diff --git a/.github/workflows/continous-integration.yml b/.github/workflows/continous-integration.yml index a3021ce..8772b2f 100644 --- a/.github/workflows/continous-integration.yml +++ b/.github/workflows/continous-integration.yml @@ -8,13 +8,9 @@ # This workflow will install Python dependencies, run tests and lint with a single version of Python # For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python -name: Python application +name: Autosolvate CI -on: - push: - branches: [ "autosolvate_merge" ] - pull_request: - branches: [ "autosolvate_merge" ] +on: [push, pull_request] permissions: contents: read diff --git a/autosolvate/__main__.py b/autosolvate/__main__.py index 633a1c9..012a90a 100644 --- a/autosolvate/__main__.py +++ b/autosolvate/__main__.py @@ -8,7 +8,7 @@ from autosolvate.generatetrajs import * from autosolvate.clustergen import * from autosolvate.FFmetalcomplex import * - +from autosolvate.multicomponent import * ## Main function # @param args Argument namespace @@ -51,6 +51,10 @@ def main(args=None): print('AutoSolvate is starting in command line mode!') print('Running the module to extract microsolvated clusters from MD trajectories with solvent box.') startclustergen(args[1:]) + elif args[0] == 'boxgen_multicomponent': + print('AutoSolvate is starting in command line mode!') + print('Running the module to generate solvent box and force field parameters for multicomponent systems.') + startmulticomponent(args[1:]) else: print('Invalid syntax for AutoSolvate command line interface.') print('Please run \'autosolvate -h\' to check out the basic usage.') diff --git a/autosolvate/multicomponent.py b/autosolvate/multicomponent.py index 3936ad1..76f67b6 100644 --- a/autosolvate/multicomponent.py +++ b/autosolvate/multicomponent.py @@ -181,13 +181,17 @@ def __init__(self, folder = WORKING_DIR, cube_size = 54, closeness = 2.0, charge ParmchkDocker(workfolder=self.folder), TleapDocker(workfolder = self.folder) ] - self.complex_pipeline = [TleapDocker(workfolder=self.folder)] self.custom_solvation = [ PackmolDocker(workfolder = self.folder), TleapDocker(workfolder = self.folder) ] - def add_solute(self, xyzfile:str, name="", residue_name="SLU", charge=0, spinmult=1, number = 1, **kwargs): + def add_solute(self, xyzfile:str, name="", residue_name="", charge=0, spinmult=1, number = 1, **kwargs): + + #use the first three letters of the xyzfile name as the residue name + if not residue_name and len(xyzfile.split(".")[0].split("/")[-1]) >= 3: + residue_name = xyzfile.split(".")[0].split("/")[-1][:3].upper() + molecule = Molecule(xyzfile, charge=charge, multiplicity=spinmult, folder = self.folder, name = name, residue_name=residue_name) if "mol2" in kwargs and os.path.isfile(kwargs["mol2"]): @@ -204,7 +208,12 @@ def add_solute(self, xyzfile:str, name="", residue_name="SLU", charge=0, spinmul molecule.number = number self.solutes.append(molecule) - def add_solvent(self, xyzfile:str, name="", residue_name="SLU", charge=0, spinmult=1, number = 1, **kwargs): + def add_solvent(self, xyzfile:str, name="", residue_name="", charge=0, spinmult=1, number = 200, **kwargs): + + #use the first three letters of the xyzfile name as the residue name + if not residue_name and len(xyzfile.split(".")[0].split("/")[-1]) >= 3: + residue_name = xyzfile.split(".")[0].split("/")[-1][:3].upper() #get the file name from the absolute path + molecule = Molecule(xyzfile, charge=charge, multiplicity=spinmult, folder = self.folder, name = name, residue_name=residue_name) if "mol2" in kwargs and os.path.isfile(kwargs["mol2"]): @@ -225,6 +234,12 @@ def build(self): system_name = "-".join([m.name for m in self.solutes + self.solvents]) solute_numbers = [m.number for m in self.solutes] solvent_numbers = [m.number for m in self.solvents] + ''' + @DEBUG + comment left by Patrick Jun 12 2024. + the old way to define 'system_name' will cause bug, please have the person who wrote this to fix it. + ''' + system_name = 'MYBOX' system = SolvatedSystem(system_name, solute = self.solutes, solvent = self.solvents, cubesize=self.boxsize, closeness=self.closeness, solute_number = solute_numbers, solvent_number = solvent_numbers, @@ -232,6 +247,69 @@ def build(self): for docker in self.custom_solvation: docker.run(system) +def startmulticomponent(argumentList): + # options = "hm:s:o:c:b:a:t:l:p:" + # long_options = ["help", "pdb_prefix", "solvent", "output", "totalcharge", + # "cubesize", "amberhome","closeness","solventoff","solventfrcmod"] + # arguments, values = getopt.getopt(argumentList, options, long_options) + + # pdb_prefix= '' + # totalcharge='Default' + # solvent = "water" + # solvent_frcmod = "" + # solvent_off = "" + # slv_count = 210*8 + # cube_size = 54 + # closeness = "automated" + # outputFile = "" + # amberhome = '$AMBERHOME/bin/' + # for currentArgument, currentValue in arguments: + # if currentArgument in ("-h", "--help"): + # print('Usage: autosolvate_metal boxgen [OPTIONS]') + # print(' -m, --pdb_prefix prefix of pdb file name not include _mcpb') + # print(' -s, --solvent name of solvent') + # print(' -o, --output prefix of the output file names') + # print(' -c, --charge formal charge of solute') + # print(' -b, --cubesize size of solvent cube in angstroms') + # print(' -a, --amberhome path to the AMBER molecular dynamics package root directory') + # print(' -t, --closeness Solute-solvent closeness setting') + # print(' -l, --solventoff path to the custom solvent .off library file') + # print(' -p, --solventfrcmod path to the custom solvent .frcmod file') + # print(' -h, --help short usage description') + # exit() + # elif currentArgument in ('-m','-pdb_prefix'): + # pdb_prefix = str(currentValue) + # elif currentArgument in ("-s", "--solvent"): + # solvent=str(currentValue) + # elif currentArgument in ("-o", "--output"): + # print ("Output:", currentValue) + # outputFile=str(currentValue) + # elif currentArgument in ("-c", "--charge"): + # print ("Charge:", currentValue) + # totalcharge=str(currentValue) + # elif currentArgument in ("-b", "--cubesize"): + # print ("Cubesize:", currentValue) + # cube_size=float(currentValue) + # elif currentArgument in ("-a","--amberhome"): + # print("Amber home directory:", currentValue) + # amberhome = currentValue + # elif currentArgument in ("-t", "--closeness"): + # print("Solute-Solvente closeness parameter", currentValue) + # closeness = currentValue + # elif currentArgument in ("-l", "--solventoff"): + # print("Custom solvent .off library path:", currentValue) + # solvent_off = currentValue + # elif currentArgument in ("-p", "`````--solventfrcmod"): + # print("Custom solvent .frcmmod file path:", currentValue) + # solvent_frcmod = currentValue + print('DEBUGGING MULTICOMPONENT') + + builder = MixtureBuilder() + builder.add_solute('naphthalene_neutral.xyz') + builder.add_solvent('acetonitrile.pdb') + builder.add_solvent('water.pdb') + builder.build() + if __name__ == "__main__": inst = MulticomponentParamsBuilder("PAHs.pdb", deletefiles=True) diff --git a/autosolvate/pubchem_api.py b/autosolvate/pubchem_api.py new file mode 100644 index 0000000..1eaf89f --- /dev/null +++ b/autosolvate/pubchem_api.py @@ -0,0 +1,257 @@ +import pubchempy as pcp +from openbabel import pybel +import os + +class PubChemAPI(): + r""" + Solute molecule construction using PubChem API. + + Parameters + ---------- + Name : str, Required + Given solute's IUPAC name, solute's information is obtained from PubChem API. + + Simplified molecular-input line-entry system (SMILES) form and charge can + be retreived using get_info(). + + FilePath : str, Optional, default: local directory + Solute's XYZ file generated using openbabel is saved to given file path. + + Returns + ------- + Integer: 1 for sucessful completition; Otherwise problem occured while running. + + """ + + def __init__(self, name, filePath = os.getcwd()): + self.name = name + self.cID = '' + self.mol = None + self.sml = 'NONE' + self.charge = 0 + self.ff = 'mmff94' + self.s = 50 + self.filePath = filePath + self.export = os.path.join(self.filePath, 'tempFile') + + def set_up_mol(self): + r""" + Set up molecule information using PubChem API. + + Parameters + ---------- + NONE + + Returns + ------- + Integer: 1 for sucessful completition; Otherwise