.00 C +ATOM 5107 CD2 LEU H 124 15.328 29.123 14.584 1.00 0.00 C +ATOM 5108 H LEU H 124 12.006 31.358 15.314 1.00 0.00 H +ATOM 5109 HA LEU H 124 13.063 30.241 13.085 1.00 0.00 H +ATOM 5110 HB2 LEU H 124 12.092 28.810 15.301 1.00 0.00 H +ATOM 5111 HB3 LEU H 124 12.830 28.180 14.080 1.00 0.00 H +ATOM 5112 HG LEU H 124 14.123 29.649 16.113 1.00 0.00 H +ATOM 5113 HD11 LEU H 124 15.002 27.533 16.702 1.00 0.00 H +ATOM 5114 HD12 LEU H 124 13.420 27.491 16.772 1.00 0.00 H +ATOM 5115 HD13 LEU H 124 14.174 26.868 15.527 1.00 0.00 H +ATOM 5116 HD21 LEU H 124 16.133 29.099 15.125 1.00 0.00 H +ATOM 5117 HD22 LEU H 124 15.364 28.417 13.920 1.00 0.00 H +ATOM 5118 HD23 LEU H 124 15.264 29.982 14.139 1.00 0.00 H +ATOM 5119 N ALA H 125 10.905 30.354 11.983 1.00 0.00 N +ATOM 5120 CA ALA H 125 9.661 30.297 11.220 1.00 0.00 C +ATOM 5121 C ALA H 125 9.661 29.163 10.195 1.00 0.00 C +ATOM 5122 O ALA H 125 10.725 28.872 9.648 1.00 0.00 O +ATOM 5123 CB ALA H 125 9.467 31.619 10.490 1.00 0.00 C +ATOM 5124 H ALA H 125 11.562 30.681 11.535 1.00 0.00 H +ATOM 5125 HA ALA H 125 8.939 30.132 11.846 1.00 0.00 H +ATOM 5126 HB1 ALA H 125 8.642 31.589 9.980 1.00 0.00 H +ATOM 5127 HB2 ALA H 125 9.422 32.342 11.135 1.00 0.00 H +ATOM 5128 HB3 ALA H 125 10.213 31.769 9.889 1.00 0.00 H +ATOM 5129 N PRO H 126 8.548 28.477 9.871 1.00 0.00 N +ATOM 5130 CA PRO H 126 8.506 27.384 8.896 1.00 0.00 C +ATOM 5131 C PRO H 126 9.055 27.662 7.498 1.00 0.00 C +ATOM 5132 O PRO H 126 9.079 28.822 7.082 1.00 0.00 O +ATOM 5133 CB PRO H 126 7.044 26.971 8.891 1.00 0.00 C +ATOM 5134 CG PRO H 126 6.301 28.185 9.393 1.00 0.00 C +ATOM 5135 CD PRO H 126 7.234 28.652 10.487 1.00 0.00 C +ATOM 5136 HA PRO H 126 9.120 26.683 9.166 1.00 0.00 H +ATOM 5137 HB2 PRO H 126 6.751 26.722 8.000 1.00 0.00 H +ATOM 5138 HB3 PRO H 126 6.893 26.203 9.464 1.00 0.00 H +ATOM 5139 HG2 PRO H 126 6.180 28.855 8.702 1.00 0.00 H +ATOM 5140 HG3 PRO H 126 5.419 27.963 9.731 1.00 0.00 H +ATOM 5141 HD2 PRO H 126 7.070 29.576 10.733 1.00 0.00 H +ATOM 5142 HD3 PRO H 126 7.139 28.122 11.294 1.00 0.00 H +ATOM 5143 N SER H 134 -2.358 21.766 10.164 1.00 0.00 N +ATOM 5144 CA SER H 134 -3.408 21.849 11.169 1.00 0.00 C +ATOM 5145 C SER H 134 -3.056 22.764 12.342 1.00 0.00 C +ATOM 5146 O SER H 134 -3.764 23.720 12.680 1.00 0.00 O +ATOM 5147 CB SER H 134 -3.703 20.454 11.700 1.00 0.00 C +ATOM 5148 OG SER H 134 -4.744 20.510 12.664 1.00 0.00 O +ATOM 5149 HA SER H 134 -4.184 22.234 10.733 1.00 0.00 H +ATOM 5150 HB2 SER H 134 -3.960 19.870 10.970 1.00 0.00 H +ATOM 5151 HB3 SER H 134 -2.903 20.076 12.098 1.00 0.00 H +ATOM 5152 HG SER H 134 -4.902 19.737 12.951 1.00 0.00 H +ATOM 5153 N MET H 135 -1.930 22.380 12.952 1.00 0.00 N +ATOM 5154 CA MET H 135 -1.308 23.036 14.088 1.00 0.00 C +ATOM 5155 C MET H 135 0.109 23.350 13.648 1.00 0.00 C +ATOM 5156 O MET H 135 0.806 22.467 13.148 1.00 0.00 O +ATOM 5157 CB MET H 135 -1.246 22.100 15.273 1.00 0.00 C +ATOM 5158 CG MET H 135 -2.533 21.907 16.039 1.00 0.00 C +ATOM 5159 SD MET H 135 -2.596 23.090 17.398 1.00 0.00 S +ATOM 5160 CE MET H 135 -1.920 22.079 18.683 1.00 0.00 C +ATOM 5161 H MET H 135 -1.489 21.689 12.693 1.00 0.00 H +ATOM 5162 HA MET H 135 -1.807 23.825 14.351 1.00 0.00 H +ATOM 5163 HB2 MET H 135 -0.944 21.233 14.961 1.00 0.00 H +ATOM 5164 HB3 MET H 135 -0.572 22.431 15.888 1.00 0.00 H +ATOM 5165 HG2 MET H 135 -3.294 22.032 15.451 1.00 0.00 H +ATOM 5166 HG3 MET H 135 -2.586 21.001 16.382 1.00 0.00 H +ATOM 5167 HE1 MET H 135 -1.885 22.586 19.509 1.00 0.00 H +ATOM 5168 HE2 MET H 135 -2.480 21.297 18.808 1.00 0.00 H +ATOM 5169 HE3 MET H 135 -1.024 21.799 18.438 1.00 0.00 H +ATOM 5170 N VAL H 136 0.560 24.594 13.811 1.00 0.00 N +ATOM 5171 CA VAL H 136 1.914 24.981 13.432 1.00 0.00 C +ATOM 5172 C VAL H 136 2.861 25.105 14.636 1.00 0.00 C +ATOM 5173 O VAL H 136 2.441 25.396 15.756 1.00 0.00 O +ATOM 5174 CB VAL H 136 1.779 26.308 12.612 1.00 0.00 C +ATOM 5175 CG1 VAL H 136 1.271 27.452 13.484 1.00 0.00 C +ATOM 5176 CG2 VAL H 136 3.124 26.643 11.988 1.00 0.00 C +ATOM 5177 H VAL H 136 0.090 25.233 14.143 1.00 0.00 H +ATOM 5178 HA VAL H 136 2.329 24.291 12.891 1.00 0.00 H +ATOM 5179 HB VAL H 136 1.123 26.182 11.908 1.00 0.00 H +ATOM 5180 HG11 VAL H 136 1.198 28.258 12.950 1.00 0.00 H +ATOM 5181 HG12 VAL H 136 0.400 27.223 13.844 1.00 0.00 H +ATOM 5182 HG13 VAL H 136 1.892 27.603 14.214 1.00 0.00 H +ATOM 5183 HG21 VAL H 136 3.049 27.465 11.478 1.00 0.00 H +ATOM 5184 HG22 VAL H 136 3.786 26.757 12.688 1.00 0.00 H +ATOM 5185 HG23 VAL H 136 3.397 25.922 11.400 1.00 0.00 H +ATOM 5186 N THR H 137 4.147 24.817 14.416 1.00 0.00 N +ATOM 5187 CA THR H 137 5.165 24.973 15.438 1.00 0.00 C +ATOM 5188 C THR H 137 6.148 26.039 14.981 1.00 0.00 C +ATOM 5189 O THR H 137 6.611 26.061 13.837 1.00 0.00 O +ATOM 5190 CB THR H 137 5.927 23.666 15.675 1.00 0.00 C +ATOM 5191 OG1 THR H 137 4.942 22.735 16.074 1.00 0.00 O +ATOM 5192 CG2 THR H 137 7.003 23.745 16.753 1.00 0.00 C +ATOM 5193 H THR H 137 4.447 24.525 13.665 1.00 0.00 H +ATOM 5194 HA THR H 137 4.733 25.227 16.268 1.00 0.00 H +ATOM 5195 HB THR H 137 6.402 23.427 14.864 1.00 0.00 H +ATOM 5196 HG1 THR H 137 4.865 22.750 16.910 1.00 0.00 H +ATOM 5197 HG21 THR H 137 7.437 22.882 16.842 1.00 0.00 H +ATOM 5198 HG22 THR H 137 7.661 24.413 16.505 1.00 0.00 H +ATOM 5199 HG23 THR H 137 6.597 23.991 17.599 1.00 0.00 H +ATOM 5200 N LEU H 138 6.410 26.953 15.922 1.00 0.00 N +ATOM 5201 CA LEU H 138 7.353 28.053 15.765 1.00 0.00 C +ATOM 5202 C LEU H 138 8.466 27.896 16.790 1.00 0.00 C +ATOM 5203 O LEU H 138 8.420 26.980 17.617 1.00 0.00 O +ATOM 5204 CB LEU H 138 6.629 29.365 15.989 1.00 0.00 C +ATOM 5205 CG LEU H 138 5.458 29.641 15.075 1.00 0.00 C +ATOM 5206 CD1 LEU H 138 4.770 30.896 15.513 1.00 0.00 C +ATOM 5207 CD2 LEU H 138 5.954 29.757 13.649 1.00 0.00 C +ATOM 5208 H LEU H 138 6.028 26.945 16.693 1.00 0.00 H +ATOM 5209 HA LEU H 138 7.731 28.045 14.872 1.00 0.00 H +ATOM 5210 HB2 LEU H 138 6.313 29.387 16.906 1.00 0.00 H +ATOM 5211 HB3 LEU H 138 7.269 30.088 15.892 1.00 0.00 H +ATOM 5212 HG LEU H 138 4.819 28.913 15.119 1.00 0.00 H +ATOM 5213 HD11 LEU H 138 4.018 31.074 14.927 1.00 0.00 H +ATOM 5214 HD12 LEU H 138 4.452 30.790 16.423 1.00 0.00 H +ATOM 5215 HD13 LEU H 138 5.394 31.638 15.473 1.00 0.00 H +ATOM 5216 HD21 LEU H 138 5.205 29.934 13.059 1.00 0.00 H +ATOM 5217 HD22 LEU H 138 6.593 30.484 13.587 1.00 0.00 H +ATOM 5218 HD23 LEU H 138 6.382 28.927 13.387 1.00 0.00 H +ATOM 5219 N GLY H 139 9.482 28.769 16.768 1.00 0.00 N +ATOM 5220 CA GLY H 139 10.552 28.673 17.751 1.00 0.00 C +ATOM 5221 C GLY H 139 11.423 29.912 17.882 1.00 0.00 C +ATOM 5222 O GLY H 139 11.262 30.896 17.170 1.00 0.00 O +ATOM 5223 H GLY H 139 9.564 29.410 16.201 1.00 0.00 H +ATOM 5224 HA2 GLY H 139 10.160 28.478 18.617 1.00 0.00 H +ATOM 5225 HA3 GLY H 139 11.118 27.920 17.519 1.00 0.00 H +ATOM 5226 N CYS H 140 12.322 29.876 18.866 1.00 0.00 N +ATOM 5227 CA CYS H 140 13.348 30.889 19.071 1.00 0.00 C +ATOM 5228 C CYS H 140 14.615 30.153 19.479 1.00 0.00 C +ATOM 5229 O CYS H 140 14.561 29.192 20.251 1.00 0.00 O +ATOM 5230 CB CYS H 140 13.010 31.861 20.186 1.00 0.00 C +ATOM 5231 SG CYS H 140 11.992 33.220 19.590 1.00 0.00 S +ATOM 5232 H CYS H 140 12.350 29.242 19.447 1.00 0.00 H +ATOM 5233 HA CYS H 140 13.438 31.401 18.252 1.00 0.00 H +ATOM 5234 HB2 CYS H 140 12.543 31.392 20.895 1.00 0.00 H +ATOM 5235 HB3 CYS H 140 13.829 32.212 20.570 1.00 0.00 H +ATOM 5236 N LEU H 141 15.750 30.552 18.889 1.00 0.00 N +ATOM 5237 CA LEU H 141 17.042 29.986 19.229 1.00 0.00 C +ATOM 5238 C LEU H 141 17.806 31.059 19.992 1.00 0.00 C +ATOM 5239 O LEU H 141 18.085 32.151 19.506 1.00 0.00 O +ATOM 5240 CB LEU H 141 17.791 29.596 17.955 1.00 0.00 C +ATOM 5241 CG LEU H 141 19.152 28.887 18.056 1.00 0.00 C +ATOM 5242 CD1 LEU H 141 18.975 27.497 18.637 1.00 0.00 C +ATOM 5243 CD2 LEU H 141 19.783 28.789 16.669 1.00 0.00 C +ATOM 5244 H LEU H 141 15.782 31.159 18.281 1.00 0.00 H +ATOM 5245 HA LEU H 141 16.945 29.186 19.769 1.00 0.00 H +ATOM 5246 HB2 LEU H 141 17.204 29.023 17.438 1.00 0.00 H +ATOM 5247 HB3 LEU H 141 17.924 30.406 17.438 1.00 0.00 H +ATOM 5248 HG LEU H 141 19.733 29.400 18.639 1.00 0.00 H +ATOM 5249 HD11 LEU H 141 19.838 27.059 18.697 1.00 0.00 H +ATOM 5250 HD12 LEU H 141 18.585 27.563 19.523 1.00 0.00 H +ATOM 5251 HD13 LEU H 141 18.389 26.979 18.064 1.00 0.00 H +ATOM 5252 HD21 LEU H 141 20.641 28.342 16.735 1.00 0.00 H +ATOM 5253 HD22 LEU H 141 19.199 28.283 16.083 1.00 0.00 H +ATOM 5254 HD23 LEU H 141 19.910 29.680 16.307 1.00 0.00 H +ATOM 5255 N VAL H 142 18.119 30.723 21.238 1.00 0.00 N +ATOM 5256 CA VAL H 142 18.830 31.600 22.156 1.00 0.00 C +ATOM 5257 C VAL H 142 20.273 31.104 22.156 1.00 0.00 C +ATOM 5258 O VAL H 142 20.682 30.232 22.930 1.00 0.00 O +ATOM 5259 CB VAL H 142 18.137 31.470 23.530 1.00 0.00 C +ATOM 5260 CG1 VAL H 142 18.794 32.393 24.541 1.00 0.00 C +ATOM 5261 CG2 VAL H 142 16.659 31.843 23.401 1.00 0.00 C +ATOM 5262 H VAL H 142 17.918 29.960 21.580 1.00 0.00 H +ATOM 5263 HA VAL H 142 18.822 32.540 21.916 1.00 0.00 H +ATOM 5264 HB VAL H 142 18.220 30.552 23.832 1.00 0.00 H +ATOM 5265 HG11 VAL H 142 18.350 32.302 25.399 1.00 0.00 H +ATOM 5266 HG12 VAL H 142 19.730 32.156 24.635 1.00 0.00 H +ATOM 5267 HG13 VAL H 142 18.722 33.311 24.236 1.00 0.00 H +ATOM 5268 HG21 VAL H 142 16.227 31.760 24.266 1.00 0.00 H +ATOM 5269 HG22 VAL H 142 16.582 32.758 23.088 1.00 0.00 H +ATOM 5270 HG23 VAL H 142 16.229 31.248 22.767 1.00 0.00 H +ATOM 5271 N LYS H 143 21.058 31.715 21.263 1.00 0.00 N +ATOM 5272 CA LYS H 143 22.402 31.239 20.975 1.00 0.00 C +ATOM 5273 C LYS H 143 23.538 32.098 21.480 1.00 0.00 C +ATOM 5274 O LYS H 143 23.524 33.326 21.424 1.00 0.00 O +ATOM 5275 CB LYS H 143 22.575 31.058 19.452 1.00 0.00 C +ATOM 5276 CG LYS H 143 23.878 30.391 19.010 1.00 0.00 C +ATOM 5277 CD LYS H 143 23.867 29.976 17.554 1.00 0.00 C +ATOM 5278 CE LYS H 143 25.087 29.138 17.195 1.00 0.00 C +ATOM 5279 NZ LYS H 143 25.085 27.852 17.879 1.00 0.00 N +ATOM 5280 H LYS H 143 20.824 32.410 20.814 1.00 0.00 H +ATOM 5281 HA LYS H 143 22.467 30.403 21.463 1.00 0.00 H +ATOM 5282 HB2 LYS H 143 21.832 30.532 19.119 1.00 0.00 H +ATOM 5283 HB3 LYS H 143 22.517 31.930 19.030 1.00 0.00 H +ATOM 5284 HG2 LYS H 143 24.616 31.002 19.161 1.00 0.00 H +ATOM 5285 HG3 LYS H 143 24.039 29.610 19.562 1.00 0.00 H +ATOM 5286 HD2 LYS H 143 23.061 29.470 17.368 1.00 0.00 H +ATOM 5287 HD3 LYS H 143 23.841 30.767 16.993 1.00 0.00 H +ATOM 5288 HE2 LYS H 143 25.109 28.994 16.236 1.00 0.00 H +ATOM 5289 HE3 LYS H 143 25.893 29.626 17.427 1.00 0.00 H +ATOM 5290 HZ1 LYS H 143 25.820 27.779 18.376 1.00 0.00 H +ATOM 5291 HZ2 LYS H 143 24.367 27.795 18.402 1.00 0.00 H +ATOM 5292 HZ3 LYS H 143 25.067 27.196 17.278 1.00 0.00 H +ATOM 5293 N GLY H 144 24.519 31.331 21.963 1.00 0.00 N +ATOM 5294 CA GLY H 144 25.817 31.825 22.382 1.00 0.00 C +ATOM 5295 C GLY H 144 25.844 32.841 23.503 1.00 0.00 C +ATOM 5296 O GLY H 144 26.330 33.949 23.286 1.00 0.00 O +ATOM 5297 H GLY H 144 24.437 30.480 22.056 1.00 0.00 H +ATOM 5298 HA2 GLY H 144 26.354 31.064 22.653 1.00 0.00 H +ATOM 5299 HA3 GLY H 144 26.252 32.219 21.610 1.00 0.00 H +ATOM 5300 N TYR H 145 25.342 32.503 24.692 1.00 0.00 N +ATOM 5301 CA TYR H 145 25.399 33.417 25.830 1.00 0.00 C +ATOM 5302 C TYR H 145 26.252 32.906 26.993 1.00 0.00 C +ATOM 5303 O TYR H 145 26.592 31.724 27.063 1.00 0.00 O +ATOM 5304 CB TYR H 145 23.975 33.703 26.357 1.00 0.00 C +ATOM 5305 CG TYR H 145 23.192 32.507 26.888 1.00 0.00 C +ATOM 5306 CD1 TYR H 145 22.540 31.641 26.011 1.00 0.00 C +ATOM 5307 CD2 TYR H 145 23.148 32.269 28.260 1.00 0.00 C +ATOM 5308 CE1 TYR H 145 21.849 30.533 26.497 1.00 0.00 C +ATOM 5309 CE2 TYR H 145 22.460 31.163 28.755 1.00 0.00 C +ATOM 5310 CZ TYR H 145 21.818 30.303 27.870 1.00 0.00 C +ATOM 5311 OH TYR H 145 21.171 29.194 28.367 1.00 0.00 O +ATOM 5312 H TYR H 145 24.964 31.748 24.859 1.00 0.00 H +ATOM 5313 HA TYR H 145 25.819 34.224 25.494 1.00 0.00 H +ATOM 5314 HB2 TYR H 145 24.040 34.362 27.066 1.00 0.00 H +ATOM 5315 HB3 TYR H 145 23.462 34.108 25.640 1.00 0.00 H +ATOM 5316 HD1 TYR H 145 22.567 31.804 25.096 1.00 0.00 H +ATOM 5317 HD2 TYR H 145 23.578 32.849 28.846 1.00 0.00 H +ATOM 5318 HE1 TYR H 145 21.414 29.955 25.912 1.00 0.00 H +ATOM 5319 HE2 TYR H 145 22.430 31.001 29.670 1.00 0.00 H +ATOM 5320 HH TYR H 145 20.555 29.437 28.884 1.00 0.00 H +ATOM 5321 N PHE H 146 26.598 33.781 27.937 1.00 0.00 N +ATOM 5322 CA PHE H 146 27.289 33.364 29.147 1.00 0.00 C +ATOM 5323 C PHE H 146 27.082 34.426 30.226 1.00 0.00 C +ATOM 5324 O PHE H 146 27.201 35.613 29.931 1.00 0.00 O +ATOM 5325 CB PHE H 146 28.788 33.183 28.890 1.00 0.00 C +ATOM 5326 CG PHE H 146 29.445 32.328 29.973 1.00 0.00 C +ATOM 5327 CD1 PHE H 146 29.358 30.929 29.912 1.00 0.00 C +ATOM 5328 CD2 PHE H 146 30.117 32.943 31.039 1.00 0.00 C +ATOM 5329 CE1 PHE H 146 29.937 30.156 30.921 1.00 0.00 C +ATOM 5330 CE2 PHE H 146 30.690 32.155 32.039 1.00 0.00 C +ATOM 5331 CZ PHE H 146 30.600 30.766 31.983 1.00 0.00 C +ATOM 5332 H PHE H 146 26.439 34.625 27.891 1.00 0.00 H +ATOM 5333 HA PHE H 146 26.926 32.512 29.437 1.00 0.00 H +ATOM 5334 HB2 PHE H 146 28.921 32.767 28.024 1.00 0.00 H +ATOM 5335 HB3 PHE H 146 29.219 34.052 28.857 1.00 0.00 H +ATOM 5336 HD1 PHE H 146 28.917 30.519 29.203 1.00 0.00 H +ATOM 5337 HD2 PHE H 146 30.181 33.870 31.080 1.00 0.00 H +ATOM 5338 HE1 PHE H 146 29.879 29.229 30.883 1.00 0.00 H +ATOM 5339 HE2 PHE H 146 31.135 32.560 32.748 1.00 0.00 H +ATOM 5340 HZ PHE H 146 30.982 30.247 32.654 1.00 0.00 H +ATOM 5341 N PRO H 147 26.753 34.101 31.484 1.00 0.00 N +ATOM 5342 CA PRO H 147 26.471 32.760 31.981 1.00 0.00 C +ATOM 5343 C PRO H 147 24.993 32.379 32.042 1.00 0.00 C +ATOM 5344 O PRO H 147 24.124 33.107 31.579 1.00 0.00 O +ATOM 5345 CB PRO H 147 27.146 32.800 33.316 1.00 0.00 C +ATOM 5346 CG PRO H 147 26.715 34.154 33.838 1.00 0.00 C +ATOM 5347 CD PRO H 147 26.915 35.028 32.605 1.00 0.00 C +ATOM 5348 HA PRO H 147 26.794 32.062 31.390 1.00 0.00 H +ATOM 5349 HB2 PRO H 147 26.854 32.077 33.893 1.00 0.00 H +ATOM 5350 HB3 PRO H 147 28.110 32.730 33.239 1.00 0.00 H +ATOM 5351 HG2 PRO H 147 25.793 34.153 34.140 1.00 0.00 H +ATOM 5352 HG3 PRO H 147 27.258 34.447 34.586 1.00 0.00 H +ATOM 5353 HD2 PRO H 147 26.264 35.746 32.569 1.00 0.00 H +ATOM 5354 HD3 PRO H 147 27.793 35.441 32.601 1.00 0.00 H +ATOM 5355 N GLU H 148 24.698 31.205 32.599 1.00 0.00 N +ATOM 5356 CA GLU H 148 23.337 30.796 32.951 1.00 0.00 C +ATOM 5357 C GLU H 148 22.782 31.713 34.051 1.00 0.00 C +ATOM 5358 O GLU H 148 23.579 32.280 34.799 1.00 0.00 O +ATOM 5359 CB GLU H 148 23.332 29.367 33.476 1.00 0.00 C +ATOM 5360 CG GLU H 148 23.528 28.310 32.419 1.00 0.00 C +ATOM 5361 CD GLU H 148 22.265 27.844 31.695 1.00 0.00 C +ATOM 5362 OE1 GLU H 148 21.512 28.671 31.168 1.00 0.00 O +ATOM 5363 OE2 GLU H 148 22.045 26.629 31.661 1.00 0.00 O +ATOM 5364 H GLU H 148 25.293 30.613 32.786 1.00 0.00 H +ATOM 5365 HA GLU H 148 22.788 30.856 32.154 1.00 0.00 H +ATOM 5366 HB2 GLU H 148 24.032 29.277 34.141 1.00 0.00 H +ATOM 5367 HB3 GLU H 148 22.489 29.204 33.928 1.00 0.00 H +ATOM 5368 HG2 GLU H 148 24.151 28.650 31.758 1.00 0.00 H +ATOM 5369 HG3 GLU H 148 23.946 27.538 32.832 1.00 0.00 H +ATOM 5370 N PRO H 149 21.474 31.945 34.228 1.00 0.00 N +ATOM 5371 CA PRO H 149 20.384 31.443 33.398 1.00 0.00 C +ATOM 5372 C PRO H 149 19.872 32.385 32.299 1.00 0.00 C +ATOM 5373 O PRO H 149 20.270 33.538 32.122 1.00 0.00 O +ATOM 5374 CB PRO H 149 19.328 31.113 34.428 1.00 0.00 C +ATOM 5375 CG PRO H 149 19.399 32.362 35.295 1.00 0.00 C +ATOM 5376 CD PRO H 149 20.918 32.585 35.422 1.00 0.00 C +ATOM 5377 HA PRO H 149 20.673 30.693 32.856 1.00 0.00 H +ATOM 5378 HB2 PRO H 149 18.452 30.986 34.032 1.00 0.00 H +ATOM 5379 HB3 PRO H 149 19.534 30.306 34.924 1.00 0.00 H +ATOM 5380 HG2 PRO H 149 18.956 33.118 34.879 1.00 0.00 H +ATOM 5381 HG3 PRO H 149 18.979 32.228 36.159 1.00 0.00 H +ATOM 5382 HD2 PRO H 149 21.137 33.530 35.453 1.00 0.00 H +ATOM 5383 HD3 PRO H 149 21.268 32.186 36.234 1.00 0.00 H +ATOM 5384 N VAL H 150 18.909 31.820 31.585 1.00 0.00 N +ATOM 5385 CA VAL H 150 18.118 32.543 30.621 1.00 0.00 C +ATOM 5386 C VAL H 150 16.679 32.125 30.914 1.00 0.00 C +ATOM 5387 O VAL H 150 16.450 31.005 31.382 1.00 0.00 O +ATOM 5388 CB VAL H 150 18.634 32.145 29.199 1.00 0.00 C +ATOM 5389 CG1 VAL H 150 17.533 31.845 28.194 1.00 0.00 C +ATOM 5390 CG2 VAL H 150 19.391 33.345 28.662 1.00 0.00 C +ATOM 5391 H VAL H 150 18.698 30.989 31.653 1.00 0.00 H +ATOM 5392 HA VAL H 150 18.178 33.510 30.666 1.00 0.00 H +ATOM 5393 HB VAL H 150 19.162 31.338 29.300 1.00 0.00 H +ATOM 5394 HG11 VAL H 150 17.929 31.607 27.341 1.00 0.00 H +ATOM 5395 HG12 VAL H 150 16.993 31.106 28.516 1.00 0.00 H +ATOM 5396 HG13 VAL H 150 16.974 32.630 28.083 1.00 0.00 H +ATOM 5397 HG21 VAL H 150 19.732 33.143 27.776 1.00 0.00 H +ATOM 5398 HG22 VAL H 150 18.795 34.108 28.612 1.00 0.00 H +ATOM 5399 HG23 VAL H 150 20.132 33.552 29.253 1.00 0.00 H +ATOM 5400 N THR H 151 15.688 33.013 30.747 1.00 0.00 N +ATOM 5401 CA THR H 151 14.287 32.595 30.836 1.00 0.00 C +ATOM 5402 C THR H 151 13.489 33.026 29.608 1.00 0.00 C +ATOM 5403 O THR H 151 13.510 34.187 29.193 1.00 0.00 O +ATOM 5404 CB THR H 151 13.558 33.149 32.106 1.00 0.00 C +ATOM 5405 OG1 THR H 151 13.865 34.527 32.215 1.00 0.00 O +ATOM 5406 CG2 THR H 151 13.932 32.389 33.362 1.00 0.00 C +ATOM 5407 H THR H 151 15.806 33.849 30.584 1.00 0.00 H +ATOM 5408 HA THR H 151 14.320 31.627 30.893 1.00 0.00 H +ATOM 5409 HB THR H 151 12.601 33.028 32.008 1.00 0.00 H +ATOM 5410 HG1 THR H 151 13.737 34.902 31.474 1.00 0.00 H +ATOM 5411 HG21 THR H 151 13.459 32.765 34.121 1.00 0.00 H +ATOM 5412 HG22 THR H 151 13.689 31.455 33.260 1.00 0.00 H +ATOM 5413 HG23 THR H 151 14.888 32.459 33.510 1.00 0.00 H +ATOM 5414 N VAL H 152 12.773 32.051 29.030 1.00 0.00 N +ATOM 5415 CA VAL H 152 11.982 32.237 27.819 1.00 0.00 C +ATOM 5416 C VAL H 152 10.483 32.178 28.096 1.00 0.00 C +ATOM 5417 O VAL H 152 10.008 31.255 28.751 1.00 0.00 O +ATOM 5418 CB VAL H 152 12.330 31.141 26.758 1.00 0.00 C +ATOM 5419 CG1 VAL H 152 11.651 31.434 25.420 1.00 0.00 C +ATOM 5420 CG2 VAL H 152 13.832 31.098 26.539 1.00 0.00 C +ATOM 5421 H VAL H 152 12.737 31.250 29.342 1.00 0.00 H +ATOM 5422 HA VAL H 152 12.203 33.118 27.480 1.00 0.00 H +ATOM 5423 HB VAL H 152 12.012 30.289 27.095 1.00 0.00 H +ATOM 5424 HG11 VAL H 152 11.882 30.742 24.781 1.00 0.00 H +ATOM 5425 HG12 VAL H 152 10.689 31.452 25.542 1.00 0.00 H +ATOM 5426 HG13 VAL H 152 11.951 32.294 25.086 1.00 0.00 H +ATOM 5427 HG21 VAL H 152 14.044 30.418 25.881 1.00 0.00 H +ATOM 5428 HG22 VAL H 152 14.138 31.962 26.220 1.00 0.00 H +ATOM 5429 HG23 VAL H 152 14.275 30.887 27.376 1.00 0.00 H +ATOM 5430 N THR H 153 9.724 33.186 27.656 1.00 0.00 N +ATOM 5431 CA THR H 153 8.272 33.135 27.642 1.00 0.00 C +ATOM 5432 C THR H 153 7.812 33.353 26.202 1.00 0.00 C +ATOM 5433 O THR H 153 8.572 33.742 25.321 1.00 0.00 O +ATOM 5434 CB THR H 153 7.584 34.231 28.521 1.00 0.00 C +ATOM 5435 OG1 THR H 153 8.094 35.485 28.111 1.00 0.00 O +ATOM 5436 CG2 THR H 153 7.790 34.009 30.002 1.00 0.00 C +ATOM 5437 H THR H 153 10.048 33.924 27.355 1.00 0.00 H +ATOM 5438 HA THR H 153 8.018 32.273 28.007 1.00 0.00 H +ATOM 5439 HB THR H 153 6.624 34.191 28.390 1.00 0.00 H +ATOM 5440 HG1 THR H 153 8.207 35.975 28.784 1.00 0.00 H +ATOM 5441 HG21 THR H 153 7.345 34.713 30.500 1.00 0.00 H +ATOM 5442 HG22 THR H 153 7.418 33.150 30.255 1.00 0.00 H +ATOM 5443 HG23 THR H 153 8.739 34.022 30.202 1.00 0.00 H +ATOM 5444 N TRP H 154 6.542 33.061 25.952 1.00 0.00 N +ATOM 5445 CA TRP H 154 5.903 33.256 24.663 1.00 0.00 C +ATOM 5446 C TRP H 154 4.643 34.072 24.916 1.00 0.00 C +ATOM 5447 O TRP H 154 3.832 33.758 25.795 1.00 0.00 O +ATOM 5448 CB TRP H 154 5.545 31.906 24.036 1.00 0.00 C +ATOM 5449 CG TRP H 154 6.743 31.179 23.434 1.00 0.00 C +ATOM 5450 CD1 TRP H 154 7.396 30.192 24.117 1.00 0.00 C +ATOM 5451 CD2 TRP H 154 7.269 31.387 22.182 1.00 0.00 C +ATOM 5452 NE1 TRP H 154 8.327 29.762 23.310 1.00 0.00 N +ATOM 5453 CE2 TRP H 154 8.300 30.432 22.144 1.00 0.00 C +ATOM 5454 CE3 TRP H 154 7.025 32.219 21.079 1.00 0.00 C +ATOM 5455 CZ2 TRP H 154 9.100 30.302 21.001 1.00 0.00 C +ATOM 5456 CZ3 TRP H 154 7.824 32.087 19.937 1.00 0.00 C +ATOM 5457 CH2 TRP H 154 8.846 31.134 19.902 1.00 0.00 C +ATOM 5458 H TRP H 154 6.014 32.734 26.547 1.00 0.00 H +ATOM 5459 HA TRP H 154 6.496 33.714 24.048 1.00 0.00 H +ATOM 5460 HB2 TRP H 154 5.139 31.341 24.712 1.00 0.00 H +ATOM 5461 HB3 TRP H 154 4.879 32.045 23.345 1.00 0.00 H +ATOM 5462 HD1 TRP H 154 7.215 29.890 24.978 1.00 0.00 H +ATOM 5463 HE1 TRP H 154 8.884 29.134 23.499 1.00 0.00 H +ATOM 5464 HE3 TRP H 154 6.342 32.850 21.106 1.00 0.00 H +ATOM 5465 HZ2 TRP H 154 9.787 29.675 20.972 1.00 0.00 H +ATOM 5466 HZ3 TRP H 154 7.675 32.634 19.200 1.00 0.00 H +ATOM 5467 HH2 TRP H 154 9.367 31.051 19.136 1.00 0.00 H +ATOM 5468 N ASN H 155 4.533 35.167 24.156 1.00 0.00 N +ATOM 5469 CA ASN H 155 3.448 36.124 24.258 1.00 0.00 C +ATOM 5470 C ASN H 155 3.176 36.619 25.668 1.00 0.00 C +ATOM 5471 O ASN H 155 2.034 36.741 26.107 1.00 0.00 O +ATOM 5472 CB ASN H 155 2.182 35.500 23.652 1.00 0.00 C +ATOM 5473 CG ASN H 155 2.153 35.574 22.131 1.00 0.00 C +ATOM 5474 OD1 ASN H 155 3.093 36.044 21.499 1.00 0.00 O +ATOM 5475 ND2 ASN H 155 1.073 35.134 21.490 1.00 0.00 N +ATOM 5476 H ASN H 155 5.109 35.372 23.551 1.00 0.00 H +ATOM 5477 HA ASN H 155 3.720 36.913 23.764 1.00 0.00 H +ATOM 5478 HB2 ASN H 155 2.121 34.572 23.927 1.00 0.00 H +ATOM 5479 HB3 ASN H 155 1.402 35.953 24.008 1.00 0.00 H +ATOM 5480 HD21 ASN H 155 1.034 35.179 20.632 1.00 0.00 H +ATOM 5481 HD22 ASN H 155 0.414 34.804 21.934 1.00 0.00 H +ATOM 5482 N SER H 156 4.283 36.871 26.381 1.00 0.00 N +ATOM 5483 CA SER H 156 4.285 37.359 27.761 1.00 0.00 C +ATOM 5484 C SER H 156 3.587 36.434 28.772 1.00 0.00 C +ATOM 5485 O SER H 156 2.911 36.867 29.713 1.00 0.00 O +ATOM 5486 CB SER H 156 3.650 38.764 27.779 1.00 0.00 C +ATOM 5487 OG SER H 156 4.343 39.674 26.942 1.00 0.00 O +ATOM 5488 H SER H 156 5.074 36.758 26.062 1.00 0.00 H +ATOM 5489 HA SER H 156 5.210 37.384 28.053 1.00 0.00 H +ATOM 5490 HB2 SER H 156 2.725 38.703 27.493 1.00 0.00 H +ATOM 5491 HB3 SER H 156 3.644 39.103 28.688 1.00 0.00 H +ATOM 5492 HG SER H 156 3.933 39.752 26.213 1.00 0.00 H +ATOM 5493 N GLY H 157 3.759 35.122 28.586 1.00 0.00 N +ATOM 5494 CA GLY H 157 3.138 34.148 29.463 1.00 0.00 C +ATOM 5495 C GLY H 157 1.747 33.729 29.020 1.00 0.00 C +ATOM 5496 O GLY H 157 1.116 32.954 29.737 1.00 0.00 O +ATOM 5497 H GLY H 157 4.234 34.783 27.954 1.00 0.00 H +ATOM 5498 HA2 GLY H 157 3.704 33.362 29.512 1.00 0.00 H +ATOM 5499 HA3 GLY H 157 3.086 34.517 30.359 1.00 0.00 H +ATOM 5500 N SER H 158 1.217 34.207 27.882 1.00 0.00 N +ATOM 5501 CA SER H 158 -0.089 33.748 27.417 1.00 0.00 C +ATOM 5502 C SER H 158 -0.092 32.433 26.668 1.00 0.00 C +ATOM 5503 O SER H 158 -1.123 31.763 26.636 1.00 0.00 O +ATOM 5504 CB SER H 158 -0.737 34.764 26.527 1.00 0.00 C +ATOM 5505 OG SER H 158 -1.189 35.753 27.421 1.00 0.00 O +ATOM 5506 H SER H 158 1.597 34.789 27.376 1.00 0.00 H +ATOM 5507 HA SER H 158 -0.581 33.616 28.242 1.00 0.00 H +ATOM 5508 HB2 SER H 158 -0.108 35.126 25.883 1.00 0.00 H +ATOM 5509 HB3 SER H 158 -1.470 34.379 26.022 1.00 0.00 H +ATOM 5510 HG SER H 158 -1.568 36.367 26.991 1.00 0.00 H +ATOM 5511 N LEU H 159 1.027 32.038 26.052 1.00 0.00 N +ATOM 5512 CA LEU H 159 1.113 30.729 25.428 1.00 0.00 C +ATOM 5513 C LEU H 159 1.995 29.919 26.348 1.00 0.00 C +ATOM 5514 O LEU H 159 2.984 30.440 26.855 1.00 0.00 O +ATOM 5515 CB LEU H 159 1.712 30.856 24.028 1.00 0.00 C +ATOM 5516 CG LEU H 159 0.802 31.585 23.044 1.00 0.00 C +ATOM 5517 CD1 LEU H 159 1.557 31.830 21.758 1.00 0.00 C +ATOM 5518 CD2 LEU H 159 -0.464 30.762 22.797 1.00 0.00 C +ATOM 5519 H LEU H 159 1.740 32.515 25.988 1.00 0.00 H +ATOM 5520 HA LEU H 159 0.248 30.306 25.312 1.00 0.00 H +ATOM 5521 HB2 LEU H 159 2.558 31.328 24.087 1.00 0.00 H +ATOM 5522 HB3 LEU H 159 1.905 29.970 23.684 1.00 0.00 H +ATOM 5523 HG LEU H 159 0.533 32.441 23.412 1.00 0.00 H +ATOM 5524 HD11 LEU H 159 0.983 32.293 21.129 1.00 0.00 H +ATOM 5525 HD12 LEU H 159 2.340 32.373 21.941 1.00 0.00 H +ATOM 5526 HD13 LEU H 159 1.834 30.981 21.378 1.00 0.00 H +ATOM 5527 HD21 LEU H 159 -1.038 31.231 22.171 1.00 0.00 H +ATOM 5528 HD22 LEU H 159 -0.222 29.898 22.428 1.00 0.00 H +ATOM 5529 HD23 LEU H 159 -0.936 30.635 23.635 1.00 0.00 H +ATOM 5530 N SER H 160 1.686 28.641 26.573 1.00 0.00 N +ATOM 5531 CA SER H 160 2.372 27.890 27.609 1.00 0.00 C +ATOM 5532 C SER H 160 2.390 26.390 27.428 1.00 0.00 C +ATOM 5533 O SER H 160 3.441 25.753 27.491 1.00 0.00 O +ATOM 5534 CB SER H 160 1.724 28.231 28.954 1.00 0.00 C +ATOM 5535 OG SER H 160 2.244 27.468 30.027 1.00 0.00 O +ATOM 5536 H SER H 160 1.089 28.200 26.139 1.00 0.00 H +ATOM 5537 HA SER H 160 3.303 28.156 27.562 1.00 0.00 H +ATOM 5538 HB2 SER H 160 1.855 29.174 29.141 1.00 0.00 H +ATOM 5539 HB3 SER H 160 0.767 28.084 28.893 1.00 0.00 H +ATOM 5540 HG SER H 160 1.612 27.111 30.450 1.00 0.00 H +ATOM 5541 N SER H 161 1.199 25.835 27.237 1.00 0.00 N +ATOM 5542 CA SER H 161 1.018 24.396 27.132 1.00 0.00 C +ATOM 5543 C SER H 161 1.597 23.751 25.875 1.00 0.00 C +ATOM 5544 O SER H 161 1.945 22.565 25.879 1.00 0.00 O +ATOM 5545 CB SER H 161 -0.484 24.098 27.253 1.00 0.00 C +ATOM 5546 OG SER H 161 -1.275 24.740 26.255 1.00 0.00 O +ATOM 5547 H SER H 161 0.470 26.286 27.164 1.00 0.00 H +ATOM 5548 HA SER H 161 1.527 23.995 27.854 1.00 0.00 H +ATOM 5549 HB2 SER H 161 -0.622 23.139 27.197 1.00 0.00 H +ATOM 5550 HB3 SER H 161 -0.792 24.378 28.129 1.00 0.00 H +ATOM 5551 HG SER H 161 -2.083 24.542 26.368 1.00 0.00 H +ATOM 5552 N GLY H 162 1.705 24.531 24.792 1.00 0.00 N +ATOM 5553 CA GLY H 162 2.349 24.061 23.576 1.00 0.00 C +ATOM 5554 C GLY H 162 3.830 24.431 23.554 1.00 0.00 C +ATOM 5555 O GLY H 162 4.499 24.270 22.532 1.00 0.00 O +ATOM 5556 H GLY H 162 1.408 25.337 24.749 1.00 0.00 H +ATOM 5557 HA2 GLY H 162 2.253 23.098 23.508 1.00 0.00 H +ATOM 5558 HA3 GLY H 162 1.906 24.445 22.803 1.00 0.00 H +ATOM 5559 N VAL H 163 4.364 24.924 24.682 1.00 0.00 N +ATOM 5560 CA VAL H 163 5.751 25.346 24.782 1.00 0.00 C +ATOM 5561 C VAL H 163 6.610 24.236 25.354 1.00 0.00 C +ATOM 5562 O VAL H 163 6.211 23.480 26.241 1.00 0.00 O +ATOM 5563 CB VAL H 163 5.863 26.614 25.673 1.00 0.00 C +ATOM 5564 CG1 VAL H 163 7.291 27.116 25.775 1.00 0.00 C +ATOM 5565 CG2 VAL H 163 5.047 27.725 25.048 1.00 0.00 C +ATOM 5566 H VAL H 163 3.919 25.020 25.412 1.00 0.00 H +ATOM 5567 HA VAL H 163 6.070 25.555 23.890 1.00 0.00 H +ATOM 5568 HB VAL H 163 5.545 26.374 26.558 1.00 0.00 H +ATOM 5569 HG11 VAL H 163 7.317 27.906 26.338 1.00 0.00 H +ATOM 5570 HG12 VAL H 163 7.850 26.425 26.162 1.00 0.00 H +ATOM 5571 HG13 VAL H 163 7.620 27.339 24.890 1.00 0.00 H +ATOM 5572 HG21 VAL H 163 5.111 28.522 25.597 1.00 0.00 H +ATOM 5573 HG22 VAL H 163 5.388 27.917 24.160 1.00 0.00 H +ATOM 5574 HG23 VAL H 163 4.119 27.449 24.985 1.00 0.00 H +ATOM 5575 N HIS H 164 7.804 24.142 24.782 1.00 0.00 N +ATOM 5576 CA HIS H 164 8.814 23.200 25.213 1.00 0.00 C +ATOM 5577 C HIS H 164 10.111 23.991 25.121 1.00 0.00 C +ATOM 5578 O HIS H 164 10.559 24.310 24.020 1.00 0.00 O +ATOM 5579 CB HIS H 164 8.873 21.967 24.284 1.00 0.00 C +ATOM 5580 CG HIS H 164 7.614 21.101 24.290 1.00 0.00 C +ATOM 5581 ND1 HIS H 164 6.718 21.013 23.320 1.00 0.00 N +ATOM 5582 CD2 HIS H 164 7.194 20.277 25.319 1.00 0.00 C +ATOM 5583 CE1 HIS H 164 5.785 20.185 23.718 1.00 0.00 C +ATOM 5584 NE2 HIS H 164 6.073 19.741 24.918 1.00 0.00 N +ATOM 5585 H HIS H 164 8.050 24.635 24.121 1.00 0.00 H +ATOM 5586 HA HIS H 164 8.636 22.855 26.102 1.00 0.00 H +ATOM 5587 HB2 HIS H 164 9.039 22.268 23.377 1.00 0.00 H +ATOM 5588 HB3 HIS H 164 9.629 21.418 24.543 1.00 0.00 H +ATOM 5589 HD1 HIS H 164 6.744 21.425 22.565 1.00 0.00 H +ATOM 5590 HD2 HIS H 164 7.623 20.134 26.132 1.00 0.00 H +ATOM 5591 HE1 HIS H 164 5.033 19.948 23.225 1.00 0.00 H +ATOM 5592 HE2 HIS H 164 5.598 19.184 25.370 1.00 0.00 H +ATOM 5593 N THR H 165 10.671 24.402 26.272 1.00 0.00 N +ATOM 5594 CA THR H 165 11.952 25.100 26.319 1.00 0.00 C +ATOM 5595 C THR H 165 13.010 24.089 26.723 1.00 0.00 C +ATOM 5596 O THR H 165 12.848 23.280 27.638 1.00 0.00 O +ATOM 5597 CB THR H 165 11.914 26.266 27.325 1.00 0.00 C +ATOM 5598 OG1 THR H 165 10.966 27.169 26.779 1.00 0.00 O +ATOM 5599 CG2 THR H 165 13.234 27.018 27.518 1.00 0.00 C +ATOM 5600 H THR H 165 10.312 24.280 27.044 1.00 0.00 H +ATOM 5601 HA THR H 165 12.153 25.480 25.449 1.00 0.00 H +ATOM 5602 HB THR H 165 11.704 25.909 28.202 1.00 0.00 H +ATOM 5603 HG1 THR H 165 11.166 27.954 27.001 1.00 0.00 H +ATOM 5604 HG21 THR H 165 13.110 27.729 28.166 1.00 0.00 H +ATOM 5605 HG22 THR H 165 13.913 26.404 27.839 1.00 0.00 H +ATOM 5606 HG23 THR H 165 13.517 27.398 26.672 1.00 0.00 H +ATOM 5607 N PHE H 166 14.119 24.174 25.991 1.00 0.00 N +ATOM 5608 CA PHE H 166 15.206 23.212 26.093 1.00 0.00 C +ATOM 5609 C PHE H 166 16.375 23.625 26.966 1.00 0.00 C +ATOM 5610 O PHE H 166 16.883 24.742 26.837 1.00 0.00 O +ATOM 5611 CB PHE H 166 15.696 22.884 24.672 1.00 0.00 C +ATOM 5612 CG PHE H 166 14.552 22.189 23.956 1.00 0.00 C +ATOM 5613 CD1 PHE H 166 14.372 20.818 24.126 1.00 0.00 C +ATOM 5614 CD2 PHE H 166 13.641 22.929 23.201 1.00 0.00 C +ATOM 5615 CE1 PHE H 166 13.274 20.199 23.548 1.00 0.00 C +ATOM 5616 CE2 PHE H 166 12.547 22.295 22.629 1.00 0.00 C +ATOM 5617 CZ PHE H 166 12.362 20.934 22.802 1.00 0.00 C +ATOM 5618 H PHE H 166 14.260 24.799 25.417 1.00 0.00 H +ATOM 5619 HA PHE H 166 14.837 22.436 26.543 1.00 0.00 H +ATOM 5620 HB2 PHE H 166 15.953 23.693 24.203 1.00 0.00 H +ATOM 5621 HB3 PHE H 166 16.479 22.312 24.703 1.00 0.00 H +ATOM 5622 HD1 PHE H 166 14.983 20.323 24.623 1.00 0.00 H +ATOM 5623 HD2 PHE H 166 13.766 23.843 23.082 1.00 0.00 H +ATOM 5624 HE1 PHE H 166 13.147 19.285 23.661 1.00 0.00 H +ATOM 5625 HE2 PHE H 166 11.936 22.786 22.128 1.00 0.00 H +ATOM 5626 HZ PHE H 166 11.627 20.512 22.419 1.00 0.00 H +ATOM 5627 N PRO H 167 16.803 22.732 27.878 1.00 0.00 N +ATOM 5628 CA PRO H 167 18.005 22.871 28.687 1.00 0.00 C +ATOM 5629 C PRO H 167 19.218 23.293 27.888 1.00 0.00 C +ATOM 5630 O PRO H 167 19.560 22.656 26.893 1.00 0.00 O +ATOM 5631 CB PRO H 167 18.161 21.519 29.332 1.00 0.00 C +ATOM 5632 CG PRO H 167 16.725 21.140 29.583 1.00 0.00 C +ATOM 5633 CD PRO H 167 16.086 21.514 28.257 1.00 0.00 C +ATOM 5634 HA PRO H 167 17.926 23.583 29.341 1.00 0.00 H +ATOM 5635 HB2 PRO H 167 18.609 20.886 28.750 1.00 0.00 H +ATOM 5636 HB3 PRO H 167 18.676 21.563 30.153 1.00 0.00 H +ATOM 5637 HG2 PRO H 167 16.625 20.196 29.785 1.00 0.00 H +ATOM 5638 HG3 PRO H 167 16.341 21.631 30.326 1.00 0.00 H +ATOM 5639 HD2 PRO H 167 16.195 20.813 27.596 1.00 0.00 H +ATOM 5640 HD3 PRO H 167 15.133 21.672 28.349 1.00 0.00 H +ATOM 5641 N ALA H 168 19.838 24.405 28.298 1.00 0.00 N +ATOM 5642 CA ALA H 168 21.024 24.884 27.617 1.00 0.00 C +ATOM 5643 C ALA H 168 22.158 23.873 27.633 1.00 0.00 C +ATOM 5644 O ALA H 168 22.301 23.047 28.542 1.00 0.00 O +ATOM 5645 CB ALA H 168 21.533 26.148 28.260 1.00 0.00 C +ATOM 5646 H ALA H 168 19.584 24.887 28.964 1.00 0.00 H +ATOM 5647 HA ALA H 168 20.755 25.043 26.699 1.00 0.00 H +ATOM 5648 HB1 ALA H 168 22.326 26.453 27.792 1.00 0.00 H +ATOM 5649 HB2 ALA H 168 20.848 26.833 28.215 1.00 0.00 H +ATOM 5650 HB3 ALA H 168 21.754 25.973 29.188 1.00 0.00 H +ATOM 5651 N VAL H 169 22.908 23.914 26.532 1.00 0.00 N +ATOM 5652 CA VAL H 169 24.061 23.053 26.351 1.00 0.00 C +ATOM 5653 C VAL H 169 25.225 23.983 26.049 1.00 0.00 C +ATOM 5654 O VAL H 169 25.160 24.878 25.202 1.00 0.00 O +ATOM 5655 CB VAL H 169 23.824 22.045 25.182 1.00 0.00 C +ATOM 5656 CG1 VAL H 169 25.095 21.276 24.847 1.00 0.00 C +ATOM 5657 CG2 VAL H 169 22.806 20.994 25.615 1.00 0.00 C +ATOM 5658 H VAL H 169 22.758 24.444 25.872 1.00 0.00 H +ATOM 5659 HA VAL H 169 24.235 22.516 27.140 1.00 0.00 H +ATOM 5660 HB VAL H 169 23.524 22.561 24.418 1.00 0.00 H +ATOM 5661 HG11 VAL H 169 24.918 20.659 24.120 1.00 0.00 H +ATOM 5662 HG12 VAL H 169 25.790 21.899 24.581 1.00 0.00 H +ATOM 5663 HG13 VAL H 169 25.388 20.780 25.627 1.00 0.00 H +ATOM 5664 HG21 VAL H 169 22.659 20.368 24.889 1.00 0.00 H +ATOM 5665 HG22 VAL H 169 23.143 20.517 26.390 1.00 0.00 H +ATOM 5666 HG23 VAL H 169 21.969 21.428 25.842 1.00 0.00 H +ATOM 5667 N LEU H 170 26.278 23.758 26.840 1.00 0.00 N +ATOM 5668 CA LEU H 170 27.518 24.499 26.725 1.00 0.00 C +ATOM 5669 C LEU H 170 28.415 23.875 25.666 1.00 0.00 C +ATOM 5670 O LEU H 170 28.803 22.710 25.761 1.00 0.00 O +ATOM 5671 CB LEU H 170 28.210 24.488 28.078 1.00 0.00 C +ATOM 5672 CG LEU H 170 29.520 25.231 28.339 1.00 0.00 C +ATOM 5673 CD1 LEU H 170 29.359 26.731 28.299 1.00 0.00 C +ATOM 5674 CD2 LEU H 170 29.974 24.863 29.738 1.00 0.00 C +ATOM 5675 H LEU H 170 26.284 23.164 27.462 1.00 0.00 H +ATOM 5676 HA LEU H 170 27.332 25.412 26.456 1.00 0.00 H +ATOM 5677 HB2 LEU H 170 27.567 24.826 28.721 1.00 0.00 H +ATOM 5678 HB3 LEU H 170 28.370 23.557 28.300 1.00 0.00 H +ATOM 5679 HG LEU H 170 30.153 24.979 27.648 1.00 0.00 H +ATOM 5680 HD11 LEU H 170 30.215 27.153 28.470 1.00 0.00 H +ATOM 5681 HD12 LEU H 170 29.036 26.999 27.425 1.00 0.00 H +ATOM 5682 HD13 LEU H 170 28.722 27.006 28.977 1.00 0.00 H +ATOM 5683 HD21 LEU H 170 30.807 25.319 29.939 1.00 0.00 H +ATOM 5684 HD22 LEU H 170 29.297 25.131 30.379 1.00 0.00 H +ATOM 5685 HD23 LEU H 170 30.109 23.904 29.793 1.00 0.00 H +ATOM 5686 N GLN H 171 28.692 24.628 24.606 1.00 0.00 N +ATOM 5687 CA GLN H 171 29.644 24.204 23.592 1.00 0.00 C +ATOM 5688 C GLN H 171 30.520 25.402 23.321 1.00 0.00 C +ATOM 5689 O GLN H 171 30.030 26.506 23.098 1.00 0.00 O +ATOM 5690 CB GLN H 171 28.947 23.784 22.298 1.00 0.00 C +ATOM 5691 CG GLN H 171 28.578 22.297 22.265 1.00 0.00 C +ATOM 5692 CD GLN H 171 27.510 21.926 21.236 1.00 0.00 C +ATOM 5693 OE1 GLN H 171 27.107 22.720 20.383 1.00 0.00 O +ATOM 5694 NE2 GLN H 171 26.995 20.700 21.306 1.00 0.00 N +ATOM 5695 H GLN H 171 28.334 25.396 24.457 1.00 0.00 H +ATOM 5696 HA GLN H 171 30.147 23.435 23.904 1.00 0.00 H +ATOM 5697 HB2 GLN H 171 28.142 24.313 22.185 1.00 0.00 H +ATOM 5698 HB3 GLN H 171 29.526 23.984 21.546 1.00 0.00 H +ATOM 5699 HG2 GLN H 171 29.379 21.782 22.082 1.00 0.00 H +ATOM 5700 HG3 GLN H 171 28.267 22.034 23.145 1.00 0.00 H +ATOM 5701 HE21 GLN H 171 27.278 20.148 21.902 1.00 0.00 H +ATOM 5702 HE22 GLN H 171 26.380 20.460 20.755 1.00 0.00 H +ATOM 5703 N SER H 172 31.829 25.141 23.403 1.00 0.00 N +ATOM 5704 CA SER H 172 32.889 26.121 23.203 1.00 0.00 C +ATOM 5705 C SER H 172 32.713 27.456 23.921 1.00 0.00 C +ATOM 5706 O SER H 172 32.679 28.570 23.383 1.00 0.00 O +ATOM 5707 CB SER H 172 33.059 26.309 21.698 1.00 0.00 C +ATOM 5708 OG SER H 172 33.599 25.106 21.155 1.00 0.00 O +ATOM 5709 H SER H 172 32.130 24.356 23.584 1.00 0.00 H +ATOM 5710 HA SER H 172 33.690 25.764 23.618 1.00 0.00 H +ATOM 5711 HB2 SER H 172 32.206 26.513 21.284 1.00 0.00 H +ATOM 5712 HB3 SER H 172 33.649 27.057 21.515 1.00 0.00 H +ATOM 5713 HG SER H 172 33.698 25.192 20.325 1.00 0.00 H +ATOM 5714 N ASP H 173 32.586 27.208 25.233 1.00 0.00 N +ATOM 5715 CA ASP H 173 32.466 28.210 26.292 1.00 0.00 C +ATOM 5716 C ASP H 173 31.253 29.132 26.295 1.00 0.00 C +ATOM 5717 O ASP H 173 31.204 30.132 27.017 1.00 0.00 O +ATOM 5718 CB ASP H 173 33.744 29.056 26.305 1.00 0.00 C +ATOM 5719 CG ASP H 173 34.992 28.194 26.368 1.00 0.00 C +ATOM 5720 OD1 ASP H 173 35.217 27.547 27.394 1.00 0.00 O +ATOM 5721 OD2 ASP H 173 35.709 28.155 25.369 1.00 0.00 O +ATOM 5722 H ASP H 173 32.567 26.405 25.540 1.00 0.00 H +ATOM 5723 HA ASP H 173 32.332 27.680 27.093 1.00 0.00 H +ATOM 5724 HB2 ASP H 173 33.773 29.609 25.509 1.00 0.00 H +ATOM 5725 HB3 ASP H 173 33.727 29.656 27.067 1.00 0.00 H +ATOM 5726 N LEU H 174 30.249 28.768 25.492 1.00 0.00 N +ATOM 5727 CA LEU H 174 29.000 29.506 25.386 1.00 0.00 C +ATOM 5728 C LEU H 174 27.808 28.555 25.436 1.00 0.00 C +ATOM 5729 O LEU H 174 27.881 27.358 25.139 1.00 0.00 O +ATOM 5730 CB LEU H 174 28.971 30.293 24.083 1.00 0.00 C +ATOM 5731 CG LEU H 174 29.924 31.479 23.950 1.00 0.00 C +ATOM 5732 CD1 LEU H 174 29.859 32.033 22.547 1.00 0.00 C +ATOM 5733 CD2 LEU H 174 29.551 32.553 24.953 1.00 0.00 C +ATOM 5734 H LEU H 174 30.281 28.072 24.987 1.00 0.00 H +ATOM 5735 HA LEU H 174 28.942 30.119 26.135 1.00 0.00 H +ATOM 5736 HB2 LEU H 174 29.158 29.677 23.358 1.00 0.00 H +ATOM 5737 HB3 LEU H 174 28.067 30.620 23.952 1.00 0.00 H +ATOM 5738 HG LEU H 174 30.830 31.183 24.129 1.00 0.00 H +ATOM 5739 HD11 LEU H 174 30.466 32.786 22.468 1.00 0.00 H +ATOM 5740 HD12 LEU H 174 30.115 31.344 21.914 1.00 0.00 H +ATOM 5741 HD13 LEU H 174 28.954 32.326 22.356 1.00 0.00 H +ATOM 5742 HD21 LEU H 174 30.159 33.304 24.865 1.00 0.00 H +ATOM 5743 HD22 LEU H 174 28.643 32.851 24.786 1.00 0.00 H +ATOM 5744 HD23 LEU H 174 29.612 32.192 25.851 1.00 0.00 H +ATOM 5745 N TYR H 175 26.687 29.108 25.877 1.00 0.00 N +ATOM 5746 CA TYR H 175 25.462 28.351 26.016 1.00 0.00 C +ATOM 5747 C TYR H 175 24.476 28.646 24.900 1.00 0.00 C +ATOM 5748 O TYR H 175 24.370 29.767 24.397 1.00 0.00 O +ATOM 5749 CB TYR H 175 24.781 28.680 27.323 1.00 0.00 C +ATOM 5750 CG TYR H 175 25.407 28.141 28.583 1.00 0.00 C +ATOM 5751 CD1 TYR H 175 25.276 26.787 28.875 1.00 0.00 C +ATOM 5752 CD2 TYR H 175 26.093 28.996 29.448 1.00 0.00 C +ATOM 5753 CE1 TYR H 175 25.837 26.271 30.044 1.00 0.00 C +ATOM 5754 CE2 TYR H 175 26.656 28.483 30.621 1.00 0.00 C +ATOM 5755 CZ TYR H 175 26.525 27.123 30.908 1.00 0.00 C +ATOM 5756 OH TYR H 175 27.092 26.599 32.050 1.00 0.00 O +ATOM 5757 H TYR H 175 26.619 29.935 26.104 1.00 0.00 H +ATOM 5758 HA TYR H 175 25.716 27.415 25.982 1.00 0.00 H +ATOM 5759 HB2 TYR H 175 24.732 29.646 27.401 1.00 0.00 H +ATOM 5760 HB3 TYR H 175 23.869 28.353 27.277 1.00 0.00 H +ATOM 5761 HD1 TYR H 175 24.816 26.227 28.292 1.00 0.00 H +ATOM 5762 HD2 TYR H 175 26.175 29.900 29.246 1.00 0.00 H +ATOM 5763 HE1 TYR H 175 25.753 25.367 30.245 1.00 0.00 H +ATOM 5764 HE2 TYR H 175 27.114 29.043 31.205 1.00 0.00 H +ATOM 5765 HH TYR H 175 27.141 27.197 32.638 1.00 0.00 H +ATOM 5766 N THR H 176 23.722 27.604 24.546 1.00 0.00 N +ATOM 5767 CA THR H 176 22.669 27.725 23.562 1.00 0.00 C +ATOM 5768 C THR H 176 21.509 26.859 24.011 1.00 0.00 C +ATOM 5769 O THR H 176 21.657 25.695 24.379 1.00 0.00 O +ATOM 5770 CB THR H 176 23.174 27.273 22.162 1.00 0.00 C +ATOM 5771 OG1 THR H 176 24.200 28.187 21.789 1.00 0.00 O +ATOM 5772 CG2 THR H 176 22.094 27.283 21.087 1.00 0.00 C +ATOM 5773 H THR H 176 23.813 26.814 24.873 1.00 0.00 H +ATOM 5774 HA THR H 176 22.388 28.650 23.487 1.00 0.00 H +ATOM 5775 HB THR H 176 23.480 26.355 22.228 1.00 0.00 H +ATOM 5776 HG1 THR H 176 24.880 28.055 22.265 1.00 0.00 H +ATOM 5777 HG21 THR H 176 22.474 26.992 20.243 1.00 0.00 H +ATOM 5778 HG22 THR H 176 21.377 26.682 21.343 1.00 0.00 H +ATOM 5779 HG23 THR H 176 21.742 28.182 20.990 1.00 0.00 H +ATOM 5780 N LEU H 177 20.345 27.495 24.042 1.00 0.00 N +ATOM 5781 CA LEU H 177 19.106 26.785 24.294 1.00 0.00 C +ATOM 5782 C LEU H 177 18.091 27.206 23.235 1.00 0.00 C +ATOM 5783 O LEU H 177 18.218 28.253 22.599 1.00 0.00 O +ATOM 5784 CB LEU H 177 18.562 27.106 25.699 1.00 0.00 C +ATOM 5785 CG LEU H 177 17.922 28.403 26.208 1.00 0.00 C +ATOM 5786 CD1 LEU H 177 16.466 28.553 25.801 1.00 0.00 C +ATOM 5787 CD2 LEU H 177 17.875 28.317 27.716 1.00 0.00 C +ATOM 5788 H LEU H 177 20.254 28.341 23.919 1.00 0.00 H +ATOM 5789 HA LEU H 177 19.267 25.829 24.250 1.00 0.00 H +ATOM 5790 HB2 LEU H 177 17.902 26.417 25.874 1.00 0.00 H +ATOM 5791 HB3 LEU H 177 19.308 26.944 26.298 1.00 0.00 H +ATOM 5792 HG LEU H 177 18.443 29.136 25.845 1.00 0.00 H +ATOM 5793 HD11 LEU H 177 16.117 29.388 26.150 1.00 0.00 H +ATOM 5794 HD12 LEU H 177 16.399 28.554 24.833 1.00 0.00 H +ATOM 5795 HD13 LEU H 177 15.952 27.813 26.160 1.00 0.00 H +ATOM 5796 HD21 LEU H 177 17.474 29.125 28.074 1.00 0.00 H +ATOM 5797 HD22 LEU H 177 17.345 27.549 27.980 1.00 0.00 H +ATOM 5798 HD23 LEU H 177 18.776 28.222 28.063 1.00 0.00 H +ATOM 5799 N SER H 178 17.071 26.392 23.012 1.00 0.00 N +ATOM 5800 CA SER H 178 16.018 26.785 22.097 1.00 0.00 C +ATOM 5801 C SER H 178 14.686 26.595 22.796 1.00 0.00 C +ATOM 5802 O SER H 178 14.609 25.934 23.830 1.00 0.00 O +ATOM 5803 CB SER H 178 16.083 25.931 20.833 1.00 0.00 C +ATOM 5804 OG SER H 178 16.161 24.541 21.150 1.00 0.00 O +ATOM 5805 H SER H 178 16.971 25.619 23.375 1.00 0.00 H +ATOM 5806 HA SER H 178 16.124 27.714 21.840 1.00 0.00 H +ATOM 5807 HB2 SER H 178 15.298 26.097 20.287 1.00 0.00 H +ATOM 5808 HB3 SER H 178 16.855 26.188 20.305 1.00 0.00 H +ATOM 5809 HG SER H 178 15.444 24.295 21.511 1.00 0.00 H +ATOM 5810 N SER H 179 13.640 27.206 22.244 1.00 0.00 N +ATOM 5811 CA SER H 179 12.294 27.038 22.754 1.00 0.00 C +ATOM 5812 C SER H 179 11.311 26.963 21.595 1.00 0.00 C +ATOM 5813 O SER H 179 11.374 27.770 20.671 1.00 0.00 O +ATOM 5814 CB SER H 179 11.920 28.208 23.646 1.00 0.00 C +ATOM 5815 OG SER H 179 10.588 28.068 24.125 1.00 0.00 O +ATOM 5816 H SER H 179 13.697 27.729 21.563 1.00 0.00 H +ATOM 5817 HA SER H 179 12.258 26.217 23.270 1.00 0.00 H +ATOM 5818 HB2 SER H 179 12.534 28.259 24.395 1.00 0.00 H +ATOM 5819 HB3 SER H 179 12.005 29.038 23.152 1.00 0.00 H +ATOM 5820 HG SER H 179 10.480 28.555 24.801 1.00 0.00 H +ATOM 5821 N SER H 180 10.400 25.984 21.629 1.00 0.00 N +ATOM 5822 CA SER H 180 9.359 25.852 20.621 1.00 0.00 C +ATOM 5823 C SER H 180 7.963 26.052 21.192 1.00 0.00 C +ATOM 5824 O SER H 180 7.693 25.622 22.313 1.00 0.00 O +ATOM 5825 CB SER H 180 9.384 24.471 19.974 1.00 0.00 C +ATOM 5826 OG SER H 180 9.016 23.379 20.805 1.00 0.00 O +ATOM 5827 H SER H 180 10.374 25.380 22.241 1.00 0.00 H +ATOM 5828 HA SER H 180 9.547 26.545 19.968 1.00 0.00 H +ATOM 5829 HB2 SER H 180 8.790 24.483 19.207 1.00 0.00 H +ATOM 5830 HB3 SER H 180 10.279 24.309 19.637 1.00 0.00 H +ATOM 5831 HG SER H 180 9.410 22.684 20.546 1.00 0.00 H +ATOM 5832 N VAL H 181 7.069 26.717 20.441 1.00 0.00 N +ATOM 5833 CA VAL H 181 5.663 26.800 20.812 1.00 0.00 C +ATOM 5834 C VAL H 181 4.848 26.211 19.665 1.00 0.00 C +ATOM 5835 O VAL H 181 5.184 26.393 18.502 1.00 0.00 O +ATOM 5836 CB VAL H 181 5.261 28.287 21.105 1.00 0.00 C +ATOM 5837 CG1 VAL H 181 5.260 29.152 19.864 1.00 0.00 C +ATOM 5838 CG2 VAL H 181 3.862 28.289 21.711 1.00 0.00 C +ATOM 5839 H VAL H 181 7.267 27.126 19.711 1.00 0.00 H +ATOM 5840 HA VAL H 181 5.490 26.299 21.625 1.00 0.00 H +ATOM 5841 HB VAL H 181 5.919 28.660 21.712 1.00 0.00 H +ATOM 5842 HG11 VAL H 181 5.006 30.058 20.101 1.00 0.00 H +ATOM 5843 HG12 VAL H 181 6.148 29.158 19.473 1.00 0.00 H +ATOM 5844 HG13 VAL H 181 4.626 28.796 19.222 1.00 0.00 H +ATOM 5845 HG21 VAL H 181 3.593 29.201 21.901 1.00 0.00 H +ATOM 5846 HG22 VAL H 181 3.237 27.891 21.085 1.00 0.00 H +ATOM 5847 HG23 VAL H 181 3.865 27.776 22.534 1.00 0.00 H +ATOM 5848 N THR H 182 3.779 25.473 19.956 1.00 0.00 N +ATOM 5849 CA THR H 182 2.927 24.876 18.930 1.00 0.00 C +ATOM 5850 C THR H 182 1.520 25.459 19.080 1.00 0.00 C +ATOM 5851 O THR H 182 0.811 25.134 20.038 1.00 0.00 O +ATOM 5852 CB THR H 182 2.849 23.329 19.074 1.00 0.00 C +ATOM 5853 OG1 THR H 182 4.167 22.839 19.271 1.00 0.00 O +ATOM 5854 CG2 THR H 182 2.236 22.670 17.841 1.00 0.00 C +ATOM 5855 H THR H 182 3.526 25.304 20.760 1.00 0.00 H +ATOM 5856 HA THR H 182 3.304 25.076 18.059 1.00 0.00 H +ATOM 5857 HB THR H 182 2.278 23.114 19.828 1.00 0.00 H +ATOM 5858 HG1 THR H 182 4.166 22.001 19.216 1.00 0.00 H +ATOM 5859 HG21 THR H 182 2.205 21.709 17.969 1.00 0.00 H +ATOM 5860 HG22 THR H 182 1.336 23.007 17.707 1.00 0.00 H +ATOM 5861 HG23 THR H 182 2.777 22.874 17.062 1.00 0.00 H +ATOM 5862 N VAL H 183 1.121 26.354 18.161 1.00 0.00 N +ATOM 5863 CA VAL H 183 -0.213 26.974 18.164 1.00 0.00 C +ATOM 5864 C VAL H 183 -1.075 26.417 17.029 1.00 0.00 C +ATOM 5865 O VAL H 183 -0.504 25.794 16.134 1.00 0.00 O +ATOM 5866 CB VAL H 183 -0.097 28.524 18.021 1.00 0.00 C +ATOM 5867 CG1 VAL H 183 0.628 29.083 19.250 1.00 0.00 C +ATOM 5868 CG2 VAL H 183 0.670 28.915 16.764 1.00 0.00 C +ATOM 5869 H VAL H 183 1.623 26.619 17.515 1.00 0.00 H +ATOM 5870 HA VAL H 183 -0.637 26.764 19.011 1.00 0.00 H +ATOM 5871 HB VAL H 183 -0.992 28.893 17.953 1.00 0.00 H +ATOM 5872 HG11 VAL H 183 0.705 30.047 19.170 1.00 0.00 H +ATOM 5873 HG12 VAL H 183 0.125 28.864 20.050 1.00 0.00 H +ATOM 5874 HG13 VAL H 183 1.514 28.692 19.309 1.00 0.00 H +ATOM 5875 HG21 VAL H 183 0.724 29.882 16.705 1.00 0.00 H +ATOM 5876 HG22 VAL H 183 1.565 28.543 16.802 1.00 0.00 H +ATOM 5877 HG23 VAL H 183 0.210 28.569 15.983 1.00 0.00 H +ATOM 5878 N PRO H 184 -2.410 26.550 16.950 1.00 0.00 N +ATOM 5879 CA PRO H 184 -3.171 26.202 15.747 1.00 0.00 C +ATOM 5880 C PRO H 184 -2.813 27.095 14.567 1.00 0.00 C +ATOM 5881 O PRO H 184 -2.501 28.271 14.740 1.00 0.00 O +ATOM 5882 CB PRO H 184 -4.632 26.300 16.179 1.00 0.00 C +ATOM 5883 CG PRO H 184 -4.611 27.225 17.374 1.00 0.00 C +ATOM 5884 CD PRO H 184 -3.296 26.868 18.065 1.00 0.00 C +ATOM 5885 HA PRO H 184 -2.968 25.312 15.418 1.00 0.00 H +ATOM 5886 HB2 PRO H 184 -5.188 26.654 15.467 1.00 0.00 H +ATOM 5887 HB3 PRO H 184 -4.991 25.429 16.412 1.00 0.00 H +ATOM 5888 HG2 PRO H 184 -4.634 28.157 17.107 1.00 0.00 H +ATOM 5889 HG3 PRO H 184 -5.373 27.078 17.955 1.00 0.00 H +ATOM 5890 HD2 PRO H 184 -2.956 27.607 18.593 1.00 0.00 H +ATOM 5891 HD3 PRO H 184 -3.400 26.114 18.666 1.00 0.00 H +ATOM 5892 N SER H 185 -2.830 26.531 13.356 1.00 0.00 N +ATOM 5893 CA SER H 185 -2.477 27.261 12.138 1.00 0.00 C +ATOM 5894 C SER H 185 -3.354 28.473 11.921 1.00 0.00 C +ATOM 5895 O SER H 185 -2.957 29.479 11.338 1.00 0.00 O +ATOM 5896 CB SER H 185 -2.594 26.346 10.934 1.00 0.00 C +ATOM 5897 OG SER H 185 -1.666 25.281 11.071 1.00 0.00 O +ATOM 5898 H SER H 185 -3.048 25.710 13.219 1.00 0.00 H +ATOM 5899 HA SER H 185 -1.563 27.567 12.245 1.00 0.00 H +ATOM 5900 HB2 SER H 185 -3.496 25.997 10.865 1.00 0.00 H +ATOM 5901 HB3 SER H 185 -2.418 26.841 10.119 1.00 0.00 H +ATOM 5902 HG SER H 185 -1.727 24.769 10.408 1.00 0.00 H +ATOM 5903 N SER H 186 -4.564 28.312 12.466 1.00 0.00 N +ATOM 5904 CA SER H 186 -5.619 29.310 12.543 1.00 0.00 C +ATOM 5905 C SER H 186 -5.232 30.618 13.219 1.00 0.00 C +ATOM 5906 O SER H 186 -5.893 31.634 13.008 1.00 0.00 O +ATOM 5907 CB SER H 186 -6.791 28.677 13.286 1.00 0.00 C +ATOM 5908 OG SER H 186 -7.793 29.621 13.640 1.00 0.00 O +ATOM 5909 H SER H 186 -4.799 27.565 12.822 1.00 0.00 H +ATOM 5910 HA SER H 186 -5.838 29.561 11.632 1.00 0.00 H +ATOM 5911 HB2 SER H 186 -7.185 27.986 12.731 1.00 0.00 H +ATOM 5912 HB3 SER H 186 -6.463 28.243 14.089 1.00 0.00 H +ATOM 5913 HG SER H 186 -8.331 29.269 14.181 1.00 0.00 H +ATOM 5914 N THR H 187 -4.180 30.618 14.042 1.00 0.00 N +ATOM 5915 CA THR H 187 -3.837 31.799 14.809 1.00 0.00 C +ATOM 5916 C THR H 187 -2.540 32.487 14.414 1.00 0.00 C +ATOM 5917 O THR H 187 -2.282 33.618 14.821 1.00 0.00 O +ATOM 5918 CB THR H 187 -3.806 31.415 16.307 1.00 0.00 C +ATOM 5919 OG1 THR H 187 -2.806 30.428 16.462 1.00 0.00 O +ATOM 5920 CG2 THR H 187 -5.144 30.883 16.809 1.00 0.00 C +ATOM 5921 H THR H 187 -3.660 29.944 14.165 1.00 0.00 H +ATOM 5922 HA THR H 187 -4.523 32.457 14.616 1.00 0.00 H +ATOM 5923 HB THR H 187 -3.617 32.208 16.833 1.00 0.00 H +ATOM 5924 HG1 THR H 187 -2.734 30.227 17.274 1.00 0.00 H +ATOM 5925 HG21 THR H 187 -5.071 30.658 17.750 1.00 0.00 H +ATOM 5926 HG22 THR H 187 -5.827 31.562 16.692 1.00 0.00 H +ATOM 5927 HG23 THR H 187 -5.387 30.090 16.305 1.00 0.00 H +ATOM 5928 N TRP H 188 -1.696 31.812 13.637 1.00 0.00 N +ATOM 5929 CA TRP H 188 -0.463 32.405 13.150 1.00 0.00 C +ATOM 5930 C TRP H 188 -0.356 32.084 11.656 1.00 0.00 C +ATOM 5931 O TRP H 188 -0.517 30.915 11.279 1.00 0.00 O +ATOM 5932 CB TRP H 188 0.743 31.820 13.910 1.00 0.00 C +ATOM 5933 CG TRP H 188 2.058 32.471 13.487 1.00 0.00 C +ATOM 5934 CD1 TRP H 188 2.477 33.639 14.065 1.00 0.00 C +ATOM 5935 CD2 TRP H 188 2.907 32.033 12.500 1.00 0.00 C +ATOM 5936 NE1 TRP H 188 3.584 33.948 13.446 1.00 0.00 N +ATOM 5937 CE2 TRP H 188 3.883 33.034 12.514 1.00 0.00 C +ATOM 5938 CE3 TRP H 188 3.001 30.965 11.606 1.00 0.00 C +ATOM 5939 CZ2 TRP H 188 4.966 32.992 11.636 1.00 0.00 C +ATOM 5940 CZ3 TRP H 188 4.084 30.920 10.728 1.00 0.00 C +ATOM 5941 CH2 TRP H 188 5.058 31.926 10.741 1.00 0.00 C +ATOM 5942 H TRP H 188 -1.825 31.001 13.381 1.00 0.00 H +ATOM 5943 HA TRP H 188 -0.466 33.365 13.291 1.00 0.00 H +ATOM 5944 HB2 TRP H 188 0.614 31.944 14.863 1.00 0.00 H +ATOM 5945 HB3 TRP H 188 0.791 30.864 13.752 1.00 0.00 H +ATOM 5946 HD1 TRP H 188 2.062 34.111 14.751 1.00 0.00 H +ATOM 5947 HE1 TRP H 188 4.058 34.646 13.614 1.00 0.00 H +ATOM 5948 HE3 TRP H 188 2.354 30.297 11.596 1.00 0.00 H +ATOM 5949 HZ2 TRP H 188 5.613 33.660 11.647 1.00 0.00 H +ATOM 5950 HZ3 TRP H 188 4.160 30.214 10.127 1.00 0.00 H +ATOM 5951 HH2 TRP H 188 5.773 31.883 10.148 1.00 0.00 H +ATOM 5952 N PRO H 189 -0.031 33.041 10.766 1.00 0.00 N +ATOM 5953 CA PRO H 189 0.328 34.422 11.072 1.00 0.00 C +ATOM 5954 C PRO H 189 -0.734 35.478 11.292 1.00 0.00 C +ATOM 5955 O PRO H 189 -0.341 36.637 11.436 1.00 0.00 O +ATOM 5956 CB PRO H 189 1.266 34.798 9.945 1.00 0.00 C +ATOM 5957 CG PRO H 189 0.585 34.132 8.779 1.00 0.00 C +ATOM 5958 CD PRO H 189 0.287 32.761 9.364 1.00 0.00 C +ATOM 5959 HA PRO H 189 0.692 34.422 11.971 1.00 0.00 H +ATOM 5960 HB2 PRO H 189 1.337 35.759 9.830 1.00 0.00 H +ATOM 5961 HB3 PRO H 189 2.165 34.462 10.087 1.00 0.00 H +ATOM 5962 HG2 PRO H 189 -0.221 34.599 8.509 1.00 0.00 H +ATOM 5963 HG3 PRO H 189 1.159 34.081 7.999 1.00 0.00 H +ATOM 5964 HD2 PRO H 189 -0.455 32.334 8.909 1.00 0.00 H +ATOM 5965 HD3 PRO H 189 1.049 32.166 9.284 1.00 0.00 H +ATOM 5966 N SER H 190 -2.038 35.163 11.339 1.00 0.00 N +ATOM 5967 CA SER H 190 -3.052 36.204 11.509 1.00 0.00 C +ATOM 5968 C SER H 190 -2.835 37.015 12.784 1.00 0.00 C +ATOM 5969 O SER H 190 -2.897 38.247 12.781 1.00 0.00 O +ATOM 5970 CB SER H 190 -4.457 35.574 11.514 1.00 0.00 C +ATOM 5971 OG SER H 190 -4.649 34.465 12.380 1.00 0.00 O +ATOM 5972 H SER H 190 -2.348 34.363 11.275 1.00 0.00 H +ATOM 5973 HA SER H 190 -2.972 36.815 10.760 1.00 0.00 H +ATOM 5974 HB2 SER H 190 -5.098 36.262 11.754 1.00 0.00 H +ATOM 5975 HB3 SER H 190 -4.668 35.294 10.610 1.00 0.00 H +ATOM 5976 HG SER H 190 -5.101 34.705 13.047 1.00 0.00 H +ATOM 5977 N GLU H 191 -2.479 36.306 13.856 1.00 0.00 N +ATOM 5978 CA GLU H 191 -2.131 36.921 15.123 1.00 0.00 C +ATOM 5979 C GLU H 191 -0.634 36.770 15.368 1.00 0.00 C +ATOM 5980 O GLU H 191 0.023 35.862 14.849 1.00 0.00 O +ATOM 5981 CB GLU H 191 -2.916 36.255 16.231 1.00 0.00 C +ATOM 5982 CG GLU H 191 -4.397 36.569 16.071 1.00 0.00 C +ATOM 5983 CD GLU H 191 -5.328 35.369 16.182 1.00 0.00 C +ATOM 5984 OE1 GLU H 191 -5.337 34.709 17.226 1.00 0.00 O +ATOM 5985 OE2 GLU H 191 -6.053 35.111 15.218 1.00 0.00 O +ATOM 5986 H GLU H 191 -2.434 35.447 13.862 1.00 0.00 H +ATOM 5987 HA GLU H 191 -2.350 37.866 15.103 1.00 0.00 H +ATOM 5988 HB2 GLU H 191 -2.775 35.296 16.207 1.00 0.00 H +ATOM 5989 HB3 GLU H 191 -2.602 36.566 17.094 1.00 0.00 H +ATOM 5990 HG2 GLU H 191 -4.650 37.220 16.744 1.00 0.00 H +ATOM 5991 HG3 GLU H 191 -4.533 36.987 15.206 1.00 0.00 H +ATOM 5992 N THR H 192 -0.084 37.690 16.165 1.00 0.00 N +ATOM 5993 CA THR H 192 1.343 37.721 16.476 1.00 0.00 C +ATOM 5994 C THR H 192 1.816 36.723 17.539 1.00 0.00 C +ATOM 5995 O THR H 192 1.138 36.487 18.540 1.00 0.00 O +ATOM 5996 CB THR H 192 1.667 39.187 16.871 1.00 0.00 C +ATOM 5997 OG1 THR H 192 1.324 39.956 15.725 1.00 0.00 O +ATOM 5998 CG2 THR H 192 3.116 39.472 17.199 1.00 0.00 C +ATOM 5999 H THR H 192 -0.535 38.318 16.542 1.00 0.00 H +ATOM 6000 HA THR H 192 1.834 37.431 15.691 1.00 0.00 H +ATOM 6001 HB THR H 192 1.178 39.394 17.683 1.00 0.00 H +ATOM 6002 HG1 THR H 192 1.564 40.753 15.840 1.00 0.00 H +ATOM 6003 HG21 THR H 192 3.217 40.408 17.432 1.00 0.00 H +ATOM 6004 HG22 THR H 192 3.393 38.921 17.948 1.00 0.00 H +ATOM 6005 HG23 THR H 192 3.668 39.270 16.428 1.00 0.00 H +ATOM 6006 N VAL H 193 2.973 36.089 17.292 1.00 0.00 N +ATOM 6007 CA VAL H 193 3.628 35.223 18.264 1.00 0.00 C +ATOM 6008 C VAL H 193 5.044 35.785 18.409 1.00 0.00 C +ATOM 6009 O VAL H 193 5.785 35.963 17.440 1.00 0.00 O +ATOM 6010 CB VAL H 193 3.669 33.741 17.781 1.00 0.00 C +ATOM 6011 CG1 VAL H 193 4.283 32.826 18.838 1.00 0.00 C +ATOM 6012 CG2 VAL H 193 2.253 33.219 17.602 1.00 0.00 C +ATOM 6013 H VAL H 193 3.397 36.155 16.547 1.00 0.00 H +ATOM 6014 HA VAL H 193 3.148 35.212 19.107 1.00 0.00 H +ATOM 6015 HB VAL H 193 4.185 33.734 16.960 1.00 0.00 H +ATOM 6016 HG11 VAL H 193 4.295 31.914 18.509 1.00 0.00 H +ATOM 6017 HG12 VAL H 193 5.190 33.113 19.027 1.00 0.00 H +ATOM 6018 HG13 VAL H 193 3.755 32.870 19.650 1.00 0.00 H +ATOM 6019 HG21 VAL H 193 2.283 32.297 17.302 1.00 0.00 H +ATOM 6020 HG22 VAL H 193 1.781 33.268 18.448 1.00 0.00 H +ATOM 6021 HG23 VAL H 193 1.790 33.759 16.942 1.00 0.00 H +ATOM 6022 N THR H 194 5.401 36.079 19.665 1.00 0.00 N +ATOM 6023 CA THR H 194 6.653 36.731 20.036 1.00 0.00 C +ATOM 6024 C THR H 194 7.297 35.947 21.178 1.00 0.00 C +ATOM 6025 O THR H 194 6.588 35.617 22.131 1.00 0.00 O +ATOM 6026 CB THR H 194 6.366 38.172 20.513 1.00 0.00 C +ATOM 6027 OG1 THR H 194 5.688 38.833 19.454 1.00 0.00 O +ATOM 6028 CG2 THR H 194 7.619 38.937 20.882 1.00 0.00 C +ATOM 6029 H THR H 194 4.902 35.897 20.342 1.00 0.00 H +ATOM 6030 HA THR H 194 7.247 36.757 19.270 1.00 0.00 H +ATOM 6031 HB THR H 194 5.831 38.134 21.321 1.00 0.00 H +ATOM 6032 HG1 THR H 194 4.982 39.182 19.747 1.00 0.00 H +ATOM 6033 HG21 THR H 194 7.379 39.831 21.173 1.00 0.00 H +ATOM 6034 HG22 THR H 194 8.080 38.476 21.601 1.00 0.00 H +ATOM 6035 HG23 THR H 194 8.203 38.995 20.109 1.00 0.00 H +ATOM 6036 N CYS H 195 8.595 35.599 21.142 1.00 0.00 N +ATOM 6037 CA CYS H 195 9.228 35.001 22.310 1.00 0.00 C +ATOM 6038 C CYS H 195 9.976 36.088 23.072 1.00 0.00 C +ATOM 6039 O CYS H 195 10.531 37.020 22.484 1.00 0.00 O +ATOM 6040 CB CYS H 195 10.220 33.909 21.932 1.00 0.00 C +ATOM 6041 SG CYS H 195 11.756 34.454 21.169 1.00 0.00 S +ATOM 6042 H CYS H 195 9.110 35.702 20.461 1.00 0.00 H +ATOM 6043 HA CYS H 195 8.530 34.600 22.852 1.00 0.00 H +ATOM 6044 HB2 CYS H 195 10.439 33.407 22.732 1.00 0.00 H +ATOM 6045 HB3 CYS H 195 9.779 33.295 21.324 1.00 0.00 H +ATOM 6046 N ASN H 196 9.988 35.986 24.404 1.00 0.00 N +ATOM 6047 CA ASN H 196 10.603 36.987 25.251 1.00 0.00 C +ATOM 6048 C ASN H 196 11.674 36.219 25.985 1.00 0.00 C +ATOM 6049 O ASN H 196 11.416 35.212 26.625 1.00 0.00 O +ATOM 6050 CB ASN H 196 9.570 37.568 26.214 1.00 0.00 C +ATOM 6051 CG ASN H 196 8.188 37.787 25.599 1.00 0.00 C +ATOM 6052 OD1 ASN H 196 7.287 36.971 25.788 1.00 0.00 O +ATOM 6053 ND2 ASN H 196 7.934 38.840 24.835 1.00 0.00 N +ATOM 6054 H ASN H 196 9.637 35.330 24.834 1.00 0.00 H +ATOM 6055 HA ASN H 196 10.963 37.742 24.761 1.00 0.00 H +ATOM 6056 HB2 ASN H 196 9.483 36.973 26.975 1.00 0.00 H +ATOM 6057 HB3 ASN H 196 9.900 38.415 26.552 1.00 0.00 H +ATOM 6058 HD21 ASN H 196 7.155 38.940 24.485 1.00 0.00 H +ATOM 6059 HD22 ASN H 196 8.549 39.424 24.689 1.00 0.00 H +ATOM 6060 N VAL H 197 12.915 36.671 25.833 1.00 0.00 N +ATOM 6061 CA VAL H 197 14.084 36.003 26.385 1.00 0.00 C +ATOM 6062 C VAL H 197 14.801 36.998 27.288 1.00 0.00 C +ATOM 6063 O VAL H 197 15.163 38.108 26.890 1.00 0.00 O +ATOM 6064 CB VAL H 197 15.028 35.557 25.253 1.00 0.00 C +ATOM 6065 CG1 VAL H 197 16.174 34.744 25.843 1.00 0.00 C +ATOM 6066 CG2 VAL H 197 14.263 34.730 24.220 1.00 0.00 C +ATOM 6067 H VAL H 197 13.103 37.388 25.397 1.00 0.00 H +ATOM 6068 HA VAL H 197 13.816 35.216 26.884 1.00 0.00 H +ATOM 6069 HB VAL H 197 15.389 36.340 24.808 1.00 0.00 H +ATOM 6070 HG11 VAL H 197 16.770 34.462 25.132 1.00 0.00 H +ATOM 6071 HG12 VAL H 197 16.664 35.289 26.478 1.00 0.00 H +ATOM 6072 HG13 VAL H 197 15.818 33.963 26.295 1.00 0.00 H +ATOM 6073 HG21 VAL H 197 14.868 34.455 23.513 1.00 0.00 H +ATOM 6074 HG22 VAL H 197 13.888 33.944 24.648 1.00 0.00 H +ATOM 6075 HG23 VAL H 197 13.547 35.265 23.843 1.00 0.00 H +ATOM 6076 N ALA H 198 15.014 36.573 28.532 1.00 0.00 N +ATOM 6077 CA ALA H 198 15.697 37.407 29.499 1.00 0.00 C +ATOM 6078 C ALA H 198 16.993 36.729 29.882 1.00 0.00 C +ATOM 6079 O ALA H 198 17.065 35.513 30.038 1.00 0.00 O +ATOM 6080 CB ALA H 198 14.853 37.579 30.745 1.00 0.00 C +ATOM 6081 H ALA H 198 14.769 35.804 28.830 1.00 0.00 H +ATOM 6082 HA ALA H 198 15.861 38.279 29.108 1.00 0.00 H +ATOM 6083 HB1 ALA H 198 15.325 38.139 31.381 1.00 0.00 H +ATOM 6084 HB2 ALA H 198 14.010 37.997 30.510 1.00 0.00 H +ATOM 6085 HB3 ALA H 198 14.683 36.711 31.143 1.00 0.00 H +ATOM 6086 N HIS H 199 18.047 37.530 29.933 1.00 0.00 N +ATOM 6087 CA HIS H 199 19.338 37.053 30.367 1.00 0.00 C +ATOM 6088 C HIS H 199 19.708 38.016 31.484 1.00 0.00 C +ATOM 6089 O HIS H 199 20.211 39.108 31.210 1.00 0.00 O +ATOM 6090 CB HIS H 199 20.302 37.123 29.199 1.00 0.00 C +ATOM 6091 CG HIS H 199 21.708 36.615 29.478 1.00 0.00 C +ATOM 6092 ND1 HIS H 199 22.837 37.240 29.182 1.00 0.00 N +ATOM 6093 CD2 HIS H 199 22.043 35.429 30.074 1.00 0.00 C +ATOM 6094 CE1 HIS H 199 23.838 36.496 29.571 1.00 0.00 C +ATOM 6095 NE2 HIS H 199 23.348 35.411 30.106 1.00 0.00 N +ATOM 6096 H HIS H 199 18.029 38.362 29.717 1.00 0.00 H +ATOM 6097 HA HIS H 199 19.352 36.133 30.674 1.00 0.00 H +ATOM 6098 HB2 HIS H 199 19.931 36.612 28.463 1.00 0.00 H +ATOM 6099 HB3 HIS H 199 20.361 38.045 28.903 1.00 0.00 H +ATOM 6100 HD1 HIS H 199 22.901 38.007 28.798 1.00 0.00 H +ATOM 6101 HD2 HIS H 199 21.463 34.774 30.390 1.00 0.00 H +ATOM 6102 HE1 HIS H 199 24.740 36.703 29.482 1.00 0.00 H +ATOM 6103 HE2 HIS H 199 23.820 34.772 30.435 1.00 0.00 H +ATOM 6104 N PRO H 200 19.425 37.668 32.757 1.00 0.00 N +ATOM 6105 CA PRO H 200 19.646 38.528 33.920 1.00 0.00 C +ATOM 6106 C PRO H 200 21.072 39.026 34.086 1.00 0.00 C +ATOM 6107 O PRO H 200 21.270 40.208 34.370 1.00 0.00 O +ATOM 6108 CB PRO H 200 19.168 37.696 35.098 1.00 0.00 C +ATOM 6109 CG PRO H 200 19.320 36.276 34.625 1.00 0.00 C +ATOM 6110 CD PRO H 200 18.851 36.389 33.181 1.00 0.00 C +ATOM 6111 HA PRO H 200 19.158 39.361 33.827 1.00 0.00 H +ATOM 6112 HB2 PRO H 200 19.700 37.865 35.891 1.00 0.00 H +ATOM 6113 HB3 PRO H 200 18.247 37.898 35.325 1.00 0.00 H +ATOM 6114 HG2 PRO H 200 20.237 35.966 34.688 1.00 0.00 H +ATOM 6115 HG3 PRO H 200 18.776 35.659 35.139 1.00 0.00 H +ATOM 6116 HD2 PRO H 200 19.173 35.652 32.639 1.00 0.00 H +ATOM 6117 HD3 PRO H 200 17.883 36.388 33.115 1.00 0.00 H +ATOM 6118 N ALA H 201 22.066 38.161 33.825 1.00 0.00 N +ATOM 6119 CA ALA H 201 23.461 38.538 33.975 1.00 0.00 C +ATOM 6120 C ALA H 201 23.952 39.592 32.999 1.00 0.00 C +ATOM 6121 O ALA H 201 25.015 40.168 33.227 1.00 0.00 O +ATOM 6122 CB ALA H 201 24.365 37.333 33.823 1.00 0.00 C +ATOM 6123 H ALA H 201 21.942 37.352 33.560 1.00 0.00 H +ATOM 6124 HA ALA H 201 23.503 38.918 34.866 1.00 0.00 H +ATOM 6125 HB1 ALA H 201 25.290 37.607 33.927 1.00 0.00 H +ATOM 6126 HB2 ALA H 201 24.145 36.676 34.501 1.00 0.00 H +ATOM 6127 HB3 ALA H 201 24.240 36.943 32.943 1.00 0.00 H +ATOM 6128 N SER H 202 23.223 39.857 31.905 1.00 0.00 N +ATOM 6129 CA SER H 202 23.579 40.956 31.015 1.00 0.00 C +ATOM 6130 C SER H 202 22.477 42.004 30.985 1.00 0.00 C +ATOM 6131 O SER H 202 22.540 42.941 30.191 1.00 0.00 O +ATOM 6132 CB SER H 202 23.821 40.467 29.585 1.00 0.00 C +ATOM 6133 OG SER H 202 22.624 40.139 28.895 1.00 0.00 O +ATOM 6134 H SER H 202 22.526 39.413 31.668 1.00 0.00 H +ATOM 6135 HA SER H 202 24.397 41.344 31.362 1.00 0.00 H +ATOM 6136 HB2 SER H 202 24.294 41.154 29.090 1.00 0.00 H +ATOM 6137 HB3 SER H 202 24.397 39.687 29.609 1.00 0.00 H +ATOM 6138 HG SER H 202 22.092 39.757 29.422 1.00 0.00 H +ATOM 6139 N SER H 203 21.446 41.850 31.830 1.00 0.00 N +ATOM 6140 CA SER H 203 20.315 42.773 31.939 1.00 0.00 C +ATOM 6141 C SER H 203 19.620 43.103 30.621 1.00 0.00 C +ATOM 6142 O SER H 203 19.283 44.250 30.305 1.00 0.00 O +ATOM 6143 CB SER H 203 20.786 44.061 32.606 1.00 0.00 C +ATOM 6144 OG SER H 203 21.155 43.866 33.960 1.00 0.00 O +ATOM 6145 H SER H 203 21.389 41.183 32.370 1.00 0.00 H +ATOM 6146 HA SER H 203 19.648 42.314 32.473 1.00 0.00 H +ATOM 6147 HB2 SER H 203 21.543 44.418 32.116 1.00 0.00 H +ATOM 6148 HB3 SER H 203 20.079 44.724 32.558 1.00 0.00 H +ATOM 6149 HG SER H 203 21.409 44.596 34.289 1.00 0.00 H +ATOM 6150 N THR H 204 19.468 42.045 29.822 1.00 0.00 N +ATOM 6151 CA THR H 204 18.783 42.149 28.553 1.00 0.00 C +ATOM 6152 C THR H 204 17.476 41.391 28.638 1.00 0.00 C +ATOM 6153 O THR H 204 17.355 40.365 29.308 1.00 0.00 O +ATOM 6154 CB THR H 204 19.632 41.572 27.387 1.00 0.00 C +ATOM 6155 OG1 THR H 204 20.086 40.279 27.765 1.00 0.00 O +ATOM 6156 CG2 THR H 204 20.791 42.470 27.042 1.00 0.00 C +ATOM 6157 H THR H 204 19.759 41.257 30.006 1.00 0.00 H +ATOM 6158 HA THR H 204 18.627 43.089 28.371 1.00 0.00 H +ATOM 6159 HB THR H 204 19.083 41.513 26.590 1.00 0.00 H +ATOM 6160 HG1 THR H 204 19.563 39.954 28.336 1.00 0.00 H +ATOM 6161 HG21 THR H 204 21.297 42.080 26.312 1.00 0.00 H +ATOM 6162 HG22 THR H 204 20.458 43.341 26.774 1.00 0.00 H +ATOM 6163 HG23 THR H 204 21.366 42.569 27.817 1.00 0.00 H +ATOM 6164 N LYS H 205 16.496 42.005 27.973 1.00 0.00 N +ATOM 6165 CA LYS H 205 15.154 41.482 27.769 1.00 0.00 C +ATOM 6166 C LYS H 205 14.911 41.733 26.286 1.00 0.00 C +ATOM 6167 O LYS H 205 14.827 42.871 25.810 1.00 0.00 O +ATOM 6168 CB LYS H 205 14.124 42.244 28.601 1.00 0.00 C +ATOM 6169 CG LYS H 205 14.173 41.871 30.073 1.00 0.00 C +ATOM 6170 CD LYS H 205 13.255 42.746 30.913 1.00 0.00 C +ATOM 6171 CE LYS H 205 13.436 42.352 32.379 1.00 0.00 C +ATOM 6172 NZ LYS H 205 12.524 43.061 33.261 1.00 0.00 N +ATOM 6173 H LYS H 205 16.607 42.778 27.612 1.00 0.00 H +ATOM 6174 HA LYS H 205 15.073 40.552 28.031 1.00 0.00 H +ATOM 6175 HB2 LYS H 205 14.278 43.197 28.507 1.00 0.00 H +ATOM 6176 HB3 LYS H 205 13.236 42.064 28.254 1.00 0.00 H +ATOM 6177 HG2 LYS H 205 13.918 40.941 30.179 1.00 0.00 H +ATOM 6178 HG3 LYS H 205 15.084 41.954 30.397 1.00 0.00 H +ATOM 6179 HD2 LYS H 205 13.470 43.683 30.785 1.00 0.00 H +ATOM 6180 HD3 LYS H 205 12.331 42.627 30.642 1.00 0.00 H +ATOM 6181 HE2 LYS H 205 13.296 41.397 32.474 1.00 0.00 H +ATOM 6182 HE3 LYS H 205 14.350 42.533 32.649 1.00 0.00 H +ATOM 6183 HZ1 LYS H 205 12.222 42.504 33.886 1.00 0.00 H +ATOM 6184 HZ2 LYS H 205 12.952 43.738 33.649 1.00 0.00 H +ATOM 6185 HZ3 LYS H 205 11.838 43.376 32.789 1.00 0.00 H +ATOM 6186 N VAL H 206 14.856 40.630 25.540 1.00 0.00 N +ATOM 6187 CA VAL H 206 14.740 40.674 24.094 1.00 0.00 C +ATOM 6188 C VAL H 206 13.487 39.962 23.615 1.00 0.00 C +ATOM 6189 O VAL H 206 13.146 38.863 24.037 1.00 0.00 O +ATOM 6190 CB VAL H 206 16.046 40.056 23.522 1.00 0.00 C +ATOM 6191 CG1 VAL H 206 15.948 39.684 22.055 1.00 0.00 C +ATOM 6192 CG2 VAL H 206 17.134 41.118 23.597 1.00 0.00 C +ATOM 6193 H VAL H 206 14.885 39.834 25.865 1.00 0.00 H +ATOM 6194 HA VAL H 206 14.643 41.585 23.776 1.00 0.00 H +ATOM 6195 HB VAL H 206 16.225 39.256 24.040 1.00 0.00 H +ATOM 6196 HG11 VAL H 206 16.791 39.306 21.760 1.00 0.00 H +ATOM 6197 HG12 VAL H 206 15.241 39.031 21.933 1.00 0.00 H +ATOM 6198 HG13 VAL H 206 15.749 40.477 21.533 1.00 0.00 H +ATOM 6199 HG21 VAL H 206 17.963 40.758 23.245 1.00 0.00 H +ATOM 6200 HG22 VAL H 206 16.869 41.890 23.073 1.00 0.00 H +ATOM 6201 HG23 VAL H 206 17.264 41.384 24.521 1.00 0.00 H +ATOM 6202 N ASP H 207 12.755 40.643 22.740 1.00 0.00 N +ATOM 6203 CA ASP H 207 11.554 40.074 22.144 1.00 0.00 C +ATOM 6204 C ASP H 207 11.777 39.849 20.650 1.00 0.00 C +ATOM 6205 O ASP H 207 12.432 40.663 19.987 1.00 0.00 O +ATOM 6206 CB ASP H 207 10.372 41.023 22.334 1.00 0.00 C +ATOM 6207 CG ASP H 207 10.079 41.465 23.767 1.00 0.00 C +ATOM 6208 OD1 ASP H 207 10.237 40.673 24.704 1.00 0.00 O +ATOM 6209 OD2 ASP H 207 9.685 42.618 23.938 1.00 0.00 O +ATOM 6210 H ASP H 207 12.939 41.441 22.477 1.00 0.00 H +ATOM 6211 HA ASP H 207 11.361 39.229 22.579 1.00 0.00 H +ATOM 6212 HB2 ASP H 207 10.529 41.816 21.798 1.00 0.00 H +ATOM 6213 HB3 ASP H 207 9.578 40.594 21.980 1.00 0.00 H +ATOM 6214 N LYS H 208 11.299 38.736 20.086 1.00 0.00 N +ATOM 6215 CA LYS H 208 11.410 38.548 18.647 1.00 0.00 C +ATOM 6216 C LYS H 208 10.104 38.022 18.124 1.00 0.00 C +ATOM 6217 O LYS H 208 9.632 36.950 18.512 1.00 0.00 O +ATOM 6218 CB LYS H 208 12.470 37.531 18.220 1.00 0.00 C +ATOM 6219 CG LYS H 208 13.921 37.901 18.468 1.00 0.00 C +ATOM 6220 CD LYS H 208 14.537 38.954 17.558 1.00 0.00 C +ATOM 6221 CE LYS H 208 15.883 39.225 18.221 1.00 0.00 C +ATOM 6222 NZ LYS H 208 16.833 39.903 17.367 1.00 0.00 N +ATOM 6223 H LYS H 208 10.916 38.094 20.512 1.00 0.00 H +ATOM 6224 HA LYS H 208 11.658 39.416 18.293 1.00 0.00 H +ATOM 6225 HB2 LYS H 208 12.289 36.696 18.680 1.00 0.00 H +ATOM 6226 HB3 LYS H 208 12.360 37.362 17.271 1.00 0.00 H +ATOM 6227 HG2 LYS H 208 13.999 38.212 19.383 1.00 0.00 H +ATOM 6228 HG3 LYS H 208 14.453 37.093 18.396 1.00 0.00 H +ATOM 6229 HD2 LYS H 208 14.642 38.629 16.650 1.00 0.00 H +ATOM 6230 HD3 LYS H 208 13.991 39.754 17.512 1.00 0.00 H +ATOM 6231 HE2 LYS H 208 15.739 39.760 19.018 1.00 0.00 H +ATOM 6232 HE3 LYS H 208 16.266 38.382 18.510 1.00 0.00 H +ATOM 6233 HZ1 LYS H 208 17.660 39.662 17.592 1.00 0.00 H +ATOM 6234 HZ2 LYS H 208 16.680 39.682 16.519 1.00 0.00 H +ATOM 6235 HZ3 LYS H 208 16.745 40.783 17.464 1.00 0.00 H +ATOM 6236 N LYS H 209 9.511 38.838 17.254 1.00 0.00 N +ATOM 6237 CA LYS H 209 8.307 38.431 16.566 1.00 0.00 C +ATOM 6238 C LYS H 209 8.681 37.475 15.433 1.00 0.00 C +ATOM 6239 O LYS H 209 9.620 37.680 14.647 1.00 0.00 O +ATOM 6240 CB LYS H 209 7.604 39.643 16.002 1.00 0.00 C +ATOM 6241 CG LYS H 209 6.300 39.290 15.289 1.00 0.00 C +ATOM 6242 CD LYS H 209 5.802 40.558 14.646 1.00 0.00 C +ATOM 6243 CE LYS H 209 4.547 40.299 13.857 1.00 0.00 C +ATOM 6244 NZ LYS H 209 4.020 41.583 13.457 1.00 0.00 N +ATOM 6245 H LYS H 209 9.794 39.625 17.054 1.00 0.00 H +ATOM 6246 HA LYS H 209 7.711 37.984 17.187 1.00 0.00 H +ATOM 6247 HB2 LYS H 209 7.417 40.267 16.721 1.00 0.00 H +ATOM 6248 HB3 LYS H 209 8.196 40.095 15.381 1.00 0.00 H +ATOM 6249 HG2 LYS H 209 6.447 38.601 14.623 1.00 0.00 H +ATOM 6250 HG3 LYS H 209 5.647 38.943 15.917 1.00 0.00 H +ATOM 6251 HD2 LYS H 209 5.628 41.225 15.328 1.00 0.00 H +ATOM 6252 HD3 LYS H 209 6.487 40.921 14.063 1.00 0.00 H +ATOM 6253 HE2 LYS H 209 4.738 39.751 13.080 1.00 0.00 H +ATOM 6254 HE3 LYS H 209 3.899 39.815 14.393 1.00 0.00 H +ATOM 6255 HZ1 LYS H 209 3.132 41.541 13.420 1.00 0.00 H +ATOM 6256 HZ2 LYS H 209 4.263 42.201 14.049 1.00 0.00 H +ATOM 6257 HZ3 LYS H 209 4.340 41.799 12.655 1.00 0.00 H +ATOM 6258 N ILE H 210 7.923 36.376 15.435 1.00 0.00 N +ATOM 6259 CA ILE H 210 8.049 35.340 14.429 1.00 0.00 C +ATOM 6260 C ILE H 210 7.090 35.767 13.319 1.00 0.00 C +ATOM 6261 O ILE H 210 5.864 35.833 13.452 1.00 0.00 O +ATOM 6262 CB ILE H 210 7.631 33.943 14.959 1.00 0.00 C +ATOM 6263 CG1 ILE H 210 8.155 33.613 16.371 1.00 0.00 C +ATOM 6264 CG2 ILE H 210 8.156 32.948 13.930 1.00 0.00 C +ATOM 6265 CD1 ILE H 210 9.667 33.595 16.642 1.00 0.00 C +ATOM 6266 H ILE H 210 7.320 36.217 16.027 1.00 0.00 H +ATOM 6267 HA ILE H 210 8.971 35.252 14.140 1.00 0.00 H +ATOM 6268 HB ILE H 210 6.667 33.909 15.061 1.00 0.00 H +ATOM 6269 HG12 ILE H 210 7.759 34.253 16.983 1.00 0.00 H +ATOM 6270 HG13 ILE H 210 7.808 32.740 16.611 1.00 0.00 H +ATOM 6271 HG21 ILE H 210 7.926 32.047 14.204 1.00 0.00 H +ATOM 6272 HG22 ILE H 210 7.756 33.134 13.066 1.00 0.00 H +ATOM 6273 HG23 ILE H 210 9.120 33.029 13.864 1.00 0.00 H +ATOM 6274 HD11 ILE H 210 9.827 33.372 17.572 1.00 0.00 H +ATOM 6275 HD12 ILE H 210 10.090 32.932 16.074 1.00 0.00 H +ATOM 6276 HD13 ILE H 210 10.041 34.470 16.451 1.00 0.00 H +ATOM 6277 N GLU H 211 7.752 36.139 12.230 1.00 0.00 N +ATOM 6278 CA GLU H 211 7.101 36.574 11.011 1.00 0.00 C +ATOM 6279 C GLU H 211 7.217 35.493 9.925 1.00 0.00 C +ATOM 6280 O GLU H 211 8.231 34.789 9.884 1.00 0.00 O +ATOM 6281 CB GLU H 211 7.773 37.864 10.572 1.00 0.00 C +ATOM 6282 OXT GLU H 211 6.274 35.341 9.142 1.00 0.00 O +ATOM 6283 H GLU H 211 8.611 36.144 12.182 1.00 0.00 H +ATOM 6284 HA GLU H 211 6.155 36.725 11.162 1.00 0.00 H diff --git a/model/data/rtmscore_split/val_set1 b/model/data/rtmscore_split/val_set1 new file mode 100644 index 0000000000000000000000000000000000000000..44d74320db5378227e627092b3e04294cd4f538a --- /dev/null +++ b/model/data/rtmscore_split/val_set1 @@ -0,0 +1,1500 @@ +4r74 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a/model/data/splits/timesplit_test_no_rec_overlap b/model/data/splits/timesplit_test_no_rec_overlap new file mode 100644 index 0000000000000000000000000000000000000000..bc8c12d8de1cd0f8d9faac6a20894155329e1492 --- /dev/null +++ b/model/data/splits/timesplit_test_no_rec_overlap @@ -0,0 +1,144 @@ +6qqw +6jap +6np2 +6qrc +6oio +6jag +6i9a +6jb4 +6seo +6jid +5ze6 +6pka +6n97 +6qtr +6n96 +6qzh +6qqz +6k3l +6cjs +6n9l +6ott +6npp +6nsv +6n53 +6eeb +6n0m +6ovz +5zcu +6mjq +6efk +6gdy +6kqi +6ueg +6qr7 +6g3c +6iql +6qr4 +6jib +6qto +6qrd +6e5s +5zlf +6om4 +6qqv +6qtq +6os5 +6s07 +6mjj +6jb0 +6uim +6mo0 +6cjr +6uii +6sen +6kjf +6qr9 +6g9f +6npi +6oip +6miv +6qts +6oi8 +6c85 +6qsz +6jbb +6np5 +6nlj +6n94 +6e13 +6uil +6n92 +6uhv +6q36 +6qtx +6rr0 +6ufo +6oiq +6qra +6m7h +6ufn +6qr0 +6o5u +6ny0 +6jan +6ftf +6jon +6cf7 +6o9c +6qqu +6mja +6r4k +6h9v +6py0 +6jaq +6k2n +6cjj +6a73 +6qqt +6qre +6qtw +6np4 +6n55 +6kjd +6np3 +6jbe +6qqq +6j9y +6h7d +6jao +6e7m +6rz6 +6qtm +6miy +6jad +6mj4 +6qr2 +6qxa 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b/model/datasets/conformer_matching.py new file mode 100644 index 0000000000000000000000000000000000000000..fc8894394c96a5fb2ba6ed0ff17a9bc56d28b3fc --- /dev/null +++ b/model/datasets/conformer_matching.py @@ -0,0 +1,196 @@ +import copy, time +import numpy as np +from collections import defaultdict +from rdkit import Chem, RDLogger +from rdkit.Chem import AllChem, rdMolTransforms +from rdkit import Geometry +import networkx as nx +from scipy.optimize import differential_evolution + +RDLogger.DisableLog('rdApp.