problem occured while running. + + """ + try: + self.cID = pcp.get_cids(self.name) + try: + self.mol = pcp.Compound.from_cid(self.cID) + return 1 + except: + print(f'Error, PubChem API could not access information about given compound ID {self.cID} \ + from the molecule database') + return 0 + except: + print(f'Error, {self.name} corresponding compound ID cannot be obtained from PubChem API.') + return 0 + + + def set_SMILES(self): + r""" + Update SMILES form of the solute molecule using PubChem API. + + Parameters + ---------- + NONE + + Returns + ------- + Integer: 1 for sucessful completition; 0 for imcompletition. + + """ + try: + self.sml = self.mol.canonical_smiles + return 1 + except: + print(f'Error, solute molecule is not correctly set up, make sure set_up_mol() is called before.') + return 0 + + def set_charge(self): + r""" + Update charge of the molecule using PubChem API + + Parameters + ---------- + NONE + + Returns + ------- + Integer: 1 for sucessful completition; 0 for imcompletition. + + """ + try: + self.charge = self.mol.charge + return 1 + except: + print(f'Error, solute molecule is not correctly set up, make sure set_up_mol() is called \ + before.') + return 0 + + def set_force_field(self, forcefield = 'mmff94'): + r""" + Set force field used in 3-D coordinates construction. + + Parameters + ---------- + Force field: str, Optional, default: 'mmff94' + + Available force field: 'mmff94', 'uff', 'ghemical' + + Returns + ------- + NONE + + """ + self.ff = forcefield + + def get_force_field(self): + r""" + Return the force field used in 3D coordinate generation. + + Parameters + ---------- + NONE + + Returns + ------- + Force field: str, force field used in the 3D coordinates + construction + + """ + return self.ff + + def set_steps(self, steps = '50'): + r""" + Set steps used in 3-D coordinates construction. + + Parameters + ---------- + steps: int, Optional, default: '50' + + Returns + ------- + NONE + + """ + self.s = steps + + def get_steps(self): + r""" + Return steps used in 3-D coordinates construction. + + Parameters + ---------- + NONE + + Returns + ------- + Steps: int, steps used in 3-D coordniates construction. + + """ + return self.s + + def set_path(self, path = os.getcwd()): + r""" + Set file path to save solute's xyz file. + + Parameters + ---------- + path: str, Optional, default: local directory + + Returns + ------- + NONE + + """ + self.filePath = path + + def get_path(self): + r""" + Return file path where solute's xyz file is saved. + + Parameters + ---------- + NONE + + Returns + ------- + File path: str + + """ + return self.filePath + + def get_XYZ(self): + r""" + Save XYZ file of the solute molecule. + + Parameters + ---------- + NONE + + Returns + ------- + Integer: 1 for sucessful completition; Otherwise, it is for imcompletition. + + """ + try: + compound_infos = pcp.get_compounds(self.name, 'name', record_type='3d') + try: + coord_info = compound_infos[0] + atoms = coord_info.atoms + num_atoms = str(len(atoms)) + '\n' + coordinates_3d = [(atom.element, atom.x, atom.y, atom.z) for atom in atoms] + + with open(self.export, 'w') as file: + file.write(num_atoms) + for line in coordinates_3d: + coord = '\n ' + for elem in line: + if type(elem) == str: + coord += ' ' + coord += elem + else: + coord += ' ' + coord += str(elem) + file.write(coord) + print(f'XYZ file successfully saved as {self.export}') + return 1 + except: + print('3D coordinate is unavailable from PubChem, try upload a xyz file') + return 0 + except: + print(f'Error, invalid IUPAC name: {self.name}') + return 0 + + def get_info(self): + r""" + Provide information for given solute + + Parameters + ---------- + NONE + + Returns + ------- + (IUPAC Name: str, SMILES: str, Charge: int, XYZ File Path: str) : Tuple + + """ + if self.set_up_mol() and self.set_SMILES() and self.set_charge() and self.get_XYZ(): + return (self.name, self.sml, self.charge, self.export) + else: + print('Unsuccessful running, please check the error messages above.') + return diff --git a/autosolvate/resp_classes/resptools/resp_gamess.py b/autosolvate/resp_classes/resptools/resp_gamess.py