*') + +""" + Conformer matching routines from Torsional Diffusion +""" + +def GetDihedral(conf, atom_idx): + return rdMolTransforms.GetDihedralRad(conf, atom_idx[0], atom_idx[1], atom_idx[2], atom_idx[3]) + + +def SetDihedral(conf, atom_idx, new_vale): + rdMolTransforms.SetDihedralRad(conf, atom_idx[0], atom_idx[1], atom_idx[2], atom_idx[3], new_vale) + + +def apply_changes(mol, values, rotable_bonds, conf_id): + opt_mol = copy.copy(mol) + [SetDihedral(opt_mol.GetConformer(conf_id), rotable_bonds[r], values[r]) for r in range(len(rotable_bonds))] + return opt_mol + + +def optimize_rotatable_bonds(mol, true_mol, rotable_bonds, probe_id=-1, ref_id=-1, seed=0, popsize=15, maxiter=500, + mutation=(0.5, 1), recombination=0.8): + opt = OptimizeConformer(mol, true_mol, rotable_bonds, seed=seed, probe_id=probe_id, ref_id=ref_id) + max_bound = [np.pi] * len(opt.rotable_bonds) + min_bound = [-np.pi] * len(opt.rotable_bonds) + bounds = (min_bound, max_bound) + bounds = list(zip(bounds[0], bounds[1])) + + # Optimize conformations + result = differential_evolution(opt.score_conformation, bounds, + maxiter=maxiter, popsize=popsize, + mutation=mutation, recombination=recombination, disp=False, seed=seed) + opt_mol = apply_changes(opt.mol, result['x'], opt.rotable_bonds, conf_id=probe_id) + + return opt_mol + + +class OptimizeConformer: + def __init__(self, mol, true_mol, rotable_bonds, probe_id=-1, ref_id=-1, seed=None): + super(OptimizeConformer, self).__init__() + if seed: + np.random.seed(seed) + self.rotable_bonds = rotable_bonds + self.mol = mol + self.true_mol = true_mol + self.probe_id = probe_id + self.ref_id = ref_id + + def score_conformation(self, values): + for i, r in enumerate(self.rotable_bonds): + SetDihedral(self.mol.GetConformer(self.probe_id), r, values[i]) + return RMSD(self.mol, self.true_mol, self.probe_id, self.ref_id) + + +def get_torsion_angles(mol): + torsions_list = [] + G = nx.Graph() + for i, atom in enumerate(mol.GetAtoms()): + G.add_node(i) + nodes = set(G.nodes()) + for bond in mol.GetBonds(): + start, end = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx() + G.add_edge(start, end) + for e in G.edges(): + G2 = copy.deepcopy(G) + G2.remove_edge(*e) + if nx.is_connected(G2): continue + l = list(sorted(nx.connected_components(G2), key=len)[0]) + if len(l) < 2: continue + n0 = list(G2.neighbors(e[0])) + n1 = list(G2.neighbors(e[1])) + torsions_list.append( + (n0[0], e[0], e[1], n1[0]) + ) + return torsions_list + + +# GeoMol +def get_torsions(mol_list): + print('USING GEOMOL GET TORSIONS FUNCTION') + atom_counter = 0 + torsionList = [] + for m in mol_list: + torsionSmarts = '[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]' + torsionQuery = Chem.MolFromSmarts(torsionSmarts) + matches = m.GetSubstructMatches(torsionQuery) + for match in matches: + idx2 = match[0] + idx3 = match[1] + bond = m.GetBondBetweenAtoms(idx2, idx3) + jAtom = m.GetAtomWithIdx(idx2) + kAtom = m.GetAtomWithIdx(idx3) + for b1 in jAtom.GetBonds(): + if (b1.GetIdx() == bond.GetIdx()): + continue + idx1 = b1.GetOtherAtomIdx(idx2) + for b2 in kAtom.GetBonds(): + if ((b2.GetIdx() == bond.GetIdx()) + or (b2.GetIdx() == b1.GetIdx())): + continue + idx4 = b2.GetOtherAtomIdx(idx3) + # skip 3-membered rings + if (idx4 == idx1): + continue + if m.GetAtomWithIdx(idx4).IsInRing(): + torsionList.append( + (idx4 + atom_counter, idx3 + atom_counter, idx2 + atom_counter, idx1 + atom_counter)) + break + else: + torsionList.append( + (idx1 + atom_counter, idx2 + atom_counter, idx3 + atom_counter, idx4 + atom_counter)) + break + break + + atom_counter += m.GetNumAtoms() + return torsionList + + +def A_transpose_matrix(alpha): + return np.array([[np.cos(alpha), np.sin(alpha)], [-np.sin(alpha), np.cos(alpha)]], dtype=np.double) + + +def S_vec(alpha): + return np.array([[np.cos(alpha)], [np.sin(alpha)]], dtype=np.double) + + +def GetDihedralFromPointCloud(Z, atom_idx): + p = Z[list(atom_idx)] + b = p[:-1] - p[1:] + b[0] *= -1 + v = np.array([v - (v.dot(b[1]) / b[1].dot(b[1])) * b[1] for v in [b[0], b[2]]]) + # Normalize vectors + v /= np.sqrt(np.einsum('...i,...i', v, v)).reshape(-1, 1) + b1 = b[1] / np.linalg.norm(b[1]) + x = np.dot(v[0], v[1]) + m = np.cross(v[0], b1) + y = np.dot(m, v[1]) + return np.arctan2(y, x) + + +def get_dihedral_vonMises(mol, conf, atom_idx, Z): + Z = np.array(Z) + v = np.zeros((2, 1)) + iAtom = mol.GetAtomWithIdx(atom_idx[1]) + jAtom = mol.GetAtomWithIdx(atom_idx[2]) + k_0 = atom_idx[0] + i = atom_idx[1] + j = atom_idx[2] + l_0 = atom_idx[3] + for b1 in iAtom.GetBonds(): + k = b1.GetOtherAtomIdx(i) + if k == j: + continue + for b2 in jAtom.GetBonds(): + l = b2.GetOtherAtomIdx(j) + if l == i: + continue + assert k != l + s_star = S_vec(GetDihedralFromPointCloud(Z, (k, i, j, l))) + a_mat = A_transpose_matrix(GetDihedral(conf, (k, i, j, k_0)) + GetDihedral(conf, (l_0, i, j, l))) + v = v + np.matmul(a_mat, s_star) + v = v / np.linalg.norm(v) + v = v.reshape(-1) + return np.arctan2(v[1], v[0]) + + +def get_von_mises_rms(mol, mol_rdkit, rotable_bonds, conf_id): + new_dihedrals = np.zeros(len(rotable_bonds)) + for idx, r in enumerate(rotable_bonds): + new_dihedrals[idx] = get_dihedral_vonMises(mol_rdkit, + mol_rdkit.GetConformer(conf_id), r, + mol.GetConformer().GetPositions()) + mol_rdkit = apply_changes(mol_rdkit, new_dihedrals, rotable_bonds, conf_id) + return RMSD(mol_rdkit, mol, conf_id) + + +def mmff_func(mol): + mol_mmff = copy.deepcopy(mol) + AllChem.MMFFOptimizeMoleculeConfs(mol_mmff, mmffVariant='MMFF94s') + for i in range(mol.GetNumConformers()): + coords = mol_mmff.GetConformers()[i].GetPositions() + for j in range(coords.shape[0]): + mol.GetConformer(i).SetAtomPosition(j, + Geometry.Point3D(*coords[j])) + + +RMSD = AllChem.AlignMol diff --git a/model/datasets/esm_embedding_preparation.py b/model/datasets/esm_embedding_preparation.py new file mode 100644 index 0000000000000000000000000000000000000000..8816fdee4e69c28516d39bc002e3fcae44f2b00a --- /dev/null +++ b/model/datasets/esm_embedding_preparation.py @@ -0,0 +1,88 @@ +import os +from argparse import FileType, ArgumentParser + +import numpy as np +import pandas as pd +from Bio.PDB import PDBParser +from Bio.Seq import Seq +from Bio.SeqRecord import SeqRecord +from tqdm import tqdm +from Bio import SeqIO + +parser = ArgumentParser() +parser.add_argument('--out_file', type=str, default="~/prepared_PDBBIND_for_esm.fasta") +parser.add_argument('--protein_ligand_csv', type=str, default='~/PDBBIND.csv', help='Path to a .csv specifying the input as described in the main README') +parser.add_argument('--protein_path', type=str, default=None, help='Path to a single PDB file. If this is not None then it will be used instead of the --protein_ligand_csv') +args = parser.parse_args() + +biopython_parser = PDBParser() + +three_to_one = {'ALA': 'A', +'ARG': 'R', +'ASN': 'N', +'ASP': 'D', +'CYS': 'C', +'GLN': 'Q', +'GLU': 'E', +'GLY': 'G', +'HIS': 'H', +'ILE': 'I', +'LEU': 'L', +'LYS': 'K', +'MET': 'M', +'MSE': 'M', # MSE this is almost the same AA as MET. The sulfur is just replaced by Selen +'PHE': 'F', +'PRO': 'P', +'PYL': 'O', +'SER': 'S', +'SEC': 'U', +'THR': 'T', +'TRP': 'W', +'TYR': 'Y', +'VAL': 'V', +'ASX': 'B', +'GLX': 'Z', +'XAA': 'X', +'XLE': 'J'} + +if args.protein_path is not None: + file_paths = [args.protein_path] +else: + df = pd.read_csv(args.protein_ligand_csv) + file_paths = list(set(df['protein_path'].tolist())) +sequences = [] +ids = [] +for file_path in tqdm(file_paths): + structure = biopython_parser.get_structure('random_id', file_path) + structure = structure[0] + for i, chain in enumerate(structure): + seq = '' + for res_idx, residue in enumerate(chain): + if residue.get_resname() == 'HOH': + continue + residue_coords = [] + c_alpha, n, c = None, None, None + for atom in residue: + if atom.name == 'CA': + c_alpha = list(atom.get_vector()) + if atom.name == 'N': + n = list(atom.get_vector()) + if atom.name == 'C': + c = list(atom.get_vector()) + if c_alpha != None and n != None and c != None: # only append residue if it is an amino acid + try: + seq += three_to_one[residue.get_resname()] + except Exception as e: + seq += '-' + print("encountered unknown AA: ", residue.get_resname(), ' in the complex ', file_path, '. Replacing it with a dash - .') + sequences.append(seq) + ids.append(f'{os.path.basename(file_path)}_chain_{i}') +records = [] +for (index, seq) in zip(ids,sequences): + record = SeqRecord(Seq(seq), str(index)) + record.description = '' + records.append(record) +os.makedirs(os.path.dirname(args.out_file),exist_ok=True) +SeqIO.write(records, args.out_file, "fasta") + + diff --git a/model/datasets/esm_embeddings_to_pt.py b/model/datasets/esm_embeddings_to_pt.py new file mode 100644 index 0000000000000000000000000000000000000000..fbe62784943abf9b556e227529c023b7e0b56bb2 --- /dev/null +++ b/model/datasets/esm_embeddings_to_pt.py @@ -0,0 +1,21 @@ + +import os +from argparse import ArgumentParser + +import torch +from tqdm import tqdm + + +parser = ArgumentParser() +parser.add_argument('--esm_embeddings_path', type=str, default='data/embeddings_output', help='') +parser.add_argument('--output_path', type=str, default='data/esm2_3billion_embeddings.pt', help='') +args = parser.parse_args() +os.makedirs(os.path.dirname(args.output_path), exist_ok=True) + +dict = {} +for filename in tqdm(os.listdir(args.esm_embeddings_path)): + try: + dict[filename.split('.')[0]] = torch.load(os.path.join(args.esm_embeddings_path,filename))['representations'][33] + except: + print(filename) +torch.save(dict,args.output_path) \ No newline at end of file diff --git a/model/datasets/esm_pocket_embeddings_to_pt.py b/model/datasets/esm_pocket_embeddings_to_pt.py new file mode 100644 index 0000000000000000000000000000000000000000..eef7785085a62762550db6812c2c1f74990790ad --- /dev/null +++ b/model/datasets/esm_pocket_embeddings_to_pt.py @@ -0,0 +1,20 @@ + +import os +from argparse import ArgumentParser +import torch +from tqdm import tqdm + + +parser = ArgumentParser() +parser.add_argument('--esm_embeddings_path', type=str, default='~/esm_embedding/esm_embedding_output_pocket_new', help='') +parser.add_argument('--output_path', type=str, default='~/esm_embedding/esm_embedding_pocket_for_train_new/esm2_3billion_embeddings.pt', help='') +args = parser.parse_args() +os.makedirs(os.path.dirname(args.output_path), exist_ok=True) +# args = parser.parse_args() +dict = {} +for filename in tqdm(os.listdir(args.esm_embeddings_path)): + try: + dict[os.path.splitext(os.path.basename(filename))[0]] = torch.load(os.path.join(args.esm_embeddings_path,filename)) + except: + print(filename) +torch.save(dict,args.output_path) \ No newline at end of file diff --git a/model/datasets/get_pocket_embedding.py b/model/datasets/get_pocket_embedding.py new file mode 100644 index 0000000000000000000000000000000000000000..3e43ef80b06250fa3d6465721d45eba58d1bd118 --- /dev/null +++ b/model/datasets/get_pocket_embedding.py @@ -0,0 +1,165 @@ +# by caoduanhua email : caodh@zju.edu.cn +# cycle chain and residues +import pickle +import os +from Bio.PDB import * +import warnings +warnings.filterwarnings('ignore') +import tqdm +from Bio.PDB import PDBParser +biopython_parser = PDBParser() +import torch +import pandas as pd +from argparse import ArgumentParser +parser = ArgumentParser() +# parser.add_argument('--pocket_dir', type=str, default='~/PDBBind_pocket_8A', help='pocket dir locations') +# parser.add_argument('--full_protein_dir', type=str, default='~/PDBBind_processed', help='full protein dir locations') +parser.add_argument('--protein_pocket_csv', type=str, default='~/processsed/PDBBIND.csv', help='save pocket and full protein csv locations') +parser.add_argument('--embeddings_dir', type=str, default='~/esm_embedding/esm_embedding_output', help='full protein embedding dir locations') +parser.add_argument('--pocket_emb_save_dir', type=str, default='~/esm_embedding/esm_embedding_output_pocket_new', help='') +args = parser.parse_args() + +df = pd.read_csv(args.protein_pocket_csv) +full_protein_paths = list(df['protein_path'].tolist()) +pocket_paths = list(df['pocket_path'].tolist()) +# pocket_dir = args.pocket_dir +# full_protein_dir = args.full_protein_dir +protein_pocket_csv = args.protein_pocket_csv +embeddings_dir = args.embeddings_dir +pocket_emb_save_dir = args.pocket_emb_save_dir + +three_to_one = {'ALA': 'A', +'ARG': 'R', +'ASN': 'N', +'ASP': 'D', +'CYS': 'C', +'GLN': 'Q', +'GLU': 'E', +'GLY': 'G', +'HIS': 'H', +'ILE': 'I', +'LEU': 'L', +'LYS': 'K', +'MET': 'M', +'MSE': 'M', # this is almost the same AA as MET. The sulfur is just replaced by Selen +'PHE': 'F', +'PRO': 'P', +'PYL': 'O', +'SER': 'S', +'SEC': 'U', +'THR': 'T', +'TRP': 'W', +'TYR': 'Y', +'VAL': 'V', +'ASX': 'B', +'GLX': 'Z', +'XAA': 'X', +'XLE': 'J'} +# if os.path.exists( +Assertion_list = [] +os.makedirs(pocket_emb_save_dir,exist_ok = True) +# pbar = tqdm.tqdm(os.listdir(pocket_dir),total=len(os.listdir(pocket_dir))) +pbar = tqdm.tqdm(zip(full_protein_paths,pocket_paths),total=len(full_protein_paths)) + +for pbar_idx,(full_protein_path,pocket_path) in enumerate(pbar): + protein_name = os.path.splitext(os.path.basename(pocket_path))[0] + # raise AssertionError(protein_name)# if False else None + if os.path.exists(os.path.join(pocket_emb_save_dir,f'{protein_name}.pt')): + pbar.set_description(f'have done ,just skip!') + continue + try: + pocket = pocket_path + full_protein = full_protein_path + # full_protein = f'{full_protein_dir}/{pdb_id}.pdb' + pocket_structure = biopython_parser.get_structure(f"{protein_name}", pocket)[0] + full_structure = biopython_parser.get_structure(f"{protein_name}", full_protein)[0] + pocket_embeddings =[] + pocket_infos_all = [] + for i,chain in enumerate(full_structure.get_chains()): + chain_id = chain.get_id() + try: + pocket_chain = pocket_structure[chain_id] + except KeyError: + pbar.set_description(f'{chain_id} not in {protein_name} pocket skip this chain') + continue + try: + + embeddings_path_chain = os.path.join(embeddings_dir,f'{os.path.basename(full_protein_path)}_chain_{i}.pt') + # embeddings_path_chain = os.path.join(embeddings_dir,f'{pdb_id}.pdb_chain_{i}.pt') + embeddings = torch.load(embeddings_path_chain)['representations'][33] + assert len(list(chain.get_residues())) == len(embeddings),'embedding must equal to res nums!' + except AssertionError: + # pbar.set_description(f'{pdb_id} has error!,{len(list(chain.get_residues()))},{len(embeddings)}') + # Assertion_list.append(pdb_id) + residue_list = list(chain.get_residues()) + for res_idx, residue in enumerate(residue_list): + # for res_idx, residue in enumerate(chain): + if residue.get_resname() == 'HOH': + chain.detach_child(residue.get_id()) + continue + c_alpha, n, c = None, None, None + for atom in residue: + if atom.name == 'CA': + c_alpha = list(atom.get_vector()) + if atom.name == 'N': + n = list(atom.get_vector()) + if atom.name == 'C': + c = list(atom.get_vector()) + if c_alpha != None and n != None and c != None: + continue + else: + chain.detach_child(residue.get_id()) + continue + + assert len(list(chain.get_residues())) == len(embeddings),f'embedding must equal to res nums! {len(list(chain.get_residues()))},{len(embeddings)}' + pocket_infos = [] + pocket_residue_list = list(pocket_chain.get_residues()) + for res_idx, residue in enumerate(pocket_residue_list): + + if residue.get_resname() == 'HOH': + + continue + c_alpha, n, c = None, None, None + for atom in residue: + if atom.name == 'CA': + c_alpha = list(atom.get_vector()) + if atom.name == 'N': + n = list(atom.get_vector()) + if atom.name == 'C': + c = list(atom.get_vector()) + if c_alpha != None and n != None and c != None: + pocket_infos += [residue.get_id()] + # continue + else: + + print(residue.get_resname()) + continue + + pocket_infos_all += pocket_infos + # check the res in pocket + pocket_idx_list = [] + for res_idx,res in enumerate(chain.get_residues()): + if res.get_id() in pocket_infos: + pocket_idx_list.append(res_idx) + # else: + + pocket_embeddings.append(embeddings[pocket_idx_list]) + pocket_embeddings = torch.cat(pocket_embeddings,dim = 0) + assert len(pocket_embeddings) == len(pocket_infos_all),f'pocket embedding must equal to res nums! {len(pocket_embeddings)},{len(pocket_infos_all)}' + torch.save(pocket_embeddings,os.path.join(pocket_emb_save_dir,f'{protein_name}.pt')) + except AssertionError as e: + print(e,protein_name) + + Assertion_list.append(protein_name) + + continue + except FileNotFoundError as e: + Assertion_list.append(protein_name) + + continue + except Exception as e: + Assertion_list.append(protein_name) + + continue + pbar.set_description(f'{pbar_idx}/{len(full_protein_paths)} done!') +print('Assertion_list:',Assertion_list) \ No newline at end of file diff --git a/model/datasets/mol2graph_rdmda_res.py b/model/datasets/mol2graph_rdmda_res.py new file mode 100644 index 0000000000000000000000000000000000000000..1fc12d6cf8e577a861379c8ac7b4aa32d0dfc12f --- /dev/null +++ b/model/datasets/mol2graph_rdmda_res.py @@ -0,0 +1,92 @@ +import numpy as np + +from itertools import permutations + +import MDAnalysis as mda +# from MDAnalysis.analysis import dihedrals +from MDAnalysis.analysis import distances + + +def obtain_self_dist(res): + try: + #xx = res.atoms.select_atoms("not name H*") + xx = res.atoms + dists = distances.self_distance_array(xx.positions) + ca = xx.select_atoms("name CA") + c = xx.select_atoms("name C") + n = xx.select_atoms("name N") + o = xx.select_atoms("name O") + return [dists.max()*0.1, dists.min()*0.1, distances.dist(ca,o)[-1][0]*0.1, distances.dist(o,n)[-1][0]*0.1, distances.dist(n,c)[-1][0]*0.1] + except: + return [0, 0, 0, 0, 0] + + +def obtain_dihediral_angles(res): + try: + if res.phi_selection() is not None: + phi = res.phi_selection().dihedral.value() + else: + phi = 0 + if res.psi_selection() is not None: + psi = res.psi_selection().dihedral.value() + else: + psi = 0 + if res.omega_selection() is not None: + omega = res.omega_selection().dihedral.value() + else: + omega = 0 + if res.chi1_selection() is not None: + chi1 = res.chi1_selection().dihedral.value() + else: + chi1 = 0 + return [phi*0.01, psi*0.01, omega*0.01, chi1*0.01] + except: + return [0, 0, 0, 0] +##'FE', 'SR', 'GA', 'IN', 'ZN', 'CU', 'MN', 'SR', 'K' ,'NI', 'NA', 'CD' 'MG','CO','HG', 'CS', 'CA', + +def obatin_edge(u, cutoff=10.0): + edgeids = [] + dismin = [] + dismax = [] + for res1, res2 in permutations(u.residues, 2): + dist = calc_dist(res1, res2) + if dist.min() <= cutoff: + edgeids.append([res1.ix, res2.ix]) + dismin.append(dist.min()*0.1) + dismax.append(dist.max()*0.1) + return edgeids, np.array([dismin, dismax]).T + + + +def check_connect(u, i, j): + if abs(i-j) != 1: + return 0 + else: + if i > j: + i = j + nb1 = len(u.residues[i].get_connections("bonds")) + nb2 = len(u.residues[i+1].get_connections("bonds")) + nb3 = len(u.residues[i:i+2].get_connections("bonds")) + if nb1 + nb2 == nb3 + 1: + return 1 + else: + return 0 + + + +def calc_dist(res1, res2): + #xx1 = res1.atoms.select_atoms('not name H*') + #xx2 = res2.atoms.select_atoms('not name H*') + #dist_array = distances.distance_array(xx1.positions,xx2.positions) + dist_array = distances.distance_array(res1.atoms.positions,res2.atoms.positions) + return dist_array + #return dist_array.max()*0.1, dist_array.min()*0.1 + + + + + + + + + diff --git a/model/datasets/pdbbind.py b/model/datasets/pdbbind.py new file mode 100644 index 0000000000000000000000000000000000000000..48d25f6b073ad9298a69b0401d2a45a93bcd60d7 --- /dev/null +++ b/model/datasets/pdbbind.py @@ -0,0 +1,657 @@ +import binascii +import glob +import hashlib +import os +# import pickle +import _pickle as pickle # use cPickle to speed up +import MDAnalysis as mda +from plyfile import PlyData +from torch_geometric.data import Data +from torch_geometric.transforms import FaceToEdge, Cartesian +from collections import defaultdict +from multiprocessing import Pool +import random +import copy +from joblib import Parallel, delayed +import numpy as np +import torch +from rdkit.Chem import MolToSmiles, MolFromSmiles, AddHs +from torch_geometric.data import Dataset, HeteroData +from torch_geometric.loader import DataLoader, DataListLoader +from torch_geometric.transforms import BaseTransform +from tqdm import tqdm +from loguru import logger +from datasets.process_mols import read_molecule, get_rec_graph, generate_conformer, \ + get_lig_graph_with_matching, extract_receptor_structure, parse_receptor, parse_pdb_from_path +from utils.diffusion_utils import modify_conformer, set_time +from utils.utils import read_strings_from_txt +from utils import so3, torus +import MDAnalysis as mda +from prefetch_generator import BackgroundGenerator +class DataLoaderX(DataLoader): + def __iter__(self): + return BackgroundGenerator(super().__iter__()) +class NoiseTransformBERT(BaseTransform): + def __init__(self, t_to_sigma, no_torsion, all_atom): + self.t_to_sigma = t_to_sigma + self.no_torsion = no_torsion + self.all_atom = all_atom + def __call__(self, data): + t = np.random.uniform() + # t_rot = np.random.uniform() + # t_tor = np.random.uniform() + t_tr, t_rot, t_tor = t, t, t + return self.apply_noise(data, t_tr, t_rot, t_tor) + def apply_noise(self, data, t_tr, t_rot, t_tor, tr_update = None, rot_update=None, torsion_updates=None): + # mdn mode make no update + if not torch.is_tensor(data['ligand'].pos): + data['ligand'].pos = random.choice(data['ligand'].pos) + set_time(data, t_tr, t_rot, t_tor, 1, self.all_atom, device=None) + # set noise scale and time + # in the first steps ,tor and rot set to zero ,because the ligand is not in the binding pocket,\ + # modify the ligand in those freendom degree is useless + eps_tor_sigma = 0.0314 + eps_tr_sigma = 0.1 + eps_rot_sigma = 0.1 + tr_sigma, rot_sigma, tor_sigma = self.t_to_sigma(t_tr, t_rot, t_tor) + # random like BERT style but probility is 0.8 and 0.2 + prob = random.random() + # eps_sigma = 1e-10 + # 15% randomly change a freedom degree to noise and not noise any freedom degree + if prob < 0.05: + prob /= 0.05 + # 85% randomly change a freedom degree to noise + if prob < 0.95: + """ + 0:tr + 1:rot + 2:tor + """ + freedom_to_noise = random.choice([0,1,2]) + if freedom_to_noise == 0: + tr_sigma, rot_sigma, tor_sigma = tr_sigma,eps_rot_sigma,eps_tor_sigma + elif freedom_to_noise == 1: + tr_sigma, rot_sigma, tor_sigma = eps_tr_sigma,rot_sigma,eps_tor_sigma + else: + tr_sigma, rot_sigma, tor_sigma = eps_tr_sigma,eps_rot_sigma,tor_sigma + torsion_updates = np.random.normal(loc=0.0, scale=tor_sigma, size=data['ligand'].edge_mask.sum()) if torsion_updates is None else torsion_updates + # random selected opne edge to change + if data['ligand'].edge_mask.sum() >= 1: + tmp = np.zeros_like(torsion_updates) + # selected = np.random.randint(0, 10, 1) + selected = np.random.randint(0,data['ligand'].edge_mask.sum(),1)[0] + tmp[selected] = 1 + torsion_updates = tmp*torsion_updates + eps_tor_sigma*torsion_updates + # torsion_updates = None if self.no_torsion else torsion_updates + # 15% not noise any freedom degree + else: + # return data + tr_sigma, rot_sigma, tor_sigma = eps_tr_sigma,eps_rot_sigma,eps_tor_sigma + + tr_update = torch.normal(mean=0, std=tr_sigma, size=(1, 3)) if tr_update is None else tr_update + rot_update = so3.sample_vec(eps=rot_sigma) if rot_update is None else rot_update + torsion_updates = np.random.normal(loc=0.0, scale=tor_sigma, size=data['ligand'].edge_mask.sum()) if torsion_updates is None else torsion_updates + torsion_updates = None if self.no_torsion else torsion_updates + + modify_conformer(data, tr_update, torch.from_numpy(rot_update).float(), torsion_updates) + data.tr_score = -tr_update / tr_sigma ** 2 + data.rot_score = torch.from_numpy(so3.score_vec(vec=rot_update, eps=rot_sigma)).float().unsqueeze(0) + data.tor_score = None if self.no_torsion else torch.from_numpy(torus.score(torsion_updates, tor_sigma)).float() + data.tor_sigma_edge = None if self.no_torsion else np.ones(data['ligand'].edge_mask.sum()) * tor_sigma + return data +class NoiseTransform(BaseTransform): + def __init__(self, t_to_sigma, no_torsion, all_atom): + self.t_to_sigma = t_to_sigma + self.no_torsion = no_torsion + self.all_atom = all_atom + + def __call__(self, data): + t = np.random.uniform() + t_tr, t_rot, t_tor = t, t, t + return self.apply_noise(data, t_tr, t_rot, t_tor) + + def apply_noise(self, data, t_tr, t_rot, t_tor, tr_update = None, rot_update=None, torsion_updates=None): + # mdn mode make no update + if not torch.is_tensor(data['ligand'].pos): + data['ligand'].pos = random.choice(data['ligand'].pos) + + tr_sigma, rot_sigma, tor_sigma = self.t_to_sigma(t_tr, t_rot, t_tor) + set_time(data, t_tr, t_rot, t_tor, 1, self.all_atom, device=None) + + tr_update = torch.normal(mean=0, std=tr_sigma, size=(1, 3)) if tr_update is None else tr_update + rot_update = so3.sample_vec(eps=rot_sigma) if rot_update is None else rot_update + torsion_updates = np.random.normal(loc=0.0, scale=tor_sigma, size=data['ligand'].edge_mask.sum()) if torsion_updates is None else torsion_updates + torsion_updates = None if self.no_torsion else torsion_updates + modify_conformer(data, tr_update, torch.from_numpy(rot_update).float(), torsion_updates) + + data.tr_score = -tr_update / tr_sigma ** 2 + data.rot_score = torch.from_numpy(so3.score_vec(vec=rot_update, eps=rot_sigma)).float().unsqueeze(0) + data.tor_score = None if self.no_torsion else torch.from_numpy(torus.score(torsion_updates, tor_sigma)).float() + data.tor_sigma_edge = None if self.no_torsion else np.ones(data['ligand'].edge_mask.sum()) * tor_sigma + return data + +class PDBBind(Dataset): + def __init__(self, root, transform=None, cache_path='data/cache', split_path='data/', limit_complexes=0, + receptor_radius=30, num_workers=1, c_alpha_max_neighbors=None, popsize=15, maxiter=15, + matching=True, keep_original=False, max_lig_size=None, remove_hs=False, num_conformers=1, all_atoms=False, + atom_radius=5, atom_max_neighbors=None, esm_embeddings_path=None, require_ligand=False, + ligands_list=None, protein_path_list=None, ligand_descriptions=None, keep_local_structures=False,surface_path = None): + + super(PDBBind, self).__init__(root, transform) + self.surface_path = surface_path + self.transform = transform + self.pdbbind_dir = root + self.max_lig_size = max_lig_size + self.split_path = split_path + self.limit_complexes = limit_complexes + self.receptor_radius = receptor_radius + self.num_workers = num_workers + self.c_alpha_max_neighbors = c_alpha_max_neighbors + self.remove_hs = remove_hs + self.esm_embeddings_path = esm_embeddings_path + self.require_ligand = require_ligand + self.protein_path_list = protein_path_list + self.ligand_descriptions = ligand_descriptions + self.keep_local_structures = keep_local_structures + if matching or protein_path_list is not None and ligand_descriptions is not None: + cache_path += '_torsion' + if all_atoms: + cache_path += '_allatoms' + self.full_cache_path = os.path.join(cache_path, f'limit{self.limit_complexes}' + f'_INDEX{os.path.splitext(os.path.basename(self.split_path))[0]}' + f'_maxLigSize{self.max_lig_size}_H{int(not self.remove_hs)}' + f'_recRad{self.receptor_radius}_recMax{self.c_alpha_max_neighbors}' + + ('' if not all_atoms else f'_atomRad{atom_radius}_atomMax{atom_max_neighbors}') + + ('' if not matching or num_conformers == 1 else f'_confs{num_conformers}') + + ('' if self.esm_embeddings_path is None else f'_esmEmbeddings') + + ('' if not keep_local_structures else f'_keptLocalStruct') + + ('' if protein_path_list is None or ligand_descriptions is None else str(binascii.crc32(''.join(ligand_descriptions + protein_path_list).encode())))) + + self.popsize, self.maxiter = popsize, maxiter + self.matching, self.keep_original = matching, keep_original + self.num_conformers = num_conformers + self.all_atoms = all_atoms + self.atom_radius, self.atom_max_neighbors = atom_radius, atom_max_neighbors + if not os.path.exists(os.path.join(self.full_cache_path, "heterographs_0.pkl"))\ + or (require_ligand and not os.path.exists(os.path.join(self.full_cache_path, "rdkit_ligands_0.pkl"))): + os.makedirs(self.full_cache_path, exist_ok=True) + if protein_path_list is None or ligand_descriptions is None: + self.preprocessing() + else: + self.inference_preprocessing() + logger.info('Training dataset size: {}'.format(len(glob.glob(os.path.join(self.full_cache_path,'heterographs_*.pkl'))))) + # logger.info('loading data from memory: ', os.path.join(self.full_cache_path, "heterographs.pkl")) + + # with open(os.path.join(self.full_cache_path, "heterographs.pkl"), 'rb') as f: + # self.complex_graphs = pickle.load(f) + # print_statistics(self.complex_graphs) + # logger.info('loaded data from memory: ', len(self.complex_graphs)) + # # filter out complexes with ligand not meet required in tarinset! + # if 'timesplit' not in os.path.basename(self.split_path): + + # filter_names = [i.strip() for i in open('/home/caoduanhua/DeepLearningForDock/DiffDockForScreen/diffScreen/data/pdbbind_pdbscreen/splits/data_filter_ligpre').readlines()] + # logger.info('only ligpre success data for train ') + # self.complex_graphs = [data for data in self.complex_graphs if data.name in filter_names] + # logger.info('only ligpre success data for train: nums: ',len(self.complex_graphs)) + + # logger.info('loaded data from memory: ', len(self.complex_graphs)) + # if require_ligand: + # logger.info('loading ligand data from memory: ', os.path.join(self.full_cache_path, "rdkit_ligands.pkl")) + # with open(os.path.join(self.full_cache_path, "rdkit_ligands.pkl"), 'rb') as f: + # self.rdkit_ligands = pickle.load(f) + # logger.info('loaded ligand data from memory!') + + def len(self): + return len(glob.glob(os.path.join(self.full_cache_path,'heterographs_*.pkl'))) + # return 80 + def get_complexs_list(self,num): + graphs_list = [] + for idx in range(min(num,len(glob.glob(os.path.join(self.full_cache_path,'heterographs_*.pkl'))))): + try: + with open(os.path.join(self.full_cache_path,f'heterographs_{idx}.pkl'),'rb') as f: + complex_graph = pickle.load(f) + complex_graph['ligand'].orig_pos -= complex_graph.original_center.numpy() + complex_graph['receptor'].center_pos -= complex_graph.original_center.numpy() + complex_graph['receptor'].atoms_pos -= complex_graph.original_center.numpy() + graphs_list.append(complex_graph) + except: + continue + return graphs_list + + def get(self, idx): + if self.require_ligand: + with open(os.path.join(self.full_cache_path,f'heterographs_{idx}.pkl'),'rb') as f: + complex_graph = pickle.load(f) + with open(os.path.join(self.full_cache_path,f'rdkit_ligands_{idx}.pkl'),'rb') as f: + complex_graph.mol = pickle.load(f) + # complex_graph = copy.deepcopy(self.complex_graphs[idx]) + # complex_graph.mol = copy.deepcopy(self.rdkit_ligands[idx]) + complex_graph['ligand'].orig_pos -= complex_graph.original_center.numpy() + complex_graph['receptor'].center_pos -= complex_graph.original_center.numpy() + complex_graph['receptor'].atoms_pos -= complex_graph.original_center.numpy() + # for mdn traing + if self.transform is None and not self.require_ligand: + logger.info('for mdn traing, use original ligand pos') + complex_graph['ligand'].pos = torch.from_numpy(complex_graph['ligand'].orig_pos).float() + + return complex_graph + else: + with open(os.path.join(self.full_cache_path,f'heterographs_{idx}.pkl'),'rb') as f: + complex_graph = pickle.load(f) + # complex_graph = copy.deepcopy(self.complex_graphs[idx]) + complex_graph['ligand'].orig_pos -= complex_graph.original_center.numpy() + complex_graph['receptor'].center_pos -= complex_graph.original_center.numpy() + complex_graph['receptor'].atoms_pos -= complex_graph.original_center.numpy() + if self.transform is None and not self.require_ligand: + # when use mdn traing ,use original ligand pos,test use rdkit pos + logger.info('for mdn traing, use original ligand pos') + complex_graph['ligand'].pos = torch.from_numpy(complex_graph['ligand'].orig_pos).float() + return complex_graph + + def preprocessing(self): + assert self.surface_path is not None,'surface_path is None please set this param if you want to use surface feature' + logger.info(f'Processing complexes from [{self.split_path}] and saving it to [{self.full_cache_path}]') + complex_names_all = read_strings_from_txt(self.split_path) + logger.info('complex_names_all: ',len(complex_names_all)) + if self.limit_complexes is not None and self.limit_complexes != 0: + complex_names_all = complex_names_all[:self.limit_complexes] + logger.info(f'Loading {len(complex_names_all)} complexes.') + if self.esm_embeddings_path is not None: + # map protein name to embeddings , such as 5y80_protein_processed -> 1028 embeddings vectors + id_to_embeddings = torch.load(self.esm_embeddings_path) + # chain_embeddings_dictlist = defaultdict(list) + # for key, embedding in id_to_embeddings.items(): + # key_name = key # key_name is the protein name like 5y80 + # if key_name in complex_names_all: + # chain_embeddings_dictlist[key_name].append(embedding) + lm_embeddings_chains_all = [] + embedding_names = list(id_to_embeddings.keys()) + complex_names_all = [name for name in embedding_names if name.split('_')[0] in set(complex_names_all)] + # complex_names_all = list(set(complex_names_all).intersection(set(embedding_names))) + # logger.info('complex_names_all: ',len(complex_names_all)) + # logger.info(complex_names_all) + complex_names_all_new = [] + for name in complex_names_all: + try: + + lm_embeddings_chains_all.append(id_to_embeddings[name]) + complex_names_all_new.append(name.split('_')[0]) + except: + # complex_names_all.remove(name.split('_')[0]) + continue + assert len(complex_names_all) == len(lm_embeddings_chains_all),'len(complex_names_all) {}!= {}len(lm_embeddings_chains_all)'.format(len(complex_names_all),len(lm_embeddings_chains_all)) + # lm_embeddings_chains_all.append(None) + complex_names_all = complex_names_all_new + else: + lm_embeddings_chains_all = [None] * len(complex_names_all) + + if self.num_workers > 1: + # running preprocessing in parallel on multiple workers and saving the progress every 1000 complexes + for i in range(len(complex_names_all)//1000+1): + if os.path.exists(os.path.join(self.full_cache_path, f"heterographs{i}.pkl")): + continue + complex_names = complex_names_all[1000*i:1000*(i+1)] + lm_embeddings_chains = lm_embeddings_chains_all[1000*i:1000*(i+1)] + complex_graphs, rdkit_ligands = [], [] + # if self.num_workers > 1: + # p = Pool(self.num_workers, maxtasksperchild=1) + # p.__enter__() + with tqdm(total=len(complex_names), desc=f'loading complexes {i}/{len(complex_names_all)//1000+1}') as pbar: + # map_fn = p.imap_unordered if self.num_workers > 1 else map + t_list = Parallel(n_jobs=self.num_workers, backend="multiprocessing")(delayed(self.get_complex)(x) for x in tqdm(zip(complex_names, lm_embeddings_chains, [None] * len(complex_names), [None] * len(complex_names)),total=len(complex_names))) + for t in t_list: + complex_graphs.extend(t[0]) + rdkit_ligands.extend(t[1]) + pbar.update() + + # for t in map_fn(self.get_complex, zip(complex_names, lm_embeddings_chains, [None] * len(complex_names), [None] * len(complex_names))): + # complex_graphs.extend(t[0]) + # rdkit_ligands.extend(t[1]) + # pbar.update() + # if self.num_workers > 1: p.__exit__(None, None, None) + + with open(os.path.join(self.full_cache_path, f"heterographs{i}.pkl"), 'wb') as f: + pickle.dump((complex_graphs), f,protocol=-1) + with open(os.path.join(self.full_cache_path, f"rdkit_ligands{i}.pkl"), 'wb') as f: + pickle.dump((rdkit_ligands), f,protocol=-1) + + complex_graphs_all = [] + for i in range(len(complex_names_all)//1000+1): + with open(os.path.join(self.full_cache_path, f"heterographs{i}.pkl"), 'rb') as f: + l = pickle.load(f) + complex_graphs_all.extend(l) + with open(os.path.join(self.full_cache_path, f"heterographs.pkl"), 'wb') as f: + pickle.dump((complex_graphs_all), f,protocol=-1) + + rdkit_ligands_all = [] + for i in range(len(complex_names_all) // 1000 + 1): + with open(os.path.join(self.full_cache_path, f"rdkit_ligands{i}.pkl"), 'rb') as f: + l = pickle.load(f) + rdkit_ligands_all.extend(l) + with open(os.path.join(self.full_cache_path, f"rdkit_ligands.pkl"), 'wb') as f: + pickle.dump((rdkit_ligands_all), f,protocol=-1) + else: + complex_graphs, rdkit_ligands = [], [] + with tqdm(total=len(complex_names_all), desc='loading complexes') as pbar: + for t in map(self.get_complex, zip(complex_names_all, lm_embeddings_chains_all, [None] * len(complex_names_all), [None] * len(complex_names_all))): + + complex_graphs.extend(t[0]) + rdkit_ligands.extend(t[1]) + pbar.update() + with open(os.path.join(self.full_cache_path, "heterographs.pkl"), 'wb') as f: + pickle.dump((complex_graphs), f,protocol=-1) + with open(os.path.join(self.full_cache_path, "rdkit_ligands.pkl"), 'wb') as f: + pickle.dump((rdkit_ligands), f,protocol=-1) + def inference_preprocessing(self): + ligands_list = [] + logger.info('Reading molecules and generating local structures with RDKit (unless --keep_local_structures is turned on).') + failed_ligand_indices = [] + for idx, ligand_description in tqdm(enumerate(self.ligand_descriptions)): + try: + mol = MolFromSmiles(ligand_description) # check if it is a smiles or a path + if mol is not None: + mol = AddHs(mol) + generate_conformer(mol) + ligands_list.append(mol) + else: + mol = read_molecule(ligand_description, remove_hs=False, sanitize=True) + if mol is None: + raise Exception('RDKit could not read the molecule ', ligand_description) + if not self.keep_local_structures: + mol.RemoveAllConformers() + mol = AddHs(mol) + generate_conformer(mol) + ligands_list.append(mol) + except Exception as e: + + logger.info('Failed to read molecule ', ligand_description, ' We are skipping it. The reason is the exception: ', e) + failed_ligand_indices.append(idx) + for index in sorted(failed_ligand_indices, reverse=True): + del self.protein_path_list[index] + del self.ligand_descriptions[index] + + if self.esm_embeddings_path is not None: + logger.info('Reading language model embeddings.') + lm_embeddings_chains_all = [] + if not os.path.exists(self.esm_embeddings_path): raise Exception('ESM embeddings path does not exist: ',self.esm_embeddings_path) + for protein_path in self.protein_path_list: + embeddings_paths = sorted(glob.glob(os.path.join(self.esm_embeddings_path, os.path.basename(protein_path)) + '*')) + lm_embeddings_chains = [] + for embeddings_path in embeddings_paths: + lm_embeddings_chains.append(torch.load(embeddings_path)['representations'][33]) + lm_embeddings_chains_all.append(lm_embeddings_chains) + else: + lm_embeddings_chains_all = [None] * len(self.protein_path_list) + + logger.info('Generating graphs for ligands and proteins') + if self.num_workers > 1: + # running preprocessing in parallel on multiple workers and saving the progress every 1000 complexes + for i in range(len(self.protein_path_list)//1000+1): + if os.path.exists(os.path.join(self.full_cache_path, f"heterographs{i}.pkl")): + continue + protein_paths_chunk = self.protein_path_list[1000*i:1000*(i+1)] + ligand_description_chunk = self.ligand_descriptions[1000*i:1000*(i+1)] + ligands_chunk = ligands_list[1000 * i:1000 * (i + 1)] + lm_embeddings_chains = lm_embeddings_chains_all[1000*i:1000*(i+1)] + complex_graphs, rdkit_ligands = [], [] + if self.num_workers > 1: + p = Pool(self.num_workers, maxtasksperchild=1) + p.__enter__() + with tqdm(total=len(protein_paths_chunk), desc=f'loading complexes {i}/{len(protein_paths_chunk)//1000+1}') as pbar: + map_fn = p.imap_unordered if self.num_workers > 1 else map + for t in map_fn(self.get_complex, zip(protein_paths_chunk, lm_embeddings_chains, ligands_chunk,ligand_description_chunk)): + complex_graphs.extend(t[0]) + rdkit_ligands.extend(t[1]) + pbar.update() + if self.num_workers > 1: p.__exit__(None, None, None) + + with open(os.path.join(self.full_cache_path, f"heterographs{i}.pkl"), 'wb') as f: + pickle.dump((complex_graphs), f,protocol=-1) + with open(os.path.join(self.full_cache_path, f"rdkit_ligands{i}.pkl"), 'wb') as f: + pickle.dump((rdkit_ligands), f,protocol=-1) + + complex_graphs_all = [] + for i in range(len(self.protein_path_list)//1000+1): + with open(os.path.join(self.full_cache_path, f"heterographs{i}.pkl"), 'rb') as f: + l = pickle.load(f) + complex_graphs_all.extend(l) + with open(os.path.join(self.full_cache_path, f"heterographs.pkl"), 'wb') as f: + pickle.dump((complex_graphs_all), f,protocol=-1) + + rdkit_ligands_all = [] + for i in range(len(self.protein_path_list) // 1000 + 1): + with open(os.path.join(self.full_cache_path, f"rdkit_ligands{i}.pkl"), 'rb') as f: + l = pickle.load(f) + rdkit_ligands_all.extend(l) + with open(os.path.join(self.full_cache_path, f"rdkit_ligands.pkl"), 'wb') as f: + pickle.dump((rdkit_ligands_all), f,protocol=-1) + else: + complex_graphs, rdkit_ligands = [], [] + with tqdm(total=len(self.protein_path_list), desc='loading complexes') as pbar: + for t in map(self.get_complex, zip(self.protein_path_list, lm_embeddings_chains_all, ligands_list, self.ligand_descriptions)): + complex_graphs.extend(t[0]) + rdkit_ligands.extend(t[1]) + pbar.update() + if complex_graphs == []: raise Exception('Preprocessing did not succeed for any complex') + with open(os.path.join(self.full_cache_path, "heterographs.pkl"), 'wb') as f: + pickle.dump((complex_graphs), f,protocol=-1) + with open(os.path.join(self.full_cache_path, "rdkit_ligands.pkl"), 'wb') as f: + pickle.dump((rdkit_ligands), f,protocol=-1) + def get_complex(self, par): + name, lm_embedding_chains, ligand, ligand_description = par + if not os.path.exists(os.path.join(self.pdbbind_dir, name)) and ligand is None: + logger.info(os.path.join(self.pdbbind_dir, name)) + logger.info("Folder not found", name) + logger.info("Skipping", name) + return [], [] + if ligand is not None: + rec_model = parse_pdb_from_path(name) + pure_pocket_path = os.path.join(os.path.splitext(name)[0],'_pure.pdb') + # mda_rec_model = mda.Universe(name) + name = f'{name}_{ligand_description}' + ligs = [ligand] + else: + try: + rec_path = glob.glob(f'{self.surface_path}/{name}/*.pdb')[0] + rec_model = parse_pdb_from_path(rec_path) + pure_pocket_path = rec_path.replace('.pdb','_pure.pdb') + # mda_rec_model = mda.Universe(os.path.join(self.pdbbind_dir, name, f'{name}_pocket.pdb')) + except Exception as e: + logger.info(f'Skipping {name} because of the error:') + logger.info(e) + return [], [] + ligs = [read_abs_file_mol(os.path.join(self.pdbbind_dir, name,f'{name}_ligand.sdf'), remove_hs=False, sanitize=True)] + # ligs = read_mols(self.pdbbind_dir, name, remove_hs=False) + complex_graphs = [] + failed_indices = [] + if len(ligs)==0: + logger.info(f'No ligands found for {name}') + return [],[] + # assert len(ligs) > 0, f'No ligands found for {name}' + for i, lig in enumerate(ligs): + if self.max_lig_size is not None and lig.GetNumHeavyAtoms() > self.max_lig_size: + logger.info(f'Ligand with {lig.GetNumHeavyAtoms()} heavy atoms is larger than max_lig_size {self.max_lig_size}. Not including {name} in preprocessed data.') + continue + complex_graph = HeteroData() + complex_graph['name'] = name + try: + get_lig_graph_with_matching(lig, complex_graph, self.popsize, self.maxiter, self.matching, self.keep_original, + self.num_conformers, remove_hs=self.remove_hs) + + rec, rec_coords, c_alpha_coords, n_coords, c_coords, lm_embeddings = extract_receptor_structure(copy.deepcopy(rec_model), lig, save_file=pure_pocket_path,lm_embedding_chains=lm_embedding_chains) + if lm_embeddings is not None and c_alpha_coords is not None and len(c_alpha_coords) != len(lm_embeddings): + assert lm_embeddings is not None and c_alpha_coords is not None and len(c_alpha_coords) == len(lm_embeddings),'length error' + logger.info(f'LM embeddings for complex {name} did not have the right length for the protein. Skipping {name}.') + failed_indices.append(i) + continue + mda_rec_model = mda.Universe(pure_pocket_path) + # raise 'pure_pocket_path : {}'.format(pure_pocket_path) + get_rec_graph(mda_rec_model, rec_coords, c_alpha_coords, n_coords, c_coords, complex_graph, rec_radius=self.receptor_radius, + c_alpha_max_neighbors=self.c_alpha_max_neighbors, all_atoms=self.all_atoms, + atom_radius=self.atom_radius, atom_max_neighbors=self.atom_max_neighbors, remove_hs=self.remove_hs, lm_embeddings=lm_embeddings) + except Exception as e: + logger.info(f'Skipping {name} because of the rec_model parser error:') + logger.info(e) + failed_indices.append(i) + continue + protein_center = torch.mean(complex_graph['receptor'].pos, dim=0, keepdim=True) + complex_graph['receptor'].pos -= protein_center + if self.all_atoms: + complex_graph['atom'].pos -= protein_center + + if (not self.matching) or self.num_conformers == 1: + complex_graph['ligand'].pos -= protein_center + else: + for p in complex_graph['ligand'].pos: + p -= protein_center + + ligand_center = torch.mean(complex_graph['ligand'].pos, dim=0, keepdim=True) + complex_graph.original_center = protein_center + complex_graph.original_ligand_center = ligand_center + protein_center + # add surface + if self.surface_path is not None: + try: + if len(glob.glob(f'{self.surface_path}/{name}/*.ply'))==0: + logger.info('no surface file for ',name) + failed_indices.append(i) + continue + with open(glob.glob(f'{self.surface_path}/{name}/*.ply')[0], 'rb') as f: + data = PlyData.read(f) + features = ([torch.tensor(data['vertex'][axis.name]) for axis in data['vertex'].properties if axis.name not in ['nx', 'ny', 'nz'] ]) + pos = torch.stack(features[:3], dim=-1) + # pos 需要减去center_protein_pos + pos -= complex_graph.original_center + features = torch.stack(features[3:], dim=-1) + face = None + if 'face' in data: + faces = data['face']['vertex_indices'] + faces = [torch.tensor(fa, dtype=torch.long) for fa in faces] + face = torch.stack(faces, dim=-1) + data = Data(x=features, pos=pos, face=face) + data = FaceToEdge()(data) + data = Cartesian(cat=False)(data) + complex_graph['surface'].pos = data.pos + complex_graph['surface'].x = data.x + complex_graph['surface','surface_edge','surface'].edge_index = data.edge_index + complex_graph['surface','surface_edge','surface'].edge_attr = data.edge_attr + except Exception as e: + logger.info(f'Skipping {name} because of the surface error:') + logger.info(e) + failed_indices.append(i) + continue + # surface end + complex_graphs.append(complex_graph) + for idx_to_delete in sorted(failed_indices, reverse=True): + del ligs[idx_to_delete] + + return complex_graphs, ligs +def print_statistics(complex_graphs): + statistics = ([], [], [], []) + + for complex_graph in complex_graphs: + lig_pos = complex_graph['ligand'].pos if torch.is_tensor(complex_graph['ligand'].pos) else complex_graph['ligand'].pos[0] + radius_protein = torch.max(torch.linalg.vector_norm(complex_graph['receptor'].pos, dim=1)) + molecule_center = torch.mean(lig_pos, dim=0) + radius_molecule = torch.max( + torch.linalg.vector_norm(lig_pos - molecule_center.unsqueeze(0), dim=1)) + distance_center = torch.linalg.vector_norm(molecule_center) + statistics[0].append(radius_protein) + statistics[1].append(radius_molecule) + statistics[2].append(distance_center) + if "rmsd_matching" in complex_graph: + statistics[3].append(complex_graph.rmsd_matching) + else: + statistics[3].append(0) + + name = ['radius protein', 'radius molecule', 'distance protein-mol', 'rmsd matching'] + logger.info('Number of complexes: ', len(complex_graphs)) + for i in range(4): + array = np.asarray(statistics[i]) + logger.info(f"{name[i]}: mean {np.mean(array)}, std {np.std(array)}, max {np.max(array)}") + +def construct_loader(args, t_to_sigma): + if args.transformStyle=='BERT': + transform = NoiseTransformBERT(t_to_sigma=t_to_sigma, no_torsion=args.no_torsion, + all_atom=args.all_atoms) if not args.model_type == 'mdn_model' else None + if args.transformStyle=='diffdock': + transform = NoiseTransform(t_to_sigma=t_to_sigma, no_torsion=args.no_torsion, + all_atom=args.all_atoms) if not args.model_type == 'mdn_model' else None + + + common_args = {'transform': transform, 'root': args.data_dir, 'limit_complexes': args.limit_complexes, + 'receptor_radius': args.receptor_radius, + 'c_alpha_max_neighbors': args.c_alpha_max_neighbors, + 'remove_hs': args.remove_hs, 'max_lig_size': args.max_lig_size, + 'matching': args.matching, 'popsize': args.matching_popsize, 'maxiter': args.matching_maxiter, + 'num_workers': args.num_workers, 'all_atoms': args.all_atoms, + 'atom_radius': args.atom_radius, 'atom_max_neighbors': args.atom_max_neighbors, + 'esm_embeddings_path': args.esm_embeddings_path,'surface_path':args.surface_path} + + train_dataset = PDBBind(cache_path=args.cache_path, split_path=args.split_train, keep_original=True, + num_conformers=args.num_conformers, **common_args) + val_dataset = PDBBind(cache_path=args.cache_path, split_path=args.split_val, keep_original=True, **common_args) + + # loader_class = DataListLoader if torch.cuda.is_available() else DataLoader + loader_class = DataLoaderX + # prefetch_factor = 0 + train_loader = loader_class(dataset=train_dataset, batch_size=args.batch_size, num_workers=args.num_dataloader_workers,shuffle=True, pin_memory=args.pin_memory,prefetch_factor = 2,drop_last = True) + val_loader = loader_class(dataset=val_dataset, batch_size=args.batch_size, num_workers=args.num_dataloader_workers,shuffle=True, pin_memory=args.pin_memory,prefetch_factor = 2) + + return train_loader, val_loader + +def read_mol(pdbbind_dir, name, remove_hs=False): + lig = read_molecule(os.path.join(pdbbind_dir, name, f'{name}_ligand.sdf'), remove_hs=remove_hs, sanitize=True) + if lig is None: # read mol2 file if sdf file cannot be sanitized + logger.info('Using the .sdf file failed. We found a .mol2 file instead and are trying to use that.') + lig = read_molecule(os.path.join(pdbbind_dir, name, f'{name}_ligand.mol2'), remove_hs=remove_hs, sanitize=True) + return lig +def read_abs_file_mol(file, remove_hs=False, sanitize=True): + mol = read_molecule(file, remove_hs=remove_hs, sanitize=True) + + if file.endswith(".sdf") and mol is None: + # mol = read_molecule(file, remove_hs=remove_hs, sanitize=True) + if os.path.exists(file[:-4] + ".mol2"): + logger.info('Using the .sdf file failed. We found a .mol2 file instead and are trying to use that.') + mol = read_molecule(file[:-4] + ".mol2", remove_hs=remove_hs, sanitize=True) + elif file.endswith(".mol2") and mol is None: + if os.path.exists(file[:-4] + ".sdf"): + logger.info('Using the .mol2 file failed. We found a .sdf file instead and are trying to use that.') + mol = read_molecule(file[:-4] + ".sdf", remove_hs=remove_hs, sanitize=True) + + return mol +from rdkit.Chem import AllChem + + +def read_mols(pdbbind_dir, name, remove_hs=False): + ligs = [] + for file in os.listdir(os.path.join(pdbbind_dir, name)): + if 'rdkit' not in file: + if file.endswith(".sdf"): + lig = read_molecule(os.path.join(pdbbind_dir, name, file), remove_hs=remove_hs, sanitize=True) + if lig is not None: + try: + mol_rdkit = copy.deepcopy(lig) + mol_rdkit.RemoveAllConformers() + mol_rdkit = AllChem.AddHs(mol_rdkit) + generate_conformer(mol_rdkit) + ligs.append(lig) + break + except: + continue + else: + continue + elif file.endswith(".mol2"): + lig = read_molecule(os.path.join(pdbbind_dir, name, file), remove_hs=remove_hs, sanitize=True) + if lig is not None: + try: + mol_rdkit = copy.deepcopy(lig) + mol_rdkit.RemoveAllConformers() + mol_rdkit = AllChem.AddHs(mol_rdkit) + generate_conformer(mol_rdkit) + ligs.append(lig) + break + except: + continue + else: + continue + return ligs \ No newline at end of file diff --git a/model/datasets/pdbbind_lm_embedding_preparation.py b/model/datasets/pdbbind_lm_embedding_preparation.py new file mode 100644 index 0000000000000000000000000000000000000000..36575e529771cab392e7ea74f30c87ece3130899 --- /dev/null +++ b/model/datasets/pdbbind_lm_embedding_preparation.py @@ -0,0 +1,95 @@ +import os +from argparse import FileType, ArgumentParser + +import numpy as np +from Bio.PDB import PDBParser +from Bio.Seq import Seq +from Bio.SeqRecord import SeqRecord +from tqdm import tqdm + +parser = ArgumentParser() +parser.add_argument('--data_dir', type=str, default='model/data/PDBBind_processed', help='') +parser.add_argument('--chain_cutoff', type=int, default=10, help='') +parser.add_argument('--out_file', type=str, default="model/data/pdbbind_sequences.fasta") +args = parser.parse_args() + +cutoff = args.chain_cutoff +data_dir = args.data_dir +names = os.listdir(data_dir) +#%% +from Bio import SeqIO +biopython_parser = PDBParser() + +three_to_one = {'ALA': 'A', +'ARG': 'R', +'ASN': 'N', +'ASP': 'D', +'CYS': 'C', +'GLN': 'Q', +'GLU': 'E', +'GLY': 'G', +'HIS': 'H', +'ILE': 'I', +'LEU': 'L', +'LYS': 'K', +'MET': 'M', +'MSE': 'M', # this is almost the same AA as MET. The sulfur is just replaced by Selen +'PHE': 'F', +'PRO': 'P', +'PYL': 'O', +'SER': 'S', +'SEC': 'U', +'THR': 'T', +'TRP': 'W', +'TYR': 'Y', +'VAL': 'V', +'ASX': 'B', +'GLX': 'Z', +'XAA': 'X', +'XLE': 'J'} + +sequences = [] +ids = [] +for name in tqdm(names): + if name == '.DS_Store': continue + if os.path.exists(os.path.join(data_dir, name, f'{name}_protein_processed.pdb')): + rec_path = os.path.join(data_dir, name, f'{name}_protein_processed.pdb') + elif os.path.exists(os.path.join(data_dir, name, f'{name}_protein.pdb')): + rec_path = os.path.join(data_dir, name, f'{name}_protein.pdb') + else: + continue + if cutoff > 10: + rec_path = os.path.join(data_dir, name, f'{name}_protein_obabel_reduce.pdb') + if not os.path.exists(rec_path): + rec_path = os.path.join(data_dir, name, f'{name}_protein.pdb') + structure = biopython_parser.get_structure('random_id', rec_path) + structure = structure[0] + for i, chain in enumerate(structure): + seq = '' + for res_idx, residue in enumerate(chain): + if residue.get_resname() == 'HOH': + continue + residue_coords = [] + c_alpha, n, c = None, None, None + for atom in residue: + if atom.name == 'CA': + c_alpha = list(atom.get_vector()) + if atom.name == 'N': + n = list(atom.get_vector()) + if atom.name == 'C': + c = list(atom.get_vector()) + if c_alpha != None and n != None and c != None: # only append residue if it is an amino acid and not + try: + seq += three_to_one[residue.get_resname()] + except Exception as e: + seq += '-' + print("encountered unknown AA: ", residue.get_resname(), ' in the complex ', name, '. Replacing it with a dash - .') + sequences.append(seq) + ids.append(f'{name}_chain_{i}') +records = [] +for (index, seq) in zip(ids,sequences): + record = SeqRecord(Seq(seq), str(index)) + record.description = '' + records.append(record) +SeqIO.write(records, args.out_file, "fasta") + diff --git a/model/datasets/process_mols.py b/model/datasets/process_mols.py new file mode 100644 index 0000000000000000000000000000000000000000..79741cc345002f203b01d005cf4c4550db3294c8 --- /dev/null +++ b/model/datasets/process_mols.py @@ -0,0 +1,684 @@ +import copy +import os +import warnings + +import numpy as np +import scipy.spatial as spa +import torch +from Bio.PDB import PDBParser +from Bio.PDB.PDBExceptions import PDBConstructionWarning +from rdkit import Chem +from rdkit.Chem.rdchem import BondType as BT +from rdkit.Chem import AllChem, GetPeriodicTable, RemoveHs +from rdkit.Geometry import Point3D +from scipy import spatial +from scipy.special import softmax +from torch_cluster import radius_graph +from itertools import permutations +import MDAnalysis as mda +from MDAnalysis.analysis import distances +from scipy.spatial import distance_matrix +import torch.nn.functional as F +from datasets.conformer_matching import get_torsion_angles, optimize_rotatable_bonds +from utils.torsion import get_transformation_mask +from loguru import logger +def remove_all_hs(mol,sanitize=None): + params = Chem.RemoveHsParameters() + params.removeAndTrackIsotopes = True + params.removeDefiningBondStereo = True + params.removeDegreeZero = True + params.removeDummyNeighbors = True + params.removeHigherDegrees = True + params.removeHydrides = True + params.removeInSGroups = True + params.removeIsotopes = True + params.removeMapped = True + params.removeNonimplicit = True + params.removeOnlyHNeighbors = True + params.removeWithQuery = True + params.removeWithWedgedBond = True + if sanitize is not None: + params.sanitize = sanitize + return RemoveHs(mol, params) +METAL = ["LI","NA","K","RB","CS","MG","TL","CU","AG","BE","NI","PT","ZN","CO","PD","AG","CR","FE","V","MN","HG",'GA', + "CD","YB","CA","SN","PB","EU","SR","SM","BA","RA","AL","IN","TL","Y","LA","CE","PR","ND","GD","TB","DY","ER", + "TM","LU","HF","ZR","CE","U","PU","TH"] +def obtain_self_dist(res): + try: + #xx = res.atoms.select_atoms("not name H*") + xx = res.atoms + dists = distances.self_distance_array(xx.positions) + ca = xx.select_atoms("name CA") + c = xx.select_atoms("name C") + n = xx.select_atoms("name N") + o = xx.select_atoms("name O") + return [dists.max()*0.1, dists.min()*0.1, distances.dist(ca,o)[-1][0]*0.1, distances.dist(o,n)[-1][0]*0.1, distances.dist(n,c)[-1][0]*0.1] + except: + return [0, 0, 0, 0, 0] +def obtain_dihediral_angles(res): + try: + if res.phi_selection() is not None: + phi = res.phi_selection().dihedral.value() + else: + phi = 0 + if res.psi_selection() is not None: + psi = res.psi_selection().dihedral.value() + else: + psi = 0 + if res.omega_selection() is not None: + omega = res.omega_selection().dihedral.value() + else: + omega = 0 + if res.chi1_selection() is not None: + chi1 = res.chi1_selection().dihedral.value() + else: + chi1 = 0 + return [phi*0.01, psi*0.01, omega*0.01, chi1*0.01] + except: + return [0, 0, 0, 0] +##'FE', 'SR', 'GA', 'IN', 'ZN', 'CU', 'MN', 'SR', 'K' ,'NI', 'NA', 'CD' 'MG','CO','HG', 'CS', 'CA', +def obatin_edge(u, cutoff=10.0): + edgeids = [] + dismin = [] + dismax = [] + for res1, res2 in permutations(u.residues, 2): + dist = calc_dist(res1, res2) + if dist.min() <= cutoff: + edgeids.append([res1.ix, res2.ix]) + dismin.append(dist.min()*0.1) + dismax.append(dist.max()*0.1) + return edgeids, np.array([dismin, dismax]).T +def check_connect(u, i, j): + try: + if abs(i-j) != 1: + return 0 + else: + if i > j: + i = j + nb1 = len(u.residues[i].get_connections("bonds")) + nb2 = len(u.residues[i+1].get_connections("bonds")) + nb3 = len(u.residues[i:i+2].get_connections("bonds")) + if nb1 + nb2 == nb3 + 1: + return 1 + else: + return 0 + except Exception as e: + if 'not contain bonds information' in str(e): + return 0 + else: + raise e +def calc_dist(res1, res2): + #xx1 = res1.atoms.select_atoms('not name H*') + #xx2 = res2.atoms.select_atoms('not name H*') + #dist_array = distances.distance_array(xx1.positions,xx2.positions) + dist_array = distances.distance_array(res1.atoms.positions,res2.atoms.positions) + return dist_array + #return dist_array.max()*0.1, dist_array.min()*0.1 + + +def obtain_resname(res): + if res.resname[:2] == "CA": + resname = "CA" + elif res.resname[:2] == "FE": + resname = "FE" + elif res.resname[:2] == "CU": + resname = "CU" + else: + resname = res.resname.strip() + + if resname in METAL: + return "M" + else: + return resname +biopython_parser = PDBParser() +periodic_table = GetPeriodicTable() +# CHI_SQUAREPLANAR +allowable_features = { + 'possible_atomic_num_list': list(range(1, 119)) + ['misc'], + 'possible_chirality_list': [ + 'CHI_UNSPECIFIED', + 'CHI_TETRAHEDRAL_CW', + 'CHI_TETRAHEDRAL_CCW', + 'CHI_OTHER', + 'CHI_TETRAHEDRAL', + 'CHI_ALLENE', + 'CHI_SQUAREPLANAR', + 'CHI_TRIGONALBIPYRAMIDAL', + 'CHI_OCTAHEDRAL' + ], + 'possible_degree_list': [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 'misc'], + 'possible_numring_list': [0, 1, 2, 3, 4, 5, 6, 'misc'], + 'possible_implicit_valence_list': [0, 1, 2, 3, 4, 5, 6, 'misc'], + 'possible_formal_charge_list': [-5, -4, -3, -2, -1, 0, 1, 2, 3, 4, 5, 'misc'], + 'possible_numH_list': [0, 1, 2, 3, 4, 5, 6, 7, 8, 'misc'], + 'possible_number_radical_e_list': [0, 1, 2, 3, 4, 'misc'], + 'possible_hybridization_list': [ + 'SP', 'SP2', 'SP3', 'SP3D', 'SP3D2', 'misc' + ], + 'possible_is_aromatic_list': [False, True], + 'possible_is_in_ring3_list': [False, True], + 'possible_is_in_ring4_list': [False, True], + 'possible_is_in_ring5_list': [False, True], + 'possible_is_in_ring6_list': [False, True], + 'possible_is_in_ring7_list': [False, True], + 'possible_is_in_ring8_list': [False, True], + 'possible_amino_acids': ['ALA', 'ARG', 'ASN', 'ASP', 'CYS', 'GLN', 'GLU', 'GLY', 'HIS', 'ILE', 'LEU', 'LYS', 'MET', + 'PHE', 'PRO', 'SER', 'THR', 'TRP', 'TYR', 'VAL', 'HIP', 'HIE', 'TPO', 'HID', 'LEV', 'MEU', + 'PTR', 'GLV', 'CYT', 'SEP', 'HIZ', 'CYM', 'GLM', 'ASQ', 'TYS', 'CYX', 'GLZ','M', 'misc'], + 'possible_atom_type_2': ['C*', 'CA', 'CB', 'CD', 'CE', 'CG', 'CH', 'CZ', 'N*', 'ND', 'NE', 'NH', 'NZ', 'O*', 'OD', + 'OE', 'OG', 'OH', 'OX', 'S*', 'SD', 'SG', 'misc'], + 'possible_atom_type_3': ['C', 'CA', 'CB', 'CD', 'CD1', 'CD2', 'CE', 'CE1', 'CE2', 'CE3', 'CG', 'CG1', 'CG2', 'CH2', + 'CZ', 'CZ2', 'CZ3', 'N', 'ND1', 'ND2', 'NE', 'NE1', 'NE2', 'NH1', 'NH2', 'NZ', 'O', 'OD1', + 'OD2', 'OE1', 'OE2', 'OG', 'OG1', 'OH', 'OXT', 'SD', 'SG', 'misc'], +} +bonds = {BT.SINGLE: 0, BT.DOUBLE: 1, BT.TRIPLE: 2, BT.AROMATIC: 3} + +lig_feature_dims = (list(map(len, [ + allowable_features['possible_atomic_num_list'], + allowable_features['possible_chirality_list'], + allowable_features['possible_degree_list'], + allowable_features['possible_formal_charge_list'], + allowable_features['possible_implicit_valence_list'], + allowable_features['possible_numH_list'], + allowable_features['possible_number_radical_e_list'], + allowable_features['possible_hybridization_list'], + allowable_features['possible_is_aromatic_list'], + allowable_features['possible_numring_list'], + allowable_features['possible_is_in_ring3_list'], + allowable_features['possible_is_in_ring4_list'], + allowable_features['possible_is_in_ring5_list'], + allowable_features['possible_is_in_ring6_list'], + allowable_features['possible_is_in_ring7_list'], + allowable_features['possible_is_in_ring8_list'], +])), 0) # number of scalar features + +rec_atom_feature_dims = (list(map(len, [ + allowable_features['possible_amino_acids'], + allowable_features['possible_atomic_num_list'], + allowable_features['possible_atom_type_2'], + allowable_features['possible_atom_type_3'], +])), 0) + +rec_residue_feature_dims = (list(map(len, [ + allowable_features['possible_amino_acids'] +])), 5+4) + +def lig_atom_featurizer(mol): + ringinfo = mol.GetRingInfo() + atom_features_list = [] + for idx, atom in enumerate(mol.GetAtoms()): + atom_features_list.append([ + safe_index(allowable_features['possible_atomic_num_list'], atom.GetAtomicNum()), + allowable_features['possible_chirality_list'].index(str(atom.GetChiralTag())) if str(atom.GetChiralTag()) in allowable_features['possible_chirality_list'] else 0, + safe_index(allowable_features['possible_degree_list'], atom.GetTotalDegree()), + safe_index(allowable_features['possible_formal_charge_list'], atom.GetFormalCharge()), + safe_index(allowable_features['possible_implicit_valence_list'], atom.GetImplicitValence()), + safe_index(allowable_features['possible_numH_list'], atom.GetTotalNumHs()), + safe_index(allowable_features['possible_number_radical_e_list'], atom.GetNumRadicalElectrons()), + safe_index(allowable_features['possible_hybridization_list'], str(atom.GetHybridization())), + allowable_features['possible_is_aromatic_list'].index(atom.GetIsAromatic()), + safe_index(allowable_features['possible_numring_list'], ringinfo.NumAtomRings(idx)), + allowable_features['possible_is_in_ring3_list'].index(ringinfo.IsAtomInRingOfSize(idx, 3)), + allowable_features['possible_is_in_ring4_list'].index(ringinfo.IsAtomInRingOfSize(idx, 4)), + allowable_features['possible_is_in_ring5_list'].index(ringinfo.IsAtomInRingOfSize(idx, 5)), + allowable_features['possible_is_in_ring6_list'].index(ringinfo.IsAtomInRingOfSize(idx, 6)), + allowable_features['possible_is_in_ring7_list'].index(ringinfo.IsAtomInRingOfSize(idx, 7)), + allowable_features['possible_is_in_ring8_list'].index(ringinfo.IsAtomInRingOfSize(idx, 8)), + ]) + + return torch.tensor(atom_features_list) + + +def rec_residue_featurizer(mdn_rec): + feature_list = [] + # self_dist_dihediral_angles=[] + for residue_mdn in mdn_rec.residues: + feature_list.append([safe_index(allowable_features['possible_amino_acids'], obtain_resname(residue_mdn))] + \ + obtain_self_dist(residue_mdn) + obtain_dihediral_angles(residue_mdn)) + # obtain_self_dist(residue_mdn) + obtain_dihediral_angles(residue_mdn) + return torch.tensor(feature_list, dtype=torch.float32) # (N_res, 1 + 5 + 4) +# add rtmscore feature to res feature + +def safe_index(l, e): + """ Return index of element e in list l. If e is not present, return the last index """ + try: + return l.index(e) + except: + return len(l) - 1 + +def parse_receptor(pdbid, pdbbind_dir): + rec = parsePDB(pdbid, pdbbind_dir) + return rec + + +def parsePDB(pdbid, pdbbind_dir): + rec_path = os.path.join(pdbbind_dir, pdbid, f'{pdbid}_pocket.pdb') + return parse_pdb_from_path(rec_path) + +def parse_pdb_from_path(path): + with warnings.catch_warnings(): + warnings.filterwarnings("ignore", category=PDBConstructionWarning) + structure = biopython_parser.get_structure('random_id', path) + rec = structure[0] + return rec + +from Bio.PDB import PDBIO +def extract_receptor_structure(rec, lig, save_file,lm_embedding_chains=None): + if os.path.exists(save_file): + return None, None, None, None, None, lm_embedding_chains + conf = lig.GetConformer() + lig_coords = conf.GetPositions() + min_distances = [] + coords = [] + c_alpha_coords = [] + n_coords = [] + c_coords = [] + valid_chain_ids = [] + lengths = [] + for i, chain in enumerate(rec): + chain_coords = [] # num_residues, num_atoms, 3 + chain_c_alpha_coords = [] + chain_n_coords = [] + chain_c_coords = [] + count = 0 + invalid_res_ids = [] + for res_idx, residue in enumerate(chain): + if residue.get_resname() == 'HOH': + invalid_res_ids.append(residue.get_id()) + continue + residue_coords = [] + c_alpha, n, c = None, None, None + for atom in residue: + if atom.name == 'CA': + c_alpha = list(atom.get_vector()) + if atom.name == 'N': + n = list(atom.get_vector()) + if atom.name == 'C': + c = list(atom.get_vector()) + residue_coords.append(list(atom.get_vector())) + + if c_alpha != None and n != None and c != None: + # only append residue if it is an amino acid and not some weird molecule that is part of the complex + chain_c_alpha_coords.append(c_alpha) + chain_n_coords.append(n) + chain_c_coords.append(c) + chain_coords.append(np.array(residue_coords)) + count += 1 + else: + invalid_res_ids.append(residue.get_id()) + for res_id in invalid_res_ids: + chain.detach_child(res_id) + if len(chain_coords) > 0: + all_chain_coords = np.concatenate(chain_coords, axis=0) + distances = spatial.distance.cdist(lig_coords, all_chain_coords) + min_distance = distances.min() + else: + min_distance = np.inf + + min_distances.append(min_distance) + lengths.append(count) + coords.append(chain_coords) + c_alpha_coords.append(np.array(chain_c_alpha_coords)) + n_coords.append(np.array(chain_n_coords)) + c_coords.append(np.array(chain_c_coords)) + if not count == 0: valid_chain_ids.append(chain.get_id()) + + min_distances = np.array(min_distances) + if len(valid_chain_ids) == 0: + valid_chain_ids.append(np.argmin(min_distances)) + valid_coords = [] + valid_c_alpha_coords = [] + valid_n_coords = [] + valid_c_coords = [] + valid_lengths = [] + invalid_chain_ids = [] + # valid_lm_embeddings = [] + for i, chain in enumerate(rec): + if chain.get_id() in valid_chain_ids: + valid_coords.append(coords[i]) + valid_c_alpha_coords.append(c_alpha_coords[i]) + valid_n_coords.append(n_coords[i]) + valid_c_coords.append(c_coords[i]) + valid_lengths.append(lengths[i]) + else: + invalid_chain_ids.append(chain.get_id()) + coords = [item for sublist in valid_coords for item in sublist] # list with n_residues arrays: [n_atoms, 3] + + c_alpha_coords = np.concatenate(valid_c_alpha_coords, axis=0) # [n_residues, 3] + n_coords = np.concatenate(valid_n_coords, axis=0) # [n_residues, 3] + c_coords = np.concatenate(valid_c_coords, axis=0) # [n_residues, 3] + # if lm_embedding_chains is not None: + # lm_embeddings = lm_embedding_chains if lm_embedding_chains is not None else None + for invalid_id in invalid_chain_ids: + rec.detach_child(invalid_id) + + assert len(c_alpha_coords) == len(n_coords) + assert len(c_alpha_coords) == len(c_coords) + assert sum(valid_lengths) == len(c_alpha_coords) + if lm_embedding_chains is not None: + logger.info(f'Found {len(lm_embedding_chains)} LM embeddings for {len(c_alpha_coords)} residues') + assert len(lm_embedding_chains) == len(n_coords) + io = PDBIO() + io.set_structure(rec) + io.save(save_file) + mol = Chem.MolFromPDBFile(save_file) + Chem.MolToPDBFile(mol, save_file) + return rec, coords, c_alpha_coords, n_coords, c_coords, lm_embedding_chains + +def one_of_k_encoding_unk(x, allowable_set): + """Maps inputs not in the allowable set to the last element.""" + if x not in allowable_set: + x = allowable_set[-1] + return [x == s for s in allowable_set] +def get_lig_graph(mol, complex_graph,use_chirality = True): + lig_coords = torch.from_numpy(mol.GetConformer().GetPositions()).float() + atom_feats = lig_atom_featurizer(mol) + + row, col, edge_type = [], [], [] + for bond in mol.GetBonds(): + start, end = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx() + row += [start, end] + col += [end, start] + bt = bond.GetBondType() + bond_feats = [ + bt == BT.SINGLE or bt == BT.UNSPECIFIED, bt ==BT.DOUBLE, + bt == BT.TRIPLE, bt == BT.AROMATIC, + bond.GetIsConjugated(), + bond.IsInRing() + ] + if use_chirality: + bond_feats = bond_feats + one_of_k_encoding_unk( + str(bond.GetStereo()), + ["STEREONONE", "STEREOANY", "STEREOZ", "STEREOE"]) + # return np.array(bond_feats).astype(int) + edge_type.append(bond_feats) + edge_type.append(bond_feats) + edge_index = torch.tensor([row, col], dtype=torch.long) + edge_type = torch.tensor(edge_type, dtype=torch.float) + + # edge_attr = F.one_hot(edge_type, num_classes=len(bonds)).to(torch.float) + complex_graph['ligand'].x = atom_feats + complex_graph['ligand'].pos = lig_coords + complex_graph['ligand', 'lig_bond', 'ligand'].edge_index = edge_index + complex_graph['ligand', 'lig_bond', 'ligand'].edge_attr = edge_type + return + +def generate_conformer(mol,useRandomCoords=True): + prop_dict = mol.GetPropsAsDict() + ps = AllChem.ETKDGv2() + failures, id = 0, -1 + while failures < 5 and id == -1: + # if failures > 0: + + id = AllChem.EmbedMolecule(mol, ps) + failures += 1 + # logger.info(f'rdkit coords could not be generated. tried repeats={failures}.') + if id == -1 and useRandomCoords: + logger.info('rdkit coords could not be generated without using random coords. using random coords now.') + ps.useRandomCoords = True + ps.maxAttempts=1000 + AllChem.EmbedMolecule(mol, ps) + AllChem.MMFFOptimizeMolecule(mol, confId=0) + for prop_name, prop_value in prop_dict.items(): + mol.SetProp(prop_name, str(prop_value)) + +def initConformer(lig_mol,inference_mode='Screen'): + # use the max frag to init conformer + frags = Chem.GetMolFrags(lig_mol, asMols=True) + lig_mol = max(frags, key=lambda x: x.GetNumAtoms()) + lig_mol.RemoveAllConformers() + lig_mol = Chem.AddHs(lig_mol) + generate_conformer(lig_mol,useRandomCoords=False if inference_mode == 'Screen' else True) + + lig_mol = remove_all_hs(lig_mol, sanitize=True) + return lig_mol +def get_lig_graph_with_matching(mol_, complex_graph, popsize, maxiter, matching, keep_original, num_conformers, remove_hs): + mol_maybe_noh = copy.deepcopy(mol_) + if remove_hs: + # try: + mol_maybe_noh = remove_all_hs(mol_maybe_noh, sanitize=True) + + if keep_original: + complex_graph['ligand'].orig_pos = mol_maybe_noh.GetConformer().GetPositions() + if matching: + rotable_bonds = get_torsion_angles(mol_maybe_noh) + if not rotable_bonds: logger.info("no_rotable_bonds but still using it") + + for i in range(num_conformers): + mol_rdkit = copy.deepcopy(mol_) + + mol_rdkit.RemoveAllConformers() + mol_rdkit = AllChem.AddHs(mol_rdkit) + generate_conformer(mol_rdkit) + if remove_hs: + mol_rdkit = remove_all_hs(mol_rdkit, sanitize=True) + + mol = copy.deepcopy(mol_maybe_noh) + if rotable_bonds: + optimize_rotatable_bonds(mol_rdkit, mol, rotable_bonds, popsize=popsize, maxiter=maxiter) + mol.AddConformer(mol_rdkit.GetConformer()) + rms_list = [] + AllChem.AlignMolConformers(mol, RMSlist=rms_list) + mol_rdkit.RemoveAllConformers() + mol_rdkit.AddConformer(mol.GetConformers()[1]) + + if i == 0: + complex_graph.rmsd_matching = rms_list[0] + get_lig_graph(mol_rdkit, complex_graph) + else: + if torch.is_tensor(complex_graph['ligand'].pos): + complex_graph['ligand'].pos = [complex_graph['ligand'].pos] + complex_graph['ligand'].pos.append(torch.from_numpy(mol_rdkit.GetConformer().GetPositions()).float()) + + else: # no matching + complex_graph.rmsd_matching = 0 + if remove_hs: mol_ = remove_all_hs(mol_) + get_lig_graph(mol_, complex_graph) + + edge_mask, mask_rotate = get_transformation_mask(complex_graph) + complex_graph['ligand'].edge_mask = torch.tensor(edge_mask) + complex_graph['ligand'].mask_rotate = mask_rotate + + return +def obtain_ca_pos(res): + if obtain_resname(res) == "M": + return res.atoms.positions[0] + else: + try: + pos = res.atoms.select_atoms("name CA").positions[0] + return pos + except: ##some residues loss the CA atoms + return res.atoms.positions.mean(axis=0) +def get_calpha_graph(mdn_rec,c_alpha_coords, n_coords, c_coords, complex_graph, cutoff=20, max_neighbor=None, lm_embeddings=None): + # n_rel_pos = n_coords - c_alpha_coords + # c_rel_pos = c_coords - c_alpha_coords + # num_residues = len(c_alpha_coords) + # if num_residues <= 1: + # raise ValueError(f"rec contains only 1 residue!") + edgeids, distm = obatin_edge(mdn_rec, cutoff) + src_list, dst_list = zip(*edgeids) + complex_graph['receptor', 'rec_contact', 'receptor'].edge_index = torch.from_numpy(np.asarray([src_list, dst_list])) + ca_pos = torch.tensor(np.array([obtain_ca_pos(res) for res in mdn_rec.residues])) + # ca_pos = torch.tensor(c_alpha_coords) + center_pos = torch.tensor(mdn_rec.atoms.center_of_mass(compound='residues')) + dis_matx_ca = distance_matrix(ca_pos, center_pos) + cadist = torch.tensor([dis_matx_ca[i,j] for i,j in edgeids]) * 0.1 + dis_matx_center = distance_matrix(center_pos, center_pos) + cedist = torch.tensor([dis_matx_center[i,j] for i,j in edgeids]) * 0.1 + edge_connect = torch.tensor(np.array([check_connect(mdn_rec, x, y) for x,y in zip(src_list, dst_list)])) + complex_graph['receptor', 'rec_contact', 'receptor'].edge_attr = torch.cat([edge_connect.view(-1,1), cadist.view(-1,1), cedist.view(-1,1), torch.tensor(distm)], dim=1) + RES_MAX_NATOMS=24 + complex_graph['receptor'].pos = ca_pos + complex_graph['receptor'].center_pos = center_pos + complex_graph['receptor'].atoms_pos = torch.tensor(np.array([np.concatenate([res.atoms.positions, np.full((np.max([RES_MAX_NATOMS-len(res.atoms),0]), 3), np.nan)],axis=0)[:RES_MAX_NATOMS] for res in mdn_rec.residues])) + node_feat = rec_residue_featurizer(mdn_rec) + complex_graph['receptor'].x = torch.cat([node_feat, lm_embeddings], axis=1) if lm_embeddings is not None else node_feat + return +def rec_atom_featurizer(rec): + atom_feats = [] + for i, atom in enumerate(rec.get_atoms()): + atom_name, element = atom.name, atom.element + if element == 'CD': + element = 'C' + assert not element == '' + try: + atomic_num = periodic_table.GetAtomicNumber(element) + except: + atomic_num = -1 + atom_feat = [safe_index(allowable_features['possible_amino_acids'], atom.get_parent().get_resname()), + safe_index(allowable_features['possible_atomic_num_list'], atomic_num), + safe_index(allowable_features['possible_atom_type_2'], (atom_name + '*')[:2]), + safe_index(allowable_features['possible_atom_type_3'], atom_name)] + atom_feats.append(atom_feat) + + return atom_feats + + +def get_rec_graph(mda_rec_model, rec_coords, c_alpha_coords, n_coords, c_coords, complex_graph, rec_radius, c_alpha_max_neighbors=None, all_atoms=False, + atom_radius=5, atom_max_neighbors=None, remove_hs=False, lm_embeddings=None): + if all_atoms: + return get_fullrec_graph(mda_rec_model, rec_coords, c_alpha_coords, n_coords, c_coords, complex_graph, + c_alpha_cutoff=rec_radius, c_alpha_max_neighbors=c_alpha_max_neighbors, + atom_cutoff=atom_radius, atom_max_neighbors=atom_max_neighbors, remove_hs=remove_hs,lm_embeddings=lm_embeddings) + else: + return get_calpha_graph(mda_rec_model, c_alpha_coords, n_coords, c_coords, complex_graph, rec_radius, c_alpha_max_neighbors,lm_embeddings=lm_embeddings) + + +def get_fullrec_graph(rec, rec_coords, c_alpha_coords, n_coords, c_coords, complex_graph, c_alpha_cutoff=20, + c_alpha_max_neighbors=None, atom_cutoff=5, atom_max_neighbors=None, remove_hs=False, lm_embeddings=None): + # builds the receptor graph with both residues and atoms + + n_rel_pos = n_coords - c_alpha_coords + c_rel_pos = c_coords - c_alpha_coords + num_residues = len(c_alpha_coords) + if num_residues <= 1: + raise ValueError(f"rec contains only 1 residue!") + + # Build the k-NN graph of residues + distances = spa.distance.cdist(c_alpha_coords, c_alpha_coords) + src_list = [] + dst_list = [] + mean_norm_list = [] + for i in range(num_residues): + dst = list(np.where(distances[i, :] < c_alpha_cutoff)[0]) + dst.remove(i) + if c_alpha_max_neighbors != None and len(dst) > c_alpha_max_neighbors: + dst = list(np.argsort(distances[i, :]))[1: c_alpha_max_neighbors + 1] + if len(dst) == 0: + dst = list(np.argsort(distances[i, :]))[1:2] # choose second because first is i itself + logger.info(f'The c_alpha_cutoff {c_alpha_cutoff} was too small for one c_alpha such that it had no neighbors. ' + f'So we connected it to the closest other c_alpha') + assert i not in dst + src = [i] * len(dst) + src_list.extend(src) + dst_list.extend(dst) + valid_dist = list(distances[i, dst]) + valid_dist_np = distances[i, dst] + sigma = np.array([1., 2., 5., 10., 30.]).reshape((-1, 1)) + weights = softmax(- valid_dist_np.reshape((1, -1)) ** 2 / sigma, axis=1) # (sigma_num, neigh_num) + assert 1 - 1e-2 < weights[0].sum() < 1.01 + diff_vecs = c_alpha_coords[src, :] - c_alpha_coords[dst, :] # (neigh_num, 3) + mean_vec = weights.dot(diff_vecs) # (sigma_num, 3) + denominator = weights.dot(np.linalg.norm(diff_vecs, axis=1)) # (sigma_num,) + mean_vec_ratio_norm = np.linalg.norm(mean_vec, axis=1) / denominator # (sigma_num,) + mean_norm_list.append(mean_vec_ratio_norm) + assert len(src_list) == len(dst_list) + + node_feat = rec_residue_featurizer(rec) + mu_r_norm = torch.from_numpy(np.array(mean_norm_list).astype(np.float32)) + side_chain_vecs = torch.from_numpy( + np.concatenate([np.expand_dims(n_rel_pos, axis=1), np.expand_dims(c_rel_pos, axis=1)], axis=1)) + + complex_graph['receptor'].x = torch.cat([node_feat, torch.tensor(lm_embeddings)], axis=1) if lm_embeddings is not None else node_feat + complex_graph['receptor'].pos = torch.from_numpy(c_alpha_coords).float() + complex_graph['receptor'].mu_r_norm = mu_r_norm + complex_graph['receptor'].side_chain_vecs = side_chain_vecs.float() + complex_graph['receptor', 'rec_contact', 'receptor'].edge_index = torch.from_numpy(np.asarray([src_list, dst_list])) + + src_c_alpha_idx = np.concatenate([np.asarray([i]*len(l)) for i, l in enumerate(rec_coords)]) + atom_feat = torch.from_numpy(np.asarray(rec_atom_featurizer(rec))) + atom_coords = torch.from_numpy(np.concatenate(rec_coords, axis=0)).float() + + if remove_hs: + not_hs = (atom_feat[:, 1] != 0) + src_c_alpha_idx = src_c_alpha_idx[not_hs] + atom_feat = atom_feat[not_hs] + atom_coords = atom_coords[not_hs] + + atoms_edge_index = radius_graph(atom_coords, atom_cutoff, max_num_neighbors=atom_max_neighbors if atom_max_neighbors else 1000) + atom_res_edge_index = torch.from_numpy(np.asarray([np.arange(len(atom_feat)), src_c_alpha_idx])).long() + + complex_graph['atom'].x = atom_feat + complex_graph['atom'].pos = atom_coords + complex_graph['atom', 'atom_contact', 'atom'].edge_index = atoms_edge_index + complex_graph['atom', 'atom_rec_contact', 'receptor'].edge_index = atom_res_edge_index + + return + +def write_mol_with_coords(mol, new_coords, path): + w = Chem.SDWriter(path) + conf = mol.GetConformer() + for i in range(mol.GetNumAtoms()): + x,y,z = new_coords.astype(np.double)[i] + conf.SetAtomPosition(i,Point3D(x,y,z)) + w.write(mol) + w.close() + +def read_molecule(molecule_file, sanitize=False, calc_charges=False, remove_hs=False): + if molecule_file.endswith('.mol2'): + mol = Chem.MolFromMol2File(molecule_file, sanitize=False, removeHs=False) + elif molecule_file.endswith('.sdf'): + supplier = Chem.SDMolSupplier(molecule_file, sanitize=False, removeHs=False) + mol = supplier[0] + elif molecule_file.endswith('.pdbqt'): + with open(molecule_file) as file: + pdbqt_data = file.readlines() + pdb_block = '' + for line in pdbqt_data: + pdb_block += '{}\n'.format(line[:66]) + mol = Chem.MolFromPDBBlock(pdb_block, sanitize=False, removeHs=False) + elif molecule_file.endswith('.pdb'): + mol = Chem.MolFromPDBFile(molecule_file, sanitize=False, removeHs=False) + else: + raise ValueError('Expect the format of the molecule_file to be ' + 'one of .mol2, .sdf, .pdbqt and .pdb, got {}'.format(molecule_file)) + + try: + if sanitize or calc_charges: + Chem.SanitizeMol(mol) + + if calc_charges: + # Compute Gasteiger charges on the molecule. + try: + AllChem.ComputeGasteigerCharges(mol) + except: + logger.warning('Unable to compute charges for the molecule.') + if remove_hs: + mol = remove_all_hs(mol, sanitize=sanitize) + except Exception as e: + logger.info(e) + logger.info("RDKit was unable to read the molecule.") + return None + + return mol + + +def read_sdf_or_mol2(sdf_fileName, mol2_fileName): + + mol = Chem.MolFromMolFile(sdf_fileName, sanitize=False) + problem = False + try: + Chem.SanitizeMol(mol) + mol = remove_all_hs(mol) + except Exception as e: + problem = True + if problem: + mol = Chem.MolFromMol2File(mol2_fileName, sanitize=False) + try: + Chem.SanitizeMol(mol) + mol = remove_all_hs(mol) + problem = False + except Exception as e: + problem = True + + return mol, problem diff --git a/model/figs/docking.gif b/model/figs/docking.gif new file mode 100644 index 0000000000000000000000000000000000000000..50c46a85fcddf907ea6b6e7012408aaf3a5a876b --- /dev/null +++ b/model/figs/docking.gif @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:70776b9ec1481c3eb192cabe5d8713b425acecd15001e947bd8954b21e3cf9c2 +size 8075067 diff --git a/model/force_optimize/cleaup.py b/model/force_optimize/cleaup.py new file mode 100644 index 0000000000000000000000000000000000000000..5c4986f307ddd9e624950a8d0d84224b0a058b19 --- /dev/null +++ b/model/force_optimize/cleaup.py @@ -0,0 +1,122 @@ +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Cleans up a PDB file using pdbfixer in preparation for OpenMM simulations. +fix_pdb uses a third-party tool. We also support fixing some additional edge +cases like removing chains of length one (see clean_structure). +""" +import io + +from pdbfixer import PDBFixer +from openmm import app +from openmm.app import element +from openmm.app.internal import pdbstructure + +def pdb_to_structure(pdb_str): + handle = io.StringIO(pdb_str) + return pdbstructure.PdbStructure(handle) + +def fix_pdb(pdbfile, alterations_info): + """Apply pdbfixer to the contents of a PDB file; return a PDB string result. + 1) Replaces nonstandard residues. + 2) Removes heterogens (non protein residues) including water. + 3) Adds missing residues and missing atoms within existing residues. + 4) Adds hydrogens assuming pH=7.0. + 5) KeepIds is currently true, so the fixer must keep the existing chain and + residue identifiers. This will fail for some files in wider PDB that have + invalid IDs. + Args: + pdbfile: Input PDB file handle. + alterations_info: A dict that will store details of changes made. + Returns: + A PDB string representing the fixed structure. + """ + fixer = PDBFixer(pdbfile) + fixer.findNonstandardResidues() + alterations_info['nonstandard_residues'] = fixer.nonstandardResidues + fixer.replaceNonstandardResidues() + _remove_heterogens(fixer, alterations_info, keep_water=False) + fixer.findMissingResidues() + alterations_info['missing_residues'] = fixer.missingResidues + fixer.findMissingAtoms() + alterations_info['missing_heavy_atoms'] = fixer.missingAtoms + alterations_info['missing_terminals'] = fixer.missingTerminals + fixer.addMissingAtoms(seed=0) + fixer.addMissingHydrogens() + out_handle = io.StringIO() + app.PDBFile.writeFile(fixer.topology, fixer.positions, out_handle, + keepIds=True) + return out_handle.getvalue() + +def clean_structure(pdb_structure, alterations_info): + """Applies additional fixes to an OpenMM structure, to handle edge cases. + Args: + pdb_structure: An OpenMM structure to modify and fix. + alterations_info: A dict that will store details of changes made. + """ + _replace_met_se(pdb_structure, alterations_info) + _remove_chains_of_length_one(pdb_structure, alterations_info) + + +def _remove_heterogens(fixer, alterations_info, keep_water): + """Removes the residues that Pdbfixer considers to be heterogens. + Args: + fixer: A Pdbfixer instance. + alterations_info: A dict that will store details of changes made. + keep_water: If True, water (HOH) is not considered to be a heterogen. + """ + initial_resnames = set() + for chain in fixer.topology.chains(): + for residue in chain.residues(): + initial_resnames.add(residue.name) + fixer.removeHeterogens(keepWater=keep_water) + final_resnames = set() + for chain in fixer.topology.chains(): + for residue in chain.residues(): + final_resnames.add(residue.name) + alterations_info['removed_heterogens'] = ( + initial_resnames.difference(final_resnames)) + + +def _replace_met_se(pdb_structure, alterations_info): + """Replace the Se in any MET residues that were not marked as modified.""" + modified_met_residues = [] + for res in pdb_structure.iter_residues(): + name = res.get_name_with_spaces().strip() + if name == 'MET': + s_atom = res.get_atom('SD') + if s_atom.element_symbol == 'Se': + s_atom.element_symbol = 'S' + s_atom.element = element.get_by_symbol('S') + modified_met_residues.append(s_atom.residue_number) + alterations_info['Se_in_MET'] = modified_met_residues + + +def _remove_chains_of_length_one(pdb_structure, alterations_info): + """Removes chains that correspond to a single amino acid. + A single amino acid in a chain is both N and C terminus. There is no force + template for this case. + Args: + pdb_structure: An OpenMM pdb_structure to modify and fix. + alterations_info: A dict that will store details of changes made. + """ + removed_chains = {} + for model in pdb_structure.iter_models(): + valid_chains = [c for c in model.iter_chains() if len(c) > 1] + invalid_chain_ids = [c.chain_id for c in model.iter_chains() if len(c) <= 1] + model.chains = valid_chains + for chain_id in invalid_chain_ids: + model.chains_by_id.pop(chain_id) + removed_chains[model.number] = invalid_chain_ids + alterations_info['removed_chains'] = removed_chains \ No newline at end of file diff --git a/model/force_optimize/force_optimize.sh b/model/force_optimize/force_optimize.sh new file mode 100644 index 0000000000000000000000000000000000000000..899d4e3264bcc89408d4095e76a934144d12dcfc --- /dev/null +++ b/model/force_optimize/force_optimize.sh @@ -0,0 +1,10 @@ +source ~/anaconda3/bin/activate SurfDock +conda_lib=~/anaconda3/envs/SurfDock/lib +cd ~/SurfDock/force_optimize +export LD_LIBRARY_PATH=$conda_lib:$LD_LIBRARY_PATH +export CUDA_VISIBLE_DEVICES="6" +command=`python ./post_energy_minimize.py \ +--path_csv csv_path \ +--num_process 10 \ +` +state=$command \ No newline at end of file diff --git a/model/force_optimize/minimize_utils.py b/model/force_optimize/minimize_utils.py new file mode 100644 index 0000000000000000000000000000000000000000..261fc5ce780ffcbb8b6ed1e35cfa6e3d8039878a --- /dev/null +++ b/model/force_optimize/minimize_utils.py @@ -0,0 +1,343 @@ +import os +from openff.toolkit import Molecule +from openmmforcefields.generators import SystemGenerator +from openmm import unit, LangevinIntegrator +from openmm.app import PDBFile, Simulation +from pdbfixer import PDBFixer +import traceback +from rdkit import Chem +from rdkit.Chem import AllChem +import torch +import numpy as np +from rdkit import Chem +import warnings +from openmm import unit, Platform, State +from joblib import wrap_non_picklable_objects +from joblib import delayed +import re +from openmm.app import Modeller +import sys +import loguru +sys.path.append(os.path.dirname(os.path.abspath(__file__))) +from cleaup import clean_structure,fix_pdb +from openmm.app.internal.pdbstructure import PdbStructure +import io +import subprocess +from loguru import logger +def run_command(command: str, cwd_path: str) -> None: + r""" + Create a child process and run the command in the cwd_path. + It is more safe than os.system. + """ + proc = subprocess.Popen( + command, + shell=True, + cwd=cwd_path, + executable="/bin/bash", + stdout=subprocess.PIPE, + stderr=subprocess.PIPE, + ) + errorcode = proc.wait() + if errorcode: + path = cwd_path + msg = ( + 'Failed with command "{}" failed in ' + "" + "{} with error code {}" + "stdout: {}" + "stderr: {}".format(command, path, errorcode, proc.stdout.read().decode(), proc.stderr.read().decode()) + ) + raise ValueError(msg) + +def read_molecule(molecule_file, sanitize=False, calc_charges=False, remove_hs=False): + if molecule_file.endswith('.mol2'): + mol = Chem.MolFromMol2File(molecule_file, sanitize=False, removeHs=False) + elif molecule_file.endswith('.sdf'): + supplier = Chem.SDMolSupplier(molecule_file, sanitize=False, removeHs=False) + mol = supplier[0] + elif molecule_file.endswith('.pdbqt'): + with open(molecule_file) as file: + pdbqt_data = file.readlines() + pdb_block = '' + for line in pdbqt_data: + pdb_block += '{}\n'.format(line[:66]) + mol = Chem.MolFromPDBBlock(pdb_block, sanitize=False, removeHs=False) + elif molecule_file.endswith('.pdb'): + mol = Chem.MolFromPDBFile(molecule_file, sanitize=False, removeHs=False) + else: + raise ValueError('Expect the format of the molecule_file to be ' + 'one of .mol2, .sdf, .pdbqt and .pdb, got {}'.format(molecule_file)) + + try: + if sanitize or calc_charges: + Chem.SanitizeMol(mol) + + if calc_charges: + # Compute Gasteiger charges on the molecule. + try: + AllChem.ComputeGasteigerCharges(mol) + except: + warnings.warn('Unable to compute charges for the molecule.') + if remove_hs: + mol = Chem.RemoveHs(mol, sanitize=sanitize) + except Exception as e: + logger.info(e) + logger.info("RDKit was unable to read the molecule.") + return None + + return mol +def read_abs_file_mol(file, remove_hs=False, sanitize=True): + mol = read_molecule(file, remove_hs=remove_hs, sanitize=True) + + if file.endswith(".sdf") and mol is None: + # mol = read_molecule(file, remove_hs=remove_hs, sanitize=True) + if os.path.exists(file[:-4] + ".mol2"): + logger.info('Using the .sdf file failed. We found a .mol2 file instead and are trying to use that.') + mol = read_molecule(file[:-4] + ".mol2", remove_hs=remove_hs, sanitize=True) + elif file.endswith(".mol2") and mol is None: + if os.path.exists(file[:-4] + ".sdf"): + logger.info('Using the .mol2 file failed. We found a .sdf file instead and are trying to use that.') + mol = read_molecule(file[:-4] + ".sdf", remove_hs=remove_hs, sanitize=True) + + return mol +# from joblib.externals.loky import set_loky_pickler +def trySystem(system_generator,modeller,ligand_mol,lig_path): + + max_attempts = 100 + attempts = 0 + success = False + while attempts < max_attempts and not success: + try: + system = system_generator.create_system(modeller.topology, molecules=ligand_mol) + success = True # Mark + except Exception as e: + # extract the error residue index from the error message + logger.info(f'Try DELETE THIS ERROE {str(e)}!') + match = re.search(r"residue (\d+)", str(e)) + if match: + extracted_index = int(match.group(1)) - 1 + # located and record the residue to delete + current_index = 0 + residue_to_delete = None + for residue in modeller.topology.residues(): + if current_index == extracted_index: + residue_to_delete = residue + break + current_index += 1 + + modeller.delete([residue_to_delete]) + finally: + attempts += 1 + if not success: + logger.info("Try maximum times but cannot create system") + return None + else: + logger.info(f"Try {attempts} times and system is created successfully") + with open(os.path.join('/home/house/caoduanhua_tmp/DeepLearningForDock/DiffDockForScreen/diffScreen/Screen_dataset/create_system_pdbs',os.path.basename(lig_path).split('_')[0]+'_create_system.pdb'), "w") as f: + PDBFile.writeFile(modeller.topology, modeller.positions, f) + + return modeller + +def UpdatePose(lig_path,system_generator,modeller,protein_atoms,out_dir,device_num=0): + try: + # init save path + out_base_dir = os.path.join(out_dir,lig_path.split('/')[-2]) + os.makedirs(out_base_dir,exist_ok=True) + out_file = os.path.join(out_base_dir,os.path.splitext(os.path.basename(lig_path))[0] + '_minimized.sdf') + if os.path.exists(out_file): + return 0 + dockingpose = read_molecule(lig_path, remove_hs=True, sanitize=True) + lig_mol = Molecule.from_rdkit(dockingpose,allow_undefined_stereo=True) + lig_mol.assign_partial_charges(partial_charge_method='gasteiger') + + lig_top = lig_mol.to_topology() + modeller.add(lig_top.to_openmm(), lig_top.get_positions().to_openmm()) + # create simulation system + system=system_generator.create_system(modeller.topology,molecules=lig_mol) + # keep protein atom static in smiulation + for atom in protein_atoms: + system.setParticleMass(atom.index, 0.000*unit.dalton) + # start simulation + platform = GetPlatform() + simulation = EnergyMinimized(modeller,system, platform,verbose=False,device_num=device_num) + # get energy minimized conformer and modify the graph['ligand'].pos to scoring + # use conformer mapping + ligand_atoms = list(filter(lambda atom: atom.residue.name == 'UNK',list(modeller.topology.atoms()))) + ligand_index = [atom.index for atom in ligand_atoms] + new_coords = simulation.context.getState(getPositions=True).getPositions(asNumpy=True).value_in_unit(unit.angstrom)[ligand_index] + lig_mol = lig_mol.to_rdkit() + conf = lig_mol.GetConformer() + for i in range(lig_mol.GetNumAtoms()): + x,y,z = new_coords.astype(np.double)[i] + conf.SetAtomPosition(i,Point3D(x,y,z)) + try: + writer = Chem.SDWriter(out_file) + writer.write(lig_mol) + writer.close() + except: + out_base_dir = os.path.join(out_dir,lig_path.split('/')[-2] + '_tmp') + os.makedirs(out_base_dir,exist_ok=True) + out_file = os.path.join(out_base_dir,os.path.splitext(os.path.basename(lig_path))[0] + '_minimized.sdf') + if os.path.exists(out_file): + return 0 + writer = Chem.SDWriter(out_file) + writer.write(lig_mol) + writer.close() + return 0 + # return lig_mol + except Exception as e: + error_info = traceback.format_exc() + logger.info(error_info) + logger.warning(f' : {e}') + with open('error_sdf.txt','a') as f: + f.write(lig_path +': error by :' + error_info + '\n') + return 1 + +def UpdateGrpah(graph,system_generator,modeller,protein_atoms,device_num=0): + try: + # raw_position = graph['ligand'].pos + dockingpose = GetDockingPose(graph) + lig_mol = Molecule.from_rdkit(dockingpose,allow_undefined_stereo=True) + lig_mol.assign_partial_charges(partial_charge_method='gasteiger') + # add ligand to modeller + lig_top = lig_mol.to_topology() + modeller.add(lig_top.to_openmm(), lig_top.get_positions().to_openmm()) + # create simulation system + platform = GetPlatform() + + system = system_generator.create_system(modeller.topology,molecules=lig_mol) + # keep protein atom static in smiulation + for atom in protein_atoms: + system.setParticleMass(atom.index, 0.000*unit.dalton) + # start simulation + simulation = EnergyMinimized(modeller,system, platform,verbose=False,device_num=device_num) + # get energy minimized conformer and modify the graph['ligand'].pos to scoring + # conformer mapping + ligand_atoms = list(filter(lambda atom: atom.residue.name == 'UNK',list(modeller.topology.atoms()))) + ligand_index = [atom.index for atom in ligand_atoms] + new_coords = simulation.context.getState(getPositions=True).getPositions(asNumpy=True).value_in_unit(unit.angstrom)[ligand_index] + + new_coords -= graph.original_center.detach().cpu().numpy() + lig_mol = lig_mol.to_rdkit() + conf = lig_mol.GetConformer() + for i in range(lig_mol.GetNumAtoms()): + x,y,z = new_coords.astype(np.double)[i] + conf.SetAtomPosition(i,Point3D(x,y,z)) + lig_mol = Chem.RemoveHs(lig_mol) + + graph['ligand'].pos = torch.from_numpy(lig_mol.GetConformer().GetPositions()).to(graph.original_center.device).float() + + return graph + except Exception as e: + error_info = traceback.format_exc() + logger.info(error_info) + warnings.warn(graph['name'][0]+f' : {e}') + return 1 + +def DescribeState(state: State, name: str): + """logger.info energy and force information about a simulation state.""" + max_force = max(np.linalg.norm([v.x, v.y, v.z]) for v in state.getForces()) + logger.info(f"{name} has energy {state.getPotentialEnergy().value_in_unit(unit.kilojoule_per_mole):.2f} kJ/mol " + f"with maximum force {max_force:.2f} kJ/(mol nm)") +def GetFFGenerator(protein_forcefield = 'amber/ff14SB.xml',water_forcefield = 'amber/tip3p_standard.xml',small_molecule_forcefield = 'openff-2.0.0',ignoreExternalBonds=False): + """ + Get forcefield generator by different forcefield files + """ + forcefield_kwargs = {'constraints': None, 'rigidWater': True, 'removeCMMotion': False, 'ignoreExternalBonds': ignoreExternalBonds, 'hydrogenMass': 4*unit.amu } + # forcefield_kwargs = {'constraints': None, 'rigidWater': True, 'removeCMMotion': False, 'hydrogenMass': 4*unit.amu } + system_generator = SystemGenerator( + forcefields=[protein_forcefield, water_forcefield ], + small_molecule_forcefield=small_molecule_forcefield, + forcefield_kwargs=forcefield_kwargs) + return system_generator +def GetfixedPDB(receptor_path): + + temp_fixd_pdbs = f'{os.path.dirname(os.path.dirname(os.path.abspath(__file__)))}/fixed_pdbs' + os.makedirs(temp_fixd_pdbs,exist_ok=True) + if not os.path.exists(os.path.join(temp_fixd_pdbs,os.path.basename(receptor_path).replace('.pdb','_fixer_processed_cleanup.pdb'))): + alterations_info = {} + fixed_pdb = fix_pdb(receptor_path, alterations_info) + fixed_pdb_file = io.StringIO(fixed_pdb) + pdb_structure = PdbStructure(fixed_pdb_file) + clean_structure(pdb_structure, alterations_info) + fixer = PDBFile(pdb_structure) + logger.info("Protein loaded with success!") + PDBFile.writeFile(fixer.topology, fixer.positions, open(os.path.join(temp_fixd_pdbs,os.path.basename(receptor_path).replace('.pdb','_fixer_processed_cleanup.pdb')), 'w')) + logger.info('Dont have processed by fixer try fix and save in disk') + else: + fixer = PDBFixer(os.path.join(temp_fixd_pdbs,os.path.basename(receptor_path).replace('.pdb','_fixer_processed_cleanup.pdb'))) + logger.info('There have a precessed pdb file use it!') + return fixer + +import copy +from rdkit.Geometry import Point3D +def GetDockingPose(graph): + mol = copy.deepcopy(graph.mol[0] if type(graph.mol) == list else graph.mol) + mol = Chem.RemoveHs(mol) + docking_position = graph['ligand'].pos.detach().cpu().numpy() # without Hs and dont match with raw pocket + docking_position = docking_position + graph.original_center.detach().cpu().numpy() + conf = mol.GetConformer() + for i in range(mol.GetNumAtoms()): + x,y,z = docking_position.astype(np.double)[i] + conf.SetAtomPosition(i,Point3D(x,y,z)) + return mol + +@delayed +@wrap_non_picklable_objects +def GetPlatformPara(): + """Determine the best simulation platform available.""" + platform_name = os.getenv('PLATFORM') + # properties = {'CudaDeviceIndex': '0'} + if platform_name: + platform = Platform.getPlatformByName(platform_name) + else: + platform = max((Platform.getPlatform(i) for i in range(Platform.getNumPlatforms())), key=lambda x: x.getSpeed()) + logger.info(f'Using platform {platform.getName()}') + if platform.getName() in ['CUDA', 'OpenCL']: + platform.setPropertyDefaultValue('Precision', 'mixed') + logger.info(f'Set precision for platform {platform.getName()} to mixed') + return platform +# @delayed +# @wrap_non_picklable_objects +def GetPlatform(): + """Determine the best simulation platform available.""" + platform_name = os.getenv('PLATFORM') + # properties = {'CudaDeviceIndex': '0'} + if platform_name: + platform = Platform.getPlatformByName(platform_name) + else: + platform = max((Platform.getPlatform(i) for i in range(Platform.getNumPlatforms())), key=lambda x: x.getSpeed()) + logger.info(f'Using platform {platform.getName()}') + if platform.getName() in ['CUDA', 'OpenCL']: + platform.setPropertyDefaultValue('Precision', 'mixed') + logger.info(f'Set precision for platform {platform.getName()} to mixed') + return platform + +def EnergyMinimized(modeller,system, platform,verbose=False,device_num = 0): + integrator = LangevinIntegrator( + 300 * unit.kelvin, + 1 / unit.picosecond, + 0.002 * unit.picoseconds, + ) + properties = {'CudaDeviceIndex': f'{device_num}'} + simulation = Simulation(modeller.topology, system = system, integrator = integrator, platform=platform,platformProperties=properties) + simulation.context.setPositions(modeller.positions) + if verbose: + DescribeState( + simulation.context.getState( + getEnergy=True, + getForces=True, + ), + "Original state", + ) + + + simulation.minimizeEnergy() + if verbose: + DescribeState( + simulation.context.getState( + getEnergy=True, + getForces=True), + "Minimized state", + ) + return simulation diff --git a/model/force_optimize/post_energy_minimize.py b/model/force_optimize/post_energy_minimize.py new file mode 100644 index 0000000000000000000000000000000000000000..18fc61ff2448eac90cd5a225ed0b28262f6dd025 --- /dev/null +++ b/model/force_optimize/post_energy_minimize.py @@ -0,0 +1,163 @@ +import os +from minimize_utils import GetfixedPDB,GetFFGenerator,UpdatePose,GetPlatformPara,GetPlatform,Molecule,trySystem,read_molecule,run_command,read_abs_file_mol +import sys +from openmm.app import Modeller +from joblib import Parallel,delayed +import argparse +from tqdm import tqdm +from glob import glob +import warnings +import traceback +import time +import pandas as pd +import numpy as np +import logging + + +"""" +This Script will help user to do energy minimized for protein-ligand complex by openmm +Of course , you can use force_optimize args in docking step if you want to minimized all docking pose!,but may be it will be slowly +So , I think you can use this script to do energy minimized for protein-ligand complex that ranking topN in docking step,this will save more time,without performance loss +Enjoy it! + +""" +if __name__ == '__main__': + logging.basicConfig(level=logging.INFO) + logger = logging.getLogger(__name__) + parser = argparse.ArgumentParser(description='Process protein-ligand files.') + parser.add_argument('--head_num', type=int, default=20, help='Number of top pose to be minimized.') + parser.add_argument('--num_process', type=int, default=20, help='Number of parallel workers.') + parser.add_argument('--cuda', type=int, default=0, help='Number of parallel workers.') + parser.add_argument('--path_csv', type=str, default='~/Screen_dataset/dataset/DEKOIS2_SurfDock_pose.csv', help='path csv file') + parser.add_argument('--out_dir', type=str, default='~/Screen_dataset/SurfDock_multi_pose_minimized', help='save_dir') + parser.add_argument('--head_index', type=int, default=0, help='the head index to start minimized,this optinal to minimized use multi-GPU every GPU minimized a part of sdfs') + parser.add_argument('--tail_index', type=int, default=-1, help='the tail index to start minimized,this optinal to minimized use multi-GPU every GPU minimized a part of sdfs') + args = parser.parse_args() + os.environ['OMP_NUM_THREADS'] = '1' + """Init force field""" + start_time = time.time() + platform = GetPlatformPara() + system_generator = GetFFGenerator(ignoreExternalBonds=True) + system_generator_gaff = GetFFGenerator(small_molecule_forcefield = 'gaff-2.11',ignoreExternalBonds=True) + paths = pd.read_csv(args.path_csv) + for protein_path,sdf_dir in zip(paths['protein_path'],paths['ligand_path']): + pdbid = os.path.basename(protein_path).split('_')[0] + try: + logger.info(f'minimized for target {pdbid}.......') + logger.info('Use default forcefield') + receptor_path = protein_path + fixer = GetfixedPDB(receptor_path) + modeller = Modeller(fixer.topology, fixer.positions) + if os.path.isdir(sdf_dir): + logger.info(f" {sdf_dir} is a Dir path,if you want to minimized just a file like relax for esmfold-ligand complex,please check the ligand_path !") + # pass + sdf_paths = glob(os.path.join(sdf_dir, '*.sdf')) + # this code use to energy minimized the top N pose for every molecule + # select confidence topN pose to minimized + sdf_pd = pd.DataFrame({'pred_sdf_name':sdf_paths}) + sdf_pd['molecule_name'] = sdf_pd['pred_sdf_name'].apply(lambda x: os.path.basename(x).split('_sample_idx_')[0]) + sdf_pd['confidence'] = sdf_pd['pred_sdf_name'].apply(lambda x: float(os.path.basename(x).split('_confidence_')[-1].split('.sdf')[0])) + # selected the topN confidence pose + result = sdf_pd.sort_values('confidence',ascending=False) + result_group = result.groupby('molecule_name') + result = result_group.head(args.head_num) + top1_sdfs = result['pred_sdf_name'].tolist()[args.head_index:args.tail_index] + else: + logger.info(f"Only minimized file {sdf_dir},if you want to minimized docking result from a Dir ,please check the ligand_path !") + logger.info(f"Only minimized file {sdf_dir},head_num,head_index, tail_index, out_dir params will unable!") + args.out_dir = os.path.dirname(os.path.dirname(sdf_dir)) + top1_sdfs = [sdf_dir] + + + logger.info(f"ALL About {len(top1_sdfs)} sdfs to minimize , try to skip files have done!") + if os.path.isdir(sdf_dir): + # check out_dir done have optimized file and filter optimized files + if os.path.exists(os.path.join(args.out_dir ,os.path.basename(sdf_dir))): + finished_files=os.listdir(os.path.join(args.out_dir ,os.path.basename(sdf_dir))) + else: + finished_files = [] + if os.path.exists(os.path.join(args.out_dir ,os.path.basename(sdf_dir) + '_tmp')): + finished_files.extend(os.listdir(os.path.join(args.out_dir ,os.path.basename(sdf_dir) + '_tmp'))) + + top1_sdfs = list(filter(lambda x:os.path.splitext(os.path.basename(x))[0]+ '_minimized.sdf' not in finished_files and \ + os.path.splitext(os.path.basename(x))[0]+ '_unminimized.sdf' not in finished_files + ,top1_sdfs)) + else: + + if os.path.exists(os.path.splitext(os.path.basename(top1_sdfs[0]))[0] + '_minimized.sdf') or os.path.exists(os.path.splitext(os.path.basename(top1_sdfs[0]))[0] + '_unminimized.sdf') : + logger.info(f"{os.path.splitext(os.path.basename(top1_sdfs[0]))[0]} have been minimized,skip it!") + # finished_files = [] + continue + else: + finished_files = [] + + + + logger.info(f"Minimizeing...... {len(finished_files)} sdfs have Minimized || left {len(top1_sdfs)} sdfs to Minimizing......") + + logger.info(f"Trying...... create system for protein!") + failed_create_system = False + + for test_idx in range(len(top1_sdfs)): + try: + dockingpose = read_abs_file_mol(top1_sdfs[test_idx], remove_hs=True, sanitize=True) + lig_mol = Molecule.from_rdkit(dockingpose,allow_undefined_stereo=True) + # set formal_charge use gasteiger + lig_mol.assign_partial_charges(partial_charge_method='gasteiger') + modeller = trySystem(system_generator_gaff,modeller,lig_mol,top1_sdfs[test_idx]) + failed_create_system = False + break + except: + logger.info(f"ERROR in create system step! try anather molecule ing....., or you can check the protein please!") + failed_create_system = True + continue + + if failed_create_system: + logger.info(f"ERROR For create system for protein!,check in error_for_create_system.txt") + with open('error_for_create_system.txt','a') as f: + f.write(receptor_path +': Create system error! by :' + '\n') + continue + + + if modeller is None: + print('Create system error!') + with open('error_for_create_system.txt','a') as f: + f.write(receptor_path +': Create system error! by :' + '\n') + logger.info(f"ERROR For create system for protein!,check in error_for_create_system.txt") + continue + logger.info(f"Done For create system for protein!,Start to Minimize sdf file") + + protein_atoms = list(modeller.topology.atoms()) + + with Parallel(n_jobs=args.num_process,) as parallel: + new_data_list = parallel(delayed(UpdatePose)(lig_path,system_generator,modeller,protein_atoms,args.out_dir) for lig_path in top1_sdfs) + # selected the failed samples and try to use gaff-2.11 forcefield + if sum(new_data_list) != 0: + result = np.array(new_data_list) + indices = np.where(result == 1) + failed_sdfs = [top1_sdfs[i] for i in indices[0]] + logger.info(f'Minimized not Completed:{pdbid}, {len(failed_sdfs)} sdf not be minimized by default forcefield , try use gaff-2.11 forcefield!') + with Parallel(n_jobs=args.num_process) as parallel: + new_data_list = parallel(delayed(UpdatePose)(lig_path,system_generator_gaff,modeller,protein_atoms,args.out_dir) for lig_path in failed_sdfs) + + if sum(new_data_list) != 0: + + logger.info(f'Minimized not Completed:{pdbid}, {sum(new_data_list)} sdf not be minimized,use unminimized conformers for later stage') + # save unminimized conformers + result = np.array(new_data_list) + indices = np.where(result == 1) + failed_sdfs = [top1_sdfs[i] for i in indices[0]] + out_base_dir = os.path.join(args.out_dir,failed_sdfs[0].split('/')[-2]) + cwd_path = os.path.dirname(os.path.abspath(__file__)) + os.makedirs(out_base_dir,exist_ok=True) + for lig_path in failed_sdfs: + out_file = os.path.join(out_base_dir,os.path.splitext(os.path.basename(lig_path))[0] + '_unminimized.sdf') + command = f"cp {lig_path} {out_file}" + run_command(command=command,cwd_path = cwd_path ) + logger.info(f'Finish minimized target {pdbid}') + except Exception as e: + warnings.warn(f'{pdbid} faild with {str(e)}') + error_info = traceback.format_exc() + print(error_info) + end_time = time.time() + logger.info(f"Time taken for optimizing {len(paths)} molecules: {end_time - start_time:.2f} seconds") diff --git a/model/get_pocket/get_pocket.py b/model/get_pocket/get_pocket.py new file mode 100644 index 0000000000000000000000000000000000000000..4c9462efcace79db9a39fd27d767284385d3e012 --- /dev/null +++ b/model/get_pocket/get_pocket.py @@ -0,0 +1,170 @@ +import pickle +import os +import glob +from multiprocessing import Pool +import numpy as np +from rdkit import Chem +from scipy.spatial import distance_matrix +from Bio.PDB import * +from Bio.PDB.PDBIO import Select +import warnings +warnings.filterwarnings('ignore') + +def extract(ligand, pdb,key): + parser = PDBParser() + structure = parser.get_structure("protein", pdb) + ligand_positions = ligand.GetConformer().GetPositions() + # Get distance between ligand positions (N_ligand, 3) and + # residue positions (N_residue, 3) for each residue + # only select residue with minimum distance of it is smaller than 8A + class ResidueSelect(Select): + def accept_residue(self, residue): + residue_positions = np.array([np.array(list(atom.get_vector())) \ + for atom in residue.get_atoms()]) # if "H" not in atom.get_id() + if len(residue_positions.shape) < 2: + print(residue) + return 0 + min_dis = np.min(distance_matrix(residue_positions, ligand_positions)) + if min_dis < 8.0: + return 1 + else: + return 0 + + io = PDBIO() + io.set_structure(structure) + fn = "BS_tmp_"+str(key)+".pdb" + io.save(fn, ResidueSelect()) + try: + m2 = Chem.MolFromPDBFile(fn) + # may contain metal atom, causing MolFromPDBFile return None + if m2 is None: + print("first read PDB fail",fn) + # copy file to tmp dir + remove_zn_dir="./docker_result_remove_ZN" + if not os.path.exists(remove_zn_dir): + os.mkdir(remove_zn_dir) + cmd=f"cp {fn} {remove_zn_dir}" + print(cmd) + os.system(cmd) + fn_remove_zn=os.path.join(remove_zn_dir,fn.replace('.pdb','_remove_ZN.pdb')) + cmd=f"sed -e '/ZN/d' {fn} > {fn_remove_zn}" + os.system(cmd) + print("delete metal atom and get new pdb file",fn_remove_zn) + m2 = Chem.MolFromPDBFile(fn_remove_zn) + else: + os.system("rm -f " + fn) + except: + print("Read PDB fail for other unknow reason",fn) + return m2 + +def preprocessor(docking_result_sdf_fn,origin_recptor_pdb,data_dir): + """ + get pocket from docking result and save to file:(m1,m2) + + input: + docking_result_sdf_fn: docking result sdf file, one ligand in sdf file will speed up this process in multi-process + origin_recptor_pdb: receptor pdb file + data_dir: path for save pocket file + output: + 0: success + -1: fail + """ + sdf_fn = docking_result_sdf_fn.split("/")[-1].split(".")[0] + if not os.path.exists(data_dir): + os.mkdir(data_dir) + if os.path.getsize(docking_result_sdf_fn): #docking ligand file may be 0 size + total=Chem.SDMolSupplier(docking_result_sdf_fn) + for i,m1 in enumerate(total): + key=sdf_fn + if not os.path.exists(os.path.join(data_dir,key)): + + if len(m1.GetConformers())==0: + print(f"{key} mol no conformer!") + continue + try: + m2 = extract(m1, origin_recptor_pdb,key) + except: + print(f'extract m2 failed {sdf_fn}') + continue + + if m2 is None : + print(f"{key} no extracted binding pocket!") + continue + if len(m2.GetConformers())==0: + print(f"{key} receptor no conformer!") + continue + + with open(os.path.join(data_dir,key), "wb") as fp: + pickle.dump((m1, m2), fp, pickle.HIGHEST_PROTOCOL) + else: + print(f'file done before so skip it {sdf_fn}') + continue + return 0 + + else: + print("docking result file size is 0!") + return -1 +def out_sdf(lig,filename): + writer = Chem.SDWriter(filename) + writer.write(lig) + writer.close() + return +def get_pocket_with_water(complex_sample,receptor_fn): + status=preprocessor(complex_sample,receptor_fn,out_data_dir) + # print(status) +if __name__ == '__main__': + + import time + from multiprocessing import Pool + import os + import gzip + import tqdm + # get pocket and save to file + import argparse + parser = argparse.ArgumentParser(description='Process data from docking result') + parser.add_argument("--single_sdf_save_path", help="file path for save compounds from docking result.", type=str, \ + default=None,required=True) + parser.add_argument("--docking_result", help="docking result filname.maegz,filename.mae or filename.sdf.", type=str,default=None,required=True) + parser.add_argument("--recptor_pdb", help="receptor pdb file.", type=str,default=None,required=True) + parser.add_argument("--pocket_save_dir", help="save pocket file dir.", type=str,default=None,required=True) + parser.add_argument("--prefix", help="Anything that helps you distinguish between compounds.", type=str,default='Compound') + parser.add_argument("--process_num", help="process num for multi process ", type=int,default=1) + args = parser.parse_args() + os.makedirs(args.single_sdf_save_path,exist_ok=True) + if args.docking_result.endswith('maegz'): + total=Chem.rdmolfiles.MaeMolSupplier(gzip.open(args.docking_result)) + elif args.docking_result.endswith('sdf'): + total=Chem.SDMolSupplier(args.docking_result) + elif args.docking_result.endswith('mae'): + total=Chem.rdmolfiles.MaeMolSupplier(args.docking_result) + else: + print('docking result file format error! only support maegz,mae or sdf') + exit() + + for i,sample in enumerate(total): + if i==0 and len(sample.GetAtoms()) > 500: + print('atoms nums',len(sample.GetAtoms()),'may you not split protein and compounds ? save protein in a file in this dir') + Chem.MolToPDBFile(sample,f'./data/protein.pdb') + print('save protein success') + else: + if sample is not None: + name = '{}_{}_{}.sdf'.format(os.path.basename(args.docking_result).split('.')