new file mode 100644 index 0000000..bcc5aff --- /dev/null +++ b/autosolvate/resp_classes/resptools/resp_gamess.py @@ -0,0 +1,451 @@ +''' +Perform RESP charge fitting using GAMESS with Python3 and openbabel in AutoSolvate +''' + +from openbabel import openbabel as ob +from openbabel import pybel +import os, re, subprocess, shutil, glob, sys +from abc import ABC, abstractmethod +from autosolvate.resp_classes.resp_abstract import RespABC + +class RespGAMESS(RespABC): + def __init__(self, **kwargs): + print("*"*40) + print("Run GAMESS to generate RESP charge and mol2 file".center(40," ") ) + print("*"*40) + self.srun_use = kwargs["srun_use"] if "srun_use" in kwargs else True # GAMESS script usually requires srun_use + self.nnodes = kwargs["nnodes"] if "nnodes" in kwargs else 1 # Gamess need + self.ncpus = kwargs["ncpus"] if "ncpus" in kwargs else 1 + RespABC.__init__(self, **kwargs) + self.potential = None + + if self.qm_exe == None: + print("WARNING: Gamess executable name is not specified for RESP charge fitting!") + print("WARNING: Using rungms by default. If failed later,\ + please rerun with the option -e specified!") + self.qm_exe = 'rungms' + + if self.qm_dir == None: + print("WARNING: GAMESS executable directory is not specified for RESP charge fitting!") + print("WARNING: Setting to default path: ") + print("WARNING: If failed later, please rerun with the option -d specified!") + self.qm_dir = '/opt/gamess/' + gamess_path = os.path.join(self.qm_dir, self.qm_exe) + if not os.path.exists(gamess_path): + print("Error! Gamess executable path",gamess_path) + print("Does not exist! Exiting...") + exit() + gmsexe_fnames = glob.glob(os.path.join(self.qm_dir,'gamess.*.x')) + gmsexe_versions = [] + if len(gmsexe_fnames) > 0: + gmsexe_versions = [ fname[-4:-2] for fname in gmsexe_fnames] + else: + print("Error! No GAMESS executable file with name gamess.XX.x found under") + print("the given path: ", self.qm_dir, " Exiting...") + exit() + + self.version = kwargs["gamessversion"] if "gamessversion" in kwargs else gmsexe_versions[-1] + print("gms_versions: ", gmsexe_versions) + # By default, use the latest version of gamess under the directory. + + + def findLineStartWith(self, lines, string): + """\ + Find the first line that begins with the given string. + + required arguments: + lines - the lines to search + string - the given string to check for + + returns: + index - the index of the line (starting from zero) where the match was found, + or 'None' if no match found + """ + + index = 0 + for line in lines: + if line.startswith(string): + return index + index += 1 + + raise Exception("Line not found.") + + def findLineContains(self, lines, string): + """\ + Find the first line that contains the given string. + + required arguments: + lines - the lines to search + string - the given string to check for + + returns: + index - the index of the line (starting from zero) where the match was found, + or 'None' if no match found + """ + + index = 0 + for line in lines: + if string in line: + return index + index += 1 + + raise Exception("Line not found.") + + def readFile(self, filename): + """ + Read the text contents of the specified file. + + required arguments: + filename - the filename of the file whose contents are to be read + + return values: + lines - the contents of the file, as a list of lines. + """ + + # Open the file for reading in text mode. + infile = open(filename, 'rt') + + # Read contents of file to a list. + lines = infile.readlines() + + # Return lines. + return lines + + def writeGAMESSInput(self, calculation = 'singlepoint'): + """ + Set up GAMESS calculation to compute electrostatic potential. + + optional arguments: + calculation - one of 'optimize' (hours), or 'singlepoint' (minutes) (defaults to 'singlepoint') + + """ + print("-"*40) + print("Preparing GAMESS input files...".center(40," ")) + print("-"*40) + + charge = self.molecule.GetTotalCharge() + multiplicity = self.molecule.GetTotalSpinMultiplicity() + scf = "RHF" if multiplicity==1 else "UHF" + + # GAMESS header blocks. + # GAMESS is instructed to carry out a RHF or UHF claculation