[0],args.prefix,i) + out_sdf(sample,os.path.join(args.single_sdf_save_path,name)) + + total_sdfs = [os.path.join(args.single_sdf_save_path,filename)for filename in os.listdir(args.single_sdf_save_path)] + file_tuple_list = [] + for complex_sample in total_sdfs: + receptor_fn=args.recptor_pdb + file_tuple_list.append((complex_sample,receptor_fn)) + print('num compounds to get pocket',len(file_tuple_list)) + out_data_dir = args.pocket_save_dir + p = Pool(args.process_num) + pbar = tqdm.tqdm(total=len(file_tuple_list)) + pbar.set_description('get_pocket:') + update = lambda *args: pbar.update() # set callback function to update pbar state when process end + for file_tuple in file_tuple_list: + p.apply_async(get_pocket_with_water,args = (file_tuple[0],file_tuple[1]),callback=update) + print('waiting for processing!') + p.close() + p.join() + print("all pocket done! check the outdir plz!") \ No newline at end of file diff --git a/model/get_pocket/get_pocket_split_save.py b/model/get_pocket/get_pocket_split_save.py new file mode 100644 index 0000000000000000000000000000000000000000..9c93953f7d518e577d6bf0dab988ea5c5452d071 --- /dev/null +++ b/model/get_pocket/get_pocket_split_save.py @@ -0,0 +1,198 @@ +import pickle +import os +import glob +from multiprocessing import Pool +import numpy as np +from rdkit import Chem +from scipy.spatial import distance_matrix +from Bio.PDB import * +from Bio.PDB.PDBIO import Select +import warnings +warnings.filterwarnings('ignore') +from rdkit.Chem import AllChem +def extract(ligand, pdb,key): + parser = PDBParser() + structure = parser.get_structure("protein", pdb) + ligand_positions = ligand.GetConformer().GetPositions() + # Get distance between ligand positions (N_ligand, 3) and + # residue positions (N_residue, 3) for each residue + # only select residue with minimum distance of it is smaller than 8A + class ResidueSelect(Select): + def accept_residue(self, residue): + residue_positions = np.array([np.array(list(atom.get_vector())) \ + for atom in residue.get_atoms()]) # if "H" not in atom.get_id() + if len(residue_positions.shape) < 2: + print(residue) + return 0 + min_dis = np.min(distance_matrix(residue_positions, ligand_positions)) + if min_dis < 8.0: + return 1 + else: + return 0 + + io = PDBIO() + io.set_structure(structure) + fn = "BS_tmp_"+str(key)+".pdb" + io.save(fn, ResidueSelect()) + try: + m2 = Chem.MolFromPDBFile(fn) + # may contain metal atom, causing MolFromPDBFile return None + if m2 is None: + print("first read PDB fail",fn) + # copy file to tmp dir + remove_zn_dir="./docker_result_remove_ZN" + if not os.path.exists(remove_zn_dir): + os.mkdir(remove_zn_dir) + cmd=f"cp {fn} {remove_zn_dir}" + print(cmd) + os.system(cmd) + fn_remove_zn=os.path.join(remove_zn_dir,fn.replace('.pdb','_remove_ZN.pdb')) + cmd=f"sed -e '/ZN/d' {fn} > {fn_remove_zn}" + os.system(cmd) + print("delete metal atom and get new pdb file",fn_remove_zn) + m2 = Chem.MolFromPDBFile(fn_remove_zn) + else: + os.system("rm -f " + fn) + except: + print("Read PDB fail for other unknow reason",fn) + return m2 + +def preprocessor(ligand_dir,data_dir): + """ + get pocket from docking result and save to file:(m1,m2) + + input: + docking_result_sdf_fn: docking result sdf file, one ligand in sdf file will speed up this process in multi-process + origin_recptor_pdb: receptor pdb file + data_dir: path for save pocket file + output: + 0: success + -1: fail + """ + file_flag = os.path.basename(ligand_dir) + try: + m1 = read_molecule(os.path.join(ligand_dir, f'{file_flag}_ligand.sdf'), remove_hs=True, sanitize=True) + if m1 is None: # read mol2 file if sdf file cannot be sanitized + print('Using the .sdf file failed. We found a .mol2 file instead and are trying to use that.') + m1 = read_molecule(os.path.join(ligand_dir, f'{file_flag}_ligand.mol2'), remove_hs=True, sanitize=True) + except Exception as e: + print(e) + return -1 + if not os.path.exists(data_dir): + os.mkdir(data_dir) + if m1 is not None: #docking ligand file may be 0 size + if not os.path.exists(os.path.join(data_dir,file_flag)): + os.mkdir(os.path.join(data_dir,file_flag)) + + if len(m1.GetConformers())==0: + print(f"{file_flag} mol no conformer!") + return -1 + try: + pdb_path = os.path.join(ligand_dir, f'{file_flag}_protein_processed.pdb') + m2 = extract(m1,pdb_path ,file_flag) + except: + print(f'extract m2 failed {file_flag}') + return -1 + + if m2 is None : + print(f"{file_flag} no extracted binding pocket!") + # continue + return -1 + if len(m2.GetConformers())==0: + print(f"{file_flag} receptor no conformer!") + return -1 + # save pdb pocket + Chem.MolToPDBFile(m2, os.path.join(data_dir,file_flag,f'{file_flag}_pocket.pdb')) + + else: + print(f'file done before so skip it {file_flag}') + + return 0 + # return 0 + + else: + print("read mol fail") + return -1 +def out_sdf(lig,filename): + writer = Chem.SDWriter(filename) + writer.write(lig) + writer.close() + return +def get_pocket_with_water(complex_sample): + status=preprocessor(complex_sample,out_data_dir) + # print(status) +def read_molecule(molecule_file, sanitize=False, calc_charges=False, remove_hs=False): + if molecule_file.endswith('.mol2'): + mol = Chem.MolFromMol2File(molecule_file, sanitize=False, removeHs=False) + elif molecule_file.endswith('.sdf'): + supplier = Chem.SDMolSupplier(molecule_file, sanitize=False, removeHs=False) + mol = supplier[0] + elif molecule_file.endswith('.pdbqt'): + with open(molecule_file) as file: + pdbqt_data = file.readlines() + pdb_block = '' + for line in pdbqt_data: + pdb_block += '{}\n'.format(line[:66]) + mol = Chem.MolFromPDBBlock(pdb_block, sanitize=False, removeHs=False) + elif molecule_file.endswith('.pdb'): + mol = Chem.MolFromPDBFile(molecule_file, sanitize=False, removeHs=False) + else: + raise ValueError('Expect the format of the molecule_file to be ' + 'one of .mol2, .sdf, .pdbqt and .pdb, got {}'.format(molecule_file)) + + try: + if sanitize or calc_charges: + Chem.SanitizeMol(mol) + + if calc_charges: + # Compute Gasteiger charges on the molecule. + try: + AllChem.ComputeGasteigerCharges(mol) + except: + warnings.warn('Unable to compute charges for the molecule.') + + if remove_hs: + mol = Chem.RemoveHs(mol, sanitize=sanitize) + except Exception as e: + print(e) + print("RDKit was unable to read the molecule.") + return None + + return mol +if __name__ == '__main__': + + import time + from multiprocessing import Pool + import os + import gzip + import tqdm + # get pocket and save to file + import argparse + parser = argparse.ArgumentParser(description='Process data from docking result') + parser.add_argument("--PDBbind_path", help="file path for save compounds from docking result.", type=str, \ + default='/home/house/caoduanhua/DeepLearningForDock/datasets/equibind_and_diffdock_dataset/PDBBIND/PDBBind_processed/',required=False) + # parser.add_argument("--docking_result", help="docking result filname.maegz,filename.mae or filename.sdf.", type=str,default=None,required=True) + # parser.add_argument("--recptor_pdb", help="receptor pdb file.", type=str,default=None,required=True) + parser.add_argument("--save_dir", help="save pocket file dir.", type=str,default='/home/house/caoduanhua/DeepLearningForDock/datasets/equibind_and_diffdock_dataset/PDBBIND/PDBBind_pocket_8A',required=False) + # parser.add_argument("--prefix", help="Anything that helps you distinguish between compounds.", type=str,default='') + parser.add_argument("--process_num", help="process num for multi process ", type=int,default=60) + args = parser.parse_args() + + total_sdfs = [os.path.join(args.PDBbind_path,filename) for filename in os.listdir(args.PDBbind_path)] + + file_tuple_list = [] + for complex_sample in total_sdfs: + # receptor_fn=args.recptor_pdb + file_tuple_list.append(complex_sample) + print('num compounds to get pocket',len(file_tuple_list)) + out_data_dir = args.save_dir + p = Pool(args.process_num) + pbar = tqdm.tqdm(total=len(file_tuple_list)) + pbar.set_description('get_pocket:') + update = lambda *args: pbar.update() # set callback function to update pbar state when process end + for file_tuple in file_tuple_list: + p.apply_async(get_pocket_with_water,args = (file_tuple,),callback=update) + print('waiting for processing!') + p.close() + p.join() + print("all pocket done! check the outdir plz!") \ No newline at end of file diff --git a/model/get_pocket/get_pocket_split_save_DEKOIS2.py b/model/get_pocket/get_pocket_split_save_DEKOIS2.py new file mode 100644 index 0000000000000000000000000000000000000000..a172f5bad3a6247c6492710ad049a98818bbbcb2 --- /dev/null +++ b/model/get_pocket/get_pocket_split_save_DEKOIS2.py @@ -0,0 +1,201 @@ +import pickle +import os +import glob +from multiprocessing import Pool +import numpy as np +from rdkit import Chem +from scipy.spatial import distance_matrix +from Bio.PDB import * +from Bio.PDB.PDBIO import Select +import warnings +warnings.filterwarnings('ignore') +from rdkit.Chem import AllChem +def extract(ligand, pdb,key): + parser = PDBParser() + structure = parser.get_structure("protein", pdb) + ligand_positions = ligand.GetConformer().GetPositions() + # Get distance between ligand positions (N_ligand, 3) and + # residue positions (N_residue, 3) for each residue + # only select residue with minimum distance of it is smaller than 8A + class ResidueSelect(Select): + def accept_residue(self, residue): + residue_positions = np.array([np.array(list(atom.get_vector())) \ + for atom in residue.get_atoms()]) # if "H" not in atom.get_id() + if len(residue_positions.shape) < 2: + print(residue) + return 0 + min_dis = np.min(distance_matrix(residue_positions, ligand_positions)) + if min_dis < 8.0: + return 1 + else: + return 0 + + io = PDBIO() + io.set_structure(structure) + fn = "BS_tmp_"+str(key)+".pdb" + io.save(fn, ResidueSelect()) + try: + m2 = Chem.MolFromPDBFile(fn) + # may contain metal atom, causing MolFromPDBFile return None + if m2 is None: + print("first read PDB fail",fn) + # copy file to tmp dir + remove_zn_dir="./docker_result_remove_ZN" + if not os.path.exists(remove_zn_dir): + os.mkdir(remove_zn_dir) + cmd=f"cp {fn} {remove_zn_dir}" + print(cmd) + os.system(cmd) + fn_remove_zn=os.path.join(remove_zn_dir,fn.replace('.pdb','_remove_ZN.pdb')) + cmd=f"sed -e '/ZN/d' {fn} > {fn_remove_zn}" + os.system(cmd) + print("delete metal atom and get new pdb file",fn_remove_zn) + m2 = Chem.MolFromPDBFile(fn_remove_zn) + else: + os.system("rm -f " + fn) + except: + print("Read PDB fail for other unknow reason",fn) + return m2 + +def preprocessor(ligand_dir): + """ + get pocket from docking result and save to file:(m1,m2) + + input: + docking_result_sdf_fn: docking result sdf file, one ligand in sdf file will speed up this process in multi-process + origin_recptor_pdb: receptor pdb file + output: + 0: success + -1: fail + """ + file_flag = os.path.basename(ligand_dir) + # try: + # print(os.path.join(ligand_dir, f'{file_flag}_ligand.sdf')) + m1 = read_molecule(os.path.join(ligand_dir, f'{file_flag}_prot',f'{file_flag}_l.sdf'), remove_hs=True, sanitize=True) + + if m1 is None: # read mol2 file if sdf file cannot be sanitized + m1 = read_molecule(os.path.join(ligand_dir, f'{file_flag}_prot',f'{file_flag}_l.sdf'), remove_hs=True, sanitize=False) + print("read mol fail,try not sanitize!") + if m1 is None: + print('Using the .sdf file failed. ') + return -1 + # m1 = read_molecule(os.path.join(ligand_dir, f'{file_flag}_ligand.mol2'), remove_hs=True, sanitize=True) + # except Exception as e: + # print(e) + # return -1 + # if not os.path.exists(data_dir): + # os.mkdir(data_dir) + if m1 is not None: #docking ligand file may be 0 size + if not os.path.exists(os.path.join(ligand_dir, f'{file_flag}_prot',f'{file_flag}_pocket.pdb')): + # os.mkdir(os.path.join(data_dir,file_flag)) + + if len(m1.GetConformers())==0: + print(f"{file_flag} mol no conformer!") + return -1 + try: + # print(recptor_dir) + pdb_path = os.path.join(ligand_dir, f'{file_flag}_prot', f'{file_flag}_p.pdb') + # print(pdb_path) + m2 = extract(m1,pdb_path ,file_flag) + except: + print(f'extract m2 failed {file_flag}') + return -1 + + if m2 is None : + print(f"{file_flag} no extracted binding pocket!") + # continue + return -1 + if len(m2.GetConformers())==0: + print(f"{file_flag} receptor no conformer!") + return -1 + # save pdb pocket + Chem.MolToPDBFile(m2,os.path.join(ligand_dir, f'{file_flag}_prot',f'{file_flag}_pocket.pdb')) + print(f'sucessed! {file_flag}') + + else: + print(f'file done before so skip it {file_flag}') + + return 0 + # return 0 + + else: + print("read mol fail") + return -1 +def out_sdf(lig,filename): + writer = Chem.SDWriter(filename) + writer.write(lig) + writer.close() + return +def get_pocket_with_water(complex_sample): + status=preprocessor(complex_sample) + # print(status) +def read_molecule(molecule_file, sanitize=False, calc_charges=False, remove_hs=False): + if molecule_file.endswith('.mol2'): + mol = Chem.MolFromMol2File(molecule_file, sanitize=False, removeHs=False) + elif molecule_file.endswith('.sdf'): + supplier = Chem.SDMolSupplier(molecule_file, sanitize=False, removeHs=False) + mol = supplier[0] + elif molecule_file.endswith('.pdbqt'): + with open(molecule_file) as file: + pdbqt_data = file.readlines() + pdb_block = '' + for line in pdbqt_data: + pdb_block += '{}\n'.format(line[:66]) + mol = Chem.MolFromPDBBlock(pdb_block, sanitize=False, removeHs=False) + elif molecule_file.endswith('.pdb'): + mol = Chem.MolFromPDBFile(molecule_file, sanitize=False, removeHs=False) + else: + raise ValueError('Expect the format of the molecule_file to be ' + 'one of .mol2, .sdf, .pdbqt and .pdb, got {}'.format(molecule_file)) + + try: + if sanitize or calc_charges: + Chem.SanitizeMol(mol) + + if calc_charges: + # Compute Gasteiger charges on the molecule. + try: + AllChem.ComputeGasteigerCharges(mol) + except: + warnings.warn('Unable to compute charges for the molecule.') + + if remove_hs: + mol = Chem.RemoveHs(mol, sanitize=sanitize) + except Exception as e: + print(e) + print("RDKit was unable to read the molecule.") + return None + + return mol +if __name__ == '__main__': + + import time + from multiprocessing import Pool + import os + import gzip + import tqdm + # get pocket and save to file + import argparse + parser = argparse.ArgumentParser(description='Process data from docking result') + parser.add_argument("--dataset_path", help="file path ", type=str, \ + default='/home/house/caoduanhua/score_function/data/DEKOIS_2.0x/',required=False) + parser.add_argument("--process_num", help="process num for multi process ", type=int,default=30) + args = parser.parse_args() + + total_dirs = [os.path.join(args.dataset_path,filename) for filename in os.listdir(args.dataset_path)] + + file_tuple_list = [] + for complex_sample in total_dirs: + # receptor_fn=args.recptor_pdb + file_tuple_list.append(complex_sample) + print('num compounds to get pocket',len(file_tuple_list)) + p = Pool(args.process_num) + pbar = tqdm.tqdm(total=len(file_tuple_list)) + pbar.set_description('get_pocket:') + update = lambda *args: pbar.update() # set callback function to update pbar state when process end + for file_tuple in file_tuple_list: + p.apply_async(get_pocket_with_water,args = (file_tuple,),callback=update) + print('waiting for processing!') + p.close() + p.join() + print("all pocket done! check the outdir plz!") diff --git a/model/get_pocket/get_pocket_split_save_posebuster.py b/model/get_pocket/get_pocket_split_save_posebuster.py new file mode 100644 index 0000000000000000000000000000000000000000..fd4fd5052ef15be08c3c65543a67302a0f1ca831 --- /dev/null +++ b/model/get_pocket/get_pocket_split_save_posebuster.py @@ -0,0 +1,210 @@ +import pickle +import os +import glob +from multiprocessing import Pool +import numpy as np +from rdkit import Chem +from scipy.spatial import distance_matrix +from Bio.PDB import * +from Bio.PDB.PDBIO import Select +import warnings +warnings.filterwarnings('ignore') +from rdkit.Chem import AllChem +def extract(ligand, pdb,key): + parser = PDBParser() + structure = parser.get_structure("protein", pdb) + ligand_positions = ligand.GetConformer().GetPositions() + # Get distance between ligand positions (N_ligand, 3) and + # residue positions (N_residue, 3) for each residue + # only select residue with minimum distance of it is smaller than 8A + class ResidueSelect(Select): + def accept_residue(self, residue): + residue_positions = np.array([np.array(list(atom.get_vector())) \ + for atom in residue.get_atoms()]) # if "H" not in atom.get_id() + if len(residue_positions.shape) < 2: + print(residue) + return 0 + min_dis = np.min(distance_matrix(residue_positions, ligand_positions)) + if min_dis < 8.0: + return 1 + else: + return 0 + + io = PDBIO() + io.set_structure(structure) + fn = "BS_tmp_"+str(key)+".pdb" + io.save(fn, ResidueSelect()) + try: + m2 = Chem.MolFromPDBFile(fn) + # may contain metal atom, causing MolFromPDBFile return None + if m2 is None: + print("first read PDB fail",fn) + # copy file to tmp dir + remove_zn_dir="./docker_result_remove_ZN" + if not os.path.exists(remove_zn_dir): + os.mkdir(remove_zn_dir) + cmd=f"cp {fn} {remove_zn_dir}" + print(cmd) + os.system(cmd) + fn_remove_zn=os.path.join(remove_zn_dir,fn.replace('.pdb','_remove_ZN.pdb')) + cmd=f"sed -e '/ZN/d' {fn} > {fn_remove_zn}" + os.system(cmd) + print("delete metal atom and get new pdb file",fn_remove_zn) + m2 = Chem.MolFromPDBFile(fn_remove_zn) + else: + os.system("rm -f " + fn) + except: + print("Read PDB fail for other unknow reason",fn) + return m2 + +def preprocessor(ligand_dir,data_dir): + """ + get pocket from docking result and save to file:(m1,m2) + + input: + docking_result_sdf_fn: docking result sdf file, one ligand in sdf file will speed up this process in multi-process + origin_recptor_pdb: receptor pdb file + data_dir: path for save pocket file + output: + 0: success + -1: fail + """ + file_flag = os.path.basename(ligand_dir) + print(file_flag) + try: + m1 = read_molecule(os.path.join(ligand_dir, f'{file_flag}_ligand.sdf'), remove_hs=True, sanitize=True) + if m1 is None: # read mol2 file if sdf file cannot be sanitized + print('Using the .sdf file failed. We found a .mol2 file instead and are trying to use that.') + m1 = read_molecule(os.path.join(ligand_dir, f'{file_flag}_ligand.mol2'), remove_hs=True, sanitize=True) + except Exception as e: + print(e) + return -1 + if not os.path.exists(data_dir): + os.mkdir(data_dir) + if m1 is not None: #docking ligand file may be 0 size + dst_dir = os.path.join(data_dir,file_flag) + print(dst_dir) + if not os.path.exists(dst_dir): + print('not exist dst dir ,amke it!') + # dst_dir = os.path.join(data_dir,file_flag) + os.mkdir(dst_dir) + ligand_fn = os.path.join(ligand_dir, f'{file_flag}_ligand.sdf') + print('ligand file ',ligand_fn) + # dst_dir = os.path.join(data_dir,file_flag) + os.system(f'cp {ligand_fn} {dst_dir}') + # os.mkdir(os.path.join(data_dir,file_flag),exist_ok=True) + + if len(m1.GetConformers())==0: + print(f"{file_flag} mol no conformer!") + return -1 + try: + pdb_path = os.path.join(ligand_dir, f'{file_flag}_protein.pdb') + m2 = extract(m1,pdb_path ,file_flag) + except: + print(f'extract m2 failed {file_flag}') + return -1 + + if m2 is None : + print(f"{file_flag} no extracted binding pocket!") + # continue + return -1 + if len(m2.GetConformers())==0: + print(f"{file_flag} receptor no conformer!") + return -1 + # save pdb pocket + Chem.MolToPDBFile(m2, os.path.join(data_dir,file_flag,f'{file_flag}_pocket.pdb')) + + else: + print(f'file done before so skip it {file_flag}') + + return 0 + # return 0 + + else: + print("read mol fail") + return -1 +def out_sdf(lig,filename): + writer = Chem.SDWriter(filename) + writer.write(lig) + writer.close() + return +def get_pocket_with_water(complex_sample): + status=preprocessor(complex_sample,out_data_dir) + # print(status) +def read_molecule(molecule_file, sanitize=False, calc_charges=False, remove_hs=False): + if molecule_file.endswith('.mol2'): + mol = Chem.MolFromMol2File(molecule_file, sanitize=False, removeHs=False) + elif molecule_file.endswith('.sdf'): + supplier = Chem.SDMolSupplier(molecule_file, sanitize=False, removeHs=False) + mol = supplier[0] + elif molecule_file.endswith('.pdbqt'): + with open(molecule_file) as file: + pdbqt_data = file.readlines() + pdb_block = '' + for line in pdbqt_data: + pdb_block += '{}\n'.format(line[:66]) + mol = Chem.MolFromPDBBlock(pdb_block, sanitize=False, removeHs=False) + elif molecule_file.endswith('.pdb'): + mol = Chem.MolFromPDBFile(molecule_file, sanitize=False, removeHs=False) + else: + raise ValueError('Expect the format of the molecule_file to be ' + 'one of .mol2, .sdf, .pdbqt and .pdb, got {}'.format(molecule_file)) + + try: + if sanitize or calc_charges: + Chem.SanitizeMol(mol) + + if calc_charges: + # Compute Gasteiger charges on the molecule. + try: + AllChem.ComputeGasteigerCharges(mol) + except: + warnings.warn('Unable to compute charges for the molecule.') + + if remove_hs: + mol = Chem.RemoveHs(mol, sanitize=sanitize) + except Exception as e: + print(e) + print("RDKit was unable to read the molecule.") + return None + + return mol +if __name__ == '__main__': + + import time + from multiprocessing import Pool + import os + import gzip + import tqdm + # get pocket and save to file + import argparse + parser = argparse.ArgumentParser(description='Process data from docking result') + parser.add_argument("--PDBbind_path", help="file path for save compounds from docking result.", type=str, \ + default='/home/house/caoduanhua/DeepLearningForDock/datasets/dockingModelTestDataset/astex_diverse_set',required=False) + # parser.add_argument("--docking_result", help="docking result filname.maegz,filename.mae or filename.sdf.", type=str,default=None,required=True) + # parser.add_argument("--recptor_pdb", help="receptor pdb file.", type=str,default=None,required=True) + parser.add_argument("--save_dir", help="save pocket file dir.", type=str,default='/home/house/caoduanhua/DeepLearningForDock/datasets/equibind_and_diffdock_dataset/PDBBIND/astex_diverse_set_8A',required=False) + # parser.add_argument("--prefix", help="Anything that helps you distinguish between compounds.", type=str,default='') + parser.add_argument("--process_num", help="process num for multi process ", type=int,default=20) + args = parser.parse_args() + + total_sdfs = [os.path.join(args.PDBbind_path,filename) for filename in os.listdir(args.PDBbind_path)] + + + file_tuple_list = [] + for complex_sample in total_sdfs: + # receptor_fn=args.recptor_pdb + file_tuple_list.append(complex_sample) + # print() + print('num compounds to get pocket',len(file_tuple_list)) + out_data_dir = args.save_dir + p = Pool(args.process_num) + pbar = tqdm.tqdm(total=len(file_tuple_list)) + pbar.set_description('get_pocket:') + update = lambda *args: pbar.update() # set callback function to update pbar state when process end + for file_tuple in file_tuple_list: + p.apply_async(get_pocket_with_water,args = (file_tuple,),callback=update) + print('waiting for processing!') + p.close() + p.join() + print("all pocket done! check the outdir plz!") \ No newline at end of file diff --git a/model/inference_utils/construct_csv_input.py b/model/inference_utils/construct_csv_input.py new file mode 100644 index 0000000000000000000000000000000000000000..92cceb19c4545f3a17964aa09f11dd490bbb56d1 --- /dev/null +++ b/model/inference_utils/construct_csv_input.py @@ -0,0 +1,62 @@ +import pandas as pd +# from defaultdict import defaultdict +from collections import defaultdict +import os +from argparse import ArgumentParser, Namespace, FileType +parser = ArgumentParser() +parser.add_argument('--data_dir', type=str, default='~/SurfDock/model/data/test_samples', help='') +parser.add_argument('--surface_out_dir', type=str, default='~/SurfDock/model/data/test_samples_8A_surface', help='') +parser.add_argument('--Screen_ligand_library_file', type=str, default=None, help='') +parser.add_argument('--output_csv_file', type=str, default='~/SurfDock/model/data/test_samples_8A_surface', help='') +parser.add_argument('--is_docking_result_dir', action='store_true', default=False, help='') +parser.add_argument('--docking_result_dir', type=str, default='', help='') +# dirname = os.path.splitext(pocket_path.split('/')[-1])[0] + '_'+ os.path.splitext(ligands_path.split('/')[-1])[0] +# write_dir = os.path.join(args.out_dir,'SurfDock_docking_result',dirname)#f'{args.out_dir}/SurfDock_docking_result/{dirname}' +args = parser.parse_args() + +os.makedirs(os.path.dirname(args.output_csv_file),exist_ok=True) +from tqdm import tqdm + +args_list=defaultdict(list) +proteins = [i for i in os.listdir(args.surface_out_dir) if os.path.isdir(os.path.join(args.surface_out_dir, i)) ] +for protein in tqdm(proteins ): + target_filename = os.path.join(args.surface_out_dir,protein,f'{protein}_protein_processed_obabel_reduce_obabel.pdb') + if not os.path.exists(target_filename): + target_filename = os.path.join(args.data_dir,protein,f'{protein}_protein_processed.pdb') + if not os.path.exists(target_filename): + raise ValueError(f'{target_filename} not exists , Please check file name or path') + + ref_ligand_filename = os.path.join(args.data_dir,protein,f'{protein}_ligand.sdf') + ligand_filename = os.path.join(args.data_dir,protein,f'{protein}_ligand.sdf') + if args.Screen_ligand_library_file is not None: + print(f'Using Screen ligands library file: {args.Screen_ligand_library_file}') + ligand_filename = args.Screen_ligand_library_file + + if os.path.exists(ref_ligand_filename): + + pocket = os.path.join(args.surface_out_dir, protein, f'{protein}_protein_processed_obabel_reduce_obabel_8A.pdb') + surface = os.path.join(args.surface_out_dir, protein, f'{protein}_protein_processed_obabel_reduce_obabel_8A.ply') + if not os.path.exists(pocket): + pocket = os.path.join(args.surface_out_dir, protein, f'{protein}_protein_processed_8A.pdb') + if not os.path.exists(surface): + surface = os.path.join(args.surface_out_dir, protein, f'{protein}_protein_processed_8A.ply') + + if os.path.exists(pocket) and os.path.exists(surface): + args_list['protein_path'].append(target_filename) + args_list['pocket_path'].append(pocket) + args_list['ref_ligand'].append(ref_ligand_filename) + + if args.is_docking_result_dir: + dirname = os.path.splitext(pocket.split('/')[-1])[0] + '_'+ os.path.splitext(ligand_filename.split('/')[-1])[0] + # write_dir = os.path.join(args.docking_result_dir,'SurfDock_docking_result',dirname)#f'{args.out_dir}/SurfDock_docking_result/{dirname}' + args_list['ligand_path'].append(os.path.join(args.docking_result_dir,'SurfDock_docking_result',dirname)) + else: + args_list['ligand_path'].append(ligand_filename) + args_list['protein_surface'].append(surface) + else: + pass + print(pocket) + else: + + print(protein) +pd.DataFrame(args_list).to_csv(args.output_csv_file,index=False) diff --git a/model/models/mdn_score_model_v6.py b/model/models/mdn_score_model_v6.py new file mode 100644 index 0000000000000000000000000000000000000000..2c5dbfd401a6367ec337020244600253df74941f --- /dev/null +++ b/model/models/mdn_score_model_v6.py @@ -0,0 +1,531 @@ +import math + +from e3nn import o3 +import torch +from torch import nn +from torch.nn import functional as F +from torch_cluster import radius, radius_graph +from torch_scatter import scatter, scatter_mean,scatter_add +import numpy as np +from e3nn.nn import BatchNorm +from torch_geometric.utils import to_dense_batch +from utils import so3, torus +from datasets.process_mols import lig_feature_dims, rec_residue_feature_dims +from utils.mdn_utils import compute_euclidean_distances_matrix,compute_euclidean_distances_matrix_TopN +from utils.training_mdn import mdn_loss_fn,calculate_probablity +"""" +Version 6: this version use surface node to replace rec node to cal mdn ,correspond to surface_score_model version3 +""" +class AtomEncoder(torch.nn.Module): + + def __init__(self, emb_dim, feature_dims, sigma_embed_dim, lm_embedding_type= None): + # first element of feature_dims tuple is a list with the lenght of each categorical feature and the second is the number of scalar features + super(AtomEncoder, self).__init__() + self.atom_embedding_list = torch.nn.ModuleList() + self.num_categorical_features = len(feature_dims[0]) + self.num_scalar_features = feature_dims[1] #+ sigma_embed_dim + self.lm_embedding_type = lm_embedding_type + for i, dim in enumerate(feature_dims[0]): + emb = torch.nn.Embedding(dim, emb_dim) + torch.nn.init.xavier_uniform_(emb.weight.data) + self.atom_embedding_list.append(emb) + + if self.num_scalar_features > 0: + self.linear = torch.nn.Linear(self.num_scalar_features, emb_dim) + if self.lm_embedding_type is not None: + if self.lm_embedding_type == 'esm': + self.lm_embedding_dim = 1280 + else: raise ValueError('LM Embedding type was not correctly determined. LM embedding type: ', self.lm_embedding_type) + self.lm_embedding_layer = torch.nn.Linear(self.lm_embedding_dim + emb_dim, emb_dim) + + def forward(self, x): + x_embedding = 0 + if self.lm_embedding_type is not None: + assert x.shape[1] == self.num_categorical_features + self.num_scalar_features + self.lm_embedding_dim,f'{x.shape[1]}=={self.num_categorical_features} + {self.num_scalar_features} + {self.lm_embedding_dim}' + else: + assert x.shape[1] == self.num_categorical_features + self.num_scalar_features + for i in range(self.num_categorical_features): + x_embedding += self.atom_embedding_list[i](x[:, i].long()) + + if self.num_scalar_features > 0: + x_embedding += self.linear(x[:, self.num_categorical_features:self.num_categorical_features + self.num_scalar_features]) + if self.lm_embedding_type is not None: + x_embedding = self.lm_embedding_layer(torch.cat([x_embedding, x[:, -self.lm_embedding_dim:]], axis=1)) + return x_embedding + + +class TensorProductConvLayer(torch.nn.Module): + def __init__(self, in_irreps, sh_irreps, out_irreps, n_edge_features, residual=True, batch_norm=True, dropout=0.0, + hidden_features=None): + super(TensorProductConvLayer, self).__init__() + self.in_irreps = in_irreps + self.out_irreps = out_irreps + self.sh_irreps = sh_irreps + self.residual = residual + if hidden_features is None: + hidden_features = n_edge_features + + self.tp = tp = o3.FullyConnectedTensorProduct(in_irreps, sh_irreps, out_irreps, shared_weights=False) + + self.fc = nn.Sequential( + nn.Linear(n_edge_features, hidden_features), + nn.ReLU(), + nn.Dropout(dropout), + nn.Linear(hidden_features, tp.weight_numel) + ) + self.batch_norm = BatchNorm(out_irreps) if batch_norm else None + + def forward(self, node_attr, edge_index, edge_attr, edge_sh, out_nodes=None, reduce='mean'): + + edge_src, edge_dst = edge_index + tp = self.tp(node_attr[edge_dst], edge_sh, self.fc(edge_attr)) + + out_nodes = out_nodes or node_attr.shape[0] + out = scatter(tp, edge_src, dim=0, dim_size=out_nodes, reduce=reduce) + + if self.residual: + padded = F.pad(node_attr, (0, out.shape[-1] - node_attr.shape[-1])) + out = out + padded + + if self.batch_norm: + + out = self.batch_norm(out) + return out + + +class TensorProductScoreModelV6(torch.nn.Module): + def __init__(self, args,t_to_sigma, device, timestep_emb_func, in_lig_edge_features=10, in_rec_edge_features = 5,sigma_embed_dim=32, sh_lmax=2, + ns=16, nv=4, num_conv_layers=2, lig_max_radius=5, rec_max_radius=30, cross_max_distance=250, + center_max_distance=30, distance_embed_dim=32, cross_distance_embed_dim=32, no_torsion=False, + scale_by_sigma=True, use_second_order_repr=False, batch_norm=True, + dynamic_max_cross=False, dropout=0.0, lm_embedding_type=None, mdn_mode=True, + mdn_dropout=0, mdn_no_batchnorm=False,n_gaussians = 20): + super(TensorProductScoreModelV6, self).__init__() + self.args = args + self.t_to_sigma = t_to_sigma + self.in_lig_edge_features = in_lig_edge_features + self.sigma_embed_dim = sigma_embed_dim + self.lig_max_radius = lig_max_radius + self.rec_max_radius = rec_max_radius + self.cross_max_distance = cross_max_distance + self.dynamic_max_cross = dynamic_max_cross + self.center_max_distance = center_max_distance + self.distance_embed_dim = distance_embed_dim + self.cross_distance_embed_dim = cross_distance_embed_dim + self.sh_irreps = o3.Irreps.spherical_harmonics(lmax=sh_lmax) + self.ns, self.nv = ns, nv + self.scale_by_sigma = scale_by_sigma + self.device = device + self.no_torsion = no_torsion + self.timestep_emb_func = timestep_emb_func + self.mdn_mode = mdn_mode + self.num_conv_layers = num_conv_layers + + self.lig_node_embedding = AtomEncoder(emb_dim=ns, feature_dims=lig_feature_dims, sigma_embed_dim=sigma_embed_dim) + self.lig_edge_embedding = nn.Sequential(nn.Linear(in_lig_edge_features + distance_embed_dim, ns),nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + + self.rec_node_embedding = AtomEncoder(emb_dim=ns, feature_dims=rec_residue_feature_dims, sigma_embed_dim=sigma_embed_dim, lm_embedding_type=lm_embedding_type) + self.rec_edge_embedding = nn.Sequential(nn.Linear(in_rec_edge_features + distance_embed_dim, ns), nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + + # self.cross_edge_embedding = nn.Sequential(nn.Linear(sigma_embed_dim , ns), nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + self.surface_node_embedding = AtomEncoder(emb_dim=ns, feature_dims=[[],4], sigma_embed_dim=sigma_embed_dim) + self.surface_edge_embedding = nn.Sequential(nn.Linear(3 + distance_embed_dim, ns), nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + + self.surface_rec_cross_edge_embedding = nn.Sequential(nn.Linear(cross_distance_embed_dim, ns), nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + + self.lig_distance_expansion = GaussianSmearing(0.0, lig_max_radius, distance_embed_dim) + self.rec_distance_expansion = GaussianSmearing(0.0, rec_max_radius, distance_embed_dim) + self.cross_distance_expansion = GaussianSmearing(0.0, cross_max_distance, cross_distance_embed_dim) + self.surface_distance_expansion = GaussianSmearing(0.0, rec_max_radius, distance_embed_dim) + + if use_second_order_repr: + irrep_seq = [ + f'{ns}x0e', + f'{ns}x0e + {nv}x1o + {nv}x2e', + f'{ns}x0e + {nv}x1o + {nv}x2e + {nv}x1e + {nv}x2o', + f'{ns}x0e + {nv}x1o + {nv}x2e + {nv}x1e + {nv}x2o + {ns}x0o' + ] + else: + irrep_seq = [ + f'{ns}x0e', + f'{ns}x0e + {nv}x1o', + f'{ns}x0e + {nv}x1o + {nv}x1e', + f'{ns}x0e + {nv}x1o + {nv}x1e + {ns}x0o' + ] + lig_conv_layers= [] + # surface modules + surface_conv_layers=[] + residue_to_surface_conv_layers = [] + lig_conv_layers, rec_conv_layers = [], [] + for i in range(num_conv_layers): + in_irreps = irrep_seq[min(i, len(irrep_seq) - 1)] + out_irreps = irrep_seq[min(i + 1, len(irrep_seq) - 1)] + parameters = { + 'in_irreps': in_irreps, + 'sh_irreps': self.sh_irreps, + 'out_irreps': out_irreps, + 'n_edge_features': 3 * ns, + 'hidden_features': 3 * ns, + 'residual': False, + 'batch_norm': batch_norm, + 'dropout': dropout + } + if i ==0: + residue_to_surface_conv_layers.append(TensorProductConvLayer(** { + 'in_irreps': f'{ns}x0e + {nv}x1o + {nv}x1e + {ns}x0o', + 'sh_irreps': self.sh_irreps, + 'out_irreps': in_irreps, + 'n_edge_features': 3 * ns, + 'hidden_features': 3 * ns, + 'residual': False, + 'batch_norm': batch_norm, + 'dropout': dropout + })) + rec_conv_layers.append(TensorProductConvLayer(** { + 'in_irreps': in_irreps, + 'sh_irreps': self.sh_irreps, + 'out_irreps': f'{ns}x0e + {nv}x1o + {nv}x1e + {ns}x0o', + 'n_edge_features': 3 * ns, + 'hidden_features': 3 * ns, + 'residual': False, + 'batch_norm': batch_norm, + 'dropout': dropout + })) + lig_layer = TensorProductConvLayer(**parameters) + lig_conv_layers.append(lig_layer) + + + if i != num_conv_layers - 1: + surface_layer = TensorProductConvLayer(**parameters) + surface_conv_layers.append(surface_layer) + + self.residue_to_surface_conv_layers = nn.ModuleList(residue_to_surface_conv_layers) + self.surface_conv_layers = nn.ModuleList(surface_conv_layers) + self.lig_conv_layers = nn.ModuleList(lig_conv_layers) + + self.rec_conv_layers = nn.ModuleList(rec_conv_layers) + + + if self.mdn_mode: + # only mdn model without atom type and bond type predict + if self.num_conv_layers >=2: + mdn_hidden_dim = 4 * ns + else: + mdn_hidden_dim = 2 * ns + self.MLP = nn.Sequential(nn.Linear(mdn_hidden_dim, mdn_hidden_dim), nn.BatchNorm1d(mdn_hidden_dim), nn.ELU(), nn.Dropout(p= mdn_dropout)) + self.z_pi = nn.Linear(mdn_hidden_dim, n_gaussians) + self.z_sigma = nn.Linear(mdn_hidden_dim, n_gaussians) + self.z_mu = nn.Linear(mdn_hidden_dim, n_gaussians) + # ligand distance prediction + if self.args.ligand_distance_prediction: + self.ligand_MLP = nn.Sequential(nn.Linear(mdn_hidden_dim, mdn_hidden_dim), nn.BatchNorm1d(mdn_hidden_dim), nn.ELU(), nn.Dropout(p= mdn_dropout)) + self.ligand_z_pi = nn.Linear(mdn_hidden_dim, n_gaussians) + self.ligand_z_sigma = nn.Linear(mdn_hidden_dim, n_gaussians) + self.ligand_z_mu = nn.Linear(mdn_hidden_dim, n_gaussians) + if self.args.atom_type_prediction: + self.atom_types = nn.Sequential(nn.Linear(mdn_hidden_dim//2, 2*mdn_hidden_dim), nn.BatchNorm1d(2*mdn_hidden_dim), nn.ELU(), nn.Dropout(p= mdn_dropout),nn.Linear(2*mdn_hidden_dim, 119)) + if self.args.bond_type_prediction: + self.bond_types = nn.Sequential(nn.Linear(mdn_hidden_dim, 2*mdn_hidden_dim), nn.BatchNorm1d(2*mdn_hidden_dim), nn.ELU(), nn.Dropout(p= mdn_dropout),nn.Linear(2*mdn_hidden_dim, 4)) + if self.args.residue_type_prediction: + self.residue_types = nn.Sequential(nn.Linear(mdn_hidden_dim//2, 2*mdn_hidden_dim), nn.BatchNorm1d(2*mdn_hidden_dim), nn.ELU(), nn.Dropout(p= mdn_dropout),nn.Linear(2*mdn_hidden_dim, 38)) + + else: + # center of mass translation and rotation components + self.center_distance_expansion = GaussianSmearing(0.0, center_max_distance, distance_embed_dim) + self.center_edge_embedding = nn.Sequential( + nn.Linear(distance_embed_dim + sigma_embed_dim, ns), + nn.ReLU(), + nn.Dropout(dropout), + nn.Linear(ns, ns) + ) + + self.final_conv = TensorProductConvLayer( + in_irreps=self.lig_conv_layers[-1].out_irreps, + sh_irreps=self.sh_irreps, + out_irreps=f'2x1o + 2x1e', + n_edge_features=2 * ns, + residual=False, + dropout=dropout, + batch_norm=batch_norm + ) + self.tr_final_layer = nn.Sequential(nn.Linear(1 + sigma_embed_dim, ns),nn.Dropout(dropout), nn.ReLU(), nn.Linear(ns, 1)) + self.rot_final_layer = nn.Sequential(nn.Linear(1 + sigma_embed_dim, ns),nn.Dropout(dropout), nn.ReLU(), nn.Linear(ns, 1)) + + if not no_torsion: + # torsion angles components + self.final_edge_embedding = nn.Sequential( + nn.Linear(distance_embed_dim, ns), + nn.ReLU(), + nn.Dropout(dropout), + nn.Linear(ns, ns) + ) + self.final_tp_tor = o3.FullTensorProduct(self.sh_irreps, "2e") + self.tor_bond_conv = TensorProductConvLayer( + in_irreps=self.lig_conv_layers[-1].out_irreps, + sh_irreps=self.final_tp_tor.irreps_out, + out_irreps=f'{ns}x0o + {ns}x0e', + n_edge_features=3 * ns, + residual=False, + dropout=dropout, + batch_norm=batch_norm + ) + self.tor_final_layer = nn.Sequential( + nn.Linear(2 * ns, ns, bias=False), + nn.Tanh(), + nn.Dropout(dropout), + nn.Linear(ns, 1, bias=False) + ) + def forward(self, data): + + # build ligand graph + lig_node_attr, lig_edge_index, lig_edge_attr, lig_edge_sh = self.build_lig_conv_graph(data) + lig_src, lig_dst = lig_edge_index + lig_node_attr = self.lig_node_embedding(lig_node_attr) + lig_edge_attr = self.lig_edge_embedding(lig_edge_attr) + # build receptor graph + rec_node_attr, rec_edge_index, rec_edge_attr, rec_edge_sh = self.build_rec_conv_graph(data) + rec_src, rec_dst = rec_edge_index + rec_node_attr = self.rec_node_embedding(data['receptor'].x) + rec_edge_attr = self.rec_edge_embedding(rec_edge_attr) + # build surface graph + surface_node_attr,surface_edge_index, surface_edge_attr, surface_edge_sh = self.build_surface_conv_graph(data) + surface_src, surface_dst = surface_edge_index + surface_node_attr = self.surface_node_embedding(surface_node_attr) + surface_edge_attr = self.surface_edge_embedding(surface_edge_attr) + + # update receptor embedding and then update embedding to surface + rec_edge_attr_ = torch.cat([rec_edge_attr, rec_node_attr[rec_src, :self.ns], rec_node_attr[rec_dst, :self.ns]], -1) + rec_intra_update = self.rec_conv_layers[0](rec_node_attr, rec_edge_index, rec_edge_attr_, rec_edge_sh) + rec_node_attr = F.pad(rec_node_attr, (0, rec_intra_update.shape[-1] - rec_node_attr.shape[-1])) + rec_node_attr = rec_node_attr + rec_intra_update + + + # surface ,residue cross graph builld this info will use one shot + surface_rec_cross_edge_index, surface_rec_cross_edge_attr, surface_rec_cross_edge_sh = self.build_surface_rec_cross_conv_graph(data) + surface_rec_cross_rec, surface_rec_cross_surface = surface_rec_cross_edge_index + surface_rec_cross_edge_attr = self.surface_rec_cross_edge_embedding( surface_rec_cross_edge_attr) + + residue_to_surface_edge_attr_ = torch.cat([surface_rec_cross_edge_attr, rec_node_attr[ surface_rec_cross_rec, :self.ns], surface_node_attr[surface_rec_cross_surface, :self.ns]], -1) + # just one layer for feature update ,maybe can add more layers? + surface_inter_residue_update = self.residue_to_surface_conv_layers[0](rec_node_attr, torch.flip(surface_rec_cross_edge_index,dims = [0]), residue_to_surface_edge_attr_, surface_rec_cross_edge_sh, + out_nodes=surface_node_attr.shape[0]) + surface_node_attr = F.pad(surface_node_attr, (0, surface_inter_residue_update.shape[-1] - surface_node_attr.shape[-1])) + surface_node_attr = surface_node_attr + surface_inter_residue_update + + + for l in range(len(self.lig_conv_layers)): + # intra graph message passing + lig_edge_attr_ = torch.cat([lig_edge_attr, lig_node_attr[lig_src, :self.ns], lig_node_attr[lig_dst, :self.ns]], -1) + lig_intra_update = self.lig_conv_layers[l](lig_node_attr, lig_edge_index, lig_edge_attr_, lig_edge_sh) + if l != len(self.lig_conv_layers) - 1: + surface_edge_attr_ = torch.cat([surface_edge_attr, surface_node_attr[surface_src, :self.ns], surface_node_attr[surface_dst, :self.ns]], -1) + surface_intra_update = self.surface_conv_layers[l](surface_node_attr, surface_edge_index, surface_edge_attr_, surface_edge_sh) + # padding original features + lig_node_attr = F.pad(lig_node_attr, (0, lig_intra_update.shape[-1] - lig_node_attr.shape[-1])) + # update features with residual updates + lig_node_attr = lig_node_attr + lig_intra_update #+ lig_inter_update + + if l != len(self.lig_conv_layers) - 1: + surface_node_attr = F.pad(surface_node_attr, (0, surface_intra_update.shape[-1] - surface_node_attr.shape[-1])) + surface_node_attr = surface_node_attr + surface_intra_update + # print('after pad',lig_node_attr.shape,rec_node_attr.shape) + if self.mdn_mode: + scalar_lig_attr = torch.cat([lig_node_attr[:,:self.ns],lig_node_attr[:,-self.ns:] ], dim=1) if self.num_conv_layers >= 3 else lig_node_attr[:,:self.ns] + scalar_rec_attr = torch.cat([surface_node_attr[:,:self.ns],surface_node_attr[:,-self.ns:] ], dim=1) if self.num_conv_layers >= 3 else surface_node_attr[:,:self.ns] + h_l_x, l_mask = to_dense_batch(scalar_lig_attr, data['ligand'].batch, fill_value=0) + h_t_x, t_mask = to_dense_batch(scalar_rec_attr, data['surface'].batch, fill_value=0) + h_l_pos, _ = to_dense_batch(data['ligand'].pos, data['ligand'].batch, fill_value=0) + h_t_pos, _ = to_dense_batch(data['surface'].pos, data['surface'].batch, fill_value=0) + # aeesrtEncountered unequal batch-sizes + assert h_l_x.size(0) == h_t_x.size(0), 'Encountered unequal batch-sizes' + (B, N_l, C_out), N_t = h_l_x.size(), h_t_x.size(1) + h_l_x = h_l_x.unsqueeze(-2) + h_l_x = h_l_x.repeat(1, 1, N_t, 1) # [B, N_l, N_t, C_out] + h_t_x = h_t_x.unsqueeze(-3) + h_t_x = h_t_x.repeat(1, N_l, 1, 1) # [B, N_l, N_t, C_out] + ######## + C = torch.cat((h_l_x, h_t_x), -1) + self.C_mask = C_mask = l_mask.view(B, N_l, 1) & t_mask.view(B, 1, N_t) + self.C = C = C[C_mask] + C = self.MLP(C) + # Get batch indexes for ligand-target combined features + C_batch = torch.tensor(range(B)).unsqueeze(-1).unsqueeze(-1).to(self.device) + C_batch = C_batch.repeat(1, N_l, N_t)[C_mask]#.to(self.device) + # Outputs interactions predictions + pi = F.softmax(self.z_pi(C), -1) + sigma = F.elu(self.z_sigma(C))+1.1 + mu = F.elu(self.z_mu(C))+1 + dist = compute_euclidean_distances_matrix(h_l_pos, h_t_pos)[C_mask] + mdn_loss_interaction = mdn_loss_fn(pi, sigma, mu, dist.unsqueeze(1).detach(),dist_threhold=self.args.mdn_dist_threshold_train if self.args.mdn_dist_threshold_train is not None else 7.0) + + if self.args.ligand_distance_prediction: + # output for ligand distance predictions + h_l_x, l_mask = to_dense_batch(scalar_lig_attr, data['ligand'].batch, fill_value=0) + h_l = h_l_x.unsqueeze(-2) + h_l = h_l.repeat(1, 1, N_l, 1) # [B, N_l, N_t, C_out] + h_t_x = h_l_x.unsqueeze(-3) + h_t_x = h_t_x.repeat(1, N_l, 1, 1) # [B, N_l, N_t, C_out] + C_ligand = torch.cat((h_l, h_t_x), -1) + C_mask_ligand = l_mask.view(B, N_l, 1) & l_mask.view(B, 1, N_l) + + sample = 1-torch.eye(N_l).to(self.device) + sample = sample.unsqueeze(0) + C_mask_ligand = C_mask_ligand*sample.repeat(B, 1, 1).bool() + + self.C_ligand = C_ligand = C_ligand[C_mask_ligand] + C_ligand = self.ligand_MLP(C_ligand) + + pi_ligand = F.softmax(self.ligand_z_pi(C_ligand), -1) + sigma_ligand = F.elu(self.ligand_z_sigma(C_ligand))+1.1 + mu_ligand = F.elu(self.ligand_z_mu(C_ligand))+1 + dist_ligand = compute_euclidean_distances_matrix(h_l_pos, h_l_pos)[C_mask_ligand] + mdn_loss_ligand = mdn_loss_fn(pi_ligand, sigma_ligand, mu_ligand, dist_ligand.unsqueeze(1).detach(),dist_threhold=self.args.mdn_dist_threshold_train if self.args.mdn_dist_threshold_train is not None else 7.0) + else: + mdn_loss_ligand = mdn_loss_interaction*0.0 + if self.args.atom_type_prediction: + ####### node type predictions + # ligand atom types 119 + atom_types_label = data['ligand'].x[:,0] + atom_types_pred = self.atom_types(scalar_lig_attr) + # classification loss + atom_types_loss = F.cross_entropy(atom_types_pred, atom_types_label) + else: + atom_types_loss = mdn_loss_interaction*0.0 + if self.args.bond_type_prediction: + # bond types 4 + bond_types_label = torch.argmax(data['ligand', 'lig_bond', 'ligand'].edge_attr[:,:4], dim=-1, keepdim=False) + bond_types_pred = self.bond_types(torch.cat([scalar_lig_attr[data['ligand', 'ligand'].edge_index[0]], scalar_lig_attr[data['ligand', 'ligand'].edge_index[1]]], axis=1)) + # # classification loss + bond_types_loss = F.cross_entropy(bond_types_pred, bond_types_label) + # print('bond_types_loss',bond_types_loss) + else: + bond_types_loss = mdn_loss_interaction*0.0 + if self.args.residue_type_prediction: + # residue types 38 + residue_types_label = data['receptor'].x[:,0].long() + residue_types_pred = self.residue_types(scalar_rec_attr) + residue_types_loss = F.cross_entropy(residue_types_pred, residue_types_label) + else: + residue_types_loss = mdn_loss_interaction*0.0 + if self.training: + if torch.isnan(mdn_loss_interaction + mdn_loss_ligand + atom_types_loss + bond_types_loss + residue_types_loss): + print(mdn_loss_interaction , mdn_loss_ligand , atom_types_loss , bond_types_loss , residue_types_loss) + return mdn_loss_interaction , mdn_loss_ligand , atom_types_loss , bond_types_loss , residue_types_loss + + else: + # probx = 0.0 + # for dist in dists_list: + prob = calculate_probablity(pi, sigma, mu, dist.unsqueeze(1).detach(),dist_threhold=self.args.mdn_dist_threshold_test if self.args.mdn_dist_threshold_test is not None else 5.0) + probx = scatter_add(prob,C_batch, dim=0, dim_size=B) + return mdn_loss_interaction , mdn_loss_ligand , atom_types_loss , bond_types_loss , residue_types_loss,probx + def build_lig_conv_graph(self, data): + + # compute edges + radius_edges = radius_graph(data['ligand'].pos, self.lig_max_radius, data['ligand'].batch) + edge_index = torch.cat([data['ligand', 'ligand'].edge_index, radius_edges], 1).long() + edge_attr = torch.cat([ + data['ligand', 'ligand'].edge_attr, + torch.zeros(radius_edges.shape[-1], self.in_lig_edge_features, device=data['ligand'].x.device) + ], 0) + # compute initial features + + edge_attr = edge_attr#torch.cat([edge_attr, edge_sigma_emb], 1) + node_attr = data['ligand'].x#torch.cat([data['ligand'].x, data['ligand'].node_sigma_emb], 1) + src, dst = edge_index + edge_vec = data['ligand'].pos[dst.long()] - data['ligand'].pos[src.long()] + # + edge_length_emb = self.lig_distance_expansion(edge_vec.norm(dim=-1)) + edge_attr = torch.cat([edge_attr, edge_length_emb], 1) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + return node_attr, edge_index, edge_attr, edge_sh + def build_rec_conv_graph(self, data): + # builds the receptor initial node and edge embeddings + + node_attr = data['receptor'].x#torch.cat([data['receptor'].x, data['receptor'].node_sigma_emb], 1) + # this assumes the edges were already created in preprocessing since protein's structure is fixed + edge_index = data['receptor', 'receptor'].edge_index + src, dst = edge_index + edge_vec = data['receptor'].pos[dst.long()] - data['receptor'].pos[src.long()] + edge_length_emb = self.rec_distance_expansion(edge_vec.norm(dim=-1)) + # edge_sigma_emb = data['receptor'].node_sigma_emb[edge_index[0].long()] + + edge_attr =torch.cat([data['receptor', 'rec_contact', 'receptor'].edge_attr, edge_length_emb], 1).float() + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + return node_attr, edge_index, edge_attr, edge_sh + def build_cross_conv_graph(self, data, cross_distance_cutoff): + # builds the cross edges between ligand and receptor + if torch.is_tensor(cross_distance_cutoff): + # different cutoff for every graph (depends on the diffusion time) + edge_index = radius(data['receptor'].pos / cross_distance_cutoff[data['receptor'].batch], + data['ligand'].pos / cross_distance_cutoff[data['ligand'].batch], 1, + data['receptor'].batch, data['ligand'].batch, max_num_neighbors=30) + else: + edge_index = radius(data['receptor'].pos, data['ligand'].pos, cross_distance_cutoff, + data['receptor'].batch, data['ligand'].batch, max_num_neighbors=30) + src, dst = edge_index + edge_vec = data['receptor'].pos[dst.long()] - data['ligand'].pos[src.long()] + edge_length_emb = self.cross_distance_expansion(edge_vec.norm(dim=-1)) + # edge_sigma_emb = data['ligand'].node_sigma_emb[src.long()] + edge_attr = edge_length_emb + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + return edge_index, edge_attr, edge_sh + def build_center_conv_graph(self, data): + # builds the filter and edges for the convolution generating translational and rotational scores + edge_index = torch.cat([data['ligand'].batch.unsqueeze(0), torch.arange(len(data['ligand'].batch)).to(data['ligand'].x.device).unsqueeze(0)], dim=0) + + center_pos, count = torch.zeros((data.num_graphs, 3)).to(data['ligand'].x.device), torch.zeros((data.num_graphs, 3)).to(data['ligand'].x.device) + center_pos.index_add_(0, index=data['ligand'].batch, source=data['ligand'].pos) + center_pos = center_pos / torch.bincount(data['ligand'].batch).unsqueeze(1) + + edge_vec = data['ligand'].pos[edge_index[1]] - center_pos[edge_index[0]] + edge_attr = self.center_distance_expansion(edge_vec.norm(dim=-1)) + edge_sigma_emb = data['ligand'].node_sigma_emb[edge_index[1].long()] + edge_attr = torch.cat([edge_attr, edge_sigma_emb], 1) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + return edge_index, edge_attr, edge_sh + + def build_bond_conv_graph(self, data): + # builds the graph for the convolution between the center of the rotatable bonds and the neighbouring nodes + bonds = data['ligand', 'ligand'].edge_index[:, data['ligand'].edge_mask].long() + bond_pos = (data['ligand'].pos[bonds[0]] + data['ligand'].pos[bonds[1]]) / 2 + bond_batch = data['ligand'].batch[bonds[0]] + edge_index = radius(data['ligand'].pos, bond_pos, self.lig_max_radius, batch_x=data['ligand'].batch, batch_y=bond_batch) + edge_vec = data['ligand'].pos[edge_index[1]] - bond_pos[edge_index[0]] + edge_attr = self.lig_distance_expansion(edge_vec.norm(dim=-1)) + edge_attr = self.final_edge_embedding(edge_attr) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + return bonds, edge_index, edge_attr, edge_sh + def build_surface_conv_graph(self, data): + node_attr = torch.nan_to_num(data['surface'].x) + # this assumes the edges were already created in preprocessing since protein's structure is fixed + edge_index = data['surface','surface_edge','surface'].edge_index + src, dst = edge_index + edge_vec = data['surface'].pos[dst.long()] - data['surface'].pos[src.long()] + edge_length_emb = self.surface_distance_expansion(edge_vec.norm(dim=-1)) + # edge_sigma_emb = data['surface'].node_sigma_emb[edge_index[0].long()] + edge_attr = torch.cat([data['surface','surface_edge','surface'].edge_attr, edge_length_emb], 1).float() + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + return node_attr, edge_index, edge_attr, edge_sh + + def build_surface_rec_cross_conv_graph(self, data, cross_distance_cutoff = 15): + edge_index = radius(data['surface'].pos, data['receptor'].pos, cross_distance_cutoff, + data['surface'].batch, data['receptor'].batch, max_num_neighbors=30) + src, dst = edge_index + edge_vec = data['surface'].pos[dst.long()] - data['receptor'].pos[src.long()] + + edge_length_emb = self.cross_distance_expansion(edge_vec.norm(dim=-1)) + # edge_sigma_emb = data['receptor'].node_sigma_emb[src.long()] + edge_attr = edge_length_emb#torch.cat([edge_sigma_emb, edge_length_emb], 1) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + return edge_index, edge_attr, edge_sh +class GaussianSmearing(torch.nn.Module): + # used to embed the edge distances + def __init__(self, start=0.0, stop=5.0, num_gaussians=50): + super().__init__() + offset = torch.linspace(start, stop, num_gaussians) + self.coeff = -0.5 / (offset[1] - offset[0]).item() ** 2 + self.register_buffer('offset', offset) + + def forward(self, dist): + dist = dist.view(-1, 1) - self.offset.view(1, -1) + return torch.exp(self.coeff * torch.pow(dist, 2)) diff --git a/model/models/surface_score_model_v3.py b/model/models/surface_score_model_v3.py new file mode 100644 index 0000000000000000000000000000000000000000..ff17bd1005824c5480092708f4d1c777e2db8883 --- /dev/null +++ b/model/models/surface_score_model_v3.py @@ -0,0 +1,554 @@ +import math + +from e3nn import o3 +import torch +from torch import nn +from torch.nn import functional as F +from torch_cluster import radius, radius_graph +from torch_scatter import scatter, scatter_mean +import numpy as np +from e3nn.nn import BatchNorm +from utils import so3, torus +from datasets.process_mols import lig_feature_dims, rec_residue_feature_dims + +# to use a graph to make massage passing ,between surface and residue,and then just use surface to update! +# compare with version 2 , this version use more layers to update surface nodes + +class AtomEncoder(torch.nn.Module): + def __init__(self, emb_dim, feature_dims, sigma_embed_dim, lm_embedding_type= None): + # first element of feature_dims tuple is a list with the lenght of each categorical feature and the second is the number of scalar features + super(AtomEncoder, self).__init__() + self.atom_embedding_list = torch.nn.ModuleList() + self.num_categorical_features = len(feature_dims[0]) + self.num_scalar_features = feature_dims[1] + sigma_embed_dim + self.lm_embedding_type = lm_embedding_type + for i, dim in enumerate(feature_dims[0]): + emb = torch.nn.Embedding(dim, emb_dim) + torch.nn.init.xavier_uniform_(emb.weight.data) + self.atom_embedding_list.append(emb) + + if self.num_scalar_features > 0: + self.linear = torch.nn.Linear(self.num_scalar_features, emb_dim) + if self.lm_embedding_type is not None: + if self.lm_embedding_type == 'esm': + self.lm_embedding_dim = 1280 + else: raise ValueError('LM Embedding type was not correctly determined. LM embedding type: ', self.lm_embedding_type) + self.lm_embedding_layer = torch.nn.Linear(self.lm_embedding_dim + emb_dim, emb_dim) + def forward(self, x): + x_embedding = 0 + if self.lm_embedding_type is not None: + assert x.shape[1] == self.num_categorical_features + self.num_scalar_features + self.lm_embedding_dim + else: + assert x.shape[1] == self.num_categorical_features + self.num_scalar_features + for i in range(self.num_categorical_features): + x_embedding += self.atom_embedding_list[i](x[:, i].long()) + + if self.num_scalar_features > 0: + x_embedding += self.linear(x[:, self.num_categorical_features:self.num_categorical_features + self.num_scalar_features]) + if self.lm_embedding_type is not None: + x_embedding = self.lm_embedding_layer(torch.cat([x_embedding, x[:, -self.lm_embedding_dim:]], axis=1)) + return x_embedding + + +class TensorProductConvLayer(torch.nn.Module): + def __init__(self, in_irreps, sh_irreps, out_irreps, n_edge_features, residual=True, batch_norm=True, dropout=0.0, + hidden_features=None): + super(TensorProductConvLayer, self).__init__() + self.in_irreps = in_irreps + self.out_irreps = out_irreps + self.sh_irreps = sh_irreps + self.residual = residual + if hidden_features is None: + hidden_features = n_edge_features + + self.tp = tp = o3.FullyConnectedTensorProduct(in_irreps, sh_irreps, out_irreps, shared_weights=False) + + self.fc = nn.Sequential( + nn.Linear(n_edge_features, hidden_features), + nn.ReLU(), + nn.Dropout(dropout), + nn.Linear(hidden_features, tp.weight_numel) + ) + self.batch_norm = BatchNorm(out_irreps) if batch_norm else None + + def forward(self, node_attr, edge_index, edge_attr, edge_sh, out_nodes=None, reduce='mean'): + + edge_src, edge_dst = edge_index + tp = self.tp(node_attr[edge_dst], edge_sh, self.fc(edge_attr)) + + out_nodes = out_nodes or node_attr.shape[0] + out = scatter(tp, edge_src, dim=0, dim_size=out_nodes, reduce=reduce) + + if self.residual: + padded = F.pad(node_attr, (0, out.shape[-1] - node_attr.shape[-1])) + out = out + padded + + if self.batch_norm: + + out = self.batch_norm(out) + return out + + +class TensorProductScoreModel(torch.nn.Module): + def __init__(self, t_to_sigma, device, timestep_emb_func, in_lig_edge_features=10,in_rec_edge_features = 5, sigma_embed_dim=32, sh_lmax=2, + ns=16, nv=4, num_conv_layers=2, lig_max_radius=5, rec_max_radius=30, cross_max_distance=250, + center_max_distance=30, distance_embed_dim=32, cross_distance_embed_dim=32, no_torsion=False, + scale_by_sigma=True, use_second_order_repr=False, batch_norm=True, + dynamic_max_cross=False, dropout=0.0, lm_embedding_type=None, confidence_mode=False, + confidence_dropout=0, confidence_no_batchnorm=False, num_confidence_outputs=1): + super(TensorProductScoreModel, self).__init__() + self.t_to_sigma = t_to_sigma + self.in_lig_edge_features = in_lig_edge_features + self.sigma_embed_dim = sigma_embed_dim + self.lig_max_radius = lig_max_radius + self.rec_max_radius = rec_max_radius + self.cross_max_distance = cross_max_distance + self.dynamic_max_cross = dynamic_max_cross + self.center_max_distance = center_max_distance + self.distance_embed_dim = distance_embed_dim + self.cross_distance_embed_dim = cross_distance_embed_dim + self.sh_irreps = o3.Irreps.spherical_harmonics(lmax=sh_lmax) + self.ns, self.nv = ns, nv + self.scale_by_sigma = scale_by_sigma + self.device = device + self.no_torsion = no_torsion + self.timestep_emb_func = timestep_emb_func + self.confidence_mode = confidence_mode + self.num_conv_layers = num_conv_layers + + self.lig_node_embedding = AtomEncoder(emb_dim=ns, feature_dims=lig_feature_dims, sigma_embed_dim=sigma_embed_dim) + self.lig_edge_embedding = nn.Sequential(nn.Linear(in_lig_edge_features + sigma_embed_dim + distance_embed_dim, ns),nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + self.rec_node_embedding = AtomEncoder(emb_dim=ns, feature_dims=rec_residue_feature_dims, sigma_embed_dim=0, lm_embedding_type=lm_embedding_type) + self.rec_edge_embedding = nn.Sequential(nn.Linear(in_rec_edge_features + distance_embed_dim, ns), nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + # surface embeddings + self.surface_node_embedding = AtomEncoder(emb_dim=ns, feature_dims=[[],4], sigma_embed_dim=sigma_embed_dim) + self.surface_edge_embedding = nn.Sequential(nn.Linear(3 + sigma_embed_dim + distance_embed_dim, ns), nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + self.cross_edge_embedding = nn.Sequential(nn.Linear(sigma_embed_dim + cross_distance_embed_dim, ns), nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + self.surface_rec_cross_edge_embedding = nn.Sequential(nn.Linear(cross_distance_embed_dim, ns), nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + self.lig_distance_expansion = GaussianSmearing(0.0, lig_max_radius, distance_embed_dim) + self.rec_distance_expansion = GaussianSmearing(0.0, rec_max_radius, distance_embed_dim) + self.surface_distance_expansion = GaussianSmearing(0.0, rec_max_radius, distance_embed_dim) + + self.cross_distance_expansion = GaussianSmearing(0.0, cross_max_distance, cross_distance_embed_dim) + + if use_second_order_repr: + irrep_seq = [ + f'{ns}x0e', + f'{ns}x0e + {nv}x1o + {nv}x2e', + f'{ns}x0e + {nv}x1o + {nv}x2e + {nv}x1e + {nv}x2o', + f'{ns}x0e + {nv}x1o + {nv}x2e + {nv}x1e + {nv}x2o + {ns}x0o' + ] + else: + irrep_seq = [ + f'{ns}x0e', + f'{ns}x0e + {nv}x1o', + f'{ns}x0e + {nv}x1o + {nv}x1e', + f'{ns}x0e + {nv}x1o + {nv}x1e + {ns}x0o' + ] + lig_conv_layers= [] + # surface modules + surface_conv_layers,lig_to_surface_conv_layers, surface_to_lig_conv_layers = [], [],[] + residue_to_surface_conv_layers = [] + rec_conv_layers = [] + for i in range(num_conv_layers): + in_irreps = irrep_seq[min(i, len(irrep_seq) - 1)] + out_irreps = irrep_seq[min(i + 1, len(irrep_seq) - 1)] + parameters = { + 'in_irreps': in_irreps, + 'sh_irreps': self.sh_irreps, + 'out_irreps': out_irreps, + 'n_edge_features': 3 * ns, + 'hidden_features': 3 * ns, + 'residual': False, + 'batch_norm': batch_norm, + 'dropout': dropout + } + if i ==0: + residue_to_surface_conv_layers.append(TensorProductConvLayer(** { + 'in_irreps': f'{ns}x0e + {nv}x1o + {nv}x1e + {ns}x0o', + 'sh_irreps': self.sh_irreps, + 'out_irreps': in_irreps, + 'n_edge_features': 3 * ns, + 'hidden_features': 3 * ns, + 'residual': False, + 'batch_norm': batch_norm, + 'dropout': dropout + })) + rec_conv_layers.append(TensorProductConvLayer(** { + 'in_irreps': in_irreps, + 'sh_irreps': self.sh_irreps, + 'out_irreps': f'{ns}x0e + {nv}x1o + {nv}x1e + {ns}x0o', + 'n_edge_features': 3 * ns, + 'hidden_features': 3 * ns, + 'residual': False, + 'batch_norm': batch_norm, + 'dropout': dropout + })) + + lig_layer = TensorProductConvLayer(**parameters) + lig_conv_layers.append(lig_layer) + + if i != num_conv_layers - 1: + + # surface layers + surface_layer = TensorProductConvLayer(**parameters) + surface_conv_layers.append(surface_layer) + lig_to_surface_layer = TensorProductConvLayer(**parameters) + lig_to_surface_conv_layers.append(lig_to_surface_layer) + + + # surface layers + surface_to_lig_layer = TensorProductConvLayer(**parameters) + surface_to_lig_conv_layers.append(surface_to_lig_layer) + + self.lig_conv_layers = nn.ModuleList(lig_conv_layers) + self.rec_conv_layers = nn.ModuleList(rec_conv_layers) + + # surface cross residue layer + self.residue_to_surface_conv_layers = nn.ModuleList(residue_to_surface_conv_layers) + # surface layers + self.surface_conv_layers = nn.ModuleList(surface_conv_layers) + self.lig_to_surface_conv_layers = nn.ModuleList(lig_to_surface_conv_layers) + self.surface_to_lig_conv_layers = nn.ModuleList(surface_to_lig_conv_layers) + + if self.confidence_mode: + self.confidence_predictor = nn.Sequential( + nn.Linear(2*self.ns if num_conv_layers >= 3 else self.ns,ns), + nn.BatchNorm1d(ns) if not confidence_no_batchnorm else nn.Identity(), + nn.ReLU(), + nn.Dropout(confidence_dropout), + nn.Linear(ns, ns), + nn.BatchNorm1d(ns) if not confidence_no_batchnorm else nn.Identity(), + nn.ReLU(), + nn.Dropout(confidence_dropout), + nn.Linear(ns, num_confidence_outputs) + ) + else: + # center of mass translation and rotation components + self.center_distance_expansion = GaussianSmearing(0.0, center_max_distance, distance_embed_dim) + self.center_edge_embedding = nn.Sequential( + nn.Linear(distance_embed_dim + sigma_embed_dim, ns), + nn.ReLU(), + nn.Dropout(dropout), + nn.Linear(ns, ns) + ) + self.final_conv = TensorProductConvLayer( + in_irreps=self.lig_conv_layers[-1].out_irreps, + sh_irreps=self.sh_irreps, + out_irreps=f'2x1o + 2x1e', + n_edge_features=2 * ns, + residual=False, + dropout=dropout, + batch_norm=batch_norm + ) + self.tr_final_layer = nn.Sequential(nn.Linear(1 + sigma_embed_dim, ns),nn.Dropout(dropout), nn.ReLU(), nn.Linear(ns, 1)) + self.rot_final_layer = nn.Sequential(nn.Linear(1 + sigma_embed_dim, ns),nn.Dropout(dropout), nn.ReLU(), nn.Linear(ns, 1)) + + if not no_torsion: + # torsion angles components + self.final_edge_embedding = nn.Sequential( + nn.Linear(distance_embed_dim, ns), + nn.ReLU(), + nn.Dropout(dropout), + nn.Linear(ns, ns) + ) + self.final_tp_tor = o3.FullTensorProduct(self.sh_irreps, "2e") + self.tor_bond_conv = TensorProductConvLayer( + in_irreps=self.lig_conv_layers[-1].out_irreps, + sh_irreps=self.final_tp_tor.irreps_out, + out_irreps=f'{ns}x0o + {ns}x0e', + n_edge_features=3 * ns, + residual=False, + dropout=dropout, + batch_norm=batch_norm + ) + self.tor_final_layer = nn.Sequential( + nn.Linear(2 * ns, ns, bias=False), + nn.Tanh(), + nn.Dropout(dropout), + nn.Linear(ns, 1, bias=False) + ) + def forward(self, data): + if not self.confidence_mode: + tr_sigma, rot_sigma, tor_sigma = self.t_to_sigma(*[data.complex_t[noise_type] for noise_type in ['tr', 'rot', 'tor']]) + else: + tr_sigma, rot_sigma, tor_sigma = [data.complex_t[noise_type] for noise_type in ['tr', 'rot', 'tor']] + + # build ligand graph + lig_node_attr, lig_edge_index, lig_edge_attr, lig_edge_sh = self.build_lig_conv_graph(data) + lig_src, lig_dst = lig_edge_index + lig_node_attr = self.lig_node_embedding(lig_node_attr) + lig_edge_attr = self.lig_edge_embedding(lig_edge_attr) + # build receptor graph + rec_node_attr, rec_edge_index, rec_edge_attr, rec_edge_sh = self.build_rec_conv_graph(data) + rec_src, rec_dst = rec_edge_index + rec_node_attr = self.rec_node_embedding(rec_node_attr) + rec_edge_attr = self.rec_edge_embedding(rec_edge_attr) + # build surface graph + surface_node_attr,surface_edge_index, surface_edge_attr, surface_edge_sh = self.build_surface_conv_graph(data) + surface_src, surface_dst = surface_edge_index + surface_node_attr = self.surface_node_embedding(surface_node_attr) + surface_edge_attr = self.surface_edge_embedding(surface_edge_attr) + # use a layer to get residue feature to surface nodes + # then drop residus nodes + # build cross graph + if self.dynamic_max_cross: + # this distance may can be changed for given pocket + cross_cutoff = (tr_sigma * 3 + 10).unsqueeze(1) + else: + cross_cutoff = self.cross_max_distance + + # surface cross graph build + surface_cross_edge_index, surface_cross_edge_attr, surface_cross_edge_sh = self.build_surface_cross_conv_graph(data, cross_cutoff) + surface_cross_lig, surface_cross_rec = surface_cross_edge_index + surface_cross_edge_attr = self.cross_edge_embedding(surface_cross_edge_attr) + + # surface ,residue cross graph builld this info will use one shot + surface_rec_cross_edge_index, surface_rec_cross_edge_attr, surface_rec_cross_edge_sh = self.build_surface_rec_cross_conv_graph(data) + surface_rec_cross_rec, surface_rec_cross_surface = surface_rec_cross_edge_index + surface_rec_cross_edge_attr = self.surface_rec_cross_edge_embedding( surface_rec_cross_edge_attr) + + residue_to_surface_edge_attr_ = torch.cat([surface_rec_cross_edge_attr, rec_node_attr[ surface_rec_cross_rec, :self.ns], surface_node_attr[surface_rec_cross_surface, :self.ns]], -1) + + # update receptor embedding and then update embedding to surface + rec_edge_attr_ = torch.cat([rec_edge_attr, rec_node_attr[rec_src, :self.ns], rec_node_attr[rec_dst, :self.ns]], -1) + rec_intra_update = self.rec_conv_layers[0](rec_node_attr, rec_edge_index, rec_edge_attr_, rec_edge_sh) + rec_node_attr = F.pad(rec_node_attr, (0, rec_intra_update.shape[-1] - rec_node_attr.shape[-1])) + rec_node_attr = rec_node_attr + rec_intra_update + + # just one layer for feature update ,maybe can add more layers? + surface_inter_residue_update = self.residue_to_surface_conv_layers[0](rec_node_attr, torch.flip(surface_rec_cross_edge_index,dims = [0]), residue_to_surface_edge_attr_, surface_rec_cross_edge_sh, + out_nodes=surface_node_attr.shape[0]) + + surface_node_attr = F.pad(surface_node_attr, (0, surface_inter_residue_update.shape[-1] - surface_node_attr.shape[-1])) + surface_node_attr = surface_node_attr + surface_inter_residue_update + + for l in range(len(self.lig_conv_layers)): + + # intra graph message passing + lig_edge_attr_ = torch.cat([lig_edge_attr, lig_node_attr[lig_src, :self.ns], lig_node_attr[lig_dst, :self.ns]], -1) + lig_intra_update = self.lig_conv_layers[l](lig_node_attr, lig_edge_index, lig_edge_attr_, lig_edge_sh) + + + # surface inter graph message passing + surface_to_lig_edge_attr_ = torch.cat([surface_cross_edge_attr, lig_node_attr[surface_cross_lig, :self.ns], surface_node_attr[surface_cross_rec, :self.ns]], -1) + surface_lig_inter_update = self.surface_to_lig_conv_layers[l](surface_node_attr, surface_cross_edge_index, surface_to_lig_edge_attr_, surface_cross_edge_sh, + out_nodes=lig_node_attr.shape[0]) + + if l != len(self.lig_conv_layers) - 1: + + # surface intra graph message passing + surface_edge_attr_ = torch.cat([surface_edge_attr, surface_node_attr[surface_src, :self.ns], surface_node_attr[surface_dst, :self.ns]], -1) + surface_intra_update = self.surface_conv_layers[l](surface_node_attr, surface_edge_index, surface_edge_attr_, surface_edge_sh) + + # lig to surface inter graph message passing + lig_to_surface_edge_attr_ = torch.cat([surface_cross_edge_attr, lig_node_attr[surface_cross_lig, :self.ns],surface_node_attr[surface_cross_rec, :self.ns]], -1) + + surface_inter_update = self.lig_to_surface_conv_layers[l](lig_node_attr, torch.flip(surface_cross_edge_index, dims=[0]), lig_to_surface_edge_attr_, surface_cross_edge_sh, + out_nodes=surface_node_attr.shape[0]) + # print(lig_node_attr.shape, torch.flip(surface_cross_edge_index, dims=[0]).shape, lig_to_surface_edge_attr_.shape, surface_cross_edge_sh.shape, + # surface_node_attr.shape[0]) + + # padding original features + lig_node_attr = F.pad(lig_node_attr, (0, lig_intra_update.shape[-1] - lig_node_attr.shape[-1])) + # update features with residual updates + lig_node_attr = lig_node_attr + lig_intra_update + surface_lig_inter_update + if l != len(self.lig_conv_layers) - 1: + + # surface update + surface_node_attr = F.pad(surface_node_attr, (0, surface_intra_update.shape[-1] - surface_node_attr.shape[-1])) + surface_node_attr = surface_node_attr + surface_intra_update + surface_inter_update + + # compute confidence score + if self.confidence_mode: + scalar_lig_attr = torch.cat([lig_node_attr[:,:self.ns],lig_node_attr[:,-self.ns:] ], dim=1) if self.num_conv_layers >= 3 else lig_node_attr[:,:self.ns] + confidence = self.confidence_predictor(scatter_mean(scalar_lig_attr, data['ligand'].batch, dim=0)).squeeze(dim=-1) + return confidence + + # compute translational and rotational score vectors + center_edge_index, center_edge_attr, center_edge_sh = self.build_center_conv_graph(data) + center_edge_attr = self.center_edge_embedding(center_edge_attr) + center_edge_attr = torch.cat([center_edge_attr, lig_node_attr[center_edge_index[1], :self.ns]], -1) + # print(lig_node_attr, center_edge_index, center_edge_attr, center_edge_sh,data.num_graphs) + global_pred = self.final_conv(lig_node_attr, center_edge_index, center_edge_attr, center_edge_sh, out_nodes=data.num_graphs) + + tr_pred = global_pred[:, :3] + global_pred[:, 6:9] + rot_pred = global_pred[:, 3:6] + global_pred[:, 9:] + data.graph_sigma_emb = self.timestep_emb_func(data.complex_t['tr']) + + # fix the magnitude of translational and rotational score vectors + tr_norm = torch.linalg.vector_norm(tr_pred, dim=1).unsqueeze(1) + tr_pred = tr_pred / tr_norm * self.tr_final_layer(torch.cat([tr_norm, data.graph_sigma_emb], dim=1)) + rot_norm = torch.linalg.vector_norm(rot_pred, dim=1).unsqueeze(1) + rot_pred = rot_pred / rot_norm * self.rot_final_layer(torch.cat([rot_norm, data.graph_sigma_emb], dim=1)) + + if self.scale_by_sigma: + tr_pred = tr_pred / tr_sigma.unsqueeze(1) + rot_pred = rot_pred * so3.score_norm(rot_sigma.cpu()).unsqueeze(1).to(data['ligand'].x.device) + + if self.no_torsion or data['ligand'].edge_mask.sum() == 0: return tr_pred, rot_pred, torch.empty(0, device=self.device) + # torsional components + tor_bonds, tor_edge_index, tor_edge_attr, tor_edge_sh = self.build_bond_conv_graph(data) + tor_bond_vec = data['ligand'].pos[tor_bonds[1]] - data['ligand'].pos[tor_bonds[0]] + tor_bond_attr = lig_node_attr[tor_bonds[0]] + lig_node_attr[tor_bonds[1]] + + tor_bonds_sh = o3.spherical_harmonics("2e", tor_bond_vec, normalize=True, normalization='component') + tor_edge_sh = self.final_tp_tor(tor_edge_sh, tor_bonds_sh[tor_edge_index[0]]) + + tor_edge_attr = torch.cat([tor_edge_attr, lig_node_attr[tor_edge_index[1], :self.ns], + tor_bond_attr[tor_edge_index[0], :self.ns]], -1) + tor_pred = self.tor_bond_conv(lig_node_attr, tor_edge_index, tor_edge_attr, tor_edge_sh, + out_nodes=data['ligand'].edge_mask.sum(), reduce='mean') + tor_pred = self.tor_final_layer(tor_pred).squeeze(1) + edge_sigma = tor_sigma[data['ligand'].batch][data['ligand', 'ligand'].edge_index[0]][data['ligand'].edge_mask] + + if self.scale_by_sigma: + tor_pred = tor_pred * torch.sqrt(torch.tensor(torus.score_norm(edge_sigma.cpu().numpy())).float() + .to(data['ligand'].x.device)) + + return tr_pred, rot_pred, tor_pred + + def build_lig_conv_graph(self, data): + # builds the ligand graph edges and initial node and edge features + data['ligand'].node_sigma_emb = self.timestep_emb_func(data['ligand'].node_t['tr']) + + # compute edges + radius_edges = radius_graph(data['ligand'].pos, self.lig_max_radius, data['ligand'].batch) + edge_index = torch.cat([data['ligand', 'ligand'].edge_index, radius_edges], 1).long() + edge_attr = torch.cat([ + data['ligand', 'ligand'].edge_attr, + torch.zeros(radius_edges.shape[-1], self.in_lig_edge_features, device=data['ligand'].x.device) + ], 0) + + # compute initial features + edge_sigma_emb = data['ligand'].node_sigma_emb[edge_index[0].long()] + edge_attr = torch.cat([edge_attr, edge_sigma_emb], 1) + node_attr = torch.cat([data['ligand'].x, data['ligand'].node_sigma_emb], 1) + + src, dst = edge_index + edge_vec = data['ligand'].pos[dst.long()] - data['ligand'].pos[src.long()] + edge_length_emb = self.lig_distance_expansion(edge_vec.norm(dim=-1)) + + edge_attr = torch.cat([edge_attr, edge_length_emb], 1) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + + return node_attr, edge_index, edge_attr, edge_sh + + + def build_surface_conv_graph(self, data): + # builds the receptor initial node and edge embeddings + # tr = data['receptor'].node_t['tr'] + tr = data['receptor'].node_t['tr'][0] + # data + # data['surface'].node_t['tr'] = tr * torch.ones(data['surface'].num_nodes).to(tr.device) + + data['surface'].node_sigma_emb = self.timestep_emb_func(tr * torch.ones(data['surface'].num_nodes).to(tr.device)) # tr rot and tor noise is all the same + # surface may have nan in features + node_attr = torch.cat([torch.nan_to_num(data['surface'].x), data['surface'].node_sigma_emb], 1) + + # this assumes the edges were already created in preprocessing since protein's structure is fixed + edge_index = data['surface','surface_edge','surface'].edge_index + src, dst = edge_index + edge_vec = data['surface'].pos[dst.long()] - data['surface'].pos[src.long()] + + edge_length_emb = self.surface_distance_expansion(edge_vec.norm(dim=-1)) + + edge_sigma_emb = data['surface'].node_sigma_emb[edge_index[0].long()] + + edge_attr = torch.cat([data['surface','surface_edge','surface'].edge_attr,edge_sigma_emb, edge_length_emb], 1).float() + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + + return node_attr, edge_index, edge_attr, edge_sh + def build_rec_conv_graph(self, data): + # builds the receptor initial node and edge embeddings + # data['receptor'].node_sigma_emb = self.timestep_emb_func(data['receptor'].node_t['tr']) # tr rot and tor noise is all the same + node_attr = data['receptor'].x + + # this assumes the edges were already created in preprocessing since protein's structure is fixed + edge_index = data['receptor', 'receptor'].edge_index + src, dst = edge_index + edge_vec = data['receptor'].pos[dst.long()] - data['receptor'].pos[src.long()] + + edge_length_emb = self.rec_distance_expansion(edge_vec.norm(dim=-1)) + # edge_sigma_emb = data['receptor'].node_sigma_emb[edge_index[0].long()] + + edge_attr = torch.cat([data['receptor', 'rec_contact', 'receptor'].edge_attr, edge_length_emb], 1).float() + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + + return node_attr, edge_index, edge_attr, edge_sh + + def build_surface_cross_conv_graph(self, data, cross_distance_cutoff): + # builds the cross edges between ligand and receptor + if torch.is_tensor(cross_distance_cutoff): + # different cutoff for every graph (depends on the diffusion time) + edge_index = radius(data['surface'].pos / cross_distance_cutoff[data['surface'].batch], + data['ligand'].pos / cross_distance_cutoff[data['ligand'].batch], 1, + data['surface'].batch, data['ligand'].batch, max_num_neighbors=30) + else: + edge_index = radius(data['surface'].pos, data['ligand'].pos, cross_distance_cutoff, + data['surface'].batch, data['ligand'].batch, max_num_neighbors=30) + src, dst = edge_index + edge_vec = data['surface'].pos[dst.long()] - data['ligand'].pos[src.long()] + + edge_length_emb = self.cross_distance_expansion(edge_vec.norm(dim=-1)) + edge_sigma_emb = data['ligand'].node_sigma_emb[src.long()] + edge_attr = torch.cat([edge_sigma_emb, edge_length_emb], 1) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + + return edge_index, edge_attr, edge_sh + def build_surface_rec_cross_conv_graph(self, data, cross_distance_cutoff = 15): + edge_index = radius(data['surface'].pos, data['receptor'].pos, cross_distance_cutoff, + data['surface'].batch, data['receptor'].batch, max_num_neighbors=30) + src, dst = edge_index + edge_vec = data['surface'].pos[dst.long()] - data['receptor'].pos[src.long()] + + edge_length_emb = self.cross_distance_expansion(edge_vec.norm(dim=-1)) + # edge_sigma_emb = data['receptor'].node_sigma_emb[src.long()] + edge_attr = edge_length_emb#torch.cat([edge_sigma_emb, edge_length_emb], 1) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + + return edge_index, edge_attr, edge_sh + + + def build_center_conv_graph(self, data): + # builds the filter and edges for the convolution generating translational and rotational scores + edge_index = torch.cat([data['ligand'].batch.unsqueeze(0), torch.arange(len(data['ligand'].batch)).to(data['ligand'].x.device).unsqueeze(0)], dim=0) + + center_pos, count = torch.zeros((data.num_graphs, 3)).to(data['ligand'].x.device), torch.zeros((data.num_graphs, 3)).to(data['ligand'].x.device) + center_pos.index_add_(0, index=data['ligand'].batch, source=data['ligand'].pos) + center_pos = center_pos / torch.bincount(data['ligand'].batch).unsqueeze(1) + + edge_vec = data['ligand'].pos[edge_index[1]] - center_pos[edge_index[0]] + edge_attr = self.center_distance_expansion(edge_vec.norm(dim=-1)) + edge_sigma_emb = data['ligand'].node_sigma_emb[edge_index[1].long()] + edge_attr = torch.cat([edge_attr, edge_sigma_emb], 1) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + return edge_index, edge_attr, edge_sh + + def build_bond_conv_graph(self, data): + # builds the graph for the convolution between the center of the rotatable bonds and the neighbouring nodes + bonds = data['ligand', 'ligand'].edge_index[:, data['ligand'].edge_mask].long() + bond_pos = (data['ligand'].pos[bonds[0]] + data['ligand'].pos[bonds[1]]) / 2 + bond_batch = data['ligand'].batch[bonds[0]] + edge_index = radius(data['ligand'].pos, bond_pos, self.lig_max_radius, batch_x=data['ligand'].batch, batch_y=bond_batch) + + edge_vec = data['ligand'].pos[edge_index[1]] - bond_pos[edge_index[0]] + edge_attr = self.lig_distance_expansion(edge_vec.norm(dim=-1)) + + edge_attr = self.final_edge_embedding(edge_attr) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + + return bonds, edge_index, edge_attr, edge_sh + + +class GaussianSmearing(torch.nn.Module): + # used to embed the edge distances + def __init__(self, start=0.0, stop=5.0, num_gaussians=50): + super().__init__() + offset = torch.linspace(start, stop, num_gaussians) + self.coeff = -0.5 / (offset[1] - offset[0]).item() ** 2 + self.register_buffer('offset', offset) + + def forward(self, dist): + dist = dist.view(-1, 1) - self.offset.view(1, -1) + return torch.exp(self.coeff * torch.pow(dist, 2)) diff --git a/model/score_in_place_dataset/score_dataset.py b/model/score_in_place_dataset/score_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..872e8133344a6923ea291cbf345f7b8419df3a3e --- /dev/null +++ b/model/score_in_place_dataset/score_dataset.py @@ -0,0 +1,269 @@ +import os +import copy +import torch +from rdkit.Chem import RemoveHs +import MDAnalysis as mda +from plyfile import PlyData +from torch_geometric.data import Data +from utils.torsion import get_transformation_mask +from torch_geometric.transforms import FaceToEdge, Cartesian +from torch_geometric.data import Dataset, HeteroData +from joblib import Parallel,delayed +from tqdm import tqdm +import re,glob +import multiprocessing +from rdkit.Chem import AddHs +from loguru import logger +from datasets.process_mols import read_molecule, get_rec_graph, \ + get_lig_graph_with_matching, extract_receptor_structure, parse_pdb_from_path,get_lig_graph,initConformer +class ScreenDataset(Dataset): + def __init__(self, pocket_path,ligands_path,ref_ligand, surface_path=None,pocket_center=None,transform=None, cache_path='data/cache', split_path='data/', + receptor_radius=30, num_workers=1, c_alpha_max_neighbors=None, popsize=15, maxiter=15, + matching=False, keep_original=True, max_lig_size=None, remove_hs=False, num_conformers=1, all_atoms=False, + atom_radius=5, atom_max_neighbors=None, esm_embeddings=None, require_ligand=False, + ligands_list=None, protein_path_list=None, ligand_descriptions=None, keep_local_structures=False,keep_input_pose = True,save_dir = None,inference_mode='Screen',ligandsMaxAtoms=80): + super(ScreenDataset, self).__init__() + # use False for docking & True for rescoring + self.keep_input_pose = keep_input_pose + self.ref_ligand = ref_ligand + self.pocket_path = pocket_path + self.ligands_path = ligands_path + self.surface_path = surface_path + self.pocket_center = pocket_center + self.max_lig_size = max_lig_size + self.split_path = split_path + self.receptor_radius = receptor_radius + self.num_workers = num_workers + self.c_alpha_max_neighbors = c_alpha_max_neighbors + self.remove_hs = remove_hs + self.esm_embeddings = esm_embeddings + self.require_ligand = require_ligand + self.protein_path_list = protein_path_list + self.ligand_descriptions = ligand_descriptions + self.keep_local_structures = keep_local_structures + self.popsize, self.maxiter = popsize, maxiter + self.matching, self.keep_original = matching,keep_original + self.num_conformers = num_conformers + self.all_atoms = all_atoms + self.atom_radius, self.atom_max_neighbors = atom_radius, atom_max_neighbors + self.save_dir = save_dir + self.inference_mode = inference_mode + self.ligandsMaxAtoms= ligandsMaxAtoms + # looking af the reusult dir to find the saved conformers and skip the ligand + if not self.keep_input_pose: + finished_samples = glob.glob(f'{self.save_dir}/*') + if len(finished_samples) == 0: + self.finished_idx = 0 + else: + max_inner_idx = [int(re.findall(r'file_inner_idx_(\d+)', sample)[0]) for sample in finished_samples] + self.finished_idx = max(max_inner_idx)+1 + + self.preprocessing() + + def len(self): + return len(self.ligs) + def get(self, idx): + """ + Get protein-ligand complex graph + + """ + lig = copy.deepcopy(self.ligs[idx]) + lig_path_name = self.ligand_names[idx] + complex_graph = copy.deepcopy(self.protein_graph) + if not self.keep_input_pose: + try: + complex_graph['name'] += '_' + lig.GetProp('_Name') + '_' + lig_path_name + f'_file_inner_idx_{idx + self.finished_idx}' + except: + complex_graph['name'] += '_' + lig_path_name + f'_file_inner_idx_{idx}' + else: + complex_graph['name'] += '_' + lig_path_name + complex_graph.rmsd_matching = 0 + # if want to use SurfDock to generate conformers, use the following code + """this module will work when you want to use SurfDock to generate conformers""" + lig_complex_graph = HeteroData() + get_lig_graph(lig, lig_complex_graph) + + edge_mask, mask_rotate = get_transformation_mask(lig_complex_graph) + complex_graph['ligand'].edge_mask = torch.tensor(edge_mask) + complex_graph['ligand'].mask_rotate = mask_rotate + complex_graph['ligand'].x = lig_complex_graph['ligand'].x + complex_graph['ligand'].pos = lig_complex_graph['ligand'].pos + complex_graph['ligand', 'lig_bond', 'ligand'].edge_index = lig_complex_graph['ligand', 'lig_bond', 'ligand'].edge_index + complex_graph['ligand', 'lig_bond', 'ligand'].edge_attr = lig_complex_graph['ligand', 'lig_bond', 'ligand'].edge_attr + + if not self.keep_input_pose: + complex_graph['ligand'].pos = complex_graph['ligand'].pos - torch.mean(complex_graph['ligand'].pos, dim=0, keepdim=True) + complex_graph.original_center + + + if (not self.matching) or self.num_conformers == 1: + complex_graph['ligand'].pos -= complex_graph.original_center + else: + for p in complex_graph['ligand'].pos: + p -= complex_graph.original_center + + ligand_center = torch.mean(complex_graph['ligand'].pos, dim=0, keepdim=True) + complex_graph.original_ligand_center = ligand_center + complex_graph.original_center + # if self.pocket_center is not None: + # complex_graph['receptor'].pocket_center -= complex_graph.original_center.numpy() + complex_graph['receptor'].center_pos -= complex_graph.original_center.numpy() + complex_graph['receptor'].atoms_pos -= complex_graph.original_center.numpy() + if not self.keep_input_pose: + complex_graph['mol'] = lig + return complex_graph + def preprocessing(self): + self.ref_ligand,_ = read_mol(self.ref_ligand,remove_hs=False) + self.protein_name = self.pocket_path.split('/')[-1].split('_')[0] + self.protein_graph, self.ligs =self.get_complex(self.protein_name, self.esm_embeddings) + + def get_complex(self, name, lm_embedding_chains): + try: + rec_model = parse_pdb_from_path(self.pocket_path) + # rec_model = parse_receptor(name, self.pdbbind_dir) + pure_pocket_path = os.path.splitext(self.pocket_path)[0] + '_pure.pdb' + # pure_pocket_path = os.path.join(self.pdbbind_dir, name, f'{name}_pocket_pure.pdb') + except Exception as e: + logger.info(f'Skipping {name} because of the error:{e}') + logger.info(e) + return [],[] + ligs=[] + ligand_names = [] + if os.path.isdir(self.ligands_path): + ligands_paths = [ path for path in os.listdir(self.ligands_path) if path.endswith('.sdf') ] + num_cores = multiprocessing.cpu_count() + ligs_paths = Parallel(n_jobs = min(len(ligands_paths),num_cores-10),backend = 'threading')(delayed(read_mol)(os.path.join(self.ligands_path,ligand_path), remove_hs=self.remove_hs) for ligand_path in tqdm(ligands_paths,total = len(ligands_paths))) + for lig,ligand_path in ligs_paths: + if lig is not None: + if self.inference_mode=='Screen': + if len(lig.GetAtoms()) <= self.ligandsMaxAtoms: + ligs.append(lig) + ligand_names.append(ligand_path) + else: + ligs.append(lig) + ligand_names.append(ligand_path) + if not self.keep_input_pose: + num_cores = multiprocessing.cpu_count() + if len(ligs) > 0: + ligs = Parallel(n_jobs = min(max(1,len(ligs)),max(1,num_cores-10)),backend = 'threading')(delayed(initConformer)(lig_mol,self.inference_mode) for lig_mol in tqdm(ligs,total = len(ligs))) + ligs = [mol for mol in ligs if mol is not None and mol.GetNumConformers() > 0][self.finished_idx:] + ligand_names = [ligand_name for ligand_name,mol in zip(ligand_names,ligs) if mol is not None and mol.GetNumConformers() > 0][self.finished_idx:] + + self.ligand_names = ligand_names + + else: + + # filter large mols + if self.inference_mode=='Screen': + ligs = read_mols(self.ligands_path, remove_hs=self.remove_hs) + ligs = [mol for mol in ligs if len(mol.GetAtoms()) <= self.ligandsMaxAtoms] + else: + ligs,_ = read_mol(self.ligands_path, remove_hs=self.remove_hs) + ligs = [ligs] if ligs is not None else [] + logger.info(f'ligs: {self.ligands_path}') + if not self.keep_input_pose: + num_cores = multiprocessing.cpu_count() + if len(ligs) > 0: + ligs = Parallel(n_jobs = min(max(1,len(ligs)),max(1,num_cores-10)),backend = 'threading')(delayed(initConformer)(lig_mol,self.inference_mode) for lig_mol in tqdm(ligs,total = len(ligs))) + ligs = [mol for mol in ligs if mol is not None and mol.GetNumConformers() > 0][self.finished_idx:] + + self.ligand_names = [os.path.basename(self.ligands_path)]*len(ligs) + complex_graph = HeteroData() + complex_graph['name'] = name + logger.info(f'Processing {name}') + try: + if self.ref_ligand is None: + + logger.warning('No reference ligand was provided. Using the first ligand in the list as reference.') + self.ref_ligand = ligs[0] + rec, rec_coords, c_alpha_coords, n_coords, c_coords, lm_embeddings = extract_receptor_structure(copy.deepcopy(rec_model), self.ref_ligand,save_file=pure_pocket_path, lm_embedding_chains=lm_embedding_chains) + if lm_embeddings is not None and c_alpha_coords is not None and len(c_alpha_coords) != len(lm_embeddings): + logger.info(f'LM embeddings for complex {name} did not have the right length for the protein. Skipping {name}.') + mda_rec_model = mda.Universe(pure_pocket_path) + get_rec_graph(mda_rec_model, rec_coords, c_alpha_coords, n_coords, c_coords, complex_graph, rec_radius=self.receptor_radius, + c_alpha_max_neighbors=self.c_alpha_max_neighbors, all_atoms=self.all_atoms, + atom_radius=self.atom_radius, atom_max_neighbors=self.atom_max_neighbors, remove_hs=self.remove_hs, lm_embeddings=lm_embeddings) + except Exception as e: + logger.info(f'Skipping {name} because of the error:{e}') + + return [],[] + + protein_center = torch.mean(complex_graph['receptor'].pos, dim=0, keepdim=True) + + complex_graph['receptor'].pos -= protein_center + if self.all_atoms: + complex_graph['atom'].pos -= protein_center + + complex_graph.original_center = protein_center + + # add surface data + if self.surface_path is not None: + + with open(self.surface_path, 'rb') as f: + data = PlyData.read(f) + features = ([torch.tensor(data['vertex'][axis.name]) for axis in data['vertex'].properties if axis.name not in ['nx', 'ny', 'nz'] ]) + pos = torch.stack(features[:3], dim=-1) + # pos - center_protein_pos + pos -= complex_graph.original_center + features = torch.stack(features[3:], dim=-1) + face = None + if 'face' in data: + faces = data['face']['vertex_indices'] + faces = [torch.tensor(fa, dtype=torch.long) for fa in faces] + face = torch.stack(faces, dim=-1) + data = Data(x=features, pos=pos, face=face) + data = FaceToEdge()(data) + data = Cartesian(cat=False)(data) + complex_graph['surface'].pos = data.pos + complex_graph['surface'].x = data.x + complex_graph['surface','surface_edge','surface'].edge_index = data.edge_index + complex_graph['surface','surface_edge','surface'].edge_attr = data.edge_attr + + # add pocket center for later use + if self.pocket_center is not None: + complex_graph['receptor'].pocket_center = torch.tensor(self.pocket_center).float() - complex_graph.original_center + else: + complex_graph['receptor'].pocket_center = None + + #################################################################################################### + + return complex_graph, ligs + +def read_mol(ref_path, remove_hs=False): + lig = read_molecule(ref_path, remove_hs=remove_hs, sanitize=True) + if lig is None: # read mol2 file if sdf file cannot be sanitized + logger.info('Using the .sdf file failed. We found a .mol2 file instead and are trying to use that.') + try: + lig = read_molecule(os.path.splitext(ref_path)[0] + '.mol2', remove_hs=remove_hs, sanitize=True) + except: + lig= None + + return lig,ref_path +from rdkit.Chem import AllChem +import warnings +from rdkit import Chem +def read_mols(ligands_path, sanitize=True, calc_charges=False, remove_hs=False): +# def read_molecules(molecule_file, sanitize=False, calc_charges=False, remove_hs=False): + mols = Chem.SDMolSupplier(ligands_path, sanitize=False, removeHs=False) + # mols = supplier + filter_mols = [] + for mol in mols: + try: + if sanitize or calc_charges: + Chem.SanitizeMol(mol) + + if calc_charges: + # Compute Gasteiger charges on the molecule. + try: + AllChem.ComputeGasteigerCharges(mol) + except: + warnings.warn('Unable to compute charges for the molecule.') + if remove_hs: + mol = Chem.RemoveHs(mol, sanitize=sanitize) + if mol is not None: + filter_mols.append(mol) + except Exception as e: + logger.info(e) + logger.info("RDKit was unable to read the molecule.") + # return None + continue + + return filter_mols \ No newline at end of file diff --git a/model/utils/diffusion_utils.py b/model/utils/diffusion_utils.py new file mode 100644 index 0000000000000000000000000000000000000000..e3fdcf009795cf648fa55f41ae2043ef224668a9 --- /dev/null +++ b/model/utils/diffusion_utils.py @@ -0,0 +1,98 @@ +import math +import numpy as np +import torch +import torch.nn.functional as F +from torch import nn +from scipy.stats import beta + +from utils.geometry import axis_angle_to_matrix, rigid_transform_Kabsch_3D_torch +from utils.torsion import modify_conformer_torsion_angles + + +def t_to_sigma(t_tr, t_rot, t_tor, args): + tr_sigma = args.tr_sigma_min ** (1-t_tr) * args.tr_sigma_max ** t_tr + rot_sigma = args.rot_sigma_min ** (1-t_rot) * args.rot_sigma_max ** t_rot + tor_sigma = args.tor_sigma_min ** (1-t_tor) * args.tor_sigma_max ** t_tor + return tr_sigma, rot_sigma, tor_sigma + + +def modify_conformer(data, tr_update, rot_update, torsion_updates): + lig_center = torch.mean(data['ligand'].pos, dim=0, keepdim=True) + rot_mat = axis_angle_to_matrix(rot_update.squeeze()) + rigid_new_pos = (data['ligand'].pos - lig_center) @ rot_mat.T + tr_update + lig_center + + if torsion_updates is not None: + flexible_new_pos = modify_conformer_torsion_angles(rigid_new_pos, + data['ligand', 'ligand'].edge_index.T[data['ligand'].edge_mask], + data['ligand'].mask_rotate if isinstance(data['ligand'].mask_rotate, np.ndarray) else data['ligand'].mask_rotate, + torsion_updates).to(rigid_new_pos.device) + R, t = rigid_transform_Kabsch_3D_torch(flexible_new_pos.T, rigid_new_pos.T) + aligned_flexible_pos = flexible_new_pos @ R.T + t.T + data['ligand'].pos = aligned_flexible_pos + else: + data['ligand'].pos = rigid_new_pos + return data + + +def sinusoidal_embedding(timesteps, embedding_dim, max_positions=10000): + """ from https://github.com/hojonathanho/diffusion/blob/master/diffusion_tf/nn.py """ + assert len(timesteps.shape) == 1 + half_dim = embedding_dim // 2 + emb = math.log(max_positions) / (half_dim - 1) + emb = torch.exp(torch.arange(half_dim, dtype=torch.float32, device=timesteps.device) * -emb) + emb = timesteps.float()[:, None] * emb[None, :] + emb = torch.cat([torch.sin(emb), torch.cos(emb)], dim=1) + if embedding_dim % 2 == 1: # zero pad + emb = F.pad(emb, (0, 1), mode='constant') + assert emb.shape == (timesteps.shape[0], embedding_dim) + return emb + + +class GaussianFourierProjection(nn.Module): + """Gaussian Fourier embeddings for noise levels. + from https://github.com/yang-song/score_sde_pytorch/blob/1618ddea340f3e4a2ed7852a0694a809775cf8d0/models/layerspp.py#L32 + """ + + def __init__(self, embedding_size=256, scale=1.0): + super().__init__() + self.W = nn.Parameter(torch.randn(embedding_size//2) * scale, requires_grad=False) + + def forward(self, x): + x_proj = x[:, None] * self.W[None, :] * 2 * np.pi + emb = torch.cat([torch.sin(x_proj), torch.cos(x_proj)], dim=-1) + return emb + + +def get_timestep_embedding(embedding_type, embedding_dim, embedding_scale=10000): + if embedding_type == 'sinusoidal': + emb_func = (lambda x : sinusoidal_embedding(embedding_scale * x, embedding_dim)) + elif embedding_type == 'fourier': + emb_func = GaussianFourierProjection(embedding_size=embedding_dim, scale=embedding_scale) + else: + raise NotImplemented + return emb_func + + +def get_t_schedule(inference_steps): + return np.linspace(1, 0, inference_steps + 1)[:-1] + + +def set_time(complex_graphs, t_tr, t_rot, t_tor, batchsize, all_atoms, device): + complex_graphs['ligand'].node_t = { + 'tr': t_tr * torch.ones(complex_graphs['ligand'].num_nodes).to(device), + 'rot': t_rot * torch.ones(complex_graphs['ligand'].num_nodes).to(device), + 'tor': t_tor * torch.ones(complex_graphs['ligand'].num_nodes).to(device)} + complex_graphs['receptor'].node_t = { + 'tr': t_tr * torch.ones(complex_graphs['receptor'].num_nodes).to(device), + 'rot': t_rot * torch.ones(complex_graphs['receptor'].num_nodes).to(device), + 'tor': t_tor * torch.ones(complex_graphs['receptor'].num_nodes).to(device)} + # if + complex_graphs.complex_t = {'tr': t_tr * torch.ones(batchsize).to(device), + + 'rot': t_rot * torch.ones(batchsize).to(device), + 'tor': t_tor * torch.ones(batchsize).to(device)} + if all_atoms: + complex_graphs['atom'].node_t = { + 'tr': t_tr * torch.ones(complex_graphs['atom'].num_nodes).to(device), + 'rot': t_rot * torch.ones(complex_graphs['atom'].num_nodes).to(device), + 'tor': t_tor * torch.ones(complex_graphs['atom'].num_nodes).to(device)} \ No newline at end of file diff --git a/model/utils/geometry.py b/model/utils/geometry.py new file mode 100644 index 0000000000000000000000000000000000000000..0b54bbea5b258e72cd10aaf317a946a1794a1af5 --- /dev/null +++ b/model/utils/geometry.py @@ -0,0 +1,123 @@ +import math + +import torch + + +def quaternion_to_matrix(quaternions): + """ + From https://pytorch3d.readthedocs.io/en/latest/_modules/pytorch3d/transforms/rotation_conversions.html + Convert rotations given as quaternions to rotation matrices. + + Args: + quaternions: quaternions with real part first, + as tensor of shape (..., 4). + + Returns: + Rotation matrices as tensor of shape (..., 3, 3). + """ + r, i, j, k = torch.unbind(quaternions, -1) + two_s = 2.0 / (quaternions * quaternions).sum(-1) + + o = torch.stack( + ( + 1 - two_s * (j * j + k * k), + two_s * (i * j - k * r), + two_s * (i * k + j * r), + two_s * (i * j + k * r), + 1 - two_s * (i * i + k * k), + two_s * (j * k - i * r), + two_s * (i * k - j * r), + two_s * (j * k + i * r), + 1 - two_s * (i * i + j * j), + ), + -1, + ) + return o.reshape(quaternions.shape[:-1] + (3, 3)) + + +def axis_angle_to_quaternion(axis_angle): + """ + From https://pytorch3d.readthedocs.io/en/latest/_modules/pytorch3d/transforms/rotation_conversions.html + Convert rotations given as axis/angle to quaternions. + + Args: + axis_angle: Rotations given as a vector in axis angle form, + as a tensor of shape (..., 3), where the magnitude is + the angle turned anticlockwise in radians around the + vector's direction. + + Returns: + quaternions with real part first, as tensor of shape (..., 4). + """ + angles = torch.norm(axis_angle, p=2, dim=-1, keepdim=True) + half_angles = 0.5 * angles + eps = 1e-6 + small_angles = angles.abs() < eps + sin_half_angles_over_angles = torch.empty_like(angles) + sin_half_angles_over_angles[~small_angles] = ( + torch.sin(half_angles[~small_angles]) / angles[~small_angles] + ) + # for x small, sin(x/2) is about x/2 - (x/2)^3/6 + # so sin(x/2)/x is about 1/2 - (x*x)/48 + sin_half_angles_over_angles[small_angles] = ( + 0.5 - (angles[small_angles] * angles[small_angles]) / 48 + ) + quaternions = torch.cat( + [torch.cos(half_angles), axis_angle * sin_half_angles_over_angles], dim=-1 + ) + return quaternions + + +def axis_angle_to_matrix(axis_angle): + """ + From https://pytorch3d.readthedocs.io/en/latest/_modules/pytorch3d/transforms/rotation_conversions.html + Convert rotations given as axis/angle to rotation matrices. + + Args: + axis_angle: Rotations given as a vector in axis angle form, + as a tensor of shape (..., 3), where the magnitude is + the angle turned anticlockwise in radians around the + vector's direction. + + Returns: + Rotation matrices as tensor of shape (..., 3, 3). + """ + return quaternion_to_matrix(axis_angle_to_quaternion(axis_angle)) + + +def rigid_transform_Kabsch_3D_torch(A, B): + # R = 3x3 rotation matrix, t = 3x1 column vector + # This already takes residue identity into account. + + assert A.shape[1] == B.shape[1] + num_rows, num_cols = A.shape + if num_rows != 3: + raise Exception(f"matrix A is not 3xN, it is {num_rows}x{num_cols}") + num_rows, num_cols = B.shape + if num_rows != 3: + raise Exception(f"matrix B is not 3xN, it is {num_rows}x{num_cols}") + + + # find mean column wise: 3 x 1 + centroid_A = torch.mean(A, axis=1, keepdims=True) + centroid_B = torch.mean(B, axis=1, keepdims=True) + + # subtract mean + Am = A - centroid_A + Bm = B - centroid_B + + H = Am @ Bm.T + + # find rotation + U, S, Vt = torch.linalg.svd(H) + + R = Vt.T @ U.T + # special reflection case + if torch.linalg.det(R) < 0: + # print("det(R) < R, reflection detected!, correcting for it ...") + SS = torch.diag(torch.tensor([1.,1.,-1.], device=A.device)) + R = (Vt.T @ SS) @ U.T + assert math.fabs(torch.linalg.det(R) - 1) < 3e-3 # note I had to change this error bound to be higher + + t = -R @ centroid_A + centroid_B + return R, t diff --git a/model/utils/inference_utils.py b/model/utils/inference_utils.py new file mode 100644 index 0000000000000000000000000000000000000000..363138d622e0ca2ba7234043a6471c718f461ca6 --- /dev/null +++ b/model/utils/inference_utils.py @@ -0,0 +1,275 @@ +import os + +import torch +from Bio.PDB import PDBParser +from esm import FastaBatchedDataset, pretrained +from rdkit.Chem import AddHs, MolFromSmiles +from torch_geometric.data import Dataset, HeteroData +import esm + +from datasets.process_mols import parse_pdb_from_path, generate_conformer, read_molecule, get_lig_graph_with_matching, \ + extract_receptor_structure, get_rec_graph + + +three_to_one = {'ALA': 'A', +'ARG': 'R', +'ASN': 'N', +'ASP': 'D', +'CYS': 'C', +'GLN': 'Q', +'GLU': 'E', +'GLY': 'G', +'HIS': 'H', +'ILE': 'I', +'LEU': 'L', +'LYS': 'K', +'MET': 'M', +'MSE': 'M', # MSE this is almost the same AA as MET. The sulfur is just replaced by Selen +'PHE': 'F', +'PRO': 'P', +'PYL': 'O', +'SER': 'S', +'SEC': 'U', +'THR': 'T', +'TRP': 'W', +'TYR': 'Y', +'VAL': 'V', +'ASX': 'B', +'GLX': 'Z', +'XAA': 'X', +'XLE': 'J'} + +def get_sequences_from_pdbfile(file_path): + biopython_parser = PDBParser() + structure = biopython_parser.get_structure('random_id', file_path) + structure = structure[0] + sequence = None + for i, chain in enumerate(structure): + seq = '' + for res_idx, residue in enumerate(chain): + if residue.get_resname() == 'HOH': + continue + residue_coords = [] + c_alpha, n, c = None, None, None + for atom in residue: + if atom.name == 'CA': + c_alpha = list(atom.get_vector()) + if atom.name == 'N': + n = list(atom.get_vector()) + if atom.name == 'C': + c = list(atom.get_vector()) + if c_alpha != None and n != None and c != None: # only append residue if it is an amino acid + try: + seq += three_to_one[residue.get_resname()] + except Exception as e: + seq += '-' + print("encountered unknown AA: ", residue.get_resname(), ' in the complex. Replacing it with a dash - .') + + if sequence is None: + sequence = seq + else: + sequence += (":" + seq) + + return sequence + + +def set_nones(l): + return [s if str(s) != 'nan' else None for s in l] + + +def get_sequences(protein_files, protein_sequences): + new_sequences = [] + for i in range(len(protein_files)): + if protein_files[i] is not None: + new_sequences.append(get_sequences_from_pdbfile(protein_files[i])) + else: + new_sequences.append(protein_sequences[i]) + return new_sequences + + +def compute_ESM_embeddings(model, alphabet, labels, sequences): + # settings used + toks_per_batch = 4096 + repr_layers = [33] + include = "per_tok" + truncation_seq_length = 1022 + + dataset = FastaBatchedDataset(labels, sequences) + batches = dataset.get_batch_indices(toks_per_batch, extra_toks_per_seq=1) + data_loader = torch.utils.data.DataLoader( + dataset, collate_fn=alphabet.get_batch_converter(truncation_seq_length), batch_sampler=batches + ) + + assert all(-(model.num_layers + 1) <= i <= model.num_layers for i in repr_layers) + repr_layers = [(i + model.num_layers + 1) % (model.num_layers + 1) for i in repr_layers] + embeddings = {} + + with torch.no_grad(): + for batch_idx, (labels, strs, toks) in enumerate(data_loader): + print(f"Processing {batch_idx + 1} of {len(batches)} batches ({toks.size(0)} sequences)") + if torch.cuda.is_available(): + toks = toks.to(device="cuda", non_blocking=True) + + out = model(toks, repr_layers=repr_layers, return_contacts=False) + representations = {layer: t.to(device="cpu") for layer, t in out["representations"].items()} + + for i, label in enumerate(labels): + truncate_len = min(truncation_seq_length, len(strs[i])) + embeddings[label] = representations[33][i, 1: truncate_len + 1].clone() + return embeddings + + +def generate_ESM_structure(model, filename, sequence): + model.set_chunk_size(256) + chunk_size = 256 + output = None + + while output is None: + try: + with torch.no_grad(): + output = model.infer_pdb(sequence) + + with open(filename, "w") as f: + f.write(output) + print("saved", filename) + except RuntimeError as e: + if 'out of memory' in str(e): + print('| WARNING: ran out of memory on chunk_size', chunk_size) + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + torch.cuda.empty_cache() + chunk_size = chunk_size // 2 + if chunk_size > 2: + model.set_chunk_size(chunk_size) + else: + print("Not enough memory for ESMFold") + break + else: + raise e + return output is not None + + +class InferenceDataset(Dataset): + def __init__(self, out_dir, complex_names, protein_files, ligand_descriptions, protein_sequences, lm_embeddings, + receptor_radius=30, c_alpha_max_neighbors=None, precomputed_lm_embeddings=None, + remove_hs=False, all_atoms=False, atom_radius=5, atom_max_neighbors=None): + + super(InferenceDataset, self).__init__() + self.receptor_radius = receptor_radius + self.c_alpha_max_neighbors = c_alpha_max_neighbors + self.remove_hs = remove_hs + self.all_atoms = all_atoms + self.atom_radius, self.atom_max_neighbors = atom_radius, atom_max_neighbors + + self.complex_names = complex_names + self.protein_files = protein_files + self.ligand_descriptions = ligand_descriptions + self.protein_sequences = protein_sequences + + # generate LM embeddings + if lm_embeddings and (precomputed_lm_embeddings is None or precomputed_lm_embeddings[0] is None): + print("Generating ESM language model embeddings") + model_location = "esm2_t33_650M_UR50D" + model, alphabet = pretrained.load_model_and_alphabet(model_location) + model.eval() + if torch.cuda.is_available(): + model = model.cuda() + + protein_sequences = get_sequences(protein_files, protein_sequences) + labels, sequences = [], [] + for i in range(len(protein_sequences)): + s = protein_sequences[i].split(':') + sequences.extend(s) + labels.extend([complex_names[i] + '_chain_' + str(j) for j in range(len(s))]) + + lm_embeddings = compute_ESM_embeddings(model, alphabet, labels, sequences) + + self.lm_embeddings = [] + for i in range(len(protein_sequences)): + s = protein_sequences[i].split(':') + self.lm_embeddings.append([lm_embeddings[f'{complex_names[i]}chain{j}'] for j in range(len(s))]) + + elif not lm_embeddings: + self.lm_embeddings = [None] * len(self.complex_names) + + else: + self.lm_embeddings = precomputed_lm_embeddings + + # generate structures with ESMFold + if None in protein_files: + print("generating missing structures with ESMFold") + model = esm.pretrained.esmfold_v1() + model = model.eval().cuda() + + for i in range(len(protein_files)): + if protein_files[i] is None: + self.protein_files[i] = f"{out_dir}/{complex_names[i]}/{complex_names[i]}_esmfold.pdb" + if not os.path.exists(self.protein_files[i]): + print("generating", self.protein_files[i]) + generate_ESM_structure(model, self.protein_files[i], protein_sequences[i]) + + def len(self): + return len(self.complex_names) + + def get(self, idx): + + name, protein_file, ligand_description, lm_embedding = \ + self.complex_names[idx], self.protein_files[idx], self.ligand_descriptions[idx], self.lm_embeddings[idx] + + # build the pytorch geometric heterogeneous graph + complex_graph = HeteroData() + complex_graph['name'] = name + + # parse the ligand, either from file or smile + try: + mol = MolFromSmiles(ligand_description) # check if it is a smiles or a path + + if mol is not None: + mol = AddHs(mol) + generate_conformer(mol) + else: + mol = read_molecule(ligand_description, remove_hs=False, sanitize=True) + if mol is None: + raise Exception('RDKit could not read the molecule ', ligand_description) + mol.RemoveAllConformers() + mol = AddHs(mol) + generate_conformer(mol) + except Exception as e: + print('Failed to read molecule ', ligand_description, ' We are skipping it. The reason is the exception: ', e) + complex_graph['success'] = False + return complex_graph + + try: + # parse the receptor from the pdb file + rec_model = parse_pdb_from_path(protein_file) + get_lig_graph_with_matching(mol, complex_graph, popsize=None, maxiter=None, matching=False, keep_original=False, + num_conformers=1, remove_hs=self.remove_hs) + rec, rec_coords, c_alpha_coords, n_coords, c_coords, lm_embeddings = extract_receptor_structure(rec_model, mol, lm_embedding_chains=lm_embedding) + if lm_embeddings is not None and len(c_alpha_coords) != len(lm_embeddings): + print(f'LM embeddings for complex {name} did not have the right length for the protein. Skipping {name}.') + complex_graph['success'] = False + return complex_graph + + get_rec_graph(rec, rec_coords, c_alpha_coords, n_coords, c_coords, complex_graph, rec_radius=self.receptor_radius, + c_alpha_max_neighbors=self.c_alpha_max_neighbors, all_atoms=self.all_atoms, + atom_radius=self.atom_radius, atom_max_neighbors=self.atom_max_neighbors, remove_hs=self.remove_hs, lm_embeddings=lm_embeddings) + + except Exception as e: + print(f'Skipping {name} because of the error:') + print(e) + complex_graph['success'] = False + return complex_graph + + protein_center = torch.mean(complex_graph['receptor'].pos, dim=0, keepdim=True) + complex_graph['receptor'].pos -= protein_center + if self.all_atoms: + complex_graph['atom'].pos -= protein_center + + ligand_center = torch.mean(complex_graph['ligand'].pos, dim=0, keepdim=True) + complex_graph['ligand'].pos -= ligand_center + + complex_graph.original_center = protein_center + complex_graph.mol = mol + complex_graph['success'] = True + return complex_graph diff --git a/model/utils/mdn_utils.py b/model/utils/mdn_utils.py new file mode 100644 index 0000000000000000000000000000000000000000..8dceb681908f59f52edafcad1ed49c4ef73adcf2 --- /dev/null +++ b/model/utils/mdn_utils.py @@ -0,0 +1,20 @@ +# reference from DeepDock nature machine intellience paper +# import numpy as np +import torch + +def compute_euclidean_distances_matrix(X, Y): + # Based on: https://medium.com/@souravdey/l2-distance-matrix-vectorization-trick-26aa3247ac6c + # (X-Y)^2 = X^2 + Y^2 -2XY + X = X.double() + Y = Y.double() + dists = -2 * torch.bmm(X, Y.permute(0, 2, 1)) + torch.sum(Y**2, axis=-1).unsqueeze(1) + torch.sum(X**2, axis=-1).unsqueeze(-1) + return dists**0.5 +def compute_euclidean_distances_matrix_TopN( X, Y,B, N_l,topN = 1): + X = X.double() + Y = Y.double() + dists = -2 * torch.bmm(X, Y.permute(0, 2, 1)) + torch.sum(Y**2, axis=-1).unsqueeze(1) + torch.sum(X**2, axis=-1).unsqueeze(-1) + dists = torch.nan_to_num((dists**0.5).view(B, N_l,-1,24),10000).sort(axis=-1)[0][:,:,:,:topN] + dist_topN = [] + for i in range(topN): + dist_topN.append(dists[:,:,:,i]) + return dist_topN diff --git a/model/utils/parsing.py b/model/utils/parsing.py new file mode 100644 index 0000000000000000000000000000000000000000..de6403468b4dc859d5a215abec47af1bf5064ca0 --- /dev/null +++ b/model/utils/parsing.py @@ -0,0 +1,108 @@ + +from argparse import ArgumentParser,FileType + +def parse_train_args(): + # General arguments + parser = ArgumentParser() + parser.add_argument('--config', type=FileType(mode='r'), default=None) + parser.add_argument('--log_dir', type=str, default='workdir', help='Folder in which to save model and logs') + parser.add_argument('--wandb_dir', type=str, default='wandb', help='Folder in which to save wandb logs') + parser.add_argument('--restart_dir', type=str, help='Folder of previous training model from which to restart') + parser.add_argument('--cache_path', type=str, default='model/data/cache', help='Folder from where to load/restore cached dataset') + parser.add_argument('--data_dir', type=str, default='model/data/PDBBind_processed/', help='Folder containing original structures') + parser.add_argument('--split_train', type=str, default='model/data/splits/timesplit_no_lig_cpu().detach()overlap_train', help='Path of file defining the split') + parser.add_argument('--split_val', type=str, default='model/data/splits/timesplit_no_lig_overlap_val', help='Path of file defining the split') + parser.add_argument('--split_test', type=str, default='model/data/splits/timesplit_test', help='Path of file defining the split') + parser.add_argument('--test_sigma_intervals', action='store_true', default=False, help='Whether to log loss per noise interval') + parser.add_argument('--val_inference_freq', type=int, default=5, help='Frequency of epochs for which to run expensive inference on val data') + parser.add_argument('--skip_inference_freq', type=int, default=0, help='skip inference epochs') + + parser.add_argument('--train_inference_freq', type=int, default=None, help='Frequency of epochs for which to run expensive inference on train data') + parser.add_argument('--inference_steps', type=int, default=20, help='Number of denoising steps for inference on val') + + parser.add_argument('--num_inference_complexes', type=int, default=100, help='Number of complexes for which inference is run every val/train_inference_freq epochs (None will run it on all)') + parser.add_argument('--inference_earlystop_metric', type=str, default='valinf_rmsds_lt2', help='This is the metric that is addionally used when val_inference_freq is not None') + parser.add_argument('--inference_earlystop_goal', type=str, default='max', help='Whether to maximize or minimize metric') + parser.add_argument('--wandb', action='store_true', default=False, help='') + parser.add_argument('--project', type=str, default='SurfDock_train', help='') + parser.add_argument('--run_name', type=str, default='', help='') + parser.add_argument('--cudnn_benchmark', action='store_true', default=False, help='CUDA optimization parameter for faster training') + parser.add_argument('--num_dataloader_workers', type=int, default=0, help='Number of workers for dataloader') + parser.add_argument('--pin_memory', action='store_true', default=False, help='pin_memory arg of dataloader') + + # Training arguments + parser.add_argument('--n_epochs', type=int, default=1, help='Number of epochs for training') + parser.add_argument('--batch_size', type=int, default=32, help='Batch size') + parser.add_argument('--scheduler', type=str, default=None, help='LR scheduler') + parser.add_argument('--scheduler_patience', type=int, default=20, help='Patience of the LR scheduler') + parser.add_argument('--lr', type=float, default=1e-3, help='Initial learning rate') + parser.add_argument('--restart_lr', type=float, default=None, help='If this is not none, the lr of the optimizer will be overwritten with this value when restarting from a checkpoint.') + parser.add_argument('--w_decay', type=float, default=0.0, help='Weight decay added to loss') + parser.add_argument('--num_workers', type=int, default=1, help='Number of workers for preprocessing') + parser.add_argument('--use_ema', action='store_true', default=False, help='Whether or not to use ema for the model weights') + parser.add_argument('--ema_rate', type=float, default=0.999, help='decay rate for the exponential moving average model parameters ') + + # Dataset + parser.add_argument('--limit_complexes', type=int, default=0, help='If positive, the number of training and validation complexes is capped') + parser.add_argument('--all_atoms', action='store_true', default=False, help='Whether to use the all atoms model') + parser.add_argument('--receptor_radius', type=float, default=30, help='Cutoff on distances for receptor edges') + parser.add_argument('--c_alpha_max_neighbors', type=int, default=10, help='Maximum number of neighbors for each residue') + parser.add_argument('--atom_radius', type=float, default=5, help='Cutoff on distances for atom connections') + parser.add_argument('--atom_max_neighbors', type=int, default=8, help='Maximum number of atom neighbours for receptor') + parser.add_argument('--matching', action='store_false', default=True, help='matching or not in data processing') + parser.add_argument('--matching_popsize', type=int, default=20, help='Differential evolution popsize parameter in matching') + parser.add_argument('--matching_maxiter', type=int, default=20, help='Differential evolution maxiter parameter in matching') + parser.add_argument('--max_lig_size', type=int, default=None, help='Maximum number of heavy atoms in ligand') + parser.add_argument('--remove_hs', action='store_true', default=False, help='remove Hs') + parser.add_argument('--num_conformers', type=int, default=1, help='Number of conformers to match to each ligand') + parser.add_argument('--esm_embeddings_path', type=str, default=None, help='If this is set then the LM embeddings at that path will be used for the receptor features') + parser.add_argument('--surface_path', type=str, default=None, help='surface information path') + # Diffusion + # transformStyle + parser.add_argument('--transformStyle', type=str, default='diffdock', help='transformStyle',choices=['BERT','diffdock']) + parser.add_argument('--tr_weight', type=float, default=0.33, help='Weight of translation loss') + parser.add_argument('--rot_weight', type=float, default=0.33, help='Weight of rotation loss') + parser.add_argument('--tor_weight', type=float, default=0.33, help='Weight of torsional loss') + parser.add_argument('--rot_sigma_min', type=float, default=0.1, help='Minimum sigma for rotational component') + parser.add_argument('--rot_sigma_max', type=float, default=1.65, help='Maximum sigma for rotational component') + parser.add_argument('--tr_sigma_min', type=float, default=0.1, help='Minimum sigma for translational component') + parser.add_argument('--tr_sigma_max', type=float, default=30, help='Maximum sigma for translational component') + parser.add_argument('--tor_sigma_min', type=float, default=0.0314, help='Minimum sigma for torsional component') + parser.add_argument('--tor_sigma_max', type=float, default=3.14, help='Maximum sigma for torsional component') + parser.add_argument('--no_torsion', action='store_true', default=False, help='If set only rigid matching') + # Model + parser.add_argument('--num_conv_layers', type=int, default=2, help='Number of interaction layers') + parser.add_argument('--max_radius', type=float, default=5.0, help='Radius cutoff for geometric graph') + parser.add_argument('--scale_by_sigma', action='store_true', default=True, help='Whether to normalise the score') + parser.add_argument('--ns', type=int, default=16, help='Number of hidden features per node of order 0') + parser.add_argument('--nv', type=int, default=4, help='Number of hidden features per node of order >0') + parser.add_argument('--distance_embed_dim', type=int, default=32, help='Embedding size for the distance') + parser.add_argument('--cross_distance_embed_dim', type=int, default=32, help='Embeddings size for the cross distance') + parser.add_argument('--no_batch_norm', action='store_true', default=False, help='If set, it removes the batch norm') + parser.add_argument('--use_second_order_repr', action='store_true', default=False, help='Whether to use only up to first order representations or also second') + parser.add_argument('--cross_max_distance', type=float, default=80, help='Maximum cross distance in case not dynamic') + parser.add_argument('--dynamic_max_cross', action='store_true', default=False, help='Whether to use the dynamic distance cutoff') + parser.add_argument('--dropout', type=float, default=0.0, help='MLP dropout') + parser.add_argument('--embedding_type', type=str, default="sinusoidal", help='Type of diffusion time embedding') + parser.add_argument('--sigma_embed_dim', type=int, default=32, help='Size of the embedding of the diffusion time') + parser.add_argument('--embedding_scale', type=int, default=1000, help='Parameter of the diffusion time embedding') + # mdn mode + # loss terms + parser.add_argument('--ligand_distance_prediction', action='store_true', default=False, help='can been used in mdn scoring model traing') + parser.add_argument('--atom_type_prediction', action='store_true', default=False, help='used in mdn scoring model traing') + parser.add_argument('--bond_type_prediction', action='store_true', default=False, help='used in mdn scoring model traing') + parser.add_argument('--residue_type_prediction', action='store_true', default=False, help='can been used in mdn scoring model traing') + parser.add_argument('--mdn_dist_threshold_train', type=float, default=7.0, help='mdn_dist_threshold_train') + parser.add_argument('--mdn_dist_threshold_test', type=float, default=5.0, help='mdn_dist_threshold_test') + # mdn mode + parser.add_argument('--model_type', type=str, default='score_model', help='model type',choices=['score_model','mdn_model','energy_score_model','surface_score_model']) + # ConfidenceCGScoreModelV3 + parser.add_argument('--model_version', type=str, default='version3', help='version of mdn model') + parser.add_argument('--topN', type=int, default=1, help='topN atoms with the smallest distances with surface node for mdn calculate! ') + # early_stop_patience + parser.add_argument('--mdn_early_stop_patience', type=int, default=30 ,help='early stop epochs for mdn') + parser.add_argument('--mdn_dropout', type=float, default=0.1, help='dropout rate for mdn') + parser.add_argument('--n_gaussians', type=int, default=20, help='dropout rate for mdn') + # tor_sigma_min + args = parser.parse_args() + return args diff --git a/model/utils/protonate_tautomer.py b/model/utils/protonate_tautomer.py new file mode 100644 index 0000000000000000000000000000000000000000..e469fbc430bd01161faa774f830c9e6ab1e2d5af --- /dev/null +++ b/model/utils/protonate_tautomer.py @@ -0,0 +1,81 @@ + +from rdkit import Chem +import os +from tqdm import tqdm +tqdm.pandas() +from rdkit.Chem.MolStandardize import rdMolStandardize +from rdkit import RDLogger +from dimorphite_dl import DimorphiteDL +from typing import List, Union +RDLogger.DisableLog('rdApp.*') + +def standardize_smi(smiles,basicClean=True,clearCharge=True, clearFrag=True, canonTautomer=True, isomeric=False): + try: + clean_mol = Chem.MolFromSmiles(smiles) + # del H , metal + if basicClean: + clean_mol = rdMolStandardize.Cleanup(clean_mol) + if clearFrag: + + clean_mol = rdMolStandardize.FragmentParent(clean_mol) + + if clearCharge: + uncharger = rdMolStandardize.Uncharger() + clean_mol = uncharger.uncharge(clean_mol) + + if canonTautomer: + te = rdMolStandardize.TautomerEnumerator() # idem + clean_mol = te.Canonicalize(clean_mol) + stan_smiles=Chem.MolToSmiles(clean_mol, isomericSmiles=isomeric) + except Exception as e: + print (e, smiles) + return None + return stan_smiles +def GetNumTautomers(mol,Canonicalize=True,MaxTautomers=10): + enumerator = rdMolStandardize.TautomerEnumerator() + if Canonicalize: + mol = enumerator.Canonicalize(mol) + return [mol] + else: + enumerator.SetMaxTautomers(MaxTautomers) + tautomers = enumerator.Enumerate(mol) + return tautomers +def protonate(mol,min_ph=7.4,max_ph=7.4,max_variants=128,label_states=False,pka_precision=1.0)->List[str]: + dimorphite_dl = DimorphiteDL( + min_ph=min_ph, + max_ph=max_ph, + max_variants=max_variants, + label_states=label_states, + pka_precision=pka_precision + ) + return dimorphite_dl.protonate(mol) +# def a function to generate all protonation states & tautomers +def generate_protonation_tautomers(mol_or_smi:Union[Chem.Mol, str]): + if mol_or_smi.