with a 6-31G* basis set, after which + # the electrostatic potential on concentric Connolly surfaces is evaluated. + gamess_header = { } + + # Header for energy minimization. + gamess_header['optimize'] = """\ + $CONTRL SCFTYP={scf} EXETYP=RUN RUNTYP=OPTIMIZE COORD=UNIQUE $END + $CONTRL ICHARG={charge} MULT={multiplicity} $END + $CONTRL MOLPLT=.TRUE. UNITS=ANGS NPRINT=8 $END + $SCF DIRSCF=.TRUE. FDIFF=.FALSE. $END + $STATPT NSTEP=100 NPRT=-2 NPUN=-2 $END + $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END + $ELPOT IEPOT=1 WHERE=PDC OUTPUT=PUNCH $END + $PDC PTSEL=CONNOLLY CONSTR=NONE $END + $GUESS GUESS=HUCKEL $END + $SYSTEM MWORDS=125 $END +""".format(scf=scf, charge=charge, multiplicity=multiplicity) + + # Header for no optimization case. + gamess_header['singlepoint'] = """\ + $CONTRL SCFTYP={scf} EXETYP=RUN RUNTYP=ENERGY COORD=UNIQUE $END + $CONTRL ICHARG={charge} MULT={multiplicity} $END + $CONTRL MOLPLT=.TRUE. UNITS=ANGS NPRINT=8 $END + $SCF DIRSCF=.TRUE. FDIFF=.FALSE. $END + $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END + $ELPOT IEPOT=1 WHERE=PDC OUTPUT=PUNCH $END + $PDC PTSEL=CONNOLLY CONSTR=NONE $END + $GUESS GUESS=HUCKEL $END + $SYSTEM MWORDS=125 $END +""".format(scf=scf, charge=charge, multiplicity=multiplicity) + + + # Check calculation option. + if calculation not in gamess_header.keys(): + raise ParameterError("Optional argument 'calculation' must be one of: " + gamess_header.keys()) + + # Construct the GAMESS input file. + # Select header for appropriate calculation. + gamess_input = gamess_header[calculation] + # Append data block containing Cartesian atomic coordinates. + gamess_input += " $DATA\n" # block header + gamess_input += "solute\n" # molecule name + gamess_input += "C1\n" # symmetry point group + for i in range(1,self.molecule.NumAtoms()+1): # atomic coordinates + atom = self.molecule.GetAtom(i) + #elem = re.sub(r'[0-9]+', '', atom.GetType()) + elem = atom.GetType() + gamess_input += "%10s %4.0f %13f %13f %13f\n" % (elem, atom.GetAtomicNum(), + atom.GetX(), atom.GetY(), atom.GetZ()) + gamess_input += " $END\n" # terminate block + + # Write input file to work directory. + gamess_input_path = self.molname + "_gamess.inp" + finput = open(gamess_input_path,'w') + finput.write(gamess_input) + finput.close() + + def readGAMESSOutput(self): + """\ + Process GAMESS output to extract optimized coordinates, Mulliken charges, and electrostatic potential. + + """ + + print("Reading GAMESS output from %s..." % self.resp_scr_dir) + + # Read in file contents. + log_lines = self.readFile(os.path.join(os.path.abspath(self.resp_scr_dir), self.molname + '_gamess.log')) + dat_lines = self.readFile(os.path.join(os.path.abspath(self.resp_scr_dir),self.molname + '_gamess.dat')) + + # Determine number of atoms. + natoms = self.molecule.NumAtoms() + + # Extract electrostatic potential. + import re + index = self.findLineStartWith(log_lines, ' NUMBER OF POINTS SELECTED FOR FITTING =') + npoints = int(re.match(' NUMBER OF POINTS SELECTED FOR FITTING =\s*(\d+)\n', log_lines[index]).groups()[0]) + index = self.findLineStartWith(dat_lines, ' ELECTROSTATIC POTENTIAL, IPT,X,Y,Z,ELPOTT') + self.potential = { } # Electrostatic potential: potential[(x,y,z)] = psi + for line in dat_lines[index+2:index+npoints+2]: + # Parse line to extract coordinate triple (x,y,z) and potential psi in bohr units. + # Fortran format: (1X,I5,2X,3F10.5,E15.6) + # Example format: + # 1 1.59920 3.28673 1.32987 -0.990640E-02 + x = float(line[8:18]) + y = float(line[18:28]) + z = float(line[28:38]) + psi = float(line[38:54]) + + # Store potential at this grid point. + self.potential[(x,y,z)] = psi + + # Check number of points read. + if (len(self.potential.keys()) != npoints): + raise Exception( "Only read %d points (expected %d)." % (len(self.potential.keys()), npoints) ) + + # Extract Mulliken charges. + # Example format: + # 1 2 3 4 5 + #012345678901234567890123456789012345678901234567890 + #C1 6.16547 -0.16547 6.10684 -0.10684 + index = self.findLineStartWith(dat_lines, ' POPULATION ANALYSIS') + mulliken_charges = {} # Mulliken charges + idx=1 + for line in