__class__ == str: + mol = Chem.MolFromSmiles(mol_or_smi) + else: + mol = mol_or_smi + all_tautomers = [] + standardize_smiles = standardize_smi(Chem.MolToSmiles(mol),isomeric=True) + # standardize_smiles = Chem.AddHs(Chem.MolFromSmiles(standardize_smiles)) + protonation_states = protonate(standardize_smiles) + + for protonation_state in protonation_states: + # print(protonation_state) + protonation_state = Chem.AddHs(Chem.MolFromSmiles(protonation_state)) + tautomers = GetNumTautomers(protonation_state) + all_tautomers += tautomers + return all_tautomers +if __name__ == '__main__': + + ligand = '/home/username/SurfDock/model/data/Screen_sample_dirs/test_samples/1a0q/1a0q_ligand_for_Screen.sdf' + out_file = '/home/username/SurfDock/model/data/Screen_sample_dirs/test_samples/1a0q/1a0q_ligand_for_Screen_protonate_tautomer.sdf' + mols = Chem.SDMolSupplier(ligand,removeHs = False) + writer = Chem.SDWriter(out_file) + for mol_idx,mol in enumerate(mols): + tautomers = generate_protonation_tautomers(mol) + print('mol_idx:',mol_idx,'tautomers:',len(tautomers)) + for idx, tau in enumerate(tautomers): + tau.SetProp('_Name', f'{mol.GetProp("_Name")}_mol_idx_{mol_idx}_tautomers_{idx}') + writer.write(tau) + writer.close() diff --git a/model/utils/sampling.py b/model/utils/sampling.py new file mode 100644 index 0000000000000000000000000000000000000000..b3666918822b0091b41d8f9044dff626dca838a4 --- /dev/null +++ b/model/utils/sampling.py @@ -0,0 +1,212 @@ +import numpy as np +import torch,os +from torch_geometric.loader import DataLoader +import traceback +from utils.diffusion_utils import modify_conformer, set_time +from utils.torsion import modify_conformer_torsion_angles +from scipy.spatial.transform import Rotation as R +import warnings +# from datasets.process_mols import write_mol_with_coords +from force_optimize.minimize_utils import UpdateGrpah,GetfixedPDB,GetFFGenerator +from openmm.app import Modeller +from joblib import Parallel,delayed +from tqdm import tqdm +from loguru import logger +def randomize_position(data_list, no_torsion, no_random, tr_sigma_max,ligand_to_pocket_center = False): + # in place modification of the list + if not no_torsion: + # randomize torsion angles + for complex_graph in data_list: + torsion_updates = np.random.uniform(low=-np.pi, high=np.pi, size=complex_graph['ligand'].edge_mask.sum()) + complex_graph['ligand'].pos = \ + modify_conformer_torsion_angles(complex_graph['ligand'].pos, + complex_graph['ligand', 'ligand'].edge_index.T[ + complex_graph['ligand'].edge_mask], + complex_graph['ligand'].mask_rotate, torsion_updates) + + for complex_graph in data_list: + # randomize position + molecule_center = torch.mean(complex_graph['ligand'].pos, dim=0, keepdim=True) + random_rotation = torch.from_numpy(R.random().as_matrix()).float() + complex_graph['ligand'].pos = (complex_graph['ligand'].pos - molecule_center) @ random_rotation.T + # base_rmsd = np.sqrt(np.sum((complex_graph['ligand'].pos.cpu().numpy() - orig_complex_graph['ligand'].pos.numpy()) ** 2, axis=1).mean()) + # put the molecule in the center of the pocket by caoduanhua + if ligand_to_pocket_center and complex_graph['receptor'].pocket_center is not None: + # logger.info('Use predict pocket center to put ligand in the center of pocket! {},{},{}'.format(complex_graph['ligand'].pos.shape,complex_graph['receptor'].pocket_center.shape,torch.mean(complex_graph['ligand'].pos, dim=0, keepdim=True).shape)) + complex_graph['ligand'].pos = complex_graph['ligand'].pos - torch.mean(complex_graph['ligand'].pos, dim=0, keepdim=True) + complex_graph['receptor'].pocket_center.to(complex_graph['ligand'].pos.device) + logger.info('Use predict pocket center to put ligand in the center of pocket!') + else: + if not no_random: # note for now the torsion angles are still randomised + tr_update = torch.normal(mean=0, std=tr_sigma_max, size=(1, 3)) + complex_graph['ligand'].pos += tr_update + +def inferenceFFOptimize(data_list,args,receptor_path,N=40): + # loaded ligand docking pose and add Hs + fixer = GetfixedPDB(receptor_path) + modeller = Modeller(fixer.topology, fixer.positions) + protein_atoms = list(fixer.topology.atoms()) + system_generator = GetFFGenerator() + with Parallel(n_jobs=max(args.num_process,N)) as parallel: + logger.info('Use force field to do energy minimized!') + new_data_list = parallel(delayed(UpdateGrpah)(graph,system_generator,modeller,protein_atoms) for graph in data_list) # succssed return graph object ,error return int(1) + + result = np.array([i if type(i) == int else 0 for i in new_data_list]) + + new_data_list = list(filter(lambda x:type(x)!=int,new_data_list)) + + if result.sum() == 0: + return new_data_list,[] + else: + indices = np.where(result == 1) + failed_graphs = [data_list[i] for i in indices[0]] + logger.info(f'Minimized not Completed:{receptor_path}, {len(failed_graphs)} sdf not be minimized by default forcefield , try use gaff-2.11 forcefield!') + with Parallel(n_jobs=max(args.num_process,len(failed_graphs))) as parallel: + new_data_list_add = parallel(delayed(UpdateGrpah)(graph,system_generator,modeller,protein_atoms) for graph in failed_graphs) + + result = np.array([i if type(i) == int else 0 for i in new_data_list_add ]) + new_data_list_add = list(filter(lambda x:type(x)!=int,new_data_list_add)) + new_data_list = new_data_list + new_data_list_add + if result.sum() != 0: + indices = np.where(result == 1) + failed_graphs = [failed_graphs[i] for i in indices[0]] + logger.info(f'Minimized not Completed:{receptor_path}, {len(failed_graphs)} sdf not be minimized by default forcefield , try use gaff-2.11 forcefield!') + else: + failed_graphs = [] + return new_data_list,failed_graphs +@logger.catch +def sampling(input_data_list, model, inference_steps, tr_schedule, rot_schedule, tor_schedule, device, t_to_sigma, model_args, + no_random=False, ode=False, visualization_list=None, confidence_model=None, confidence_data_list=None, + confidence_model_args=None, batch_size=32, no_final_step_noise=False,args = None): + data_list = input_data_list + N = len(data_list) + pred_score = [] + for t_idx in range(inference_steps): + # use prediction score as a ranking metric , implemented by caoduanhua + # pred_score = [] + t_tr, t_rot, t_tor = tr_schedule[t_idx], rot_schedule[t_idx], tor_schedule[t_idx] + dt_tr = tr_schedule[t_idx] - tr_schedule[t_idx + 1] if t_idx < inference_steps - 1 else tr_schedule[t_idx] + dt_rot = rot_schedule[t_idx] - rot_schedule[t_idx + 1] if t_idx < inference_steps - 1 else rot_schedule[t_idx] + dt_tor = tor_schedule[t_idx] - tor_schedule[t_idx + 1] if t_idx < inference_steps - 1 else tor_schedule[t_idx] + + loader = DataLoader(data_list, batch_size=batch_size) + new_data_list = [] + + for complex_graph_batch in loader: + b = complex_graph_batch.num_graphs + complex_graph_batch = complex_graph_batch.to(device) + tr_sigma, rot_sigma, tor_sigma = t_to_sigma(t_tr, t_rot, t_tor) + set_time(complex_graph_batch, t_tr, t_rot, t_tor, b, model_args.all_atoms, device) + with torch.no_grad(): + tr_score, rot_score, tor_score = model(complex_graph_batch) + + # + + tr_g = tr_sigma * torch.sqrt(torch.tensor(2 * np.log(model_args.tr_sigma_max / model_args.tr_sigma_min))) + rot_g = 2 * rot_sigma * torch.sqrt(torch.tensor(np.log(model_args.rot_sigma_max / model_args.rot_sigma_min))) + + if ode: + tr_perturb = (0.5 * tr_g ** 2 * dt_tr * tr_score.cpu()).cpu() + rot_perturb = (0.5 * rot_score.cpu() * dt_rot * rot_g ** 2).cpu() + else: + tr_z = torch.zeros((b, 3)) if no_random or (no_final_step_noise and t_idx == inference_steps - 1) \ + else torch.normal(mean=0, std=1, size=(b, 3)) + tr_perturb = (tr_g ** 2 * dt_tr * tr_score.cpu() + tr_g * np.sqrt(dt_tr) * tr_z).cpu() + + rot_z = torch.zeros((b, 3)) if no_random or (no_final_step_noise and t_idx == inference_steps - 1) \ + else torch.normal(mean=0, std=1, size=(b, 3)) + rot_perturb = (rot_score.cpu() * dt_rot * rot_g ** 2 + rot_g * np.sqrt(dt_rot) * rot_z).cpu() + + if not model_args.no_torsion: + tor_g = tor_sigma * torch.sqrt(torch.tensor(2 * np.log(model_args.tor_sigma_max / model_args.tor_sigma_min))) + if ode: + tor_perturb = (0.5 * tor_g ** 2 * dt_tor * tor_score.cpu()).numpy() + else: + tor_z = torch.zeros(tor_score.shape) if no_random or (no_final_step_noise and t_idx == inference_steps - 1) \ + else torch.normal(mean=0, std=1, size=tor_score.shape) + tor_perturb = (tor_g ** 2 * dt_tor * tor_score.cpu() + tor_g * np.sqrt(dt_tor) * tor_z).numpy() + else: + tor_perturb = None + + # Apply noise + tor_count_head = 0 + tor_count_tail = 0 + # node_head = 0 + # node_tail = 0 + for i, complex_graph in enumerate(complex_graph_batch.to('cpu').to_data_list()): + # node_tail += complex_graph['ligand'].pos.shape[0] + # complex_graph['ligand']['final_ligand'] = lig_node_attr[node_head:node_tail] + # node_head+=complex_graph['ligand'].pos.shape[0] + # if i==0: + if type(complex_graph['ligand'].mask_rotate) is list: + complex_graph['ligand'].mask_rotate = complex_graph['ligand'].mask_rotate[0] + tor_count_tail += complex_graph['ligand'].mask_rotate.shape[0] + try: + new_data_list.append(modify_conformer(complex_graph, tr_perturb[i:i + 1], rot_perturb[i:i + 1].squeeze(0), + tor_perturb[tor_count_head :tor_count_tail] if not model_args.no_torsion else None)) + except: + new_data_list.append(complex_graph) + tor_count_head += complex_graph['ligand'].mask_rotate.shape[0] + + + data_list = new_data_list + + + if visualization_list is not None: + for idx, visualization in enumerate(visualization_list): + visualization.add((data_list[idx]['ligand'].pos + data_list[idx].original_center).detach().cpu(), + part=1, order=t_idx + 2) + #Before scoring the final conformers, we need to use force field to do energy minimized + if args is not None and args.force_optimize: + + """ + step 1 : load mol to make energy minimize + step 2 : load fixed protein or pocket + """ + try: + receptor_path = data_list[0]["protein_path"] + logger.info('recptor path: {}',receptor_path) + new_data_list,failed_graphs = inferenceFFOptimize(data_list,args,receptor_path,N) + if len(failed_graphs) != 0: + receptor_path = data_list[0]["pocket_path"] + logger.info('Some minimized failed ! Use pocket file to do energy minimized!') + new_data_list_pocket,failed_graphs = inferenceFFOptimize(failed_graphs,args,receptor_path,len(failed_graphs)) + new_data_list += new_data_list_pocket + logger.info('Return sucessed examples: {}',len(new_data_list)) + logger.info('Return failed examples: {}',len(failed_graphs)) + data_list = new_data_list + failed_graphs + + except Exception as e: + error_info = traceback.format_exc() + logger.info(error_info) + + warnings.warn(f'Complex {data_list[0]["name"]} will scoring without energy minimized!') + pass + + + + with torch.no_grad(): + if confidence_model is not None: + loader = DataLoader(data_list, batch_size=batch_size) + # try use forcefields to do energy minimized! + if confidence_data_list is not None: + confidence_loader = iter(DataLoader(confidence_data_list, batch_size=batch_size)) + confidence = [] + for complex_graph_batch in loader: + complex_graph_batch = complex_graph_batch.to(device) + if confidence_data_list is not None: + confidence_complex_graph_batch = next(confidence_loader).to(device) + confidence_complex_graph_batch['ligand'].pos = complex_graph_batch['ligand'].pos + # confidence need all_atoms or not + set_time(confidence_complex_graph_batch, 0, 0, 0, N, confidence_model_args.all_atoms, device) + confidence.append(confidence_model(confidence_complex_graph_batch)[-1]) + else: + b = complex_graph_batch.num_graphs + set_time(complex_graph_batch, 0, 0, 0, b, confidence_model_args.all_atoms, device) + confidence.append(confidence_model(complex_graph_batch)[-1]) + confidence = torch.cat(confidence, dim=0) + else: + confidence = None + if confidence is not None: + pred_score = confidence + + return data_list, pred_score diff --git a/model/utils/so3.py b/model/utils/so3.py new file mode 100644 index 0000000000000000000000000000000000000000..e3a94baae11eb9b4bd89e5bcc7e813d2c1fa516b --- /dev/null +++ b/model/utils/so3.py @@ -0,0 +1,100 @@ +import os +import numpy as np +import torch +from scipy.spatial.transform import Rotation + +MIN_EPS, MAX_EPS, N_EPS = 0.01, 2, 1000 +X_N = 2000 + +""" + Preprocessing for the SO(3) sampling and score computations, truncated infinite series are computed and then + cached to memory, therefore the precomputation is only run the first time the repository is run on a machine +""" + +omegas = np.linspace(0, np.pi, X_N + 1)[1:] + + +def _compose(r1, r2): # R1 @ R2 but for Euler vecs + return Rotation.from_matrix(Rotation.from_rotvec(r1).as_matrix() @ Rotation.from_rotvec(r2).as_matrix()).as_rotvec() + + +def _expansion(omega, eps, L=2000): # the summation term only + p = 0 + for l in range(L): + p += (2 * l + 1) * np.exp(-l * (l + 1) * eps**2) * np.sin(omega * (l + 1 / 2)) / np.sin(omega / 2) + return p + + +def _density(expansion, omega, marginal=True): # if marginal, density over [0, pi], else over SO(3) + if marginal: + return expansion * (1 - np.cos(omega)) / np.pi + else: + return expansion / 8 / np.pi ** 2 # the constant factor doesn't affect any actual calculations though + + +def _score(exp, omega, eps, L=2000): # score of density over SO(3) + dSigma = 0 + for l in range(L): + hi = np.sin(omega * (l + 1 / 2)) + dhi = (l + 1 / 2) * np.cos(omega * (l + 1 / 2)) + lo = np.sin(omega / 2) + dlo = 1 / 2 * np.cos(omega / 2) + dSigma += (2 * l + 1) * np.exp(-l * (l + 1) * eps**2) * (lo * dhi - hi * dlo) / lo ** 2 + return dSigma / exp + + +tmp_path = os.environ['precomputed_arrays'] +print(tmp_path) +if os.path.exists(os.path.join(tmp_path,'.so3_omegas_array2.npy')): + _omegas_array = np.load(os.path.join(tmp_path,'.so3_omegas_array2.npy')) + _cdf_vals = np.load(os.path.join(tmp_path,'.so3_cdf_vals2.npy')) + _score_norms = np.load(os.path.join(tmp_path,'.so3_score_norms2.npy')) + _exp_score_norms = np.load(os.path.join(tmp_path,'.so3_exp_score_norms2.npy')) +else: + print("Precomputing and saving to cache SO(3) distribution table") + _eps_array = 10 ** np.linspace(np.log10(MIN_EPS), np.log10(MAX_EPS), N_EPS) + _omegas_array = np.linspace(0, np.pi, X_N + 1)[1:] + + _exp_vals = np.asarray([_expansion(_omegas_array, eps) for eps in _eps_array]) + _pdf_vals = np.asarray([_density(_exp, _omegas_array, marginal=True) for _exp in _exp_vals]) + _cdf_vals = np.asarray([_pdf.cumsum() / X_N * np.pi for _pdf in _pdf_vals]) + _score_norms = np.asarray([_score(_exp_vals[i], _omegas_array, _eps_array[i]) for i in range(len(_eps_array))]) + + _exp_score_norms = np.sqrt(np.sum(_score_norms**2 * _pdf_vals, axis=1) / np.sum(_pdf_vals, axis=1) / np.pi) + os.makedirs(tmp_path, exist_ok=True) + np.save(os.path.join(tmp_path,'.so3_omegas_array2.npy'), _omegas_array) + np.save(os.path.join(tmp_path,'.so3_cdf_vals2.npy'), _cdf_vals) + np.save(os.path.join(tmp_path,'.so3_score_norms2.npy'), _score_norms) + np.save(os.path.join(tmp_path,'.so3_exp_score_norms2.npy'), _exp_score_norms) + + + +def sample(eps): + eps_idx = (np.log10(eps) - np.log10(MIN_EPS)) / (np.log10(MAX_EPS) - np.log10(MIN_EPS)) * N_EPS + eps_idx = np.clip(np.around(eps_idx).astype(int), a_min=0, a_max=N_EPS - 1) + + x = np.random.rand() + return np.interp(x, _cdf_vals[eps_idx], _omegas_array) + + +def sample_vec(eps): + # sample uniform on sphere over SO(3) + x = np.random.randn(3) + x /= np.linalg.norm(x) + return x * sample(eps) + + +def score_vec(eps, vec): + eps_idx = (np.log10(eps) - np.log10(MIN_EPS)) / (np.log10(MAX_EPS) - np.log10(MIN_EPS)) * N_EPS + eps_idx = np.clip(np.around(eps_idx).astype(int), a_min=0, a_max=N_EPS - 1) + + om = np.linalg.norm(vec) + return np.interp(om, _omegas_array, _score_norms[eps_idx]) * vec / om + + +def score_norm(eps): + eps = eps.numpy() + eps_idx = (np.log10(eps) - np.log10(MIN_EPS)) / (np.log10(MAX_EPS) - np.log10(MIN_EPS)) * N_EPS + eps_idx = np.clip(np.around(eps_idx).astype(int), a_min=0, a_max=N_EPS-1) + return torch.from_numpy(_exp_score_norms[eps_idx]).float() + diff --git a/model/utils/torsion.py b/model/utils/torsion.py new file mode 100644 index 0000000000000000000000000000000000000000..943365596b61b51c8a8c1a695ad8e18f3b00201b --- /dev/null +++ b/model/utils/torsion.py @@ -0,0 +1,99 @@ +import networkx as nx +import numpy as np +import torch, copy +from scipy.spatial.transform import Rotation as R +from torch_geometric.utils import to_networkx +from torch_geometric.data import Data + +""" + Preprocessing and computation for torsional updates to conformers +""" + + +def get_transformation_mask(pyg_data): + + G = to_networkx(pyg_data.to_homogeneous(), to_undirected=False) + + to_rotate = [] + edges = pyg_data['ligand', 'ligand'].edge_index.T.numpy() + # undireted graph, so edges are duplicated, only keep one torsion per edge + for i in range(0, edges.shape[0], 2): + assert edges[i, 0] == edges[i+1, 1] + + G2 = G.to_undirected() + G2.remove_edge(*edges[i]) + if not nx.is_connected(G2): + l = list(sorted(nx.connected_components(G2), key=len)[0]) + if len(l) > 1: + + if edges[i, 0] in l: + to_rotate.append([]) + to_rotate.append(l) + else: + to_rotate.append(l) + to_rotate.append([]) + continue + to_rotate.append([]) + to_rotate.append([]) + + mask_edges = np.asarray([0 if len(l) == 0 else 1 for l in to_rotate], dtype=bool) + mask_rotate = np.zeros((np.sum(mask_edges), len(G.nodes())), dtype=bool) + idx = 0 + for i in range(len(G.edges())): + if mask_edges[i]: + mask_rotate[idx][np.asarray(to_rotate[i], dtype=int)] = True + idx += 1 + + return mask_edges, mask_rotate + + +def modify_conformer_torsion_angles(pos, edge_index, mask_rotate, torsion_updates, as_numpy=False): + pos = copy.deepcopy(pos) + if type(pos) != np.ndarray: pos = pos.cpu().numpy() + + for idx_edge, e in enumerate(edge_index.cpu().numpy()): + if torsion_updates[idx_edge] == 0: + continue + u, v = e[0], e[1] + + # check if need to reverse the edge, v should be connected to the part that gets rotated + + if type(mask_rotate) is list: + mask_rotate = mask_rotate[0] + assert not mask_rotate[idx_edge, u] + assert mask_rotate[idx_edge, v] + + rot_vec = pos[u] - pos[v] # convention: positive rotation if pointing inwards + rot_vec = rot_vec * torsion_updates[idx_edge] / np.linalg.norm(rot_vec) # idx_edge! + rot_mat = R.from_rotvec(rot_vec).as_matrix() + pos[mask_rotate[idx_edge]] = (pos[mask_rotate[idx_edge]] - pos[v]) @ rot_mat.T + pos[v] + if not as_numpy: pos = torch.from_numpy(pos.astype(np.float32)) + return pos + + +def perturb_batch(data, torsion_updates, split=False, return_updates=False): + if type(data) is Data: + return modify_conformer_torsion_angles(data.pos, + data.edge_index.T[data.edge_mask], + data.mask_rotate, torsion_updates) + pos_new = [] if split else copy.deepcopy(data.pos) + edges_of_interest = data.edge_index.T[data.edge_mask] + idx_node = 0 + idx_edges = 0 + torsion_update_list = [] + for i, mask_rotate in enumerate(data.mask_rotate): + pos = data.pos[idx_node:idx_node + mask_rotate.shape[1]] + edges = edges_of_interest[idx_edges:idx_edges + mask_rotate.shape[0]] - idx_node + torsion_update = torsion_updates[idx_edges:idx_edges + mask_rotate.shape[0]] + torsion_update_list.append(torsion_update) + pos_new_ = modify_conformer_torsion_angles(pos, edges, mask_rotate, torsion_update) + if split: + pos_new.append(pos_new_) + else: + pos_new[idx_node:idx_node + mask_rotate.shape[1]] = pos_new_ + + idx_node += mask_rotate.shape[1] + idx_edges += mask_rotate.shape[0] + if return_updates: + return pos_new, torsion_update_list + return pos_new \ No newline at end of file diff --git a/model/utils/torus.py b/model/utils/torus.py new file mode 100644 index 0000000000000000000000000000000000000000..ce0b95c000c85e4b1d541e737a6c7d8c60fcf7b8 --- /dev/null +++ b/model/utils/torus.py @@ -0,0 +1,85 @@ +import numpy as np +import tqdm +import os + +""" + Preprocessing for the SO(2)/torus sampling and score computations, truncated infinite series are computed and then + cached to memory, therefore the precomputation is only run the first time the repository is run on a machine +""" + + +def p(x, sigma, N=10): + p_ = 0 + for i in tqdm.trange(-N, N + 1): + p_ += np.exp(-(x + 2 * np.pi * i) ** 2 / 2 / sigma ** 2) + return p_ + + +def grad(x, sigma, N=10): + p_ = 0 + for i in tqdm.trange(-N, N + 1): + p_ += (x + 2 * np.pi * i) / sigma ** 2 * np.exp(-(x + 2 * np.pi * i) ** 2 / 2 / sigma ** 2) + return p_ + + +X_MIN, X_N = 1e-5, 5000 # relative to pi +SIGMA_MIN, SIGMA_MAX, SIGMA_N = 3e-3, 2, 5000 # relative to pi + +x = 10 ** np.linspace(np.log10(X_MIN), 0, X_N + 1) * np.pi +sigma = 10 ** np.linspace(np.log10(SIGMA_MIN), np.log10(SIGMA_MAX), SIGMA_N + 1) * np.pi + +tmp_path = os.environ['precomputed_arrays'] +print(tmp_path) +if os.path.exists(os.path.join(tmp_path,'.p.npy')): + p_ = np.load(os.path.join(tmp_path,'.p.npy')) + score_ = np.load(os.path.join(tmp_path,'.score.npy')) +else: + print("Precomputing and saving to cache torus distribution table") + p_ = p(x, sigma[:, None], N=100) + np.save(os.path.join(tmp_path,'.p.npy'), p_) + + score_ = grad(x, sigma[:, None], N=100) / p_ + np.save(os.path.join(tmp_path,'.score.npy'), score_) + + +def score(x, sigma): + x = (x + np.pi) % (2 * np.pi) - np.pi + sign = np.sign(x) + x = np.log(np.abs(x) / np.pi) + x = (x - np.log(X_MIN)) / (0 - np.log(X_MIN)) * X_N + x = np.round(np.clip(x, 0, X_N)).astype(int) + sigma = np.log(sigma / np.pi) + sigma = (sigma - np.log(SIGMA_MIN)) / (np.log(SIGMA_MAX) - np.log(SIGMA_MIN)) * SIGMA_N + sigma = np.round(np.clip(sigma, 0, SIGMA_N)).astype(int) + return -sign * score_[sigma, x] + + +def p(x, sigma): + x = (x + np.pi) % (2 * np.pi) - np.pi + x = np.log(np.abs(x) / np.pi) + x = (x - np.log(X_MIN)) / (0 - np.log(X_MIN)) * X_N + x = np.round(np.clip(x, 0, X_N)).astype(int) + sigma = np.log(sigma / np.pi) + sigma = (sigma - np.log(SIGMA_MIN)) / (np.log(SIGMA_MAX) - np.log(SIGMA_MIN)) * SIGMA_N + sigma = np.round(np.clip(sigma, 0, SIGMA_N)).astype(int) + return p_[sigma, x] + + +def sample(sigma): + out = sigma * np.random.randn(*sigma.shape) + out = (out + np.pi) % (2 * np.pi) - np.pi + return out + + +score_norm_ = score( + sample(sigma[None].repeat(10000, 0).flatten()), + sigma[None].repeat(10000, 0).flatten() +).reshape(10000, -1) +score_norm_ = (score_norm_ ** 2).mean(0) + + +def score_norm(sigma): + sigma = np.log(sigma / np.pi) + sigma = (sigma - np.log(SIGMA_MIN)) / (np.log(SIGMA_MAX) - np.log(SIGMA_MIN)) * SIGMA_N + sigma = np.round(np.clip(sigma, 0, SIGMA_N)).astype(int) + return score_norm_[sigma] diff --git a/model/utils/training.py b/model/utils/training.py new file mode 100644 index 0000000000000000000000000000000000000000..5c07b14297cb40a279e24f7cbbae205c9cc359e3 --- /dev/null +++ b/model/utils/training.py @@ -0,0 +1,358 @@ +import copy + +import numpy as np +from torch_geometric.loader import DataLoader +from tqdm import tqdm +from utils import so3, torus +from utils.sampling import randomize_position, sampling +import torch +from utils.diffusion_utils import get_t_schedule +from torch_geometric.data import Dataset,Data +from loguru import logger +class ListDataset(Dataset): + def __init__(self, list): + super().__init__() + self.data_list = list + def len(self) -> int: + return len(self.data_list) + def get(self, idx: int) -> Data: + return self.data_list[idx] +import gc +def loss_function(tr_pred, rot_pred, tor_pred, data, t_to_sigma, device,tr_weight=1, rot_weight=1, + tor_weight=1, apply_mean=True, no_torsion=False): + tr_sigma, rot_sigma, tor_sigma = t_to_sigma( + *[data.complex_t[noise_type] + for noise_type in ['tr', 'rot', 'tor']]) + mean_dims = (0, 1) if apply_mean else 1 + + + tr_score = data.tr_score + tr_sigma = tr_sigma.unsqueeze(-1) + + tr_loss = ((tr_pred - tr_score) ** 2 * tr_sigma ** 2).mean(dim=mean_dims) + tr_base_loss = (tr_score ** 2 * tr_sigma ** 2).mean(dim=mean_dims) + # rotation component + rot_score = data.rot_score + rot_score_norm = so3.score_norm(rot_sigma.cpu()).unsqueeze(-1).to(device) + rot_loss = (((rot_pred - rot_score) / rot_score_norm) ** 2).mean(dim=mean_dims) + rot_base_loss = ((rot_score / rot_score_norm) ** 2).mean(dim=mean_dims) + # torsion component + if not no_torsion: + + edge_tor_sigma = torch.from_numpy( + np.concatenate(data.tor_sigma_edge)) + + tor_score = data.tor_score + tor_score_norm2 = torch.tensor(torus.score_norm(edge_tor_sigma.cpu().numpy())).float().to(device) + + tor_loss = ((tor_pred - tor_score) ** 2 / tor_score_norm2) + tor_base_loss = ((tor_score ** 2 / tor_score_norm2)) + if apply_mean: + tor_loss, tor_base_loss = tor_loss.mean() * torch.ones(1, dtype=torch.float,device = device), tor_base_loss.mean() * torch.ones(1, dtype=torch.float,device = device) + else: + index = data['ligand'].batch[ + data['ligand', 'ligand'].edge_index[0][data['ligand'].edge_mask]] + num_graphs = data.num_graphs + t_l, t_b_l, c = torch.zeros(num_graphs,device = device), torch.zeros(num_graphs,device = device), torch.zeros(num_graphs,device = device) + + c.index_add_(0, index, torch.ones(tor_loss.shape,device = device)) + c = c + 0.0001 + t_l.index_add_(0, index, tor_loss) + t_b_l.index_add_(0, index, tor_base_loss) + tor_loss, tor_base_loss = t_l / c, t_b_l / c + else: + if apply_mean: + tor_loss, tor_base_loss = torch.zeros(1, dtype=torch.float,device = device), torch.zeros(1, dtype=torch.float,device = device) + else: + tor_loss, tor_base_loss = torch.zeros(len(rot_loss), dtype=torch.float,device = device), torch.zeros(len(rot_loss), dtype=torch.float,device = device) + + loss = tr_loss * tr_weight + rot_loss * rot_weight + tor_loss * tor_weight + + return loss, tr_loss, rot_loss, tor_loss, tr_base_loss, rot_base_loss, tor_base_loss + +class AverageMeter(): + def __init__(self, types, unpooled_metrics=False, intervals=1): + self.types = types + self.intervals = intervals + self.count = 0 if intervals == 1 else torch.zeros(len(types), intervals) + self.acc = {t: torch.zeros(intervals) for t in types} + self.unpooled_metrics = unpooled_metrics + + def add(self, vals, interval_idx=None): + if self.intervals == 1: + self.count += 1 if vals[0].dim() == 0 else len(vals[0]) + for type_idx, v in enumerate(vals): + self.acc[self.types[type_idx]] += v.sum() if self.unpooled_metrics else v + else: + for type_idx, v in enumerate(vals): + + self.count[type_idx].index_add_(0, interval_idx[type_idx], torch.ones(len(v))) + if not torch.allclose(v, torch.tensor(0.0)): + self.acc[self.types[type_idx]].index_add_(0, interval_idx[type_idx], v) + def summary(self): + if self.intervals == 1: + out = {k: v.item() / self.count for k, v in self.acc.items()} + return out + else: + out = {} + for i in range(self.intervals): + for type_idx, k in enumerate(self.types): + out['int' + str(i) + '_' + k] = ( + list(self.acc.values())[type_idx][i] / self.count[type_idx][i]).item() + return out + + +def train_epoch(model, loader, optimizer, device, t_to_sigma, loss_fn,accelerator,ema_weights): + model.train() + # if mdn_mode: + # + meter = AverageMeter(['loss', 'tr_loss', 'rot_loss', 'tor_loss', 'tr_base_loss', 'rot_base_loss', 'tor_base_loss']) + pbar = tqdm(loader, total=len(loader),disable=not accelerator.is_local_main_process) + for data in pbar: + if device.type == 'cuda' and len(data) == 1 or device.type == 'cpu' and data.num_graphs == 1: + logger.info("Skipping batch of size 1 since otherwise batchnorm would not work.") + optimizer.zero_grad() + try: + tr_pred, rot_pred, tor_pred = model(data) + with accelerator.autocast(): + loss, tr_loss, rot_loss, tor_loss, tr_base_loss, rot_base_loss, tor_base_loss = \ + loss_fn(tr_pred, rot_pred, tor_pred, data=data, t_to_sigma=t_to_sigma, device=device) + if not torch.isnan(loss.mean()): + + # continue + accelerator.backward(loss) + # if accelerator.sync_gradients: + # accelerator.clip_grad_norm_(model.parameters(), max_grad_norm = 1.0) + optimizer.step() + else: + logger.info(f'loss is nan in these data samples: {data.name}') + # continue + loss = torch.nan_to_num(loss) + # gather all loss for plot + loss, tr_loss, rot_loss, tor_loss, tr_base_loss, rot_base_loss, tor_base_loss = \ + accelerator.gather(loss),accelerator.gather(tr_loss), accelerator.gather(rot_loss), \ + accelerator.gather(tor_loss), accelerator.gather(tr_base_loss), accelerator.gather(rot_base_loss), accelerator.gather(tor_base_loss) + + ema_weights.update(model.parameters()) + meter.add([loss.mean().cpu().detach(), tr_loss.mean().cpu().detach(), rot_loss.mean().cpu().detach(), tor_loss.mean().cpu().detach(), tr_base_loss.mean().cpu().detach(), rot_base_loss.mean().cpu().detach(), tor_base_loss.mean().cpu().detach()]) + except RuntimeError as e: + if 'out of memory' in str(e): + logger.info('| WARNING: ran out of memory, skipping batch') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + optimizer.zero_grad() + del data + + gc.collect() + torch.cuda.empty_cache() + continue + elif 'Input mismatch' in str(e): + logger.info('| WARNING: weird torch_cluster error, skipping batch') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + optimizer.zero_grad() + del data + gc.collect() + torch.cuda.empty_cache() + continue + else: + raise e + logger.info('clear last train batch data and model grad') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + del data + gc.collect() + torch.cuda.empty_cache() + return meter.summary() + + +def test_epoch(model, loader, device, t_to_sigma, loss_fn,accelerator, test_sigma_intervals=False,model_type = 'energy_score_model'): + if not model_type == 'energy_score_model': + model.eval() + meter = AverageMeter(['loss', 'tr_loss', 'rot_loss', 'tor_loss', 'tr_base_loss', 'rot_base_loss', 'tor_base_loss'], + unpooled_metrics=True) + + if test_sigma_intervals: + meter_all = AverageMeter( + ['loss', 'tr_loss', 'rot_loss', 'tor_loss', 'tr_base_loss', 'rot_base_loss', 'tor_base_loss'], + unpooled_metrics=True, intervals=10) + + for data in tqdm(loader, total=len(loader),disable=not accelerator.is_local_main_process): + try: + if not model_type == 'energy_score_model': + with torch.no_grad(): + tr_pred, rot_pred, tor_pred = model(data) + else: + tr_pred, rot_pred, tor_pred = model(data) + with accelerator.autocast(): + loss, tr_loss, rot_loss, tor_loss, tr_base_loss, rot_base_loss, tor_base_loss = \ + loss_fn(tr_pred, rot_pred, tor_pred, data=data, t_to_sigma=t_to_sigma, apply_mean=False, device=device) + + + loss, tr_loss, rot_loss, tor_loss, tr_base_loss, rot_base_loss, tor_base_loss = \ + accelerator.gather(loss),accelerator.gather(tr_loss), accelerator.gather(rot_loss), \ + accelerator.gather(tor_loss), accelerator.gather(tr_base_loss), accelerator.gather(rot_base_loss), accelerator.gather(tor_base_loss) + + metrics = [loss.mean().cpu().detach(), tr_loss.mean().cpu().detach(), \ + rot_loss.mean().cpu().detach(), tor_loss.mean().cpu().detach(), \ + tr_base_loss.mean().cpu().detach(), rot_base_loss.mean().cpu().detach(), tor_base_loss.mean().cpu().detach()] + meter.add(metrics) + + + if test_sigma_intervals > 0: + complex_t_tr, complex_t_rot, complex_t_tor = [data.complex_t[noise_type] for + noise_type in ['tr', 'rot', 'tor']] + sigma_index_tr = torch.round(complex_t_tr.cpu() * (10 - 1)).long().to(device) + sigma_index_rot = torch.round(complex_t_rot.cpu() * (10 - 1)).long().to(device) + sigma_index_tor = torch.round(complex_t_tor.cpu() * (10 - 1)).long().to(device) + sigma_index_tr = accelerator.gather(sigma_index_tr).cpu().detach() + sigma_index_rot = accelerator.gather(sigma_index_rot).cpu().detach() + sigma_index_tor = accelerator.gather(sigma_index_tor).cpu().detach() + meter_all.add( + metrics, + [sigma_index_tr, sigma_index_tr, sigma_index_rot, sigma_index_tor, sigma_index_tr, sigma_index_rot, + sigma_index_tor, sigma_index_tr]) + except RuntimeError as e: + if 'out of memory' in str(e): + logger.info('| WARNING: ran out of memory, skipping batch') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + del data + gc.collect() + torch.cuda.empty_cache() + continue + elif 'Input mismatch' in str(e): + logger.info('| WARNING: weird torch_cluster error, skipping batch') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + del data + gc.collect() + torch.cuda.empty_cache() + continue + else: + raise e + logger.info('clear val batch data and model grad') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + del data + gc.collect() + torch.cuda.empty_cache() + out = meter.summary() + if test_sigma_intervals > 0: out.update(meter_all.summary()) + return out + + +def inference_epoch(model, complex_graphs, device, t_to_sigma, args,accelerator): + + t_schedule = get_t_schedule(inference_steps=args.inference_steps) + tr_schedule, rot_schedule, tor_schedule = t_schedule, t_schedule, t_schedule + + dataset = ListDataset(complex_graphs) + loader = DataLoader(dataset=dataset, batch_size=1, shuffle=False) + loader = accelerator.prepare(loader) + rmsds = [] + logger.info(f'dataset size {len(dataset)}') + for orig_complex_graph in tqdm(loader,disable=not accelerator.is_local_main_process): + + data_list = [copy.deepcopy(orig_complex_graph)] + randomize_position(data_list, args.no_torsion, False, args.tr_sigma_max) + + predictions_list = None + confidences = None + failed_convergence_counter = 0 + while predictions_list == None: + try: + predictions_list, confidences = sampling(input_data_list=data_list, model=model.module if device.type=='cuda' else model, + inference_steps=args.inference_steps, + tr_schedule=tr_schedule, rot_schedule=rot_schedule, + tor_schedule=tor_schedule, + device=device, t_to_sigma=t_to_sigma, model_args=args) + except Exception as e: + if 'failed to converge' in str(e): + failed_convergence_counter += 1 + if failed_convergence_counter > 5: + logger.info('| WARNING: SVD failed to converge 5 times - skipping the complex') + break + logger.info('| WARNING: SVD failed to converge - trying again with a new sample') + else: + raise e + if failed_convergence_counter > 5: continue + if args.no_torsion: + orig_complex_graph['ligand'].orig_pos = (orig_complex_graph['ligand'].pos.cpu().numpy() + + orig_complex_graph.original_center.cpu().numpy()) + + filterHs = torch.not_equal(predictions_list[0]['ligand'].x[:, 0], 0).cpu().numpy() + + if isinstance(orig_complex_graph['ligand'].orig_pos, list): + orig_complex_graph['ligand'].orig_pos = orig_complex_graph['ligand'].orig_pos[0] + + ligand_pos = np.asarray( + [complex_graph['ligand'].pos.cpu().numpy()[filterHs] for complex_graph in predictions_list]) + orig_ligand_pos = np.expand_dims( + orig_complex_graph['ligand'].orig_pos[filterHs] - orig_complex_graph.original_center.cpu().numpy(), axis=0) + rmsd = np.sqrt(((ligand_pos - orig_ligand_pos) ** 2).sum(axis=2).mean(axis=1)) + rmsds.append(rmsd) + rmsds = np.array(rmsds) + logger.info(f'rmsd: {rmsds}') + losses = {'rmsds_lt2': (100 * (rmsds < 2).sum() / len(rmsds)), + 'rmsds_lt5': (100 * (rmsds < 5).sum() / len(rmsds))} + del dataset, loader,predictions_list, confidences,ligand_pos, orig_ligand_pos, rmsd,filterHs + gc.collect() + torch.cuda.empty_cache() + return losses +def inference_epoch_parallel(model, complex_graphs, device, t_to_sigma, args,accelerator): + t_schedule = get_t_schedule(inference_steps=args.inference_steps) + tr_schedule, rot_schedule, tor_schedule = t_schedule, t_schedule, t_schedule + + dataset = ListDataset(complex_graphs) + loader = DataLoader(dataset=dataset, batch_size=args.batch_size, shuffle=False) + loader = accelerator.prepare(loader) + rmsds = [] + for orig_complex_graph in tqdm(loader,disable=not accelerator.is_local_main_process): + orig_complex_graph_list = orig_complex_graph.to_data_list() + data_list = [copy.deepcopy(graph) for graph in orig_complex_graph_list ] + randomize_position(data_list, args.no_torsion, False, args.tr_sigma_max) + + predictions_list = None + confidences = None + failed_convergence_counter = 0 + while predictions_list == None: + try: + predictions_list, confidences = sampling(input_data_list=data_list, model=model.module if device.type=='cuda' else model, + inference_steps=args.inference_steps, + tr_schedule=tr_schedule, rot_schedule=rot_schedule, + tor_schedule=tor_schedule, + device=device, t_to_sigma=t_to_sigma, model_args=args) + except Exception as e: + if 'failed to converge' in str(e): + failed_convergence_counter += 1 + if failed_convergence_counter > 5: + logger.info('| WARNING: SVD failed to converge 5 times - skipping the complex') + break + logger.info('| WARNING: SVD failed to converge - trying again with a new sample') + else: + raise e + if failed_convergence_counter > 5: continue + for pos_idx ,(predict_graph,orig_graph) in enumerate(zip(predictions_list,orig_complex_graph_list)): + + filterHs = torch.not_equal(predict_graph['ligand'].x[:, 0], 0) + ligand_pos = predict_graph['ligand'].pos[filterHs].to(model.device) + orig_ligand_pos = orig_graph['ligand'].pos[filterHs].to(model.device) + rmsd = torch.sqrt(((ligand_pos - orig_ligand_pos) ** 2).sum()/(ligand_pos.shape[0])) + rmsds.append(rmsd) + rmsds = torch.stack(rmsds) + + rmsds = accelerator.gather(rmsds) + + losses = {'rmsds_lt2': (100 * (rmsds < 2).sum() / len(rmsds)), + 'rmsds_lt5': (100 * (rmsds < 5).sum() / len(rmsds))} + del dataset, loader,predictions_list, confidences,ligand_pos, orig_ligand_pos, rmsd,filterHs,complex_graphs + gc.collect() + torch.cuda.empty_cache() + return losses \ No newline at end of file diff --git a/model/utils/training_mdn.py b/model/utils/training_mdn.py new file mode 100644 index 0000000000000000000000000000000000000000..b608cdbe9fe1d25a566c98a404c5fb440b1beb22 --- /dev/null +++ b/model/utils/training_mdn.py @@ -0,0 +1,199 @@ +# import copy +import numpy as np +from tqdm import tqdm +import torch +import gc +from torch.distributions import Normal +from loguru import logger +# from training import AverageMeter +# from mdn_utils import mdn_loss_fn +def mdn_loss_fn(pi, sigma, mu, y,dist_threhold=7.0,eps = 1e-10): + mu = torch.clip(torch.nan_to_num(mu,0.0),min=1e-6) + sigma = torch.clip(torch.nan_to_num(sigma,0.0),min=1e-6) + pi = torch.clip(torch.nan_to_num(pi,0.0),min=1e-6) + + """calculate the mdn """ + normal = Normal(mu.real, sigma.real) + loglik = normal.log_prob(y.expand_as(normal.loc)) + loss = -torch.logsumexp(torch.log(pi.real + eps) + loglik, dim=1) + loss = loss[torch.where(y <= dist_threhold)[0]] + loss = loss.mean() + return torch.nan_to_num(loss,0.0) +# def mdn_loss_fn(pi, sigma, mu, y, eps=1e-10): +# normal = Normal(mu, sigma) +# #loss = th.exp(normal.log_prob(y.expand_as(normal.loc))) +# #loss = th.sum(loss * pi, dim=1) +# #loss = -th.log(loss) +# loglik = normal.log_prob(y.expand_as(normal.loc)) +# loss = -th.logsumexp(th.log(pi + eps) + loglik, dim=1) +# return loss +import torch as th + +def mdn_loss_fn_min_diatance_atom(pi, sigma, mu, y,dist_threhold=7.0,eps = 1e-10,topN = 1): + mu = torch.clip(torch.nan_to_num(mu,0.0),min=1e-6) + sigma = torch.clip(torch.nan_to_num(sigma,0.0),min=1e-6) + pi = torch.clip(torch.nan_to_num(pi,0.0),min=1e-6) + + """use ca- pose to calculate the mdn """ + normal = Normal(mu.real, sigma.real) + loglik = normal.log_prob(y.expand_as(normal.loc)) + loss = -torch.logsumexp(torch.log(pi.real + eps) + loglik, dim=1) + loss = loss[torch.where(y <= dist_threhold)[0]] + loss = loss.mean() + return loss +def calculate_probablity(pi, sigma, mu, y,dist_threhold=5.0,eps = 1e-10): + mu = torch.clip(torch.nan_to_num(mu,0.0),min=1e-6) + sigma = torch.clip(torch.nan_to_num(sigma,0.0),min=1e-6) + pi = torch.clip(torch.nan_to_num(pi,0.0),min=1e-6) + normal = Normal(mu.real, sigma.real) + logprob = normal.log_prob(y.expand_as(normal.loc)) + logprob += torch.log(pi.real + eps ) + prob = logprob.exp().sum(1) + prob[torch.where(y > dist_threhold)[0]] = 0. + return prob + +class AverageMeter(): + def __init__(self, types, unpooled_metrics=False, intervals=1): + self.types = types + self.intervals = intervals + self.count = 0 if intervals == 1 else torch.zeros(len(types), intervals) + self.acc = {t: torch.zeros(intervals) for t in types} + self.unpooled_metrics = unpooled_metrics + + def add(self, vals, interval_idx=None): + if self.intervals == 1: + self.count += 1 if vals[0].dim() == 0 else len(vals[0]) + for type_idx, v in enumerate(vals): + self.acc[self.types[type_idx]] += v.sum() if self.unpooled_metrics else v + else: + for type_idx, v in enumerate(vals): + # logger.info(interval_idx[type_idx]) + # logger.info(v) + # logger.info(interval_idx[type_idx], torch.ones(len(v))) + self.count[type_idx].index_add_(0, interval_idx[type_idx], torch.ones(len(v))) + if not torch.allclose(v, torch.tensor(0.0)): + self.acc[self.types[type_idx]].index_add_(0, interval_idx[type_idx], v) + + def summary(self): + if self.intervals == 1: + out = {k: v.item() / self.count for k, v in self.acc.items()} + return out + else: + out = {} + for i in range(self.intervals): + for type_idx, k in enumerate(self.types): + out['int' + str(i) + '_' + k] = ( + list(self.acc.values())[type_idx][i] / self.count[type_idx][i]).item() + return out +def train_mdn_epoch(model, loader, optimizer, device,accelerator,ema_weights): + model.train() + meter = AverageMeter(['loss','mdn_loss_interaction', 'mdn_loss_ligand', 'atom_types_loss', 'bond_types_loss', 'residue_types_loss'], + unpooled_metrics=True) + + for data in loader: + # for data in tqdm(loader, total=len(loader),disable=not accelerator.is_local_main_process): + if device.type == 'cuda' and len(data) == 1 or device.type == 'cpu' and data.num_graphs == 1: + logger.info("Skipping batch of size 1 since otherwise batchnorm would not work.") + optimizer.zero_grad() + try: + # pi, sigma, mu, dist = model(data) + with accelerator.autocast(): + mdn_loss_interaction , mdn_loss_ligand , atom_types_loss , bond_types_loss , residue_types_loss = model(data)#mdn_loss_fn(pi, sigma, mu, dist) + # logger.info(loss) + loss = mdn_loss_interaction + mdn_loss_ligand + 0.001*atom_types_loss + 0.001*bond_types_loss + 0.001*residue_types_loss + accelerator.backward(loss) + optimizer.step() + # gather all loss for plot + mdn_loss_interaction= accelerator.gather(mdn_loss_interaction) + mdn_loss_ligand= accelerator.gather(mdn_loss_ligand) + atom_types_loss= accelerator.gather(atom_types_loss) + bond_types_loss= accelerator.gather(bond_types_loss) + residue_types_loss= accelerator.gather(residue_types_loss) + loss= accelerator.gather(loss) + # logger.info('loss val: ',loss.mean().cpu().detach()) + metrics = [loss.mean().cpu().detach(),mdn_loss_interaction.mean().cpu().detach() , mdn_loss_ligand.mean().cpu().detach() , atom_types_loss.mean().cpu().detach() , bond_types_loss.mean().cpu().detach() , residue_types_loss.mean().cpu().detach()] + meter.add(metrics) + # logger.info('loss train: ',loss.mean().cpu().detach()) + ema_weights.update(model.parameters()) + # meter.add([loss.mean().cpu().detach()]) + except RuntimeError as e: + if 'out of memory' in str(e): + logger.info('| WARNING: ran out of memory, skipping batch') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + optimizer.zero_grad() + del data + # loss = 0.0*sum([p.sum() for p in model.parameters() if p.requires_grad]) + # accelerator.backward(loss) + # optimizer.step() + gc.collect() + torch.cuda.empty_cache() + continue + elif 'Input mismatch' in str(e): + logger.info('| WARNING: weird torch_cluster error, skipping batch') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + optimizer.zero_grad() + del data + gc.collect() + torch.cuda.empty_cache() + continue + else: + raise e + return meter.summary() + + +def test_mdn_epoch(model, loader, device,accelerator, test_sigma_intervals=False): + model.eval() + meter = AverageMeter(['loss','mdn_loss_interaction', 'mdn_loss_ligand', 'atom_types_loss', 'bond_types_loss', 'residue_types_loss'], + unpooled_metrics=True) + + if test_sigma_intervals: + meter_all = AverageMeter( + ['loss'], + unpooled_metrics=True, intervals=10) + + for data in loader: + try: + with torch.no_grad(): + # pi, sigma, mu, dist,_ = model(data) + with accelerator.autocast(): + mdn_loss_interaction , mdn_loss_ligand , atom_types_loss , bond_types_loss , residue_types_loss,_ = model(data)#mdn_loss_fn(pi, sigma, mu, dist) + loss = mdn_loss_interaction + mdn_loss_ligand + 0.001*atom_types_loss + 0.001*bond_types_loss + 0.001*residue_types_loss + mdn_loss_interaction= accelerator.gather(mdn_loss_interaction) + mdn_loss_ligand= accelerator.gather(mdn_loss_ligand) + atom_types_loss= accelerator.gather(atom_types_loss) + bond_types_loss= accelerator.gather(bond_types_loss) + residue_types_loss= accelerator.gather(residue_types_loss) + loss= accelerator.gather(loss) + # logger.info('loss val: ',loss.mean().cpu().detach()) + metrics = [loss.mean().cpu().detach(),mdn_loss_interaction.mean().cpu().detach() , mdn_loss_ligand.mean().cpu().detach() , atom_types_loss.mean().cpu().detach() , bond_types_loss.mean().cpu().detach() , residue_types_loss.mean().cpu().detach()] + meter.add(metrics) + + except RuntimeError as e: + if 'out of memory' in str(e): + logger.info('| WARNING: ran out of memory, skipping batch') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + del data + gc.collect() + torch.cuda.empty_cache() + continue + elif 'Input mismatch' in str(e): + logger.info('| WARNING: weird torch_cluster error, skipping batch') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + del data + gc.collect() + torch.cuda.empty_cache() + continue + else: + raise e + + out = meter.summary() + # if test_sigma_intervals > 0: out.update(meter_all.summary()) + return out \ No newline at end of file diff --git a/model/utils/utils.py b/model/utils/utils.py new file mode 100644 index 0000000000000000000000000000000000000000..c7f0930ae9adb2c7d658f3e848ec8fb93399ef3d --- /dev/null +++ b/model/utils/utils.py @@ -0,0 +1,277 @@ +import os +import subprocess +import warnings +from datetime import datetime +import signal +from contextlib import contextmanager +import numpy as np +import torch +import yaml +from rdkit import Chem +from rdkit.Chem import RemoveHs, MolToPDBFile +from torch_geometric.nn.data_parallel import DataParallel + +from models.surface_score_model_v3 import TensorProductScoreModel as SurfaceScoreModelV3 + +from models.mdn_score_model_v6 import TensorProductScoreModelV6 as ConfidenceCGScoreModelV6 +# from models.score_model_mdn_energy_v1 import TensorProductEnergyModel +from utils.diffusion_utils import get_timestep_embedding +from spyrmsd import rmsd, molecule + + +def get_obrmsd(mol1_path, mol2_path, cache_name=None): + cache_name = datetime.now().strftime('date%d-%m_time%H-%M-%S.%f') if cache_name is None else cache_name + os.makedirs(".openbabel_cache", exist_ok=True) + if not isinstance(mol1_path, str): + MolToPDBFile(mol1_path, '.openbabel_cache/obrmsd_mol1_cache.pdb') + mol1_path = '.openbabel_cache/obrmsd_mol1_cache.pdb' + if not isinstance(mol2_path, str): + MolToPDBFile(mol2_path, '.openbabel_cache/obrmsd_mol2_cache.pdb') + mol2_path = '.openbabel_cache/obrmsd_mol2_cache.pdb' + with warnings.catch_warnings(): + warnings.simplefilter("ignore") + return_code = subprocess.run(f"obrms {mol1_path} {mol2_path} > .openbabel_cache/obrmsd_{cache_name}.rmsd", + shell=True) + print(return_code) + obrms_output = read_strings_from_txt(f".openbabel_cache/obrmsd_{cache_name}.rmsd") + rmsds = [line.split(" ")[-1] for line in obrms_output] + return np.array(rmsds, dtype=np.float) + + +def remove_all_hs(mol,santize=None): + params = Chem.RemoveHsParameters() + params.removeAndTrackIsotopes = True + params.removeDefiningBondStereo = True + params.removeDegreeZero = True + params.removeDummyNeighbors = True + params.removeHigherDegrees = True + params.removeHydrides = True + params.removeInSGroups = True + params.removeIsotopes = True + params.removeMapped = True + params.removeNonimplicit = True + params.removeOnlyHNeighbors = True + params.removeWithQuery = True + params.removeWithWedgedBond = True + if santize is not None: + params.sanitize = santize + return RemoveHs(mol, params) + + +def read_strings_from_txt(path): + # every line will be one element of the returned list + with open(path) as file: + lines = file.readlines() + return [line.rstrip() for line in lines] + + +def save_yaml_file(path, content): + assert isinstance(path, str), f'path must be a string, got {path} which is a {type(path)}' + content = yaml.dump(data=content) + if '/' in path and os.path.dirname(path) and not os.path.exists(os.path.dirname(path)): + os.makedirs(os.path.dirname(path),exist_ok=True) + with open(path, 'w') as f: + f.write(content) + +# from accelerate.utils import DummyOptim,DummyScheduler +def get_optimizer_and_scheduler(args, model, accelerator,scheduler_mode='min'): + optimizer_cls = ( + torch.optim.AdamW + if accelerator.state.deepspeed_plugin is None + or "optimizer" not in accelerator.state.deepspeed_plugin.deepspeed_config + else None #DummyOptim + ) + optimizer = optimizer_cls(filter(lambda p: p.requires_grad, model.parameters()), lr=args.lr, weight_decay=args.w_decay) + + if args.scheduler == 'plateau': + # scheduler = torch.optim.lr_scheduler.ReduceLROnPlateau(optimizer, mode=scheduler_mode, factor=0.7, + # patience=args.scheduler_patience, min_lr=args.lr / 100) + + if ( + accelerator.state.deepspeed_plugin is None + or "scheduler" not in accelerator.state.deepspeed_plugin.deepspeed_config + ): + scheduler = torch.optim.lr_scheduler.ReduceLROnPlateau(optimizer, mode=scheduler_mode, factor=0.7, + patience=args.scheduler_patience, min_lr=args.lr / 100) + # else: + # lr_scheduler = DummyScheduler( + # optimizer, total_num_steps=args.max_train_steps, warmup_num_steps=args.num_warmup_steps + # ) + else: + print('No scheduler') + scheduler = None + return optimizer, scheduler +def get_model(args, device, t_to_sigma, no_parallel=False, model_type='score_model'): + # ['score_model','mdn_model','energy_score_model'] + timestep_emb_func = get_timestep_embedding( + embedding_type=args.embedding_type, + embedding_dim=args.sigma_embed_dim, + embedding_scale=args.embedding_scale) + lm_embedding_type = None + if args.esm_embeddings_path is not None: lm_embedding_type = 'esm' + if model_type == 'mdn_model': + model_class = ConfidenceCGScoreModelV6 + model = model_class(args,t_to_sigma=t_to_sigma, + device=device, + no_torsion=args.no_torsion, + timestep_emb_func=timestep_emb_func, + num_conv_layers=args.num_conv_layers, + lig_max_radius=args.max_radius, + scale_by_sigma=args.scale_by_sigma, + sigma_embed_dim=args.sigma_embed_dim, + ns=args.ns, nv=args.nv, + distance_embed_dim=args.distance_embed_dim, + cross_distance_embed_dim=args.cross_distance_embed_dim, + batch_norm=not args.no_batch_norm, + dropout=args.dropout, + use_second_order_repr=args.use_second_order_repr, + cross_max_distance=args.cross_max_distance, + dynamic_max_cross=args.dynamic_max_cross, + lm_embedding_type=lm_embedding_type, + mdn_dropout=args.mdn_dropout,n_gaussians = args.n_gaussians) + + elif model_type == 'surface_score_model': + + model_class = SurfaceScoreModelV3 + + model = model_class(t_to_sigma=t_to_sigma, + device=device, + no_torsion=args.no_torsion, + timestep_emb_func=timestep_emb_func, + num_conv_layers=args.num_conv_layers, + lig_max_radius=args.max_radius, + scale_by_sigma=args.scale_by_sigma, + sigma_embed_dim=args.sigma_embed_dim, + ns=args.ns, nv=args.nv, + distance_embed_dim=args.distance_embed_dim, + cross_distance_embed_dim=args.cross_distance_embed_dim, + batch_norm=not args.no_batch_norm, + dropout=args.dropout, + use_second_order_repr=args.use_second_order_repr, + cross_max_distance=args.cross_max_distance, + dynamic_max_cross=args.dynamic_max_cross, + lm_embedding_type=lm_embedding_type, + ) + else: + raise f'not support {model_type} type model setup' + + model.to(device) + return model + + +def get_symmetry_rmsd(mol, coords1, coords2, mol2=None): + with time_limit(10): + mol = molecule.Molecule.from_rdkit(mol) + mol2 = molecule.Molecule.from_rdkit(mol2) if mol2 is not None else mol2 + mol2_atomicnums = mol2.atomicnums if mol2 is not None else mol.atomicnums + mol2_adjacency_matrix = mol2.adjacency_matrix if mol2 is not None else mol.adjacency_matrix + RMSD = rmsd.symmrmsd( + coords1, + coords2, + mol.atomicnums, + mol2_atomicnums, + mol.adjacency_matrix, + mol2_adjacency_matrix, + ) + return RMSD + + +class TimeoutException(Exception): pass + + +@contextmanager +def time_limit(seconds): + def signal_handler(signum, frame): + raise TimeoutException("Timed out!") + + signal.signal(signal.SIGALRM, signal_handler) + signal.alarm(seconds) + try: + yield + finally: + signal.alarm(0) + + +class ExponentialMovingAverage: + """ from https://github.com/yang-song/score_sde_pytorch/blob/main/models/ema.py + Maintains (exponential) moving average of a set of parameters. """ + + def __init__(self, parameters, decay, use_num_updates=True): + """ + Args: + parameters: Iterable of `torch.nn.Parameter`; usually the result of + `model.parameters()`. + decay: The exponential decay. + use_num_updates: Whether to use number of updates when computing + averages. + """ + if decay < 0.0 or decay > 1.0: + raise ValueError('Decay must be between 0 and 1') + self.decay = decay + self.num_updates = 0 if use_num_updates else None + self.shadow_params = [p.clone().detach() + for p in parameters if p.requires_grad] + self.collected_params = [] + + def update(self, parameters): + """ + Update currently maintained parameters. + Call this every time the parameters are updated, such as the result of + the `optimizer.step()` call. + Args: + parameters: Iterable of `torch.nn.Parameter`; usually the same set of + parameters used to initialize this object. + """ + decay = self.decay + if self.num_updates is not None: + self.num_updates += 1 + decay = min(decay, (1 + self.num_updates) / (10 + self.num_updates)) + one_minus_decay = 1.0 - decay + with torch.no_grad(): + parameters = [p for p in parameters if p.requires_grad] + for s_param, param in zip(self.shadow_params, parameters): + s_param.sub_(one_minus_decay * (s_param - param)) + + def copy_to(self, parameters): + """ + Copy current parameters into given collection of parameters. + Args: + parameters: Iterable of `torch.nn.Parameter`; the parameters to be + updated with the stored moving averages. + """ + parameters = [p for p in parameters if p.requires_grad] + for s_param, param in zip(self.shadow_params, parameters): + if param.requires_grad: + param.data.copy_(s_param.data) + + def store(self, parameters): + """ + Save the current parameters for restoring later. + Args: + parameters: Iterable of `torch.nn.Parameter`; the parameters to be + temporarily stored. + """ + self.collected_params = [param.clone() for param in parameters] + + def restore(self, parameters): + """ + Restore the parameters stored with the `store` method. + Useful to validate the model with EMA parameters without affecting the + original optimization process. Store the parameters before the + `copy_to` method. After validation (or model saving), use this to + restore the former parameters. + Args: + parameters: Iterable of `torch.nn.Parameter`; the parameters to be + updated with the stored parameters. + """ + for c_param, param in zip(self.collected_params, parameters): + param.data.copy_(c_param.data) + + def state_dict(self): + return dict(decay=self.decay, num_updates=self.num_updates, + shadow_params=self.shadow_params) + + def load_state_dict(self, state_dict, device): + self.decay = state_dict['decay'] + self.num_updates = state_dict['num_updates'] + self.shadow_params = [tensor.to(device) for tensor in state_dict['shadow_params']] diff --git a/model/utils/visualise.py b/model/utils/visualise.py new file mode 100644 index 0000000000000000000000000000000000000000..fc6554296ed9a394a37646c79fa3208828eff8bd --- /dev/null +++ b/model/utils/visualise.py @@ -0,0 +1,52 @@ +from rdkit.Chem.rdmolfiles import MolToPDBBlock, MolToPDBFile +import rdkit.Chem +from rdkit import Geometry +from collections import defaultdict +import copy +import numpy as np +import torch + + +class PDBFile: + def __init__(self, mol): + self.parts = defaultdict(dict) + self.mol = copy.deepcopy(mol) + [self.mol.RemoveConformer(j) for j in range(mol.GetNumConformers()) if j] + def add(self, coords, order, part=0, repeat=1): + if type(coords) in [rdkit.Chem.Mol, rdkit.Chem.RWMol]: + block = MolToPDBBlock(coords).split('\n')[:-2] + self.parts[part][order] = {'block': block, 'repeat': repeat} + return + elif type(coords) is np.ndarray: + coords = coords.astype(np.float64) + elif type(coords) is torch.Tensor: + coords = coords.double().numpy() + for i in range(coords.shape[0]): + self.mol.GetConformer(0).SetAtomPosition(i, Geometry.Point3D(coords[i, 0], coords[i, 1], coords[i, 2])) + block = MolToPDBBlock(self.mol).split('\n')[:-2] + self.parts[part][order] = {'block': block, 'repeat': repeat} + + def write(self, path=None, limit_parts=None): + is_first = True + str_ = '' + for part in sorted(self.parts.keys()): + if limit_parts and part >= limit_parts: + break + part = self.parts[part] + keys_positive = sorted(filter(lambda x: x >=0, part.keys())) + keys_negative = sorted(filter(lambda x: x < 0, part.keys())) + keys = list(keys_positive) + list(keys_negative) + for key in keys: + block = part[key]['block'] + times = part[key]['repeat'] + for _ in range(times): + if not is_first: + block = [line for line in block if 'CONECT' not in line] + is_first = False + str_ += 'MODEL\n' + str_ += '\n'.join(block) + str_ += '\nENDMDL\n' + if not path: + return str_ + with open(path, 'w') as f: + f.write(str_) \ No newline at end of file diff --git a/scripts/bash_scripts/test_scripts/eval_samples.sh b/scripts/bash_scripts/test_scripts/eval_samples.sh new file mode 100644 index 0000000000000000000000000000000000000000..ba9a954c49b90addede2157065691a8fe5836937 --- /dev/null +++ b/scripts/bash_scripts/test_scripts/eval_samples.sh @@ -0,0 +1,183 @@ +#!/bin/bash +cat << 'EOF' + ____ _ _ _ _ _ _ ____ _ _____ ____ _ _ ____ _ _ ____ _ ____ _ _ + ____ __ ____ _ ____ _ __ __ _ + / ___| _ _ _ __ / _| _ \ ___ ___| | __ | __ ) ___| |_ __ _ \ \ / /__ _ __ ___(_) ___ _ __ + \___ \| | | | '__| |_| | | |/ _ \ / __| |/ / | _ \ / _ \ __/ _` | \ \ / / _ \ '__/ __| |/ _ \| '_ \ + ___) | |_| | | | _| |_| | (_) | (__| < | |_) | __/ || (_| | \ V / __/ | \__ \ | (_) | | | | + |____/ \__,_|_| |_| |____/ \___/ \___|_|\_\ |____/ \___|\__\__,_| \_/ \___|_| |___/_|\___/|_| |_| + + + ____ _ _ _ _ _ _ ____ _ _____ ____ _ _ ____ _ _ ____ _ ____ _ _ +EOF + +# This script is used to run SurfDock on test samples +source ~/miniforge3/bin/activate SurfDock +path=$(readlink -f "$0") +SurfDockdir="$(dirname "$(dirname "$(dirname "$(dirname "$path")")")")" +SurfDockdir=${SurfDockdir} +echo SurfDockdir : ${SurfDockdir} + +temp="$(dirname "${SurfDockdir}")" +model_temp=${SurfDockdir} + +#------------------------------------------------------------------------------------------------# +#------------------------------------ Step0 : Setup Params --------------------------------------# +#------------------------------------------------------------------------------------------------# +echo '------------------------------------ Step1 : Setup Params --------------------------------------' +export precomputed_arrays="${temp}/precomputed/precomputed_arrays" +gpu_string="0" +echo "Using GPU devices: ${gpu_string}" +IFS=',' read -ra gpu_array <<< "$gpu_string" +NUM_GPUS=${#gpu_array[@]} +export CUDA_VISIBLE_DEVICES=${gpu_string} +main_process_port=2951${gpu_array[-1]} +n_jobs=30 +project_name='SurfDock_eval_samples_skip_target_processed' +## Please set the path to the input data +data_dir=${SurfDockdir}/model/data/Screen_sample_dirs/test_samples +esmbedding_dir=${temp}/Eval_result/processed_data/${project_name}/test_samples_esmbedding +# Set default value for target_have_processed if not already set +target_have_processed=${target_have_processed:-true} +## Please set the path to save the surface file and pocket file +surface_out_dir=${temp}/Eval_result/processed_data/${project_name}/test_samples_8A_surface +## Please set the path to the output csv file +out_csv_dir=${temp}/Eval_result/processed_data/${project_name}/input_csv_files/ +out_csv_file=${out_csv_dir}/test_samples.csv +# project_name='SurfDock_Screen_samples/repeat5' +docking_out_dir=${temp}/Eval_result/docking_result/${project_name} + +mkdir -p $surface_out_dir +if [ "$target_have_processed" = true ]; then + echo "Target structure has been processed, skipping this step." +else + echo "Processing target structure with OpenBabel..." + export BABEL_LIBDIR=~/miniforge3/envs/SurfDock/lib/openbabel/3.1.0 + command=` + python ${SurfDockdir}/model/comp_surface/protein_process/openbabel_reduce_openbabel.py \ + --data_path ${data_dir} \ + --save_path ${surface_out_dir} \ + --n_jobs ${n_jobs} \ + ` + state=$command +fi +#------------------------------------------------------------------------------------------------# +#----------------------------- Step1 : Compute Target Surface -----------------------------------# +#------------------------------------------------------------------------------------------------# +echo '----------------------------- Step1 : Compute Target Surface -----------------------------------' +mkdir -p $surface_out_dir +cd $surface_out_dir +command=` +python ${SurfDockdir}/model/comp_surface/prepare_target/computeTargetMesh_test_samples.py \ +--data_dir ${data_dir} \ +--out_dir ${surface_out_dir} \ +--n_jobs ${n_jobs} \ +` +state=$command + +#------------------------------------------------------------------------------------------------# +#-------------------------------- Step2 : Get Input CSV File -----------------------------------# +#------------------------------------------------------------------------------------------------# +echo '-------------------------------- Step2 : Get Input CSV File -----------------------------------' +command=` python \ +${SurfDockdir}/model/inference_utils/construct_csv_input.py \ +--data_dir ${data_dir} \ +--surface_out_dir ${surface_out_dir} \ +--output_csv_file ${out_csv_file} \ +` +state=$command + +#------------------------------------------------------------------------------------------------# +#-------------------------------- Step3 : Get Pocket ESM Embedding ----------------------------# +#------------------------------------------------------------------------------------------------# +echo '-------------------------------- Step3 : Get Pocket ESM Embedding ----------------------------' + +esm_dir=${SurfDockdir}/model/esm +sequence_out_file="${esmbedding_dir}/test_samples.fasta" +protein_pocket_csv=${out_csv_file} +full_protein_esm_embedding_dir="${esmbedding_dir}/esm_embedding_output" +pocket_emb_save_dir="${esmbedding_dir}/esm_embedding_pocket_output" +pocket_emb_save_to_single_file="${esmbedding_dir}/esm_embedding_pocket_output_for_train/esm2_3billion_pdbbind_embeddings.pt" +# get faste sequence +command=`python ${SurfDockdir}/model/datasets/esm_embedding_preparation.py \ +--out_file ${sequence_out_file} \ +--protein_ligand_csv ${protein_pocket_csv}` +state=$command +# esm embedding preprateion + +command=`python ${esm_dir}/scripts/extract.py \ +"esm2_t33_650M_UR50D" \ +${sequence_out_file} \ +${full_protein_esm_embedding_dir} \ +--repr_layers 33 \ +--include "per_tok" \ +--truncation_seq_length 4096` +state=$command + + +# map pocket esm embedding +command=`python ${SurfDockdir}/model/datasets/get_pocket_embedding.py \ +--protein_pocket_csv ${protein_pocket_csv} \ +--embeddings_dir ${full_protein_esm_embedding_dir} \ +--pocket_emb_save_dir ${pocket_emb_save_dir}` +state=$command + +# save pocket esm embedding to single file +command=`python ${SurfDockdir}/model/datasets/esm_pocket_embeddings_to_pt.py \ +--esm_embeddings_path ${pocket_emb_save_dir} \ +--output_path ${pocket_emb_save_to_single_file}` +state=$command + + +#------------------------------------------------------------------------------------------------# +#------------------------ Step4 : Start Sampling Ligand Confromers ----------------------------# +#------------------------------------------------------------------------------------------------# +echo '------------------------ Step3 : Start Sampling Ligand Confromers ----------------------------' + +diffusion_model_dir=${model_temp}/weight/docking +confidence_model_base_dir=${model_temp}/weight/posepredict +protein_embedding=${pocket_emb_save_to_single_file} +test_data_csv=${out_csv_file} + +mdn_dist_threshold_test=3.0 +version=6 +dist_arrays=(3) +for i in ${dist_arrays[@]} +do +mdn_dist_threshold_test=${i} +command=`accelerate launch \ +--multi_gpu \ +--main_process_port ${main_process_port} \ +--num_processes ${NUM_GPUS} \ +${SurfDockdir}/scripts/inference_accelerate.py \ +--data_csv ${test_data_csv} \ +--model_dir ${diffusion_model_dir} \ +--ckpt best_ema_inference_epoch_model.pt \ +--confidence_model_dir ${confidence_model_base_dir} \ +--confidence_ckpt best_model.pt \ +--save_docking_result \ +--mdn_dist_threshold_test ${mdn_dist_threshold_test} \ +--esm_embeddings_path ${protein_embedding} \ +--run_name ${confidence_model_base_dir}_test_dist_${mdn_dist_threshold_test} \ +--project ${project_name} \ +--out_dir ${docking_out_dir} \ +--batch_size 40 \ +--batch_size_molecule 1 \ +--samples_per_complex 40 \ +--save_docking_result_number 40 \ +--head_index 0 \ +--tail_index 10000 \ +--inference_mode evaluate \ +--wandb_dir ${temp}/docking_result/test_workdir` +state=$command +done +cat << 'EOF' + ____ _ _ _ _ _ _ ____ _ _____ ____ _ _ ____ _ _ ____ _ ____ _ _ + ____ __ ____ _ ____ _ _ ____ _ + / ___| _ _ _ __ / _| _ \ ___ ___| | __ / ___| __ _ _ __ ___ _ __ | (_)_ __ __ _ | _ \ ___ _ __ ___| | + \___ \| | | | '__| |_| | | |/ _ \ / __| |/ / \___ \ / _` | '_ ` _ \| '_ \| | | '_ \ / _` | | | | |/ _ \| '_ \ / _ \ | + ___) | |_| | | | _| |_| | (_) | (__| < ___) | (_| | | | | | | |_) | | | | | | (_| | | |_| | (_) | | | | __/_| + |____/ \__,_|_| |_| |____/ \___/ \___|_|\_\ |____/ \__,_|_| |_| |_| .__/|_|_|_| |_|\__, | |____/ \___/|_| |_|\___(_) + |_| |___/ + ____ _ _ _ _ _ _ ____ _ _____ ____ _ _ ____ _ _ ____ _ ____ _ _ +EOF diff --git a/scripts/bash_scripts/test_scripts/screen_pipeline.sh b/scripts/bash_scripts/test_scripts/screen_pipeline.sh new file mode 100644 index 0000000000000000000000000000000000000000..5d176f6e1c9e1dbc82c47a297cb8a557317c8a6a --- /dev/null +++ b/scripts/bash_scripts/test_scripts/screen_pipeline.sh @@ -0,0 +1,238 @@ +#!/bin/bash +cat << 'EOF' + ____ _ _ _ _ _ _ ____ _ _____ ____ _ _ ____ _ _ ____ _ ____ _ _ + ____ __ ____ _ ____ _ __ __ _ + / ___| _ _ _ __ / _| _ \ ___ ___| | __ | __ ) ___| |_ __ _ \ \ / /__ _ __ ___(_) ___ _ __ + \___ \| | | | '__| |_| | | |/ _ \ / __| |/ / | _ \ / _ \ __/ _` | \ \ / / _ \ '__/ __| |/ _ \| '_ \ + ___) | |_| | | | _| |_| | (_) | (__| < | |_) | __/ || (_| | \ V / __/ | \__ \ | (_) | | | | + |____/ \__,_|_| |_| |____/ \___/ \___|_|\_\ |____/ \___|\__\__,_| \_/ \___|_| |___/_|\___/|_| |_| + + + ____ _ _ _ _ _ _ ____ _ _____ ____ _ _ ____ _ _ ____ _ ____ _ _ +EOF + +# This script is used to run SurfDock on test samples +source ~/miniforge3/bin/activate SurfDock +path=$(readlink -f "$0") +SurfDockdir="$(dirname "$(dirname "$(dirname "$(dirname "$path")")")")" +SurfDockdir=${SurfDockdir} +echo SurfDockdir : ${SurfDockdir} + +temp="$(dirname "${SurfDockdir}")" +model_temp=${SurfDockdir} + +#------------------------------------------------------------------------------------------------# +#------------------------------------ Step1 : Setup Params --------------------------------------# +#------------------------------------------------------------------------------------------------# + +export precomputed_arrays="${temp}/precomputed/precomputed_arrays" +## Please set the GPU devices you want to use +gpu_string="7" +echo "Using GPU devices: ${gpu_string}" +IFS=',' read -ra gpu_array <<< "$gpu_string" +NUM_GPUS=${#gpu_array[@]} +export CUDA_VISIBLE_DEVICES=${gpu_string} +## Please set the main Parameters +main_process_port=2957${gpu_array[-1]} +## Please set the project name +project_name='SurfDock_Screen_samples_skip_target_processed' +# /home/caoduanhua/NM_submit_code/SurfDock +# Set default value for target_have_processed if not already set +target_have_processed=${target_have_processed:-true} +## Please set the path to save the surface file and pocket file +surface_out_dir=${temp}/Screen_result/processed_data/${project_name}/test_samples_8A_surface +## Please set the path to the input data +data_dir=${SurfDockdir}/model/data/Screen_sample_dirs/test_samples +## Please set the path to the output csv file +out_csv_dir=${temp}/Screen_result/processed_data/${project_name}/input_csv_files/ +out_csv_file=${out_csv_dir}/test_samples.csv +## Please set the path to the esmbedding file +esmbedding_dir=${temp}/Screen_result/processed_data/${project_name}/test_samples_esmbedding +## Please set the path to the Screen ligand library file +Screen_lib_path=${SurfDockdir}/model/data/Screen_sample_dirs/test_samples/1a0q/1a0q_ligand_for_Screen.sdf +## Please set the path to the docking result directory +docking_out_dir=${temp}/Screen_result/docking_result/${project_name} +#------------------------------------------------------------------------------------------------# +# -----------------------Step1 : Processed Target Structure -------------------------------------# +#----------------(Set target_have_processed as true if you have done with your pipeline)---------# +#------------------------------------------------------------------------------------------------# +mkdir -p $surface_out_dir +if [ "$target_have_processed" = true ]; then + echo "Target structure has been processed, skipping this step." +else + echo "Processing target structure with OpenBabel..." + export BABEL_LIBDIR=~/miniforge3/envs/SurfDock/lib/openbabel/3.1.0 + command=` + python ${SurfDockdir}/model/comp_surface/protein_process/openbabel_reduce_openbabel.py \ + --data_path ${data_dir} \ + --save_path ${surface_out_dir}` + state=$command +fi + +#------------------------------------------------------------------------------------------------# +#----------------------------- Step2 : Compute Target Surface -----------------------------------# +#------------------------------------------------------------------------------------------------# +cd $surface_out_dir +command=` +python ${SurfDockdir}/model/comp_surface/prepare_target/computeTargetMesh_test_samples.py \ +--data_dir ${data_dir} \ +--out_dir ${surface_out_dir} \ +` +state=$command + +#------------------------------------------------------------------------------------------------# +#-------------------------------- Step3 : Get Input CSV File -----------------------------------# +#------------------------------------------------------------------------------------------------# + +command=` python \ +${SurfDockdir}/model/inference_utils/construct_csv_input.py \ +--data_dir ${data_dir} \ +--surface_out_dir ${surface_out_dir} \ +--output_csv_file ${out_csv_file} \ +--Screen_ligand_library_file ${Screen_lib_path} \ +` +state=$command + +#------------------------------------------------------------------------------------------------# +#-------------------------------- Step4 : Get Pocket ESM Embedding ----------------------------# +#------------------------------------------------------------------------------------------------# + +esm_dir=${SurfDockdir}/model/esm +sequence_out_file="${esmbedding_dir}/test_samples.fasta" +protein_pocket_csv=${out_csv_file} +full_protein_esm_embedding_dir="${esmbedding_dir}/esm_embedding_output" +pocket_emb_save_dir="${esmbedding_dir}/esm_embedding_pocket_output" +pocket_emb_save_to_single_file="${esmbedding_dir}/esm_embedding_pocket_output_for_train/esm2_3billion_pdbbind_embeddings.pt" +# get faste sequence +command=`python ${SurfDockdir}/model/datasets/esm_embedding_preparation.py \ +--out_file ${sequence_out_file} \ +--protein_ligand_csv ${protein_pocket_csv}` +state=$command +# esm embedding preprateion + +command=`python ${esm_dir}/scripts/extract.py \ +"esm2_t33_650M_UR50D" \ +${sequence_out_file} \ +${full_protein_esm_embedding_dir} \ +--repr_layers 33 \ +--include "per_tok" \ +--truncation_seq_length 4096` +state=$command + + +# map pocket esm embedding +command=`python ${SurfDockdir}/model/datasets/get_pocket_embedding.py \ +--protein_pocket_csv ${protein_pocket_csv} \ +--embeddings_dir ${full_protein_esm_embedding_dir} \ +--pocket_emb_save_dir ${pocket_emb_save_dir}` +state=$command + +# save pocket esm embedding to single file +command=`python ${SurfDockdir}/model/datasets/esm_pocket_embeddings_to_pt.py \ +--esm_embeddings_path ${pocket_emb_save_dir} \ +--output_path ${pocket_emb_save_to_single_file}` +state=$command + +#------------------------------------------------------------------------------------------------# +#------------------------ Step5 : Start Sampling Ligand Confromers ----------------------------# +#------------------------------------------------------------------------------------------------# + +diffusion_model_dir=${model_temp}/weight/docking +confidence_model_base_dir=${model_temp}/weight/posepredict +protein_embedding=${pocket_emb_save_to_single_file} +test_data_csv=${out_csv_file} +cd ${SurfDockdir}/scripts/bash_scripts/test_scripts +mdn_dist_threshold_test=3.0 +version=6 +dist_arrays=(3) +for i in ${dist_arrays[@]} +do +mdn_dist_threshold_test=${i} + +command=`accelerate launch \ +--multi_gpu \ +--main_process_port ${main_process_port} \ +--num_processes ${NUM_GPUS} \ +${SurfDockdir}/scripts/inference_accelerate.py \ +--data_csv ${test_data_csv} \ +--model_dir ${diffusion_model_dir} \ +--ckpt best_ema_inference_epoch_model.pt \ +--confidence_model_dir ${confidence_model_base_dir} \ +--confidence_ckpt best_model.pt \ +--save_docking_result \ +--mdn_dist_threshold_test ${mdn_dist_threshold_test} \ +--esm_embeddings_path ${protein_embedding} \ +--run_name ${confidence_model_base_dir}_test_dist_${mdn_dist_threshold_test} \ +--project ${project_name} \ +--out_dir ${docking_out_dir} \ +--batch_size 400 \ +--batch_size_molecule 10 \ +--samples_per_complex 40 \ +--save_docking_result_number 40 \ +--head_index 0 \ +--tail_index 10000 \ +--inference_mode Screen \ +--wandb_dir ${temp}/docking_result/test_workdir` +state=$command +done +#------------------------------------------------------------------------------------------------# +#---------------- Step6 : Start Rescoring the Pose For Screening -----------------# +#------------------------------------------------------------------------------------------------# +echo '---------------- Step4 : Start Rescoring the Pose For Screening -----------------' +# project_name='SurfDock_Screen_samples/repeat_zero' + +# surface_out_dir=${SurfDockdir}/model/data/Screen_sample_dirs/${project_name}/test_samples_8A_surface +# data_dir=${SurfDockdir}/model/data/Screen_sample_dirs/test_samples +out_csv_file=${out_csv_dir}/score_inplace.csv + +command=` python \ +${SurfDockdir}/model/inference_utils/construct_csv_input.py \ +--data_dir ${data_dir} \ +--surface_out_dir ${surface_out_dir} \ +--output_csv_file ${out_csv_file} \ +--Screen_ligand_library_file ${Screen_lib_path} \ +--is_docking_result_dir \ +--docking_result_dir ${docking_out_dir} \ +` +state=$command + +confidence_model_base_dir=${model_temp}/weight/screen + +test_data_csv=${out_csv_file} + +version=6 +dist_arrays=(3) +for i in ${dist_arrays[@]} +do +mdn_dist_threshold_test=${i} +echo mdn_dist_threshold_test : ${mdn_dist_threshold_test} + +command=`accelerate launch \ +--multi_gpu \ +--main_process_port ${main_process_port} \ +--num_processes 1 \ +${SurfDockdir}/scripts/evaluate_score_in_place.py \ +--data_csv ${test_data_csv} \ +--confidence_model_dir ${confidence_model_base_dir} \ +--confidence_ckpt best_model.pt \ +--model_version version6 \ +--mdn_dist_threshold_test ${mdn_dist_threshold_test} \ +--esm_embeddings_path ${protein_embedding} \ +--run_name ${project_name}_test_dist_${mdn_dist_threshold_test} \ +--project ${project_name} \ +--out_dir ${docking_out_dir} \ +--batch_size 40 \ +--wandb_dir ${temp}/wandb/test_workdir` +state=$command +done + +cat << 'EOF' + ____ _ _ _ _ _ _ ____ _ _____ ____ _ _ ____ _ _ ____ _ ____ _ _ + ____ __ ____ _ ____ _ _ ____ _ + / ___| _ _ _ __ / _| _ \ ___ ___| | __ / ___| __ _ _ __ ___ _ __ | (_)_ __ __ _ | _ \ ___ _ __ ___| | + \___ \| | | | '__| |_| | | |/ _ \ / __| |/ / \___ \ / _` | '_ ` _ \| '_ \| | | '_ \ / _` | | | | |/ _ \| '_ \ / _ \ | + ___) | |_| | | | _| |_| | (_) | (__| < ___) | (_| | | | | | | |_) | | | | | | (_| | | |_| | (_) | | | | __/_| + |____/ \__,_|_| |_| |____/ \___/ \___|_|\_\ |____/ \__,_|_| |_| |_| .__/|_|_|_| |_|\__, | |____/ \___/|_| |_|\___(_) + |_| |___/ + ____ _ _ _ _ _ _ ____ _ _____ ____ _ _ ____ _ _ ____ _ ____ _ _ +EOF diff --git a/scripts/bash_scripts/train_SurfDock_docking_module/train_SurfDock.sh b/scripts/bash_scripts/train_SurfDock_docking_module/train_SurfDock.sh new file mode 100644 index 0000000000000000000000000000000000000000..3778cf22ae650cfa058d52956a48d29a5365314a --- /dev/null +++ b/scripts/bash_scripts/train_SurfDock_docking_module/train_SurfDock.sh @@ -0,0 +1,73 @@ +#!/bin/bash +source ~/anaconda3/bin/activate SurfDock + +path=$(readlink -f "$0") +SurfDockdir="$(dirname "$(dirname "$(dirname "$(dirname "$path")")")")" +echo SurfDockdir : ${SurfDockdir} + +export TORCH_DISTRIBUTED_DEBUG=INFO + +export CUDA_VISIBLE_DEVICES="0,3,4,6" +# path of precomputed arrays +export precomputed_arrays="~/precomputed_arrays" +export CUDA_LAUNCH_BLOCKING=1 +save_dir="~/surface" +score_version=3 +ns=48 +nv=10 +num_conv_layers=6 +batch_size=12 +time=`date +%Y_%m_%d_%H_%M_%S` +project="V${score_version}_PDBBind_ema_model_pocket_8A" + +command=`accelerate launch \ +--multi_gpu \ +--main_process_port 29516 \ +--num_processes 4 \ +${SurfDockdir}/scripts/train_accelarete.py \ +--project ${project} \ +--restart_dir ${save_dir}/workdir/V3_PDBBind_ema_model_pocket_8A_RunTime_2023_10_06_05_55_48_ns_48_nv_10_layer_batch_size_12_62023-10-06_05-56-09 \ +--run_name project_${project}_RunTime_${time}_ns_${ns}_nv_${nv}_layer_batch_size_${batch_size}_${num_conv_layers} \ +--data_dir ~/PDBBIND/PDBBind_pocket_8A/ \ +--cache_path ~/PDBBIND/cache_RTMScoreFeature_Surface_PDBBIND_pocket_8A \ +--surface_path ~/PDBBind_processed_8A_surface/ \ +--esm_embeddings_path ~/PDBBIND/esm_embedding/esm_embedding_pocket_for_train/esm2_3billion_embeddings.pt \ +--split_test ~/data/splits/timesplit_test \ +--split_train ~/data/splits/timesplit_no_lig_overlap_train \ +--split_val ~/data/splits/timesplit_no_lig_overlap_val \ +--log_dir ${save_dir}/workdir \ +--wandb_dir ${save_dir} \ +--wandb \ +--num_dataloader_workers 1 \ +--num_workers 1 \ +--model_type surface_score_model \ +--model_version version${score_version} \ +--transformStyle diffdock \ +--lr 1e-3 \ +--tr_weight 0.33 \ +--rot_weight 0.33 \ +--tor_weight 0.33 \ +--tr_sigma_min 0.1 \ +--tr_sigma_max 5 \ +--rot_sigma_min 0.03 \ +--rot_sigma_max 1.55 \ +--batch_size ${batch_size} \ +--ns ${ns} \ +--nv ${nv} \ +--distance_embed_dim 32 \ +--cross_distance_embed_dim 32 \ +--sigma_embed_dim 32 \ +--num_conv_layers ${num_conv_layers} \ +--dynamic_max_cross \ +--scheduler plateau \ +--scale_by_sigma \ +--dropout 0.1 \ +--remove_hs \ +--c_alpha_max_neighbors 24 \ +--receptor_radius 15 \ +--cudnn_benchmark \ +--val_inference_freq 20 \ +--num_inference_complexes 500 \ +--scheduler_patience 50 \ +--n_epochs 2000` +state=$command diff --git a/scripts/bash_scripts/train_SurfScore/train_SurfScore.sh b/scripts/bash_scripts/train_SurfScore/train_SurfScore.sh new file mode 100644 index 0000000000000000000000000000000000000000..25a326a5a75864e0c989a079403ec971bb042559 --- /dev/null +++ b/scripts/bash_scripts/train_SurfScore/train_SurfScore.sh @@ -0,0 +1,93 @@ +#!/bin/bash + +source ~/anaconda3/bin/activate SurfDock + +path=$(readlink -f "$0") +SurfDockdir="$(dirname "$(dirname "$(dirname "$(dirname "$path")")")")" +echo SurfDockdir : ${SurfDockdir} + +export TORCH_DISTRIBUTED_DEBUG=INFO +# path of precomputed arrays +export precomputed_arrays="~/precomputed_arrays" +#################################### Setup Parameters ############################ +export CUDA_VISIBLE_DEVICES="6" +main_process_port=29506 +num_processes=1 +# model version +version_num=6 +gussions=20 +ns=40 +nv=10 +num_conv_layers=4 +bs_arrays=(64) +valset=2 +batch_size=32 +mdn_dist_threshold_train=7 +mdn_dist_threshold_test=5 +lr=1e-3 +project="V${version_num}_surface" +time=`date +%Y_%m_%d_%H_%M_%S` +######################################################################################## +save_dir="/home/house/caoduanhua/${project}" + +for i in ${bs_arrays[@]} +do +batch_size=${i} +echo batch_size : ${batch_size} +command=`accelerate launch \ +--multi_gpu \ +--main_process_port ${main_process_port} \ +--num_processes ${num_processes} \ +${SurfDockdir}/scripts/train_mdn_accelarete.py \ +--project ${project} \ +--run_name project_${project}_valset_${valset}_RunTime_${time}_ns_${ns}_nv_${nv}_layer_${num_conv_layers}_lr_${lr}_gussions_${gussions}_train_dist_${mdn_dist_threshold_train}_test_dist_${mdn_dist_threshold_test}_bs_${batch_size}_use_orig_pos_mdn_inter_loss_atom_type_loss_bond_type_loss \ +--test_sigma_intervals \ +--data_dir ~/PDBBIND/PDBBind_pocket_8A/ \ +--cache_path ~/PDBBIND/cache_RTMScoreFeature_Surface_PDBBIND_pocket_8A_randomsplit_rtmscore_valset_${valset} \ +--esm_embeddings_path ~/PDBBIND/esm_embedding/esm_embedding_pocket_for_train/esm2_3billion_embeddings.pt \ +--split_test ~/data/splits/timesplit_test \ +--split_train ~/data/splits/timesplit_no_lig_overlap_train \ +--split_val ~/data/splits/timesplit_no_lig_overlap_val \ +--log_dir ${save_dir}/workdir \ +--wandb_dir ${save_dir} \ +--num_dataloader_workers 1 \ +--wandb \ +--num_workers 1 \ +--lr ${lr} \ +--tr_sigma_min 0.000000000000000001 \ +--tr_sigma_max 0.00000000000000000001 \ +--rot_sigma_min 0.000000000000000001 \ +--rot_sigma_max 0.000000000000000000001 \ +--tor_sigma_min 0.000000000000000000001 \ +--tor_sigma_max 0.00000000000000000000001 \ +--no_torsion \ +--batch_size ${batch_size} \ +--ns ${ns} \ +--nv ${nv} \ +--distance_embed_dim 32 \ +--cross_distance_embed_dim 32 \ +--sigma_embed_dim 32 \ +--num_conv_layers ${num_conv_layers} \ +--dynamic_max_cross \ +--scheduler plateau \ +--scale_by_sigma \ +--dropout 0.1 \ +--remove_hs \ +--c_alpha_max_neighbors 24 \ +--receptor_radius 15 \ +--cudnn_benchmark \ +--val_inference_freq 5 \ +--num_inference_complexes 500 \ +--scheduler_patience 30 \ +--model_type mdn_model \ +--bond_type_prediction \ +--atom_type_prediction \ +--model_version version${version_num} \ +--mdn_dist_threshold_train ${mdn_dist_threshold_train} \ +--mdn_dist_threshold_test ${mdn_dist_threshold_test} \ +--mdn_dropout 0.1 \ +--topN 1 \ +--n_gaussians ${gussions} \ +--n_epochs 850` +state=$command +done diff --git a/scripts/evaluate_accelarate.py b/scripts/evaluate_accelarate.py new file mode 100644 index 0000000000000000000000000000000000000000..e85ad976347a9f3f1fa9d8a0ff99c6ed73def3b1 --- /dev/null +++ b/scripts/evaluate_accelarate.py @@ -0,0 +1,666 @@ +""" +caoduanhua : we should to implemented a parapllel version of evaluate.py for a large dataset +""" + +import copy +import os +import sys + +SCRIPT_DIR = os.path.dirname(os.path.abspath(__file__)) +PROJECT_DIR = os.path.dirname(SCRIPT_DIR) +MODEL_DIR = os.path.join(PROJECT_DIR, "model") +if MODEL_DIR not in sys.path: + sys.path.insert(0, MODEL_DIR) + +import torch +import time +from argparse import ArgumentParser, Namespace, FileType +from datetime import datetime +from functools import partial +import numpy as np +import wandb +from biopandas.pdb import PandasPdb +from rdkit import RDLogger +from rdkit.Chem import RemoveHs,AllChem +from datasets.process_mols import write_mol_with_coords, generate_conformer +from torch_geometric.loader import DataLoader +from datasets.pdbbind import PDBBind, read_mol +from utils.diffusion_utils import t_to_sigma as t_to_sigma_compl, get_t_schedule +from utils.sampling import randomize_position, sampling +from utils.utils import get_model, get_symmetry_rmsd, remove_all_hs, read_strings_from_txt, ExponentialMovingAverage +from utils.visualise import PDBFile +from tqdm import tqdm +from loguru import logger +torch.multiprocessing.set_sharing_strategy('file_system') +RDLogger.DisableLog('rdApp.*') +import yaml + +cache_name = datetime.now().strftime('date%d-%m_time%H-%M-%S.%f') +parser = ArgumentParser() +parser.add_argument('--config', type=FileType(mode='r'), default=None) +parser.add_argument('--model_dir', type=str, default=None, help='Path to folder with trained score model and hyperparameters') +parser.add_argument('--ckpt', type=str, default=None, help='Checkpoint to use inside the folder') +parser.add_argument('--confidence_model_dir', type=str, default=None, help='Path to folder with trained confidence model and hyperparameters') +parser.add_argument('--confidence_ckpt', type=str, default=None, help='Checkpoint to use inside the folder') +parser.add_argument('--model_version', type=str, default='version3', help='version of mdn model') +# save docking result or not +parser.add_argument('--save_docking_result', action='store_true', default=False, help='Whether to save docking result') +# put ligand to pocket center +parser.add_argument('--ligand_to_pocket_center', action='store_true', default=False, help='Whether to put ligand on pocket center') +# use_noise_to_rank +parser.add_argument('--use_noise_to_rank', action='store_true', default=False, help='Whether to run the probability flow ODE') +parser.add_argument('--num_cpu', type=int, default=None, help='if this is a number instead of none, the max number of cpus used by torch will be set to this.') +parser.add_argument('--run_name', type=str, default='test_ns_48_nv_10_layer_62023-06-25_07-54-08_model', help='') +parser.add_argument('--project', type=str, default='ligbind_inf_test_mdn', help='') +parser.add_argument('--surface_path', type=str, default='~/PDBBind_processed_8A_surface/', help='test dataset surface path') +parser.add_argument('--esm_embeddings_path', type=str, default='~/DeepLearningForDock/datasets/equibind_and_diffdock_dataset/PDBBIND/esm_embedding/esm_embedding_pocket_for_train/esm2_3billion_embeddings.pt', help='test dataset esmbedding path') +parser.add_argument('--out_dir', type=str, default='~/diffScreen/test_workdir/mdn_result_40', help='Where to save results to') +parser.add_argument('--batch_size', type=int, default=40, help='Number of poses to sample in parallel') +parser.add_argument('--cache_path', type=str, default='~/DeepLearningForDock/datasets/equibind_and_diffdock_dataset/PDBBIND/cache_PDBBIND_pocket_8A', help='Folder from where to load/restore cached dataset') +parser.add_argument('--data_dir', type=str, default='~/DeepLearningForDock/datasets/equibind_and_diffdock_dataset/PDBBIND/PDBBind_pocket_8A/', help='Folder containing original structures') +parser.add_argument('--split_path', type=str, default='~/DeepLearningForDock/DiffDockForScreen/diffScreen/data/splits/timesplit_test', help='Path of file defining the split') +parser.add_argument('--no_overlap_names_path', type=str, default='~/DeepLearningForDock/DiffDockForScreen/diffScreen/data/splits/timesplit_test_no_rec_overlap', help='Path text file with the folder names in the test set that have no receptor overlap with the train set') +parser.add_argument('--no_model', action='store_true', default=False, help='Whether to return seed conformer without running model') +parser.add_argument('--no_random', action='store_true', default=False, help='Whether to add randomness in diffusion steps') +parser.add_argument('--no_final_step_noise', action='store_true', default=False, help='Whether to add noise after the final step') +parser.add_argument('--ode', action='store_true', default=False, help='Whether to run the probability flow ODE') +parser.add_argument('--wandb', action='store_true', default=True, help='') +parser.add_argument('--wandb_dir', type=str, default='~/diffScreen/test_workdir', help='Folder in which to save wandb logs') +parser.add_argument('--inference_steps', type=int, default=20, help='Number of denoising steps') +parser.add_argument('--multi_seed_conformer', action='store_true', default=False, help='Whether to use multi_seed_conformer in inference steps') +parser.add_argument('--limit_complexes', type=int, default=0, help='Limit to the number of complexes') +parser.add_argument('--num_workers', type=int, default=1, help='Number of workers for dataset creation') +parser.add_argument('--tqdm', action='store_true', default=False, help='Whether to show progress bar') +parser.add_argument('--save_visualisation', action='store_true', default=False, help='Whether to save visualizations') +parser.add_argument('--samples_per_complex', type=int, default=40, help='Number of poses to sample for each complex') +parser.add_argument('--actual_steps', type=int, default=None, help='') +parser.add_argument('--mdn_dist_threshold_test', type=float, default=None, help='mdn_dist_threshold_test') +# force_minimized param +parser.add_argument('--force_optimize', action='store_true', default=False, help='') +args = parser.parse_args() +def main_function(): + if accelerator.is_local_main_process: + if args.wandb: + wandb.login(key = 'yourkey') + run = wandb.init( + entity='SurfDock', + settings=wandb.Settings(start_method="fork"), + project=args.project, + name=args.run_name, + dir = args.wandb_dir, + config=args + ) + if args.config: + config_dict = yaml.load(args.config, Loader=yaml.FullLoader) + arg_dict = args.__dict__ + for key, value in config_dict.items(): + if isinstance(value, list): + for v in value: + arg_dict[key].append(v) + else: + arg_dict[key] = value + if args.out_dir is None: args.out_dir = f'inference_out_dir_not_specified/{args.run_name}' + os.makedirs(args.out_dir, exist_ok=True) + with open(f'{args.model_dir}/model_parameters.yml') as f: + score_model_args = Namespace(**yaml.full_load(f)) + + if args.confidence_model_dir is not None: + with open(f'{args.confidence_model_dir}/model_parameters.yml') as f: + confidence_args = Namespace(**yaml.full_load(f)) + # + confidence_args.transfer_weights = False + confidence_args.use_original_model_cache = True + confidence_args.original_model_dir = None + confidence_args.mdn_dist_threshold_test = args.mdn_dist_threshold_test if args.mdn_dist_threshold_test is not None else 5.0 + if not hasattr(confidence_args,'mdn_dist_threshold_train'): + confidence_args.mdn_dist_threshold_train =7.0 + + if args.force_optimize: + logger.info('Using ForceField for energy minimized!') + test_dataset = PDBBind(transform=None, root=args.data_dir, limit_complexes=args.limit_complexes, + receptor_radius=score_model_args.receptor_radius, + cache_path=args.cache_path, split_path=args.split_path, + remove_hs=score_model_args.remove_hs, max_lig_size=None, + c_alpha_max_neighbors=score_model_args.c_alpha_max_neighbors, + matching=not score_model_args.no_torsion, keep_original=True, + popsize=score_model_args.matching_popsize, + maxiter=score_model_args.matching_maxiter, + all_atoms=score_model_args.all_atoms, + atom_radius=score_model_args.atom_radius, + atom_max_neighbors=score_model_args.atom_max_neighbors, + esm_embeddings_path=args.esm_embeddings_path, + require_ligand=True, + num_workers=args.num_workers,surface_path = args.surface_path) + + test_loader = DataLoader(dataset=test_dataset, batch_size=1, shuffle=False) + if args.confidence_model_dir is not None: + if not (confidence_args.use_original_model_cache or confidence_args.transfer_weights): + # if the confidence model uses the same type of data as the original model then we do not need this dataset and can just use the complexes + logger.info('HAPPENING | confidence model uses different type of graphs than the score model. Loading (or creating if not existing) the data for the confidence model now.') + confidence_test_dataset = PDBBind(transform=None, root=args.data_dir, limit_complexes=args.limit_complexes, + receptor_radius=confidence_args.receptor_radius, + cache_path=args.cache_path, split_path=args.split_path, + remove_hs=confidence_args.remove_hs, max_lig_size=None, c_alpha_max_neighbors=confidence_args.c_alpha_max_neighbors, + matching=not confidence_args.no_torsion, keep_original=True, + popsize=confidence_args.matching_popsize, + maxiter=confidence_args.matching_maxiter, + all_atoms=confidence_args.all_atoms, + atom_radius=confidence_args.atom_radius, + atom_max_neighbors=confidence_args.atom_max_neighbors, + esm_embeddings_path= args.esm_embeddings_path, require_ligand=True, + num_workers=args.num_workers,surface_path = args.surface_path) + confidence_complex_dict = {d.name: d for d in confidence_test_dataset} + + t_to_sigma = partial(t_to_sigma_compl, args=score_model_args) + + if not args.no_model: + model = get_model(score_model_args, device, t_to_sigma=t_to_sigma, no_parallel=True,model_type = score_model_args.model_type) + state_dict = torch.load(f'{args.model_dir}/{args.ckpt}', map_location=torch.device('cpu')) + if args.ckpt == 'last_model.pt': + model_state_dict = state_dict['model'] + ema_weights_state = state_dict['ema_weights'] + model.load_state_dict(model_state_dict, strict=True) + ema_weights = ExponentialMovingAverage(model.parameters(), decay=score_model_args.ema_rate) + ema_weights.load_state_dict(ema_weights_state, device=device) + ema_weights.copy_to(model.parameters()) + else: + model.load_state_dict(state_dict, strict=False) + model = model.to(device) + model.eval() + logger.info('loaded model weight for score model') + if args.confidence_model_dir is not None: + if confidence_args.transfer_weights: + with open(f'{confidence_args.original_model_dir}/model_parameters.yml') as f: + confidence_model_args = Namespace(**yaml.full_load(f)) + else: + confidence_model_args = confidence_args + + confidence_model = get_model(confidence_model_args, device, t_to_sigma=t_to_sigma, no_parallel=True, + model_type = confidence_model_args.model_type) + state_dict = torch.load(f'{args.confidence_model_dir}/{args.confidence_ckpt}', map_location=torch.device('cpu')) + confidence_model.load_state_dict(state_dict, strict=True) + confidence_model = confidence_model.to(device) + confidence_model.eval() + else: + confidence_model = None + confidence_args = None + confidence_model_args = None + + tr_schedule = get_t_schedule(inference_steps=args.inference_steps) + rot_schedule = tr_schedule + tor_schedule = tr_schedule + logger.info('t schedule', tr_schedule) + + rmsds_list, obrmsds, centroid_distances_list, failures, skipped, min_cross_distances_list, base_min_cross_distances_list, confidences_list, names_list = [], [], [], 0, 0, [], [], [], [] + run_times, min_self_distances_list, without_rec_overlap_list = [], [], [] + N = args.samples_per_complex + names_no_rec_overlap = read_strings_from_txt(args.no_overlap_names_path) + names_test_all = read_strings_from_txt(args.split_path) + name_map_idx = {name: idx for idx, name in enumerate(names_test_all)} + idx_map_name = {idx: name for idx, name in enumerate(names_test_all)} + + logger.info('Size of test dataset: ', len(test_dataset)) + + model = accelerator.prepare(model) + test_loader= accelerator.prepare(test_loader) + confidence_model = accelerator.prepare(confidence_model) + + for idx, orig_complex_graph in tqdm(enumerate(test_loader),total = len(test_loader),disable= not accelerator.is_local_main_process): + if confidence_model is not None and not (confidence_args.use_original_model_cache or + confidence_args.transfer_weights) and orig_complex_graph.name[0] not in confidence_complex_dict.keys(): + skipped += 1 + logger.info(f"HAPPENING | The confidence dataset did not contain {orig_complex_graph.name[0]}. We are skipping this complex.") + continue + success = 0 + sample_count_failed = 0 + while not success: # keep trying in case of failure (sometimes stochastic) + try: + success = 1 + data_list = [copy.deepcopy(orig_complex_graph) for _ in range(N)] + + if args.multi_seed_conformer: + # random multi seed conformers + if test_dataset.require_ligand: + for data in data_list: + mol_rdkit = copy.deepcopy(data.mol[0]) + mol_rdkit.RemoveAllConformers() + mol_rdkit = AllChem.AddHs(mol_rdkit) + generate_conformer(mol_rdkit) + mol_rdkit = RemoveHs(mol_rdkit, sanitize=True) + data.mol = [mol_rdkit] + randomize_position(data_list, score_model_args.no_torsion, args.no_random, score_model_args.tr_sigma_max,ligand_to_pocket_center = args.ligand_to_pocket_center) + + pdb = None + if args.save_visualisation: + visualization_list = [] + for idx, graph in enumerate(data_list): + # raw pose + lig = read_mol(args.data_dir, graph['name'][0], remove_hs=score_model_args.remove_hs) + pdb = PDBFile(lig) + pdb.add(lig, 0, 0) + # pose rdkit matching + pdb.add((orig_complex_graph['ligand'].pos + orig_complex_graph.original_center).detach().cpu(), 1, 0) + # logger.info(orig_complex_graph['ligand'].pos.shape,orig_complex_graph.original_center.shape) + # logger.info(graph['ligand'].pos.device,graph.original_center.device) + # random rdkit matching + pdb.add((graph['ligand'].pos + (graph.original_center).detach().cpu()), part=1, order=1) + visualization_list.append(pdb) + else: + visualization_list = None + + rec_path = os.path.join(args.data_dir, data_list[0]["name"][0], f'{data_list[0]["name"][0]}_pocket.pdb') + if not os.path.exists(rec_path): + rec_path = os.path.join(args.data_dir, data_list[0]["name"][0], f'{data_list[0]["name"][0]}_protein_obabel_reduce.pdb') + rec = PandasPdb().read_pdb(rec_path) + rec_df = rec.df['ATOM'] + receptor_pos = rec_df[['x_coord', 'y_coord', 'z_coord']].to_numpy().squeeze().astype( + np.float32) - orig_complex_graph.original_center.cpu().numpy() + receptor_pos = np.tile(receptor_pos, (N, 1, 1)) + start_time = time.time() + if not args.no_model: + if confidence_model is not None and not ( + confidence_args.use_original_model_cache or confidence_args.transfer_weights): + confidence_data_list = [copy.deepcopy(confidence_complex_dict[orig_complex_graph.name[0]]) for _ in + range(N)] + else: + confidence_data_list = None + + data_list, confidence = sampling(data_list=data_list, model=model, + inference_steps=args.actual_steps if args.actual_steps is not None else args.inference_steps, + tr_schedule=tr_schedule, rot_schedule=rot_schedule, + tor_schedule=tor_schedule, + device=device, t_to_sigma=t_to_sigma, model_args=score_model_args, + no_random=args.no_random, + ode=args.ode, visualization_list=visualization_list, + confidence_model=confidence_model, + confidence_data_list=confidence_data_list, + confidence_model_args=confidence_model_args, + batch_size=args.batch_size, + no_final_step_noise=args.no_final_step_noise,args = args) + + confidence = confidence.cpu().detach().numpy() + + run_times.append(time.time() - start_time) + if score_model_args.no_torsion: orig_complex_graph['ligand'].orig_pos = (orig_complex_graph['ligand'].pos.cpu().numpy() + orig_complex_graph.original_center.cpu().numpy()) + + filterHs = torch.not_equal(data_list[0]['ligand'].x[:, 0], 0).cpu().numpy() + + if isinstance(orig_complex_graph['ligand'].orig_pos, list): + orig_complex_graph['ligand'].orig_pos = orig_complex_graph['ligand'].orig_pos[0] + + ligand_pos = np.asarray( + [complex_graph['ligand'].pos.cpu().numpy()[filterHs] for complex_graph in data_list]) + orig_ligand_pos = np.expand_dims( + orig_complex_graph['ligand'].orig_pos[filterHs], + axis=0) # - orig_complex_graph.original_center.cpu().numpy() ,since get_idx have done this function! + + try: + mol = remove_all_hs(orig_complex_graph.mol[0]) + rmsd = get_symmetry_rmsd(mol, orig_ligand_pos[0], [l for l in ligand_pos]) + except Exception as e: + logger.info("Using non corrected RMSD because of the error", e) + rmsd = np.sqrt(((ligand_pos - orig_ligand_pos) ** 2).sum(axis=2).mean(axis=1)) + rmsds_list.append(rmsd) + centroid_distance = np.linalg.norm(ligand_pos.mean(axis=1) - orig_ligand_pos.mean(axis=1), axis=1) + # if confidence is not None and isinstance(confidence_args.rmsd_classification_cutoff, list): + # confidence = confidence[:, 0] + if confidence is not None: + confidence = np.array(confidence)#.cpu().numpy() + re_order = np.argsort(confidence)[::-1] + # logger.info(confidence, re_order,rmsd) + logger.info(orig_complex_graph['name'], ' rmsd', np.around(rmsd, 1)[re_order], ' centroid distance', + np.around(centroid_distance, 1)[re_order], ' confidences ', np.around(confidence, 4)[re_order]) + confidences_list.append(confidence) + + else: + logger.info(orig_complex_graph['name'], ' rmsd', np.around(rmsd, 1), ' centroid distance', + np.around(centroid_distance, 1)) + + """ add a save command by caoduanhua to save the last state of ligand""" + ######################################################################## + if args.save_docking_result: + ligand_pos_add_center = np.asarray([complex_graph['ligand'].pos.cpu().numpy() + orig_complex_graph.original_center.cpu().numpy() for complex_graph in data_list]) + lig = orig_complex_graph.mol[0] + # save predictions + + write_dir = f'{args.out_dir}/docking_result_{os.path.basename(args.split_path)}/{orig_complex_graph.name[0]}' + os.makedirs(write_dir, exist_ok=True) + for pos,rmsd_i,score in zip(ligand_pos_add_center,rmsd,confidence): + mol_pred = copy.deepcopy(lig) + if score_model_args.remove_hs: mol_pred = RemoveHs(mol_pred) + # if rank == 0: write_mol_with_coords(mol_pred, pos, os.path.join(write_dir, f'rank{rank+1}.sdf')) + write_mol_with_coords(mol_pred, pos, os.path.join(write_dir, f'{orig_complex_graph.name[0]}_rmsd_{rmsd_i}_confidence_{score}.sdf')) + ######################################################################## + + centroid_distances_list.append(centroid_distance) + + cross_distances = np.linalg.norm(receptor_pos[:, :, None, :] - ligand_pos[:, None, :, :], axis=-1) + min_cross_distances_list.append(np.min(cross_distances, axis=(1, 2))) + self_distances = np.linalg.norm(ligand_pos[:, :, None, :] - ligand_pos[:, None, :, :], axis=-1) + self_distances = np.where(np.eye(self_distances.shape[2]), np.inf, self_distances) + min_self_distances_list.append(np.min(self_distances, axis=(1, 2))) + + base_cross_distances = np.linalg.norm(receptor_pos[:, :, None, :] - orig_ligand_pos[:, None, :, :], axis=-1) + base_min_cross_distances_list.append(np.min(base_cross_distances, axis=(1, 2))) + + if args.save_visualisation: + write_dir_vis = f'{args.out_dir}/docking_result_{os.path.basename(args.split_path)}/{orig_complex_graph.name[0]}' + os.makedirs(write_dir, exist_ok=True) + if confidence is not None: + for rank, batch_idx in enumerate(re_order): + try: + visualization_list[batch_idx].write( + f'{write_dir_vis}/{data_list[batch_idx]["name"][0]}_{rank + 1}_{rmsd[batch_idx]:.1f}_{(confidence)[batch_idx]:.1f}.pdb') + except: + continue + else: + for rank, batch_idx in enumerate(np.argsort(rmsd)): + try: + visualization_list[batch_idx].write( + f'{write_dir_vis}/{data_list[batch_idx]["name"][0]}_{rank + 1}_{rmsd[batch_idx]:.1f}.pdb') + except: + continue + without_rec_overlap_list.append(1 if orig_complex_graph.name[0] in names_no_rec_overlap else 0) + names_list.append(name_map_idx[orig_complex_graph.name[0]]) + except Exception as e: + logger.info("Failed on", orig_complex_graph["name"], e) + failures += 1 + sample_count_failed +=1 + if sample_count_failed > 5: + logger.info(" Skip by five times Failed on", orig_complex_graph["name"], e) + success = 1 + else: + success = 0 + + accelerator.wait_for_everyone() + rmsds_list, centroid_distances_list, failures, skipped, min_cross_distances_list, base_min_cross_distances_list, confidences_list =\ + accelerator.gather(torch.tensor(rmsds_list).to(device)), accelerator.gather(torch.tensor(centroid_distances_list).to(device)),accelerator.gather(torch.tensor(failures).to(device)),accelerator.gather(torch.tensor(skipped).to(device)),\ + accelerator.gather(torch.tensor(min_cross_distances_list).to(device)), accelerator.gather(torch.tensor(base_min_cross_distances_list).to(device)), accelerator.gather(torch.tensor(confidences_list).to(device)) + run_times, min_self_distances_list, without_rec_overlap_list = accelerator.gather(torch.tensor(run_times).to(device)), accelerator.gather(torch.tensor(min_self_distances_list).to(device)),accelerator.gather(torch.tensor(without_rec_overlap_list).to(device)) + rmsds_list, centroid_distances_list, failures, skipped, min_cross_distances_list, base_min_cross_distances_list, confidences_list = \ + rmsds_list.cpu().detach().numpy(), centroid_distances_list.cpu().detach().numpy(), failures.cpu().detach().numpy(), skipped.cpu().detach().numpy(), min_cross_distances_list.cpu().detach().numpy(), base_min_cross_distances_list.cpu().detach().numpy(), confidences_list.cpu().detach().numpy() + run_times, min_self_distances_list, without_rec_overlap_list = \ + run_times.cpu().detach().numpy(), min_self_distances_list.cpu().detach().numpy(), without_rec_overlap_list.cpu().detach().numpy() + names_list = accelerator.gather(torch.tensor(names_list).to(device)) + names_list = names_list.cpu().detach().numpy() + accelerator.wait_for_everyone() + if accelerator.is_local_main_process: + + logger.info('Performance without hydrogens included in the loss') + logger.info(failures, "failures due to exceptions") + logger.info(skipped, ' skipped because complex was not in confidence dataset') + performance_metrics = {} + for overlap in ['', 'no_overlap_']: + if 'no_overlap_' == overlap: + without_rec_overlap = np.array(without_rec_overlap_list, dtype=bool) + if without_rec_overlap.sum() == 0: continue + rmsds = np.array(rmsds_list)[without_rec_overlap] + min_self_distances = np.array(min_self_distances_list)[without_rec_overlap] + centroid_distances = np.array(centroid_distances_list)[without_rec_overlap] + # if confidence_model is not None: + confidences = np.array(confidences_list)[without_rec_overlap] + # else: + # confidences = None + min_cross_distances = np.array(min_cross_distances_list)[without_rec_overlap] + base_min_cross_distances = np.array(base_min_cross_distances_list)[without_rec_overlap] + names = np.array(names_list)[without_rec_overlap] + else: + rmsds = np.array(rmsds_list) + min_self_distances = np.array(min_self_distances_list) + centroid_distances = np.array(centroid_distances_list) + # if confidence_model is not None: + confidences = np.array(confidences_list) + # else: + # confidences = None + min_cross_distances = np.array(min_cross_distances_list) + base_min_cross_distances = np.array(base_min_cross_distances_list) + names = np.array(names_list) + names = np.array([idx_map_name[idx] for idx in names]) + + run_times = np.array(run_times) + np.save(f'{args.out_dir}/{overlap}min_cross_distances.npy', min_cross_distances) + np.save(f'{args.out_dir}/{overlap}min_self_distances.npy', min_self_distances) + np.save(f'{args.out_dir}/{overlap}base_min_cross_distances.npy', base_min_cross_distances) + np.save(f'{args.out_dir}/{overlap}rmsds.npy', rmsds) + np.save(f'{args.out_dir}/{overlap}centroid_distances.npy', centroid_distances) + np.save(f'{args.out_dir}/{overlap}confidences.npy', confidences) + np.save(f'{args.out_dir}/{overlap}run_times.npy', run_times) + np.save(f'{args.out_dir}/{overlap}complex_names.npy', np.array(names)) + + performance_metrics.update({ + f'{overlap}run_times_std': run_times.std().__round__(2), + f'{overlap}run_times_mean': run_times.mean().__round__(2), + f'{overlap}steric_clash_fraction': ( + 100 * (min_cross_distances < 0.4).sum() / len(min_cross_distances) / N).__round__(2), + f'{overlap}self_intersect_fraction': ( + 100 * (min_self_distances < 0.4).sum() / len(min_self_distances) / N).__round__(2), + f'{overlap}mean_rmsd': rmsds.mean(), + f'{overlap}rmsds_below_1': (100 * (rmsds < 1).sum() / len(rmsds) / N), + f'{overlap}rmsds_below_2': (100 * (rmsds < 2).sum() / len(rmsds) / N), + f'{overlap}rmsds_below_5': (100 * (rmsds < 5).sum() / len(rmsds) / N), + f'{overlap}rmsds_percentile_25': np.percentile(rmsds, 25).round(2), + f'{overlap}rmsds_percentile_50': np.percentile(rmsds, 50).round(2), + f'{overlap}rmsds_percentile_75': np.percentile(rmsds, 75).round(2), + + f'{overlap}mean_centroid': centroid_distances.mean().__round__(2), + f'{overlap}centroid_below_2': (100 * (centroid_distances < 2).sum() / len(centroid_distances) / N).__round__(2), + f'{overlap}centroid_below_5': (100 * (centroid_distances < 5).sum() / len(centroid_distances) / N).__round__(2), + f'{overlap}centroid_percentile_25': np.percentile(centroid_distances, 25).round(2), + f'{overlap}centroid_percentile_50': np.percentile(centroid_distances, 50).round(2), + f'{overlap}centroid_percentile_75': np.percentile(centroid_distances, 75).round(2), + }) + + if N >= 5: + top5_rmsds = np.min(rmsds[:, :5], axis=1) + top5_centroid_distances = centroid_distances[ + np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :5], axis=1)][:, 0] + top5_min_cross_distances = min_cross_distances[ + np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :5], axis=1)][:, 0] + top5_min_self_distances = min_self_distances[ + np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :5], axis=1)][:, 0] + performance_metrics.update({ + f'{overlap}top5_steric_clash_fraction': ( + 100 * (top5_min_cross_distances < 0.4).sum() / len(top5_min_cross_distances)).__round__(2), + f'{overlap}top5_self_intersect_fraction': ( + 100 * (top5_min_self_distances < 0.4).sum() / len(top5_min_self_distances)).__round__(2), + f'{overlap}top5_rmsds_below_1': (100 * (top5_rmsds < 1).sum() / len(top5_rmsds)).__round__(2), + f'{overlap}top5_rmsds_below_2': (100 * (top5_rmsds < 2).sum() / len(top5_rmsds)).__round__(2), + f'{overlap}top5_rmsds_below_5': (100 * (top5_rmsds < 5).sum() / len(top5_rmsds)).__round__(2), + f'{overlap}top5_rmsds_percentile_25': np.percentile(top5_rmsds, 25).round(2), + f'{overlap}top5_rmsds_percentile_50': np.percentile(top5_rmsds, 50).round(2), + f'{overlap}top5_rmsds_percentile_75': np.percentile(top5_rmsds, 75).round(2), + + f'{overlap}top5_centroid_below_2': ( + 100 * (top5_centroid_distances < 2).sum() / len(top5_centroid_distances)).__round__(2), + f'{overlap}top5_centroid_below_5': ( + 100 * (top5_centroid_distances < 5).sum() / len(top5_centroid_distances)).__round__(2), + f'{overlap}top5_centroid_percentile_25': np.percentile(top5_centroid_distances, 25).round(2), + f'{overlap}top5_centroid_percentile_50': np.percentile(top5_centroid_distances, 50).round(2), + f'{overlap}top5_centroid_percentile_75': np.percentile(top5_centroid_distances, 75).round(2), + }) + + if N >= 10: + top10_rmsds = np.min(rmsds[:, :10], axis=1) + top10_centroid_distances = centroid_distances[ + np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :10], axis=1)][:, 0] + top10_min_cross_distances = min_cross_distances[ + np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :10], axis=1)][:, 0] + top10_min_self_distances = min_self_distances[ + np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :10], axis=1)][:, 0] + performance_metrics.update({ + f'{overlap}top10_steric_clash_fraction': ( + 100 * (top10_min_cross_distances < 0.4).sum() / len(top10_min_cross_distances)).__round__(2), + f'{overlap}top10_self_intersect_fraction': ( + 100 * (top10_min_self_distances < 0.4).sum() / len(top10_min_self_distances)).__round__(2), + f'{overlap}top10_rmsds_below_1': (100 * (top10_rmsds < 1).sum() / len(top10_rmsds)).__round__(2), + f'{overlap}top10_rmsds_below_2': (100 * (top10_rmsds < 2).sum() / len(top10_rmsds)).__round__(2), + f'{overlap}top10_rmsds_below_5': (100 * (top10_rmsds < 5).sum() / len(top10_rmsds)).__round__(2), + f'{overlap}top10_rmsds_percentile_25': np.percentile(top10_rmsds, 25).round(2), + f'{overlap}top10_rmsds_percentile_50': np.percentile(top10_rmsds, 50).round(2), + f'{overlap}top10_rmsds_percentile_75': np.percentile(top10_rmsds, 75).round(2), + + f'{overlap}top10_centroid_below_2': ( + 100 * (top10_centroid_distances < 2).sum() / len(top10_centroid_distances)).__round__(2), + f'{overlap}top10_centroid_below_5': ( + 100 * (top10_centroid_distances < 5).sum() / len(top10_centroid_distances)).__round__(2), + f'{overlap}top10_centroid_percentile_25': np.percentile(top10_centroid_distances, 25).round(2), + f'{overlap}top10_centroid_percentile_50': np.percentile(top10_centroid_distances, 50).round(2), + f'{overlap}top10_centroid_percentile_75': np.percentile(top10_centroid_distances, 75).round(2), + }) + + # if confidence_model is not None: + if confidences is not None: + confidence_ordering = np.argsort(confidences, axis=1)[:, ::-1] + + filtered_rmsds = rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, 0] + filtered_centroid_distances = centroid_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, 0] + filtered_min_cross_distances = min_cross_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, + 0] + filtered_min_self_distances = min_self_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, 0] + performance_metrics.update({ + f'{overlap}filtered_self_intersect_fraction': ( + 100 * (filtered_min_self_distances < 0.4).sum() / len(filtered_min_self_distances)).__round__( + 2), + f'{overlap}filtered_steric_clash_fraction': ( + 100 * (filtered_min_cross_distances < 0.4).sum() / len(filtered_min_cross_distances)).__round__( + 2), + f'{overlap}filtered_rmsds_below_1': (100 * (filtered_rmsds < 1).sum() / len(filtered_rmsds)).__round__(2), + f'{overlap}filtered_rmsds_below_2': (100 * (filtered_rmsds < 2).sum() / len(filtered_rmsds)).__round__(2), + f'{overlap}filtered_rmsds_below_5': (100 * (filtered_rmsds < 5).sum() / len(filtered_rmsds)).__round__(2), + f'{overlap}filtered_rmsds_percentile_25': np.percentile(filtered_rmsds, 25).round(2), + f'{overlap}filtered_rmsds_percentile_50': np.percentile(filtered_rmsds, 50).round(2), + f'{overlap}filtered_rmsds_percentile_75': np.percentile(filtered_rmsds, 75).round(2), + + f'{overlap}filtered_centroid_below_2': ( + 100 * (filtered_centroid_distances < 2).sum() / len(filtered_centroid_distances)).__round__(2), + f'{overlap}filtered_centroid_below_5': ( + 100 * (filtered_centroid_distances < 5).sum() / len(filtered_centroid_distances)).__round__(2), + f'{overlap}filtered_centroid_percentile_25': np.percentile(filtered_centroid_distances, 25).round(2), + f'{overlap}filtered_centroid_percentile_50': np.percentile(filtered_centroid_distances, 50).round(2), + f'{overlap}filtered_centroid_percentile_75': np.percentile(filtered_centroid_distances, 75).round(2), + }) + + if N >= 5: + top5_filtered_rmsds = np.min(rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :5], axis=1) + top5_filtered_centroid_distances = \ + centroid_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :5][ + np.arange(rmsds.shape[0])[:, None], np.argsort( + rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :5], axis=1)][:, 0] + top5_filtered_min_cross_distances = \ + min_cross_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :5][ + np.arange(rmsds.shape[0])[:, None], np.argsort( + rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :5], axis=1)][:, 0] + top5_filtered_min_self_distances = \ + min_self_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :5][ + np.arange(rmsds.shape[0])[:, None], np.argsort( + rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :5], axis=1)][:, 0] + performance_metrics.update({ + f'{overlap}top5_filtered_self_intersect_fraction': ( + 100 * (top5_filtered_min_cross_distances < 0.4).sum() / len( + top5_filtered_min_cross_distances)).__round__(2), + f'{overlap}top5_filtered_steric_clash_fraction': ( + 100 * (top5_filtered_min_cross_distances < 0.4).sum() / len( + top5_filtered_min_cross_distances)).__round__(2), + f'{overlap}top5_filtered_rmsds_below_1': ( + 100 * (top5_filtered_rmsds < 1).sum() / len(top5_filtered_rmsds)).__round__(2), + f'{overlap}top5_filtered_rmsds_below_2': ( + 100 * (top5_filtered_rmsds < 2).sum() / len(top5_filtered_rmsds)).__round__(2), + f'{overlap}top5_filtered_rmsds_below_5': ( + 100 * (top5_filtered_rmsds < 5).sum() / len(top5_filtered_rmsds)).__round__(2), + f'{overlap}top5_filtered_rmsds_percentile_25': np.percentile(top5_filtered_rmsds, 25).round(2), + f'{overlap}top5_filtered_rmsds_percentile_50': np.percentile(top5_filtered_rmsds, 50).round(2), + f'{overlap}top5_filtered_rmsds_percentile_75': np.percentile(top5_filtered_rmsds, 75).round(2), + + f'{overlap}top5_filtered_centroid_below_2': (100 * (top5_filtered_centroid_distances < 2).sum() / len( + top5_filtered_centroid_distances)).__round__(2), + f'{overlap}top5_filtered_centroid_below_5': (100 * (top5_filtered_centroid_distances < 5).sum() / len( + top5_filtered_centroid_distances)).__round__(2), + f'{overlap}top5_filtered_centroid_percentile_25': np.percentile(top5_filtered_centroid_distances, + 25).round(2), + f'{overlap}top5_filtered_centroid_percentile_50': np.percentile(top5_filtered_centroid_distances, + 50).round(2), + f'{overlap}top5_filtered_centroid_percentile_75': np.percentile(top5_filtered_centroid_distances, + 75).round(2), + }) + if N >= 10: + top10_filtered_rmsds = np.min(rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :10], + axis=1) + top10_filtered_centroid_distances = \ + centroid_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :10][ + np.arange(rmsds.shape[0])[:, None], np.argsort( + rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :10], axis=1)][:, 0] + top10_filtered_min_cross_distances = \ + min_cross_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :10][ + np.arange(rmsds.shape[0])[:, None], np.argsort( + rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :10], axis=1)][:, 0] + top10_filtered_min_self_distances = \ + min_self_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :10][ + np.arange(rmsds.shape[0])[:, None], np.argsort( + rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :10], axis=1)][:, 0] + performance_metrics.update({ + f'{overlap}top10_filtered_self_intersect_fraction': ( + 100 * (top10_filtered_min_cross_distances < 0.4).sum() / len( + top10_filtered_min_cross_distances)).__round__(2), + f'{overlap}top10_filtered_steric_clash_fraction': ( + 100 * (top10_filtered_min_cross_distances < 0.4).sum() / len( + top10_filtered_min_cross_distances)).__round__(2), + f'{overlap}top10_filtered_rmsds_below_1': ( + 100 * (top10_filtered_rmsds < 1).sum() / len(top10_filtered_rmsds)).__round__(2), + f'{overlap}top10_filtered_rmsds_below_2': ( + 100 * (top10_filtered_rmsds < 2).sum() / len(top10_filtered_rmsds)).__round__(2), + f'{overlap}top10_filtered_rmsds_below_5': ( + 100 * (top10_filtered_rmsds < 5).sum() / len(top10_filtered_rmsds)).__round__(2), + f'{overlap}top10_filtered_rmsds_percentile_25': np.percentile(top10_filtered_rmsds, 25).round(2), + f'{overlap}top10_filtered_rmsds_percentile_50': np.percentile(top10_filtered_rmsds, 50).round(2), + f'{overlap}top10_filtered_rmsds_percentile_75': np.percentile(top10_filtered_rmsds, 75).round(2), + + f'{overlap}top10_filtered_centroid_below_2': (100 * (top10_filtered_centroid_distances < 2).sum() / len( + top10_filtered_centroid_distances)).__round__(2), + f'{overlap}top10_filtered_centroid_below_5': (100 * (top10_filtered_centroid_distances < 5).sum() / len( + top10_filtered_centroid_distances)).__round__(2), + f'{overlap}top10_filtered_centroid_percentile_25': np.percentile(top10_filtered_centroid_distances, + 25).round(2), + f'{overlap}top10_filtered_centroid_percentile_50': np.percentile(top10_filtered_centroid_distances, + 50).round(2), + f'{overlap}top10_filtered_centroid_percentile_75': np.percentile(top10_filtered_centroid_distances, + 75).round(2), + }) + + for k in performance_metrics: + logger.info(k, performance_metrics[k]) + + if args.wandb: + wandb.log(performance_metrics) + histogram_metrics_list = [('rmsd', rmsds[:, 0]), + ('centroid_distance', centroid_distances[:, 0]), + ('mean_rmsd', rmsds.mean(axis=1)), + ('mean_centroid_distance', centroid_distances.mean(axis=1))] + if N >= 5: + histogram_metrics_list.append(('top5_rmsds', top5_rmsds)) + histogram_metrics_list.append(('top5_centroid_distances', top5_centroid_distances)) + if N >= 10: + histogram_metrics_list.append(('top10_rmsds', top10_rmsds)) + histogram_metrics_list.append(('top10_centroid_distances', top10_centroid_distances)) + # if confidence_model is not None: + if confidences is not None: + histogram_metrics_list.append(('filtered_rmsd', filtered_rmsds)) + histogram_metrics_list.append(('filtered_centroid_distance', filtered_centroid_distances)) + if N >= 5: + histogram_metrics_list.append(('top5_filtered_rmsds', top5_filtered_rmsds)) + histogram_metrics_list.append(('top5_filtered_centroid_distances', top5_filtered_centroid_distances)) + if N >= 10: + histogram_metrics_list.append(('top10_filtered_rmsds', top10_filtered_rmsds)) + histogram_metrics_list.append(('top10_filtered_centroid_distances', top10_filtered_centroid_distances)) + if args.wandb: + wandb.finish() +if __name__ == '__main__': + from accelerate import Accelerator + from accelerate.utils import DistributedDataParallelKwargs + kwargs = DistributedDataParallelKwargs(find_unused_parameters=True) + accelerator = Accelerator(kwargs_handlers=[kwargs]) + from accelerate.utils import set_seed + device = accelerator.device + set_seed(1024) + accelerator.logger.info(f'device {str(accelerator.device)} is used!') + main_function() + # sys.exit() diff --git a/scripts/evaluate_score_in_place.py b/scripts/evaluate_score_in_place.py new file mode 100644 index 0000000000000000000000000000000000000000..d9123aa180348627d81e17fea5ceccf664df9fc5 --- /dev/null +++ b/scripts/evaluate_score_in_place.py @@ -0,0 +1,231 @@ +""" +caoduanhua : we should to implemented a parapllel version of evaluate.py for a large dataset +""" + +import copy +import os +import sys + +SCRIPT_DIR = os.path.dirname(os.path.abspath(__file__)) +PROJECT_DIR = os.path.dirname(SCRIPT_DIR) +MODEL_DIR = os.path.join(PROJECT_DIR, "model") +if MODEL_DIR not in sys.path: + sys.path.insert(0, MODEL_DIR) + +import torch +from argparse import ArgumentParser, Namespace, FileType +from datetime import datetime +import time +import numpy as np +import pandas as pd +import wandb +from rdkit import RDLogger +from torch_geometric.loader import DataLoader +from score_in_place_dataset.score_dataset import ScreenDataset +# from utils.sampling import randomize_position, sampling +from utils.utils import get_model +from tqdm import tqdm +from loguru import logger +import warnings +warnings.filterwarnings("ignore", category=UserWarning, module="torch.jit") +RDLogger.DisableLog('rdApp.*') +import yaml + +cache_name = datetime.now().strftime('date%d-%m_time%H-%M-%S.%f') +parser = ArgumentParser() +# '~/diffScreen/workdir/mdn_model_ns_48_nv_10_layer_62023-07-04_04-16-12' +parser.add_argument('--config', type=FileType(mode='r'), default=None) +parser.add_argument('--data_csv', type=str, default='~/DeepLearningForDock/dataset/DEKOIS2.csv', help='Path to folder with dataset for score in place') +# parser.add_argument('--model_dir', type=str, default=None, help='Path to folder with trained score model and hyperparameters') +parser.add_argument('--esm_embeddings_path', type=str, default="~/esm2_3billion_pdbbind_embeddings.pt", help='Path to folder with esm embeddings for screen proteins') +# parser.add_argument('--ckpt', type=str, default=None, help='Checkpoint to use inside the folder') +parser.add_argument('--confidence_model_dir', type=str, default=None, help='Path to folder with trained confidence model and hyperparameters') +parser.add_argument('--confidence_ckpt', type=str, default=None, help='Checkpoint to use inside the folder') +parser.add_argument('--model_version', type=str, default='version4', help='version of mdn model') +parser.add_argument('--mdn_dist_threshold_test', type=float, default=None, help='mdn_dist_threshold_test') +parser.add_argument('--num_cpu', type=int, default=None, help='if this is a number instead of none, the max number of cpus used by torch will be set to this.') +parser.add_argument('--run_name', type=str, default='test_ns_48_nv_10_layer_62023-06-25_07-54-08_model', help='') +parser.add_argument('--project', type=str, default='ligbind_inf_test_mdn', help='') + +parser.add_argument('--out_dir', type=str, default='~/test_workdir/mdn_result_40', help='Where to save results to') +parser.add_argument('--batch_size', type=int, default=40, help='Number of poses to sample in parallel') + +parser.add_argument('--wandb', action='store_true', default=False, help='') +parser.add_argument('--wandb_dir', type=str, default='~/test_workdir', help='Folder in which to save wandb logs') +parser.add_argument('--num_workers', type=int, default=1, help='Number of workers for dataset creation') + +args = parser.parse_args() + + +def main_function(): + """ + Main function for evaluating scores in place using a confidence model. + This function performs the following tasks: + 1. Loads configuration settings from a YAML file if provided. + 2. Sets up output directories and initializes logging. + 3. Loads a pre-trained confidence model and its parameters. + 4. Reads input data from a CSV file and processes it using a dataset and dataloader. + 5. Evaluates the confidence model on the input data and generates predictions. + 6. Saves the results to a CSV file and optionally logs them to Weights & Biases (wandb). + Result CSV Columns: + - `sdf_name`: The name of the SDF file associated with the molecule. + - `screen_confidence(for molecule rank)`: The confidence score for ranking molecules. + - `confidence_name`: The name of the confidence prediction, including detailed metadata. + - `pose_prediction_confidence(for pose rank)`: The confidence score for ranking poses, extracted from `confidence_name`. + - `pose_sample_idx`: The sample index of the pose, extracted from `confidence_name`. + - `pose_rank`: The rank of the pose, extracted from `confidence_name`. + - `molecule_name`: The name of the molecule, extracted from `confidence_name`. + - `molecule_idx_in_input_file`: The index of the molecule in the input file, extracted from `confidence_name`. + Notes: + - The function uses the `accelerator` library for distributed processing. + - The `wandb` library is used for experiment tracking if enabled. + - The confidence model is loaded and evaluated in a no-gradient mode (`torch.no_grad()`). + - Errors during processing of individual ligands are logged and skipped. + Outputs: + - A CSV file containing the results is saved in the specified output directory. + - A `Readme.txt` file is generated with metadata about the run. + - Optionally, results are logged to Weights & Biases (wandb). + Raises: + - Exceptions during ligand processing are caught and logged without halting the execution. + """ + if args.config: + config_dict = yaml.load(args.config, Loader=yaml.FullLoader) + arg_dict = args.