dat_lines[index+1:index+1+natoms]: + # Parse line. + mulliken_population = float(line[10:20]) + mulliken_charge = float(line[20:30]) + lowdin_population = float(line[30:40]) + lowdin_charge = float(line[40:50]) + + # Store Mulliken charge. + mulliken_charges[idx] = mulliken_charge + idx += 1 + + # Assign charges to atoms in the OBMol object + for i in range(1, self.molecule.NumAtoms()+1): + atom = self.molecule.GetAtom(i) + atom.SetPartialCharge(mulliken_charges[i]) + + # Extract energy. + # Example format: + #0123456789012345678901234567890123456789012345678901234567890123456789 + # FINAL RHF ENERGY IS -78.0308933274 AFTER 8 ITERATIONS + pattern = ' FINAL RHF ENERGY IS' + if self.molecule.GetTotalSpinMultiplicity() > 1: + pattern =' FINAL UHF ENERGY IS' + index = self.findLineStartWith(log_lines, pattern) + hartree_to_kcal_per_mole = 627.509391 + line = log_lines[index] + energy = float(line[20:39]) * hartree_to_kcal_per_mole + self.molecule.SetEnergy(energy) + + + def writeESPFile(self, esp_filename): + + # Write potential in RESP format. + espfile = open(esp_filename, 'w') + + print("Reading optimized geometries and electrostatic potentials from GAMESS output and writing potential file...") + # Read GAMESS output files to obtain final optimized geometry and electrostatic potential. + self.readGAMESSOutput() + # Write to ESP file. + npoints = len(self.potential.keys()) + espfile.write('%5d%5d\n' % (self.molecule.NumAtoms(), npoints)) + # Write atom coordinates in Fortran (17x,3e16.7) format (in bohrs). + for i in range(1,self.molecule.NumAtoms()+1): + atom = self.molecule.GetAtom(i) + # Convert from Angstroms to Bohr + angstroms_per_bohr = 0.52917725 + point = () + point += ( atom.GetX() / angstroms_per_bohr, ) + point += ( atom.GetY() / angstroms_per_bohr, ) + point += ( atom.GetZ() / angstroms_per_bohr, ) + # Write + espfile.write('%17s%16.7e%16.7e%16.7e\n' % (('',) + point) ) + # Write potential in Fortran (qpot,x,y,z) in (1x,4e16.7) format + for point in self.potential.keys(): + espfile.write(' %16.7e%16.7e%16.7e%16.7e\n' % ((self.potential[point],) + point) ) + espfile.close() + + def executeGAMESS(self): + print("-"*40) + print("Running GAMESS. This may take a while...".center(40," ")) + print("-"*40) + + gamess_inp = os.path.abspath(os.path.join(os.path.abspath(self.resp_scr_dir),self.molname + "_gamess.inp")) + gamess_log = os.path.abspath(os.path.join(os.path.abspath(self.resp_scr_dir),self.molname + "_gamess.log")) + gamess_dat = os.path.join(self.molname + "_gamess.dat") + + + cmd = os.path.join(self.qm_dir, self.qm_exe) + " " \ + + gamess_inp + " " \ + + self.version + " " \ + + str(self.nnodes * self.ncpus) + " " \ + + str(self.ncpus) + " " \ + + "0" + " " \ + + "0" + " " \ + + str(os.path.abspath(self.resp_scr_dir)) + " " \ + + str(os.path.abspath(self.resp_scr_dir)) + " " \ + + str(os.path.abspath(self.qm_dir)) \ + + " > " + gamess_log + + if self.srun_use: + cmd='srun -n 1 '+cmd + + print(cmd) + subprocess.call(cmd, shell=True) + if not os.path.isfile(gamess_log): + print("GAMESS failed to generate log file") + sys.stdout.flush() + sys.exit() + + + print("Copy back GAMESS .dat file from SCR") + gamess_log_content = self.readFile(gamess_log) + + try: + lineid = self.findLineStartWith(gamess_log_content, " ddikick.x: exited gracefully.") + except: + raise Exception("GAMESS ESP calcualtion failed." + + f" Please check the log file: {gamess_log}" + + " for details") + line_dat = lineid + self.findLineContains(gamess_log_content[lineid:], gamess_dat) + dat_path = gamess_log_content[line_dat].split(" ")[-1].strip('\n') + + line_node = self.findLineStartWith(gamess_log_content, "This job is running on host") + node_name = gamess_log_content[line_node].split(" ")[-1].strip('\n') + if self.srun_use: + cmd = "scp " + node_name + ":" + dat_path + " " + os.path.abspath(self.resp_scr_dir) + print(cmd) + subprocess.call(cmd, shell=True) + + + + def runGAMESS(self): + self.writeGAMESSInput() + self.executeGAMESS() + + def respFit(self): + """ + Perform RESP fit on the molecule + + required arguments: + directory - the directory to process + + optional