__dict__ + for key, value in config_dict.items(): + if isinstance(value, list): + for v in value: + arg_dict[key].append(v) + else: + arg_dict[key] = value + if args.out_dir is None: args.out_dir = f'inference_out_dir_not_specified/{args.run_name}' + os.makedirs(args.out_dir, exist_ok=True) + + if args.confidence_model_dir is not None: + with open(f'{args.confidence_model_dir}/model_parameters.yml') as f: + args_dicts = yaml.full_load(f) + if 'topN' not in args_dicts.keys(): + args_dicts['topN'] = 1 + confidence_args = Namespace(**args_dicts) + # + confidence_args.transfer_weights = False + confidence_args.use_original_model_cache = True + confidence_args.original_model_dir = None + # load model param & weight bias + if args.confidence_model_dir is not None: + if confidence_args.transfer_weights: + with open(f'{confidence_args.original_model_dir}/model_parameters.yml') as f: + args_dicts = yaml.full_load(f) + if 'topN' not in args_dicts.keys(): + args_dicts['topN'] = 1 + confidence_model_args = Namespace(**args_dicts) + else: + confidence_model_args = confidence_args + # confidence_model_args.add_argument('--topN', type=int, default=1, help='Number of atoms to calculate confidence') + confidence_model_args.mdn_dist_threshold_test = args.mdn_dist_threshold_test if args.mdn_dist_threshold_test is not None else 5.0 + if not hasattr(confidence_model_args,'mdn_dist_threshold_train'): + confidence_model_args.mdn_dist_threshold_train =7.0 + + confidence_model = get_model(confidence_model_args, device, t_to_sigma=None, no_parallel=True, + model_type = 'mdn_model') + + state_dict = torch.load(f'{args.confidence_model_dir}/{args.confidence_ckpt}', map_location=torch.device('cpu')) + confidence_model.load_state_dict(state_dict, strict=True) + confidence_model = confidence_model.to(device) + confidence_model.eval() + + confidence_model = accelerator.prepare(confidence_model) + + if accelerator.is_local_main_process: + if args.wandb: + wandb.login(key = 'yourkey') + run = wandb.init( + entity='SurfDock', + settings=wandb.Settings(start_method="fork"), + project=args.project, + name=args.run_name, + dir = args.wandb_dir, + config=args + ) + df = pd.read_csv(args.data_csv) + pocket_paths = df['pocket_path'].tolist() + ligands_paths = df['ligand_path'].tolist() + ref_ligands = df['ref_ligand'].tolist() + surface_paths = df['protein_surface'].tolist() + esm_embeddings_dict = torch.load(args.esm_embeddings_path) + confidence = [] + confidence_names = [] + sdf_names = [] + start_time = time.time() + pbar = tqdm(zip(pocket_paths,ligands_paths,ref_ligands,surface_paths),total=len(pocket_paths)) + for pocket_path,ligands_path,ref_ligand,surface_path in pbar: + try: + esm_embeddings = esm_embeddings_dict[os.path.splitext(os.path.basename(pocket_path))[0]] + # assert False, f'esmembedding shape : {esm_embeddings.shape}' + test_dataset = ScreenDataset(pocket_path,ligands_path,ref_ligand,surface_path,transform=None, + receptor_radius=confidence_args.receptor_radius, + cache_path=None, split_path=None, + remove_hs=confidence_args.remove_hs, max_lig_size=None, + c_alpha_max_neighbors=confidence_args.c_alpha_max_neighbors, + matching= False, keep_original=True, + popsize=confidence_args.matching_popsize, + maxiter=confidence_args.matching_maxiter, + all_atoms=confidence_args.all_atoms, + atom_radius=confidence_args.atom_radius, + atom_max_neighbors=confidence_args.atom_max_neighbors, + esm_embeddings=esm_embeddings, + require_ligand=False, + num_workers=args.num_workers) + test_loader = DataLoader(dataset=test_dataset, batch_size=args.batch_size, shuffle=False,num_workers=args.num_workers) + if len(test_dataset) == 0: + continue + test_loader= accelerator.prepare(test_loader) + logger.info('Size of test dataset: ', len(test_dataset)) + with torch.no_grad(): + confidence_model.eval() + for confidence_complex_graph_batch in tqdm(test_loader,total = len(test_loader)): + confidence += confidence_model(confidence_complex_graph_batch)[-1].cpu().detach().numpy().tolist() + confidence_names += confidence_complex_graph_batch['name'] + sdf_names += [os.path.basename(ligands_path)]*len(confidence_complex_graph_batch['name']) + assert len(confidence)==len(confidence_names)==len(sdf_names) + # logger.info(len(confidence_complex_graph_batch['name'][0]),len(confidence_complex_graph_batch['name']),confidence_complex_graph_batch['name'][0]) + except Exception as e: + logger.info(e,'some error failed for : ',ligands_path) + continue + # if accelerator.is_local_main_process: + pbar.set_description('screen time used: {:.2f} '.format(time.time()-start_time)) + logger.info('screen time used: ',time.time()-start_time) + if accelerator.is_local_main_process: + result = pd.DataFrame({'sdf_name':sdf_names,'screen_confidence(for molecule rank)':confidence,'pose_file_path':confidence_names}) + csv_flag = os.path.basename(args.data_csv).split('.')[0] + result['pose_prediction_confidence(for pose rank)'] = result['pose_file_path'].apply(lambda x: float(x.split('_')[-1].split('.sdf')[0])) + result['pose_sample_idx'] = result['pose_file_path'].apply(lambda x: float(x.split('sample_idx_')[-1].split('_rank')[0])) + result['pose_rank'] = result['pose_file_path'].apply(lambda x: float(x.split('_rank_')[-1].split('_confidence_')[0])) + result['molecule_name'] = result['pose_file_path'].apply(lambda x: x.split('.sdf_file_inner_idx_')[0].split('/')[-1]) + result['molecule_idx_in_input_file'] = result['pose_file_path'].apply(lambda x: float(x.split('sdf_file_inner_idx_')[-1].split('_sample_idx_')[0])) + result.to_csv(f'{args.out_dir}/{csv_flag}_confidence.csv',index=False) + with open(f"{args.out_dir}/Readme.txt", 'w') as f: + f.write(f"""Result CSV Columns: + - `sdf_name`: The name of the SDF file associated with the molecule. + - `screen_confidence(for molecule rank)`: The confidence score for ranking molecules to screen a library. + - `pose_file_path`: The path of the SDF file associated with the molecule, including detailed metadata. + - `pose_prediction_confidence(for pose rank)`: The confidence score for ranking poses, extracted from `pose_file_path`. + - `pose_sample_idx`: The sample index of the pose, extracted from `pose_file_path`. + - `pose_rank`: The rank of the pose, extracted from `pose_file_path`. + - `molecule_name`: The name of the molecule, extracted from `pose_file_path`. + - `molecule_idx_in_input_file`: The index of the molecule in the input file, extracted from `pose_file_path`. + """) + # np.save(f'{args.out_dir}/confidence.npy', confidence) + if args.wandb: + wandb.finish() +if __name__ == '__main__': + from accelerate import Accelerator + from accelerate.utils import DistributedDataParallelKwargs + kwargs = DistributedDataParallelKwargs(find_unused_parameters=True) + accelerator = Accelerator(kwargs_handlers=[kwargs]) + from accelerate.utils import set_seed + import sys + device = accelerator.device + set_seed(42) + accelerator.print(f'device {str(accelerator.device)} is used!') + main_function() + sys.exit() diff --git a/scripts/inference_accelerate.py b/scripts/inference_accelerate.py new file mode 100644 index 0000000000000000000000000000000000000000..cacf3a0438df0d0cb17377252eeed2e6a2aaabb2 --- /dev/null +++ b/scripts/inference_accelerate.py @@ -0,0 +1,479 @@ +""" +caoduanhua : we should to implemented a parapllel version of evaluate.py for a large dataset +""" + +import copy +import os +import sys + +SCRIPT_DIR = os.path.dirname(os.path.abspath(__file__)) +PROJECT_DIR = os.path.dirname(SCRIPT_DIR) +MODEL_DIR = os.path.join(PROJECT_DIR, "model") +if MODEL_DIR not in sys.path: + sys.path.insert(0, MODEL_DIR) + +import torch +import time +from argparse import ArgumentParser, Namespace, FileType +from datetime import datetime +from functools import partial +import numpy as np +import gc +import pandas as pd +import wandb +import glob +from rdkit import RDLogger +from rdkit.Chem import RemoveHs +from datasets.process_mols import write_mol_with_coords +from torch_geometric.loader import DataLoader +from datasets.pdbbind import PDBBind, read_mol,read_abs_file_mol +from utils.diffusion_utils import t_to_sigma as t_to_sigma_compl, get_t_schedule +from utils.sampling import randomize_position, sampling,inferenceFFOptimize +from utils.utils import get_symmetry_rmsd, remove_all_hs +from score_in_place_dataset.score_dataset import ScreenDataset +from utils.utils import get_model, ExponentialMovingAverage +from utils.visualise import PDBFile +from tqdm import tqdm +from collections import defaultdict +from packaging import version +import warnings +warnings.filterwarnings("ignore", category=UserWarning, module="torch.jit") +RDLogger.DisableLog('rdApp.*') +import yaml +from loguru import logger + +cache_name = datetime.now().strftime('date%d-%m_time%H-%M-%S.%f') +parser = ArgumentParser() + +parser.add_argument('--config', type=FileType(mode='r'), default=None) +parser.add_argument('--data_csv', type=str, default='~/Screen_dataset/dataset/DEKOIS2.csv', help='Path to folder with dataset for score in place') +parser.add_argument('--model_dir', type=str, default=None, help='Path to folder with trained score model and hyperparameters') +parser.add_argument('--ckpt', type=str, default=None, help='Checkpoint to use inside the folder') +parser.add_argument('--confidence_model_dir', type=str, default=None, help='Path to folder with trained confidence model and hyperparameters') +parser.add_argument('--confidence_ckpt', type=str, default=None, help='Checkpoint to use inside the folder') +# save docking result or not +parser.add_argument('--save_docking_result', action='store_true', default=False, help='Whether to save docking result') +# put ligand to pocket center +parser.add_argument('--ligand_to_pocket_center', action='store_true', default=False, help='Whether to put ligand on pocket center') +parser.add_argument('--keep_input_pose', action='store_false', default=False, help='Whether keep original input pose') +parser.add_argument('--use_noise_to_rank', action='store_true', default=False, help='Whether to run the probability flow ODE') +parser.add_argument('--num_cpu', type=int, default=None, help='if this is a number instead of none, the max number of cpus used by torch will be set to this.') +parser.add_argument('--run_name', type=str, default='test_ns_48_nv_10_layer_62023-06-25_07-54-08_model', help='') +parser.add_argument('--project', type=str, default='ligbind_inf_test_mdn', help='') +parser.add_argument('--surface_path', type=str, default='~/PDBBind_processed_8A_surface/', help='test dataset surface path') +parser.add_argument('--esm_embeddings_path', type=str, default='~/PDBBIND/esm_embedding/esm_embedding_pocket_for_train/esm2_3billion_embeddings.pt', help='test dataset esmbedding path') +parser.add_argument('--out_dir', type=str, default='~/test_workdir/mdn_result_40', help='Where to save results to') +parser.add_argument('--batch_size', type=int, default=40, help='Number of poses to sample in parallel we recommand set number = batch_size_molecule*samples_per_complex') +parser.add_argument('--batch_size_molecule', type=int, default=1, help='Number of molecul to sample in parallel') +parser.add_argument('--cache_path', type=str, default='~/PDBBIND/cache_PDBBIND_pocket_8A', help='Folder from where to load/restore cached dataset') +parser.add_argument('--data_dir', type=str, default='~/PDBBIND/PDBBind_pocket_8A/', help='Folder containing original structures') +parser.add_argument('--split_path', type=str, default='~/data/splits/timesplit_test', help='Path of file defining the split') +parser.add_argument('--no_overlap_names_path', type=str, default='~/data/splits/timesplit_test_no_rec_overlap', help='Path text file with the folder names in the test set that have no receptor overlap with the train set') +parser.add_argument('--no_model', action='store_true', default=False, help='Whether to return seed conformer without running model') +parser.add_argument('--no_random', action='store_true', default=False, help='Whether to add randomness in diffusion steps') +parser.add_argument('--no_final_step_noise', action='store_true', default=False, help='Whether to add noise after the final step') +parser.add_argument('--ode', action='store_true', default=False, help='Whether to run the probability flow ODE') +parser.add_argument('--wandb', action='store_true', default=False, help='') +parser.add_argument('--wandb_dir', type=str, default='~/test_workdir', help='Folder in which to save wandb logs') +parser.add_argument('--inference_steps', type=int, default=20, help='Number of denoising steps') +parser.add_argument('--limit_complexes', type=int, default=0, help='Limit to the number of complexes') +parser.add_argument('--num_workers', type=int, default=1, help='Number of workers for dataset creation') +parser.add_argument('--num_process', type=int, default=20, help='Number of parallel workers for minimized.') +parser.add_argument('--tqdm', action='store_true', default=False, help='Whether to show progress bar') +parser.add_argument('--save_visualisation', action='store_true', default=False, help='Whether to save visualizations') +parser.add_argument('--samples_per_complex', type=int, default=40, help='Number of poses to sample for each complex') +parser.add_argument('--save_docking_result_number', type=int, default=1, help='Number of poses to save in disk for each complex') +parser.add_argument('--actual_steps', type=int, default=None, help='') +parser.add_argument('--inference_mode', default='Screen', help='inference mode',choices=['Screen','evaluate']) +parser.add_argument('--head_index', type=int, default=0, help='the head index to start inference,this optinal to inference use multi-GPU every GPU minimized a part of csv file ') +parser.add_argument('--tail_index', type=int, default=-1, help='the tail index to start inference,this optinal to inference use multi-GPU every GPU minimized a part of csv file') +parser.add_argument('--ligandsMaxAtoms', type=int, default=80, help='the max number of atoms in ligand') +parser.add_argument('--random_seed', type=int, default=42, help='random seed') +# force_minimized param +parser.add_argument('--force_optimize', action='store_true', default=False, help='') +parser.add_argument('--mdn_dist_threshold_test', type=float, default=3.0, help='mdn_dist_threshold_test') +args = parser.parse_args() +nowtime = datetime.now().strftime('%Y-%m-%d') +log_file_flag = '-'.join(args.project.split('/')) +logger.add(f'{os.path.dirname(args.out_dir)}/log-inference-{log_file_flag}-{nowtime}.log', rotation="500MB") +logger.info('Runing inference script in path: {}',os.getcwd()) +logger.info('Runing inference with args: {}',args) + +def main_function(): + if accelerator.is_local_main_process: + if args.wandb: + wandb.login(key = 'yourkey') + run = wandb.init( + entity='SurfDock', + settings=wandb.Settings(start_method="fork"), + project=args.project, + name=args.run_name, + dir = args.wandb_dir, + config=args + ) + if args.config: + config_dict = yaml.load(args.config, Loader=yaml.FullLoader) + arg_dict = args.__dict__ + for key, value in config_dict.items(): + if isinstance(value, list): + for v in value: + arg_dict[key].append(v) + else: + arg_dict[key] = value + if args.out_dir is None: args.out_dir = f'inference_out_dir_not_specified/{args.run_name}' + os.makedirs(args.out_dir, exist_ok=True) + with open(f'{args.model_dir}/model_parameters.yml') as f: + score_model_args = Namespace(**yaml.full_load(f)) + + + if args.confidence_model_dir is not None: + with open(f'{args.confidence_model_dir}/model_parameters.yml') as f: + confidence_args = Namespace(**yaml.full_load(f)) + # + confidence_args.transfer_weights = False + confidence_args.use_original_model_cache = True + confidence_args.original_model_dir = None + confidence_args.mdn_dist_threshold_test = args.mdn_dist_threshold_test if args.mdn_dist_threshold_test is not None else 5.0 + if not hasattr(confidence_args,'mdn_dist_threshold_train'): + confidence_args.mdn_dist_threshold_train =7.0 + + if args.confidence_model_dir is not None: + if not (confidence_args.use_original_model_cache or confidence_args.transfer_weights): + # if the confidence model uses the same type of data as the original model then we do not need this dataset and can just use the complexes + logger.info('HAPPENING | confidence model uses different type of graphs than the score model. Loading (or creating if not existing) the data for the confidence model now.') + confidence_test_dataset = PDBBind(transform=None, root=args.data_dir, limit_complexes=args.limit_complexes, + receptor_radius=confidence_args.receptor_radius, + cache_path=args.cache_path, split_path=args.split_path, + remove_hs=confidence_args.remove_hs, max_lig_size=None, c_alpha_max_neighbors=confidence_args.c_alpha_max_neighbors, + matching=not confidence_args.no_torsion, keep_original=True, + popsize=confidence_args.matching_popsize, + maxiter=confidence_args.matching_maxiter, + all_atoms=confidence_args.all_atoms, + atom_radius=confidence_args.atom_radius, + atom_max_neighbors=confidence_args.atom_max_neighbors, + esm_embeddings_path= args.esm_embeddings_path, require_ligand=True, + num_workers=args.num_workers,surface_path = args.surface_path) + confidence_complex_dict = {d.name: d for d in confidence_test_dataset} + + t_to_sigma = partial(t_to_sigma_compl, args=score_model_args) + + if not args.no_model: + model = get_model(score_model_args, device, t_to_sigma=t_to_sigma, no_parallel=True,model_type = score_model_args.model_type) + state_dict = torch.load(f'{args.model_dir}/{args.ckpt}', map_location=torch.device('cpu')) + if args.ckpt == 'last_model.pt': + model_state_dict = state_dict['model'] + ema_weights_state = state_dict['ema_weights'] + model.load_state_dict(model_state_dict, strict=True) + ema_weights = ExponentialMovingAverage(model.parameters(), decay=score_model_args.ema_rate) + ema_weights.load_state_dict(ema_weights_state, device=device) + ema_weights.copy_to(model.parameters()) + else: + model.load_state_dict(state_dict, strict=False) + model = model.to(device) + model.eval() + logger.info('loaded model weight for score model') + if args.confidence_model_dir is not None: + if confidence_args.transfer_weights: + with open(f'{confidence_args.original_model_dir}/model_parameters.yml') as f: + confidence_model_args = Namespace(**yaml.full_load(f)) + else: + confidence_model_args = confidence_args + + confidence_model = get_model(confidence_model_args, device, t_to_sigma=t_to_sigma, no_parallel=True, + model_type = confidence_model_args.model_type) + state_dict = torch.load(f'{args.confidence_model_dir}/{args.confidence_ckpt}', map_location=torch.device('cpu')) + confidence_model.load_state_dict(state_dict, strict=True) + confidence_model = confidence_model.to(device) + confidence_model.eval() + else: + confidence_model = None + confidence_args = None + confidence_model_args = None + + + tr_schedule = get_t_schedule(inference_steps=args.inference_steps) + rot_schedule = tr_schedule + tor_schedule = tr_schedule + logger.info('t schedule:{}',tr_schedule) + logger.info('Loading data ...........') + + """ + Load data from csv file to get the path of pocket,ligand,ref_ligand,surface + + """ + df = pd.read_csv(args.data_csv)[args.head_index:args.tail_index] + protein_paths = df['protein_path'].tolist() + pocket_paths = df['pocket_path'].tolist() + ligands_paths = df['ligand_path'].tolist() + ref_ligands = df['ref_ligand'].tolist() + surface_paths = df['protein_surface'].tolist() + if 'pocket_center' in df.columns: + pocket_centers = df['pocket_center'].tolist() + new_pocket_centers = [] + for center in pocket_centers: + x = center.split(',')[0] + y = center.split(',')[1] + z = center.split(',')[2] + new_pocket_centers.append(np.array([(float(x),float(y),float(z))])) + pocket_centers = new_pocket_centers + else: + pocket_centers = [None]*len(protein_paths) + + esm_embeddings_dict = torch.load(args.esm_embeddings_path) + confidence_list = [] + confidence_names = [] + sdf_names = [] + pocket_path_list =[] + + failures = 0 + N = args.samples_per_complex + all_molecules = 0 + pbar = tqdm(zip(pocket_paths,ligands_paths,ref_ligands,surface_paths,protein_paths,pocket_centers),total=len(pocket_paths)) + start_time = time.time() + for pocket_path,ligands_path,ref_ligand,surface_path,protein_path,pocket_center in pbar: + in_loop_start_time = time.time() + + try: + + dirname = os.path.splitext(pocket_path.split('/')[-1])[0] + '_'+ os.path.splitext(ligands_path.split('/')[-1])[0] + write_dir = os.path.join(args.out_dir,'SurfDock_docking_result',dirname)#f'{args.out_dir}/SurfDock_docking_result/{dirname}' + os.makedirs(write_dir, exist_ok=True) + + esm_embeddings = copy.deepcopy(esm_embeddings_dict[os.path.splitext(os.path.basename(pocket_path))[0]]) + + test_dataset = ScreenDataset(pocket_path,ligands_path,ref_ligand,surface_path,pocket_center,transform=None, + receptor_radius=confidence_args.receptor_radius, + cache_path=None, split_path=None, + remove_hs=confidence_args.remove_hs, max_lig_size=None, + c_alpha_max_neighbors=confidence_args.c_alpha_max_neighbors, + matching= False, keep_original=True, + popsize=confidence_args.matching_popsize, + maxiter=confidence_args.matching_maxiter, + all_atoms=confidence_args.all_atoms, + atom_radius=confidence_args.atom_radius, + atom_max_neighbors=confidence_args.atom_max_neighbors, + esm_embeddings=esm_embeddings, + require_ligand=False, + num_workers=args.num_workers, + keep_input_pose = args.keep_input_pose, + save_dir = write_dir, + inference_mode = args.inference_mode, + ligandsMaxAtoms=args.ligandsMaxAtoms) + test_sample_num = len(test_dataset) + all_molecules += test_sample_num + test_loader = DataLoader(dataset=test_dataset, batch_size=args.batch_size_molecule, shuffle=False) + if test_sample_num == 0: + logger.error('No complexes need to be docking (skip before done or some errors) in {}', pocket_path) + continue + # test_loader= accelerator.prepare(test_loader) + logger.info('Protein {} Size of test dataset: {}',os.path.splitext(os.path.basename(pocket_path))[0], test_sample_num) + ##### use torch.__version__orch complie to speed up the process ### + # if version.parse(torch.__version__.split('+')[0])> version.parse("2.0"): + # model = torch.compile(model) + # confidence_model = torch.compile(confidence_model) + # logger.info('Your are using torch version={} , so SurfDock will use torch.compile to complie model and confidence model',torch.__version__) + ######################################################### + model = accelerator.prepare(model) + test_loader= accelerator.prepare(test_loader) + confidence_model = accelerator.prepare(confidence_model) + """ + Start sampling conformers by SurfDock + """ + for idx, orig_complex_graph in tqdm(enumerate(test_loader),total = len(test_loader),disable= not accelerator.is_local_main_process): + + try: + if 'ligand' not in orig_complex_graph.node_types: + logger.error('some error failed for conformer generate in rdkit: idx in batch graph: {}, ligand_path: {}',idx,ligands_path) + continue + orig_complex_graph_list = orig_complex_graph.to_data_list() + # add protein pocket information for minimized stage + for temp_graph in orig_complex_graph_list: + temp_graph['protein_path'] = protein_path + temp_graph['pocket_path'] = pocket_path + + success = 0 + sample_count_failed = 0 + data_list = [] + # object + data_list = [copy.deepcopy(temp_graph) for temp_graph in orig_complex_graph_list for _ in range(N)] + while not success: # keep trying in case of failure (sometimes stochastic) + + try: + + # data_list = [copy.deepcopy(temp_graph) for temp_graph in orig_complex_graph_list for _ in range(N)] + success = 1 + randomize_position(data_list, score_model_args.no_torsion, args.no_random, score_model_args.tr_sigma_max,ligand_to_pocket_center = args.ligand_to_pocket_center) + pdb = None + if args.save_visualisation: + visualization_list = [] + for idx, graph in enumerate(data_list): + # raw pose + lig = read_mol(args.data_dir, graph['name'][0], remove_hs=score_model_args.remove_hs) + pdb = PDBFile(lig) + pdb.add(lig, 0, 0) + # pose rdkit matching + orig_complex_count = idx//N + + pdb.add((orig_complex_graph_list[orig_complex_count]['ligand'].pos + orig_complex_graph_list[orig_complex_count].original_center).detach().cpu(), 1, 0) + # random rdkit matching + pdb.add((graph['ligand'].pos + (graph.original_center).detach().cpu()), part=1, order=1) + visualization_list.append(pdb) + else: + visualization_list = None + + if not args.no_model: + + confidence_data_list = None + + data_list, confidence = sampling(input_data_list=data_list, model=model, + inference_steps=args.actual_steps if args.actual_steps is not None else args.inference_steps, + tr_schedule=tr_schedule, rot_schedule=rot_schedule, + tor_schedule=tor_schedule, + device=device, t_to_sigma=t_to_sigma, model_args=score_model_args, + no_random=args.no_random, + ode=args.ode, visualization_list=visualization_list, + confidence_model=confidence_model, + confidence_data_list=confidence_data_list, + confidence_model_args=confidence_model_args, + batch_size=args.batch_size, + no_final_step_noise=args.no_final_step_noise,args = args) + accelerator.wait_for_everyone() + + confidence = confidence.cpu().detach().numpy() + + # save confidence + confidence_list += confidence.tolist() + for _ in range(len(orig_complex_graph_list)): + + confidence_names.extend([orig_complex_graph_list[_]['name']]*N) + pocket_path_list.extend([os.path.basename(pocket_path)]*N) + + sdf_names += [os.path.basename(ligands_path)]*len(confidence) + + assert len(confidence_list)==len(confidence_names)==len(sdf_names)==len(pocket_path_list) + """ add a save command by caoduanhua to save the last state of ligand """ + ######################################################################## + if args.save_docking_result: + """"if you use multiple molecule parallel inference, you should re_order the confidence one by one""" + # add a parm to control the number of save ligand pose + head_threshold = 0 + tail_threshold = N + confidence_tmp = confidence[head_threshold:tail_threshold] + re_order = np.argsort(confidence_tmp)[::-1] + if args.inference_mode=='evaluate': + true_mol = remove_all_hs(read_abs_file_mol(ref_ligand)) + for _ in range(len(orig_complex_graph_list)): + for rank, batch_idx in enumerate(re_order[:args.save_docking_result_number]): + true_idx = head_threshold + batch_idx + mol_pred = copy.deepcopy(data_list[true_idx]['mol']) + + pos = data_list[true_idx]['ligand'].pos.cpu().numpy() + orig_complex_graph_list[_].original_center.cpu().numpy() + + if score_model_args.remove_hs: mol_pred = remove_all_hs(mol_pred) + + + if args.inference_mode=='evaluate': + try: + rmsd = get_symmetry_rmsd(true_mol, true_mol.GetConformers()[0].GetPositions(), [pos])[0] + except Exception as e: + logger.warning("Using non corrected RMSD because of the error:{}", e) + + rmsd = np.sqrt(((true_mol.GetConformers()[0].GetPositions() - pos) ** 2).sum(axis=-1).mean(axis=0)) + result_filename = f'{data_list[true_idx]["name"]}_sample_idx_{batch_idx}_rank_{rank + 1}_rmsd_{rmsd}_confidence_{confidence_tmp[batch_idx]}.sdf' + else: + result_filename = f'{data_list[true_idx]["name"]}_sample_idx_{batch_idx}_rank_{rank + 1}_confidence_{confidence_tmp[batch_idx]}.sdf' + + write_mol_with_coords(mol_pred, pos, os.path.join(write_dir, result_filename)) + + if args.save_visualisation: + write_dir_vis = f'{args.out_dir}/SurfDock_docking_result/{data_list[true_idx]["name"]}' + os.makedirs(write_dir, exist_ok=True) + if args.inference_mode=='evaluate': + vis_filename =f'{data_list[true_idx]["name"]}_sample_idx_{batch_idx}_rank_{rank + 1}_rmsd_{rmsd}_confidence_{confidence_tmp[batch_idx]}.pdb' + else: + vis_filename = f'{data_list[true_idx]["name"]}_sample_idx_{batch_idx}_rank_{rank + 1}_confidence_{confidence_tmp[batch_idx]}.pdb' + try: + visualization_list[batch_idx].write( + f'{write_dir_vis}/{vis_filename}') + except: + continue + head_threshold += N + tail_threshold += N + + if _ < len(orig_complex_graph_list) - 1: + + confidence_tmp = confidence[head_threshold:tail_threshold] + re_order = np.argsort(confidence_tmp)[::-1] + except Exception as e: + # if isinstance(e,RecursionError) or 'out of memory' in str(e): + data_list = None + referrers = gc.get_referrers(data_list) + for ref in referrers: + ref=None + gc.collect() + torch.cuda.empty_cache() + data_list = [copy.deepcopy(temp_graph) for temp_graph in orig_complex_graph_list for _ in range(N)] + logger.error("Failed on :{}, error of :{}", orig_complex_graph["name"], e) + failures += 1 + sample_count_failed +=1 + if sample_count_failed > 5: + logger.error(" Skip by five times Failed on :{}, error of :{}", orig_complex_graph["name"], e) + success = 1 + else: + success = 0 + + except Exception as e: + if 'out of memory' in str(e): + logger.critical('| WARNING: ran out of memory, skipping batch') + orig_complex_graph_list,orig_complex_graph,data_list=None,None,None + referrers = gc.get_referrers(data_list) + for ref in referrers: + ref=None + gc.collect() + torch.cuda.empty_cache() + logger.error('Some error failed for sampling: idx in batch : {}, ligand_path: {},error of :{} ',idx,ligands_path,e) + + continue + # if args.inference_mode=='evaluate': + esm_embeddings,test_dataset,test_loader,orig_complex_graph_list,orig_complex_graph,data_list=None,None,None,None,None,None + gc.collect() + torch.cuda.empty_cache() + except Exception as e: + logger.error('Some error failed for graph data. ligand_path: {},error of :{}',ligands_path,e) + esm_embeddings,test_dataset,test_loader,orig_complex_graph_list,orig_complex_graph,data_list=None,None,None,None,None,None + referrers = gc.get_referrers(data_list) + for ref in referrers: + ref=None + gc.collect() + torch.cuda.empty_cache() + continue + logger.info('Protein {} used time: {}',os.path.splitext(os.path.basename(pocket_path))[0],time.time() - in_loop_start_time) + accelerator.wait_for_everyone() + docking_time = time.time() - start_time + if accelerator.is_local_main_process: + logger.info('Docking time used for one moleculer: {}',docking_time/ all_molecules) + logger.info('Docking time used: {}', docking_time) + logger.info('Sampling conformers number: {}',all_molecules*args.samples_per_complex) + logger.info('Output conformers number: {}', all_molecules*args.save_docking_result_number) + logger.info('Docking output molecule number: {}',all_molecules) + # logger.info('Docking time used for one moleculer: {}',docking_time/all_molecules) + + result = pd.DataFrame({'sdf_name':sdf_names,'confidence':confidence_list,'confidence_name':confidence_names,'pocket_path':pocket_path_list}) + csv_flag = os.path.basename(args.data_csv).split('.')[0] + result.to_csv(f'{args.out_dir}/{csv_flag}_head_{str(args.head_index)}_tail_{str(args.tail_index)}_confidence_on_device_{device}.csv',index=False) + + if accelerator.is_local_main_process: + if args.wandb: + wandb.finish() +if __name__ == '__main__': + from accelerate import Accelerator + from accelerate.utils import DistributedDataParallelKwargs + kwargs = DistributedDataParallelKwargs(find_unused_parameters=True) + accelerator = Accelerator(kwargs_handlers=[kwargs]) + from accelerate.utils import set_seed + device = accelerator.device + set_seed(args.random_seed) + from functools import partial + + accelerator.print(f'device {str(accelerator.device)} is used!') + main_function() diff --git a/scripts/train_accelarete.py b/scripts/train_accelarete.py new file mode 100644 index 0000000000000000000000000000000000000000..45d24efbb63f60bbd8a7c067c9153d7d3688d54c --- /dev/null +++ b/scripts/train_accelarete.py @@ -0,0 +1,242 @@ +import warnings +warnings.filterwarnings("ignore", category=UserWarning, module="torch.jit._check") +import copy +import math +import os +import sys +from functools import partial + +import wandb +import torch +torch.multiprocessing.set_sharing_strategy('file_system') + +import resource +rlimit = resource.getrlimit(resource.RLIMIT_NOFILE) +resource.setrlimit(resource.RLIMIT_NOFILE, (64000, rlimit[1])) + +import yaml + +SCRIPT_DIR = os.path.dirname(os.path.abspath(__file__)) +PROJECT_DIR = os.path.dirname(SCRIPT_DIR) +MODEL_DIR = os.path.join(PROJECT_DIR, "model") +if MODEL_DIR not in sys.path: + sys.path.insert(0, MODEL_DIR) + +from utils.diffusion_utils import t_to_sigma as t_to_sigma_compl +from datasets.pdbbind import construct_loader +from utils.parsing import parse_train_args +from utils.training import train_epoch, test_epoch, loss_function, inference_epoch,inference_epoch_parallel +from utils.utils import save_yaml_file, get_optimizer_and_scheduler, get_model, ExponentialMovingAverage +import datetime +from loguru import logger +# from models.score_model_mdn_energy import TensorProductEnergyModel +def train(args, model, optimizer, scheduler, ema_weights,train_loader, val_loader, t_to_sigma, run_dir,accelerator): + best_val_loss = math.inf + best_val_inference_value = math.inf if args.inference_earlystop_goal == 'min' else 0 + best_epoch = 0 + best_val_inference_epoch = 0 + loss_fn = partial(loss_function, tr_weight=args.tr_weight, rot_weight=args.rot_weight, + tor_weight=args.tor_weight, no_torsion=args.no_torsion) + if accelerator.is_local_main_process: + logger.info("Starting training...") + + logger.info('Load val inference dataset ...') + val_inference_datalist = val_loader.dataset.get_complexs_list(args.num_inference_complexes) + if accelerator.is_local_main_process: + logger.info(f'Size of dataset is : {len(val_inference_datalist)}.') + scheduler.scheduler.num_bad_epochs = 1 + for epoch in range(args.n_epochs): + if accelerator.is_local_main_process: + if epoch % 5 == 0: logger.info(f"Run name: {args.run_name}") + logs = {} + #################trainging ######################## + # logger.info('model intance',isinstance(model,TensorProductEnergyModel)) + train_losses = train_epoch(model, train_loader, optimizer, device, t_to_sigma, loss_fn,accelerator,ema_weights) + # accelerator.wait_for_everyone() + if accelerator.is_local_main_process: + nowtime = datetime.datetime.now().strftime('%Y-%m-%d %H:%M:%S') + logger.info(f"epoch【{epoch}】@{nowtime} --> train_metric=") + logger.info("Epoch {}: Training loss {:.4f} tr {:.4f} rot {:.4f} tor {:.4f}" + .format(epoch, train_losses['loss'], train_losses['tr_loss'], train_losses['rot_loss'], + train_losses['tor_loss']),flush=True) + # accelerator.wait_for_everyone() + # unwrapped_model = accelerator.unwrap_model(model) + ema_weights.store(model.parameters()) + if args.use_ema: ema_weights.copy_to(model.parameters()) # load ema parameters into model for running validation and inference + ############### trainging end####################### + + val_losses = test_epoch(model, val_loader, device, t_to_sigma, loss_fn, accelerator,args.test_sigma_intervals,model_type=args.model_type) + ##################### + accelerator.wait_for_everyone() + if accelerator.is_local_main_process: + nowtime = datetime.datetime.now().strftime('%Y-%m-%d %H:%M:%S') + logger.info(f"epoch【{epoch}】@{nowtime} --> eval_metric=") + logger.info("Epoch {}: Validation loss {:.4f} tr {:.4f} rot {:.4f} tor {:.4f}" + .format(epoch, val_losses['loss'], val_losses['tr_loss'], val_losses['rot_loss'], val_losses['tor_loss'])) + if args.val_inference_freq != None and (epoch + 1) % args.val_inference_freq == 0 and (epoch + 1) > args.skip_inference_freq: + + inf_metrics = inference_epoch_parallel(model, val_inference_datalist, device, t_to_sigma, args,accelerator) + if accelerator.is_local_main_process: + nowtime = datetime.datetime.now().strftime('%Y-%m-%d %H:%M:%S') + logger.info(f"epoch【{epoch}】@{nowtime} --> inference_metric=") + logger.info("Epoch {}: Val inference rmsds_lt2 {:.3f} rmsds_lt5 {:.3f}" + .format(epoch, inf_metrics['rmsds_lt2'], inf_metrics['rmsds_lt5'])) + + logs.update({'valinf_' + k: v for k, v in inf_metrics.items()}, step=epoch + 1) + + if not args.use_ema: ema_weights.copy_to(model.parameters()) + accelerator.wait_for_everyone() + # ema weight state dict + unwrapped_model = accelerator.unwrap_model(model) + ema_state_dict = copy.deepcopy(unwrapped_model.state_dict() if device.type == 'cuda' else unwrapped_model.state_dict()) + # last model weight state dict + ema_weights.restore(model.parameters()) + accelerator.wait_for_everyone() + unwrapped_model = accelerator.unwrap_model(model) + # ema_state_dict = copy.deepcopy(unwrapped_model.state_dict() if device.type == 'cuda' else unwrapped_model.state_dict()) + state_dict = unwrapped_model.state_dict() if device.type == 'cuda' else unwrapped_model.state_dict() + + logs.update({'train_' + k: v for k, v in train_losses.items()}) + logs.update({'val_' + k: v for k, v in val_losses.items()}) + logs['current_lr'] = optimizer.param_groups[0]['lr'] + + if args.wandb and accelerator.is_local_main_process: + wandb.log(logs, step=epoch + 1) + + + if args.inference_earlystop_metric in logs.keys() and \ + (args.inference_earlystop_goal == 'min' and logs[args.inference_earlystop_metric] <= best_val_inference_value or + args.inference_earlystop_goal == 'max' and logs[args.inference_earlystop_metric] >= best_val_inference_value): + best_val_inference_value = logs[args.inference_earlystop_metric] + best_val_inference_epoch = epoch + if accelerator.is_local_main_process: + torch.save(state_dict, os.path.join(run_dir, 'best_inference_epoch_model.pt')) + torch.save(ema_state_dict, os.path.join(run_dir, 'best_ema_inference_epoch_model.pt')) + + if val_losses['loss'] <= best_val_loss: + best_val_loss = val_losses['loss'] + best_epoch = epoch + if accelerator.is_local_main_process: + torch.save(state_dict, os.path.join(run_dir, 'best_model.pt')) + torch.save(ema_state_dict, os.path.join(run_dir, 'best_ema_model.pt')) + + if scheduler and (epoch + 1) % args.val_inference_freq == 0 and (epoch + 1) > args.skip_inference_freq: + if args.val_inference_freq is not None and (epoch + 1) > args.skip_inference_freq: + + scheduler.step(best_val_inference_value) + + else: + + scheduler.step(-1*val_losses['loss']) + if scheduler.scheduler.num_bad_epochs < accelerator.num_processes: + scheduler.scheduler.num_bad_epochs = 1 + + if accelerator.is_local_main_process: + # accelerator.wait_for_everyone() + # unwrapped_optimizer = accelerator.unwrap_model(optimizer) + torch.save({ + 'epoch': epoch, + 'model': state_dict, + 'optimizer': optimizer.state_dict(), + 'ema_weights': ema_weights.state_dict(), + }, os.path.join(run_dir, 'last_model.pt')) + if accelerator.is_local_main_process: + + logger.info("Best Validation Loss {} on Epoch {}".format(best_val_loss, best_epoch)) + logger.info("Best inference metric {} on Epoch {}".format(best_val_inference_value, best_val_inference_epoch)) + if args.wandb: + wandb.finish() + +# from accelerate.utils import DummyOptim, DummyScheduler, set_seed +def main_function(): + import typing + args = parse_train_args() + if args.config: + config_dict = yaml.load(args.config, Loader=yaml.FullLoader) + arg_dict = args.__dict__ + for key, value in config_dict.items(): + if isinstance(value, list): + for v in value: + arg_dict[key].append(v) + elif isinstance(value, typing.Dict): + arg_dict[key] = value['value'] + else: + arg_dict[key] = value + # args.config = args.config.name + # logger.info(args) + run_dir = os.path.join(args.log_dir, args.run_name) + os.makedirs(run_dir, exist_ok=True) + logger.add(os.path.join(run_dir,'LogFile.log'), rotation='100 MB') + logger.info(f'Args:{args}') + if accelerator.is_local_main_process: + # os.makedirs(args.log_dir, exist_ok=True) + # args.run_name =args.run_name + datetime.datetime.now().strftime('%Y-%m-%d_%H-%M-%S') + if args.wandb: + wandb.login(key = 'yourkey') + + wandb.init( + entity='SurfDock', + settings=wandb.Settings(start_method="fork"), + project=args.project, + name=args.run_name , + dir = args.wandb_dir, + config=args + ) + # wandb.log({'numel': numel}) + # args.run_name = args.run_name + datetime.datetime.now().strftime('%Y-%m-%d_%H-%M-%S') + assert (args.inference_earlystop_goal == 'max' or args.inference_earlystop_goal == 'min') + if args.val_inference_freq is not None and args.scheduler is not None: + assert (args.scheduler_patience > args.val_inference_freq) # otherwise we will just stop training after args.scheduler_patience epochs + if args.cudnn_benchmark: + torch.backends.cudnn.benchmark = True + # construct loader + t_to_sigma = partial(t_to_sigma_compl, args=args) + train_loader, val_loader = construct_loader(args, t_to_sigma) + # logger.info(" t_to_sigma: ", t_to_sigma) + model = get_model(args, device, t_to_sigma=t_to_sigma,model_type = args.model_type) + + optimizer, scheduler = get_optimizer_and_scheduler(args,model, accelerator,scheduler_mode='max') + ema_weights = ExponentialMovingAverage(model.parameters(),decay=args.ema_rate) + ################################################# + if args.restart_dir: + try: + dict = torch.load(f'{args.restart_dir}/last_model.pt', map_location=torch.device('cpu')) + if args.restart_lr is not None: dict['optimizer']['param_groups'][0]['lr'] = args.restart_lr + optimizer.load_state_dict(dict['optimizer']) + model.load_state_dict(dict['model'], strict=True) + if hasattr(args, 'ema_rate'): + ema_weights.load_state_dict(dict['ema_weights'], device=device) + logger.info("Restarting from epoch: {}".format(dict['epoch'])) + except Exception as e: + logger.info(f"Exception: {e}") + dict = torch.load(f'{args.restart_dir}/best_model.pt', map_location=torch.device('cpu')) + model.module.load_state_dict(dict, strict=True) + logger.info("Due to exception had to take the best epoch and no optimiser") + ################################################# + model = accelerator.prepare(model) + optimizer, train_loader, val_loader, scheduler = accelerator.prepare( + optimizer,train_loader, val_loader, scheduler) + + numel = sum([p.numel() for p in model.parameters()]) + if accelerator.is_local_main_process: + logger.info(f'Model with {numel} parameters') + # record parameters + # run_dir = os.path.join(args.log_dir, args.run_name) + yaml_file_name = os.path.join(run_dir, 'model_parameters.yml') + save_yaml_file(yaml_file_name, args.__dict__) + args.device = device + train(args, model, optimizer, scheduler, ema_weights,train_loader, val_loader, t_to_sigma, run_dir,accelerator) + # wandb.finish() +if __name__ == '__main__': + from accelerate import Accelerator + from accelerate.utils import DistributedDataParallelKwargs + kwargs = DistributedDataParallelKwargs(find_unused_parameters=True) + accelerator = Accelerator(kwargs_handlers=[kwargs]) + from accelerate.utils import set_seed + + device = accelerator.device + set_seed(42) + # accelerator = Accelerator(mixed_precision=mixed_precision) + logger.info(f'device {str(accelerator.device)} is used!') + # device = torch.device('cuda:0' if torch.cuda.is_available() else 'cpu') + main_function() diff --git a/scripts/train_mdn_accelarete.py b/scripts/train_mdn_accelarete.py new file mode 100644 index 0000000000000000000000000000000000000000..831da0176711c1cf3f42ec9fabbb80d27b8fa82f --- /dev/null +++ b/scripts/train_mdn_accelarete.py @@ -0,0 +1,211 @@ +import copy +import math +import os +import sys +from functools import partial + +import wandb +import torch +torch.multiprocessing.set_sharing_strategy('file_system') + +import resource +rlimit = resource.getrlimit(resource.RLIMIT_NOFILE) +resource.setrlimit(resource.RLIMIT_NOFILE, (64000, rlimit[1])) + +import yaml + +SCRIPT_DIR = os.path.dirname(os.path.abspath(__file__)) +PROJECT_DIR = os.path.dirname(SCRIPT_DIR) +MODEL_DIR = os.path.join(PROJECT_DIR, "model") +if MODEL_DIR not in sys.path: + sys.path.insert(0, MODEL_DIR) + +from utils.diffusion_utils import t_to_sigma as t_to_sigma_compl +from datasets.pdbbind import construct_loader +from utils.parsing import parse_train_args +from utils.training_mdn import train_mdn_epoch, test_mdn_epoch +from utils.utils import save_yaml_file, get_optimizer_and_scheduler, get_model, ExponentialMovingAverage +import datetime + +def train(args, model, optimizer, scheduler, ema_weights,train_loader, val_loader, t_to_sigma, run_dir,accelerator): + best_val_loss = math.inf + best_val_inference_value = math.inf if args.inference_earlystop_goal == 'min' else 0 + best_epoch = 0 + best_val_inference_epoch = 0 + early_stop_patience = args.mdn_early_stop_patience + patience_count = 0 + logger.info("Starting training...") + for epoch in range(args.n_epochs): + if epoch % 5 == 0: logger.info("Run name: {}".foramt(args.run_name)) + logs = {} + #################trainging ######################## + train_losses = train_mdn_epoch(model, train_loader, optimizer, device,accelerator,ema_weights) + # accelerator.wait_for_everyone() + if accelerator.is_local_main_process: + nowtime = datetime.datetime.now().strftime('%Y-%m-%d %H:%M:%S') + logger.info(f"epoch【{epoch}】@{nowtime} --> train_metric=") + logger.info("Epoch {}: Training loss {:.4f}" + .format(epoch, train_losses['loss'],flush=True)) + # accelerator.wait_for_everyone() + # unwrapped_model = accelerator.unwrap_model(model) + ema_weights.store(model.parameters()) + if args.use_ema: ema_weights.copy_to(model.parameters()) # load ema parameters into model for running validation and inference + ############### trainging end####################### + val_losses = test_mdn_epoch(model, val_loader, device, accelerator,args.test_sigma_intervals) + ##################### + accelerator.wait_for_everyone() + if accelerator.is_local_main_process: + nowtime = datetime.datetime.now().strftime('%Y-%m-%d %H:%M:%S') + logger.info(f"epoch【{epoch}】@{nowtime} --> eval_metric=") + logger.info("Epoch {}: Validation loss {:.4f} " + .format(epoch, val_losses['loss'])) + + if not args.use_ema: ema_weights.copy_to(model.parameters()) + accelerator.wait_for_everyone() + # ema weight state dict + unwrapped_model = accelerator.unwrap_model(model) + ema_state_dict = copy.deepcopy(unwrapped_model.state_dict() if device.type == 'cuda' else unwrapped_model.state_dict()) + # last model weight state dict + ema_weights.restore(model.parameters()) + accelerator.wait_for_everyone() + unwrapped_model = accelerator.unwrap_model(model) + # ema_state_dict = copy.deepcopy(unwrapped_model.state_dict() if device.type == 'cuda' else unwrapped_model.state_dict()) + state_dict = unwrapped_model.state_dict() if device.type == 'cuda' else unwrapped_model.state_dict() + if accelerator.is_local_main_process: + # accelerator.wait_for_everyone() + if args.wandb: + logs.update({'train_' + k: v for k, v in train_losses.items()}) + logs.update({'val_' + k: v for k, v in val_losses.items()}) + logs['current_lr'] = optimizer.param_groups[0]['lr'] + wandb.log(logs, step=epoch + 1) + + # if args.inference_earlystop_metric in logs.keys() and \ + # (args.inference_earlystop_goal == 'min' and logs[args.inference_earlystop_metric] <= best_val_inference_value or + # args.inference_earlystop_goal == 'max' and logs[args.inference_earlystop_metric] >= best_val_inference_value): + # best_val_inference_value = logs[args.inference_earlystop_metric] + # best_val_inference_epoch = epoch + # torch.save(state_dict, os.path.join(run_dir, 'best_inference_epoch_model.pt')) + # torch.save(ema_state_dict, os.path.join(run_dir, 'best_ema_inference_epoch_model.pt')) + patience_count += 1 + if val_losses['loss'] <= best_val_loss: + patience_count =0 + best_val_loss = val_losses['loss'] + best_epoch = epoch + torch.save(state_dict, os.path.join(run_dir, 'best_model.pt')) + torch.save(ema_state_dict, os.path.join(run_dir, 'best_ema_model.pt')) + if patience_count == early_stop_patience: + logger.info(f"Early stopping at epoch {epoch}") + break + + if scheduler: + if args.val_inference_freq is not None: + scheduler.step(best_val_inference_value) + else: + scheduler.step(val_losses['loss']) + if accelerator.is_local_main_process: + # accelerator.wait_for_everyone() + # unwrapped_optimizer = accelerator.unwrap_model(optimizer) + torch.save({ + 'epoch': epoch, + 'model': state_dict, + 'optimizer': optimizer.state_dict(), + 'ema_weights': ema_weights.state_dict(), + }, os.path.join(run_dir, 'last_model.pt')) + if accelerator.is_local_main_process: + + logger.info("Best Validation Loss {} on Epoch {}".format(best_val_loss, best_epoch)) + logger.info("Best inference metric {} on Epoch {}".format(best_val_inference_value, best_val_inference_epoch)) + if args.wandb: + wandb.finish() +# from accelerate.utils import DummyOptim, DummyScheduler, set_seed +def main_function(): + import typing + args = parse_train_args() + if args.config: + config_dict = yaml.load(args.config, Loader=yaml.FullLoader) + arg_dict = args.__dict__ + for key, value in config_dict.items(): + if isinstance(value, list): + for v in value: + arg_dict[key].append(v) + elif isinstance(value, typing.Dict): + arg_dict[key] = value['value'] + # logger.info(value['value']) + else: + arg_dict[key] = value + # args.config = args.config.name + # logger.info(args) + args.run_name =args.run_name + datetime.datetime.now().strftime('%Y-%m-%d_%H-%M-%S') + assert (args.inference_earlystop_goal == 'max' or args.inference_earlystop_goal == 'min') + if args.val_inference_freq is not None and args.scheduler is not None: + assert (args.scheduler_patience > args.val_inference_freq) # otherwise we will just stop training after args.scheduler_patience epochs + if args.cudnn_benchmark: + torch.backends.cudnn.benchmark = True + if accelerator.is_local_main_process: + # args.run_name =args.run_name + datetime.datetime.now().strftime('%Y-%m-%d_%H-%M-%S') + if args.wandb: + wandb.login(key = 'your key') + + wandb.init( + entity='SurfDock', + settings=wandb.Settings(start_method="fork"), + project=args.project, + name=args.run_name , + dir = args.wandb_dir, + config=args + ) + # wandb.log({'numel': numel}) + # construct loader + t_to_sigma = partial(t_to_sigma_compl, args=args) + train_loader, val_loader = construct_loader(args, t_to_sigma) + model = get_model(args, device, t_to_sigma=t_to_sigma,model_type = args.model_type) + # get_model(confidence_model_args, device, t_to_sigma=t_to_sigma, no_parallel=True, + # mdn_mode=True) + optimizer, scheduler = get_optimizer_and_scheduler(args,model, accelerator,scheduler_mode=args.inference_earlystop_goal if args.val_inference_freq is not None else 'min') + ema_weights = ExponentialMovingAverage(model.parameters(),decay=args.ema_rate) + ################################################# + if args.restart_dir: + try: + dict = torch.load(f'{args.restart_dir}/last_model.pt', map_location=torch.device('cpu')) + if args.restart_lr is not None: dict['optimizer']['param_groups'][0]['lr'] = args.restart_lr + optimizer.load_state_dict(dict['optimizer']) + model.load_state_dict(dict['model'], strict=True) + if hasattr(args, 'ema_rate'): + ema_weights.load_state_dict(dict['ema_weights'], device=device) + logger.info(f"Restarting from epoch {dict['epoch']}") + except Exception as e: + logger.info(f"Exception: {e}") + dict = torch.load(f'{args.restart_dir}/best_model.pt', map_location=torch.device('cpu')) + model.module.load_state_dict(dict, strict=True) + logger.info("Due to exception had to take the best epoch and no optimiser") + ################################################# + model = accelerator.prepare(model) + optimizer, train_loader, val_loader, scheduler = accelerator.prepare( + optimizer,train_loader, val_loader, scheduler) + + numel = sum([p.numel() for p in model.parameters()]) + logger.info(f'Model with {numel} parameters') + + # record parameters + run_dir = os.path.join(args.log_dir, args.run_name) + yaml_file_name = os.path.join(run_dir, 'model_parameters.yml') + save_yaml_file(yaml_file_name, args.__dict__) + args.device = device + train(args, model, optimizer, scheduler, ema_weights,train_loader, val_loader, t_to_sigma, run_dir,accelerator) + # if args.wandb: + # wandb.finish() +if __name__ == '__main__': + from accelerate import Accelerator + # from accelerate import Accelerator + from accelerate.utils import DistributedDataParallelKwargs + # kwargs = DistributedDataParallelKwargs(find_unused_parameters=True) + # accelerator = Accelerator(kwargs_handlers=[kwargs]) + from accelerate.utils import set_seed + accelerator = Accelerator() + device = accelerator.device + set_seed(42) + # accelerator = Accelerator(mixed_precision=mixed_precision) + logger.info(f'device {str(accelerator.device)} is used!') + # device = torch.device('cuda:0' if torch.cuda.is_available() else 'cpu') + main_function() + # exit() diff --git a/weight/docking/best_ema_inference_epoch_model.pt b/weight/docking/best_ema_inference_epoch_model.pt new file mode 100644 index 0000000000000000000000000000000000000000..1f357abdb13c0789e81ba3b6860762c04e36f90e --- /dev/null +++ b/weight/docking/best_ema_inference_epoch_model.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6705a8386cd7d8965a845ed38ae59edad17a4e8283fdfbcc5d25caf0f981ce5b +size 76083601 diff --git a/weight/docking/model_parameters.yml b/weight/docking/model_parameters.yml new file mode 100644 index 0000000000000000000000000000000000000000..793daee0b39a9e2cd407d13366fcb3ed12484062 --- /dev/null +++ b/weight/docking/model_parameters.yml @@ -0,0 +1,81 @@ +all_atoms: false +atom_max_neighbors: 8 +atom_radius: 5 +atom_type_prediction: false +batch_size: 12 +bond_type_prediction: false +c_alpha_max_neighbors: 24 +cache_path: ~/cache_RTMScoreFeature_Surface_PDBBIND_pocket_8A +config: null +cross_distance_embed_dim: 32 +cross_max_distance: 80 +cudnn_benchmark: true +data_dir: ~/PDBBind_pocket_8A/ +distance_embed_dim: 32 +dropout: 0.1 +dynamic_max_cross: true +ema_rate: 0.999 +embedding_scale: 1000 +embedding_type: sinusoidal +esm_embeddings_path: ~/esm_embedding/esm_embedding_pocket_for_train/esm2_3billion_embeddings.pt +inference_earlystop_goal: max +inference_earlystop_metric: valinf_rmsds_lt2 +inference_steps: 20 +ligand_distance_prediction: false +limit_complexes: 0 +log_dir: ~/workdir +lr: 0.001 +matching: true +matching_maxiter: 20 +matching_popsize: 20 +max_lig_size: null +max_radius: 5.0 +mdn_dropout: 0.1 +mdn_early_stop_patience: 30 +model_type: surface_score_model +model_version: version3 +n_epochs: 2000 +n_gaussians: 20 +no_batch_norm: false +no_torsion: false +ns: 48 +num_conformers: 1 +num_conv_layers: 6 +num_dataloader_workers: 1 +num_inference_complexes: 500 +num_workers: 1 +nv: 10 +pin_memory: false +project: diffScreen_surface_V3_PDBBind_ema_model_pocket_8A +receptor_radius: 15.0 +remove_hs: true +residue_type_prediction: false +restart_dir: ~/workdir/project_diffScreen_surface_V3_PDBBind_ema_model_pocket_8A_RunTime_2023_10_06_05_55_48_ns_48_nv_10_layer_batch_size_12_62023-10-06_05-56-09 +restart_lr: null +rot_sigma_max: 1.55 +rot_sigma_min: 0.03 +rot_weight: 0.33 +run_name: project_diffScreen_surface_V3_PDBBind_ema_model_pocket_8A_RunTime_2023_10_11_01_31_58_ns_48_nv_10_layer_batch_size_12_62023-10-11_01-32-22 +scale_by_sigma: true +scheduler: plateau +scheduler_patience: 50 +sigma_embed_dim: 32 +split_test: ~/data/splits/timesplit_test +split_train: ~/data/splits/timesplit_no_lig_overlap_train +split_val: ~/data/splits/timesplit_no_lig_overlap_val +test_sigma_intervals: false +topN: 1 +tor_sigma_max: 3.14 +tor_sigma_min: 0.0314 +tor_weight: 0.33 +tr_sigma_max: 5.0 +tr_sigma_min: 0.1 +tr_weight: 0.33 +train_inference_freq: null +transformStyle: diffdock +use_ema: false +use_second_order_repr: false +val_inference_freq: 20 +w_decay: 0.0 +wandb: true +wandb_dir: ~ diff --git a/weight/posepredict/best_model.pt b/weight/posepredict/best_model.pt new file mode 100644 index 0000000000000000000000000000000000000000..256e03b14c0f7bf8b20326a3ff89f0208701e90a --- /dev/null +++ b/weight/posepredict/best_model.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e057f220bac164ce6f6ab8ac6be5b647e6ce82c826f85926aebdf6c22cc02d9 +size 56755941 diff --git a/weight/posepredict/model_parameters.yml b/weight/posepredict/model_parameters.yml new file mode 100644 index 0000000000000000000000000000000000000000..615e68c00b8e2711a165f4bb09cb1152d4e39b5a --- /dev/null +++ b/weight/posepredict/model_parameters.yml @@ -0,0 +1,84 @@ +all_atoms: false +atom_max_neighbors: 8 +atom_radius: 5 +atom_type_prediction: true +batch_size: 16 +bond_type_prediction: true +c_alpha_max_neighbors: 24 +cache_path: ~/cache_RTMScoreFeature_Surface_PDBBIND_pocket_8A +config: null +cross_distance_embed_dim: 32 +cross_max_distance: 80 +cudnn_benchmark: true +data_dir: ~/PDBBind_pocket_8A/ +distance_embed_dim: 32 +dropout: 0.1 +dynamic_max_cross: true +ema_rate: 0.999 +embedding_scale: 1000 +embedding_type: sinusoidal +esm_embeddings_path: ~/esm_embedding/esm_embedding_pocket_for_train/esm2_3billion_embeddings.pt +inference_earlystop_goal: max +inference_earlystop_metric: valinf_rmsds_lt2 +inference_steps: 20 +ligand_distance_prediction: false +limit_complexes: 0 +log_dir: ~/workdir +lr: 0.001 +matching: true +matching_maxiter: 20 +matching_popsize: 20 +max_lig_size: null +max_radius: 5.0 +mdn_dist_threshold_test: 3.0 +mdn_dist_threshold_train: 5.0 +mdn_dropout: 0.1 +mdn_early_stop_patience: 30 +model_type: mdn_model +model_version: version6 +n_epochs: 850 +n_gaussians: 20 +no_batch_norm: false +no_torsion: true +ns: 40 +num_conformers: 1 +num_conv_layers: 12 +num_dataloader_workers: 1 +num_inference_complexes: 500 +num_workers: 1 +nv: 10 +pin_memory: false +project: mdn_diffScreen_pocket_8A_V6_surface +receptor_radius: 15.0 +remove_hs: true +residue_type_prediction: false +restart_dir: null +restart_lr: null +rot_sigma_max: 1.0e-21 +rot_sigma_min: 1.0e-18 +rot_weight: 0.33 +run_name: st_3.0_bs_16_use_orig_pos_mdn_inter_loss_at +scale_by_sigma: true +scheduler: plateau +scheduler_patience: 30 +sigma_embed_dim: 32 +split_test: ~/data/splits/timesplit_test +split_train: ~/data/splits/timesplit_no_lig_overlap_train +split_val: ~/data/splits/timesplit_no_lig_overlap_val +surface_path: null +test_sigma_intervals: true +topN: 1 +tor_sigma_max: 1.0e-23 +tor_sigma_min: 1.0e-21 +tor_weight: 0.33 +tr_sigma_max: 1.0e-20 +tr_sigma_min: 1.0e-18 +tr_weight: 0.33 +train_inference_freq: null +transformStyle: diffdock +use_ema: false +use_second_order_repr: false +val_inference_freq: 5 +w_decay: 0.0 +wandb: true +wandb_dir: ~ diff --git a/weight/screen/best_model.pt b/weight/screen/best_model.pt new file mode 100644 index 0000000000000000000000000000000000000000..b976b22066ee5867fedc28af66499506ff471071 --- /dev/null +++ b/weight/screen/best_model.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b680af053e870b489ab01572d316eaa541116c92c6f94eb49f5bf150f148f369 +size 13912293 diff --git a/weight/screen/model_parameters.yml b/weight/screen/model_parameters.yml new file mode 100644 index 0000000000000000000000000000000000000000..1716b3482923645c9b03c97351663d284eea7236 --- /dev/null +++ b/weight/screen/model_parameters.yml @@ -0,0 +1,84 @@ +all_atoms: false +atom_max_neighbors: 8 +atom_radius: 5 +atom_type_prediction: true +batch_size: 16 +bond_type_prediction: true +c_alpha_max_neighbors: 24 +cache_path: ~/cache_RTMScoreFeature_Surface_PDBBIND_pocket_8A_randomsplit_rtmscore_valset_1 +config: null +cross_distance_embed_dim: 32 +cross_max_distance: 80 +cudnn_benchmark: true +data_dir: ~/PDBBind_pocket_8A/ +distance_embed_dim: 32 +dropout: 0.1 +dynamic_max_cross: true +ema_rate: 0.999 +embedding_scale: 1000 +embedding_type: sinusoidal +esm_embeddings_path: ~/esm_embedding/esm_embedding_pocket_for_train/esm2_3billion_embeddings.pt +inference_earlystop_goal: max +inference_earlystop_metric: valinf_rmsds_lt2 +inference_steps: 20 +ligand_distance_prediction: false +limit_complexes: 0 +log_dir: ~_rtmscore_split/workdir +lr: 0.001 +matching: true +matching_maxiter: 20 +matching_popsize: 20 +max_lig_size: null +max_radius: 5.0 +mdn_dist_threshold_test: 5.0 +mdn_dist_threshold_train: 7.0 +mdn_dropout: 0.1 +mdn_early_stop_patience: 30 +model_type: mdn_model +model_version: version6 +n_epochs: 850 +n_gaussians: 20 +no_batch_norm: false +no_torsion: true +ns: 40 +num_conformers: 1 +num_conv_layers: 4 +num_dataloader_workers: 1 +num_inference_complexes: 500 +num_workers: 1 +nv: 10 +pin_memory: false +project: mdn_diffScreen_pocket_8A_V6_surface_rtmscore_split +receptor_radius: 15.0 +remove_hs: true +residue_type_prediction: false +restart_dir: null +restart_lr: null +rot_sigma_max: 1.0e-21 +rot_sigma_min: 1.0e-18 +rot_weight: 0.33 +run_name: project_mdn_diffScreen_pocket_8A_V6_surface_rtmscore_split_valset_1_RunTime_2023_11_06_07_12_49_ns_40_nv_10_layer_4_lr_1e-3_gussions_20_train_dist_7_test_dist_5_bs_16_use_orig_pos_mdn_inter_loss_atom_type_loss_bond_type_loss2023-11-06_07-13-27 +scale_by_sigma: true +scheduler: plateau +scheduler_patience: 30 +sigma_embed_dim: 32 +split_test: ~/data/splits/timesplit_test +split_train: ~/data/splits/timesplit_no_lig_overlap_train +split_val: ~/data/splits/timesplit_no_lig_overlap_val +surface_path: null +test_sigma_intervals: true +topN: 1 +tor_sigma_max: 1.0e-23 +tor_sigma_min: 1.0e-21 +tor_weight: 0.33 +tr_sigma_max: 1.0e-20 +tr_sigma_min: 1.0e-18 +tr_weight: 0.33 +train_inference_freq: null +transformStyle: diffdock +use_ema: false +use_second_order_repr: false +val_inference_freq: 5 +w_decay: 0.0 +wandb: true +wandb_dir: ~_rtmscore_split