arguments: + net_charge - integral net charge of the molecule + + """ + print("-"*40) + print("Start RESP fitting with ESP generaged by GAMESS".center(40," ") ) + print("-"*40) + + + # Create an Antechamber file from the pdb file without assigning charges (all zeros) + ac_filename = self.molname + ".ac" + print("Generating Antechamber file: " + ac_filename) + + cmd = "antechamber -i {pdbfile} -fi pdb -o {ac} -fo ac -c dc -nc {charge}".format(pdbfile=self.pdbfile, ac=ac_filename, charge=self.charge) + print(cmd) + subprocess.call(cmd,shell=True) + # TODO handle exceptions + + # Use Antechamber's 'respgen' to generate RESP input files for stage 1 and stage 2 fitting. + # Stage 1 + resp1_filename = self.molname + '.resp1' + print("Using respgen to generate stage 1 RESP fitting input file: " + resp1_filename) + + cmd = "respgen -i {ac} -o {resp1} -f resp1".format(ac=ac_filename, resp1=resp1_filename) + print(cmd) + subprocess.call(cmd,shell=True) + resp1_contents = self.readFile(resp1_filename) + + # Stage 2 + resp2_filename = self.molname + '.resp2' + print("Using respgen to generate stage 2 RESP fitting input file: " + resp2_filename) + + cmd = "respgen -i {ac} -o {resp2} -f resp2".format(ac=ac_filename, resp2=resp2_filename) + print(cmd) + subprocess.call(cmd,shell=True) + resp2_contents = self.readFile(resp2_filename) + + + # Write potential in RESP format. + esp_filename = self.molname + ".esp" + self.writeESPFile(esp_filename) + + # Perform RESP fit. + #Stage 1 + qout1_filename = self.molname + '.qout_stage1' + respout1_filename = self.molname + '.respout1' + print("Using resp to perform stage 1 RESP fitting to generate: " + qout1_filename) + + cmd = "resp -O -i {resp1} -o {respout1} -e {esp} -t {qout1}".format( + resp1=resp1_filename, respout1=respout1_filename, + esp=esp_filename, qout1=qout1_filename) + print(cmd) + subprocess.call(cmd,shell=True) + + #Stage 2 + qout2_filename = self.molname + '.qout_stage2' + respout2_filename = self.molname + '.respout2' + print("Using resp to perform stage 2 RESP fitting to generate: " + qout2_filename) + + cmd = "resp -O -i {resp2} -o {respout2} -e {esp} -q {qout1} -t {qout2}".format( + resp2=resp2_filename, respout2=respout2_filename, esp=esp_filename, + qout1=qout1_filename, qout2=qout2_filename) + print(cmd) + subprocess.call(cmd,shell=True) + + # Write molecule with updated charges to mol2 file. + mol2_filename = self.molname + ".mol2" + print("Writing out the mol2 file with resp charge: " + mol2_filename) + cmd = "antechamber -i {ac} -fi ac -o {mol2} -fo mol2 -c rc -cf {qout2}".format( + ac=ac_filename, mol2=mol2_filename, qout2=qout2_filename) + print(cmd) + subprocess.call(cmd,shell=True) + + def run(self): + # Run GAMESS to calculate ESP potential + if not os.path.isdir(self.resp_scr_dir): + print("Creating the scratch folder for RESP fitting: ", self.resp_scr_dir) + os.mkdir(self.resp_scr_dir) + + print("Copying over the pdb file", self.pdbfile, " to ", self.resp_scr_dir) + shutil.copy(os.path.join(self.rundir,self.pdbfile), self.resp_scr_dir) + + print("Navigating to the scratch folder for RESP fitting: ", self.resp_scr_dir) + os.chdir(self.resp_scr_dir) + + self.runGAMESS() + self.respFit() + + print("Navigating back to the folder for AutoSolvate run: ", self.rundir) + os.chdir(self.rundir) + + mol2_filename = self.molname + ".mol2" + print("Copying the generated mol2 file ", mol2_filename, " to rundir", self.rundir) + shutil.copy(os.path.join(self.resp_scr_dir, mol2_filename), self.rundir) + + diff --git a/autosolvate/tests/inputs/acetonitrile.frcmod b/autosolvate/tests/inputs/acetonitrile.frcmod new file mode 100644 index 0000000..43ebeb6 --- /dev/null +++ b/autosolvate/tests/inputs/acetonitrile.frcmod @@ -0,0 +1,21 @@ +PARM94 for DNA, RNA and prot. modified for amidates. Use 1-4 scee 1.2. 14.June,96 +MASS +YN 14.01 N in CN +YC 12.01 C in CN + +BOND +YC-YN 600.0 1.150 in ch3cn +YC-CT 400.0 1.458 in ch3cn + +ANGLE +YN-YC-CT 80.0 180.00 ch3cn +YC-CT-HC 35.0 110.00 ch3cn + +DIHEDRAL +X -YC-CT-X 3 0.0 0.0 1. ch3cn + +NONB RE + YN 1.8240 0.1700 CN + YC 1.9080 0.0860 CN + +END \ No newline at end of file diff --git a/autosolvate/tests/inputs/acetonitrile.pdb b/autosolvate/tests/inputs/acetonitrile.pdb new file mode 100644 index 0000000..01bb4d2 --- /dev/null +++ b/autosolvate/tests/inputs/acetonitrile.pdb @@ -0,0 +1,7 @@ +ATOM 1 N1 SLV 1 14.182 11.288 13.720 +ATOM 2 C2 SLV 1 13.673 12.188 13.299 +ATOM 3 C3 SLV 1 13.153 13.383 12.698 +ATOM 4 H4 SLV 1 13.342 13.429 11.678 +ATOM 5 H5 SLV 1 12.069 13.440 12.762 +ATOM 6 H6 SLV 1 13.602 14.242 13.212 +TER \ No newline at end of file diff --git a/autosolvate/tests/inputs/acetonitrile.prep b/autosolvate/tests/inputs/acetonitrile.prep new file mode 100644 index 0000000..9084986 --- /dev/null +++ b/autosolvate/tests/inputs/acetonitrile.prep @@ -0,0 +1,22 @@ + 0 0 2 + + modelitzacio d'acetonitril com solvent CH3CN +c3n.res +C3N INT 0 +CHANGE NOMIT DU BEG + 0.000000 + 1 DUMM DU M -5.298 3.870 -0.861 0.000000 + 2 DUMM DU M -5.925 3.000 -0.328 0.000000 + 3 DUMM DU M -5.298 -3.870 -0.861 0.000000 + 4 N1 YN M 0.314 1.215 -0.429 -0.489715 + 5 C2 YC M 1.223 0.576 -0.198 0.382240 + 6 C3 CT M 2.399 -0.250 0.102 -0.236648 + 7 H4 HC E 2.688 -0.801 -0.783 0.114711 + 8 H5 HC E 3.217 0.385 0.414 0.114711 + 9 H6 HC E 2.159 -0.945 0.896 0.114711 + + + + +DONE +STOP \ No newline at end of file diff --git a/autosolvate/tests/inputs/water.pdb b/autosolvate/tests/inputs/water.pdb new file mode 100644 index 0000000..a1ff092 --- /dev/null +++ b/autosolvate/tests/inputs/water.pdb @@ -0,0 +1 @@ +COMPND Water HETATM 1 O 1 0.251 -0.360 -0.046 1.00 0.00 HETATM 2 H 1 0.249 0.684 0.231 1.00 0.00 HETATM 3 H 1 0.586 -0.954 0.791 1.00 0.00 TER 4 1 END \ No newline at end of file diff --git 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29.8670000 37.3860000 45.4720000 + 67.3020000 47.5700000 64.2690000 66.7310000 46.7110000 63.9470000 + 67.8780000 47.9510000 63.4390000 42.6630000 70.6160000 78.1890000 + 42.3360000 71.3030000 78.9560000 41.8030000 70.1760000 77.7080000 + 56.0000000 56.0000000 56.0000000 90.0000000 90.0000000 90.0000000 diff --git a/autosolvate/tests/refs/multicomponent/MYBOX.pdb b/autosolvate/tests/refs/multicomponent/MYBOX.pdb new file mode 100644 index 0000000..cbf832c --- /dev/null +++ b/autosolvate/tests/refs/multicomponent/MYBOX.pdb @@ -0,0 +1,2221 @@ +CRYST1 56.000 56.000 56.000 90.00 90.00 90.00 P 1 1 +ATOM 1 C NAP 1 29.440 26.290 27.000 1.00 0.00 +ATOM 2 C1 NAP 1 29.440 27.710 27.000 1.00 0.00 +ATOM 3 C2 NAP 1 28.248 28.406 27.000 1.00 0.00 +ATOM 4 C3 NAP 1 27.000 27.719 27.000 1.00 0.00 +ATOM 5 C4 NAP 1 25.752 28.406 27.000 1.00 0.00 +ATOM 6 C5 NAP 1 24.560 27.710 27.000 1.00 0.00 +ATOM 7 C6 NAP 1 24.560 26.290 27.000 1.00 0.00 +ATOM 8 C7 NAP 1 25.752 25.594 27.000 1.00 0.00 +ATOM 9 C8 NAP 1 27.000 26.281 27.000 1.00 0.00 +ATOM 10 C9 NAP 1 28.248 25.594 27.000 1.00 0.00 +ATOM 11 H NAP 1 28.245 24.507 27.000 1.00 0.00 +ATOM 12 H1 NAP 1 25.755 24.507 27.000 1.00 0.00 +ATOM 13 H2 NAP 1 23.616 25.755 27.000 1.00 0.00 +ATOM 14 H3 NAP 1 23.616 28.245 27.000 1.00 0.00 +ATOM 15 H4 NAP 1 25.755 29.493 27.000 1.00 0.00 +ATOM 16 H5 NAP 1 28.245 29.493 27.000 1.00 0.00 +ATOM 17 H6 NAP 1 30.384 28.245 27.000 1.00 0.00 +ATOM 18 H7 NAP 1 30.384 25.755 27.000 1.00 0.00 +TER +ATOM 19 N1 ACE 2 41.345 18.663 22.349 1.00 0.00 +ATOM 20 C2 ACE 2 40.544 19.436 22.264 1.00 0.00 +ATOM 21 C3 ACE 2 39.518 20.405 22.005 1.00 0.00 +ATOM 22 H4 ACE 2 38.721 20.006 21.473 1.00 0.00 +ATOM 23 H5 ACE 2 39.058 20.774 22.919 1.00 0.00 +ATOM 24 H6 ACE 2 39.971 21.238 21.454 1.00 0.00 +TER +ATOM 25 N1 ACE 3 22.076 19.205 8.132 1.00 0.00 +ATOM 26 C2 ACE 3 21.618 19.580 7.185 1.00 0.00 +ATOM 27 C3 ACE 3 21.096 19.944 5.899 1.00 0.00 +ATOM 28 H4 ACE 3 20.583 19.165 5.443 1.00 0.00 +ATOM 29 H5 ACE 3 20.356 20.738 5.963 1.00 0.00 +ATOM 30 H6 ACE 3 21.937 20.269 5.274 1.00 0.00 +TER +ATOM 31 N1 ACE 4 43.241 15.433 39.163 1.00 0.00 +ATOM 32 C2 ACE 4 43.861 14.621 39.612 1.00 0.00 +ATOM 33 C3 ACE 4 44.726 13.685 40.273 1.00 0.00 +ATOM 34 H4 ACE 4 44.658 13.744 41.307 1.00 0.00 +ATOM 35 H5 ACE 4 44.461 12.653 40.056 1.00 0.00 +ATOM 36 H6 ACE 4 45.753 13.883 39.942 1.00 0.00 +TER +ATOM 37 N1 ACE 5 45.545 15.169 31.809 1.00 0.00 +ATOM 38 C2 ACE 5 46.520 15.348 32.323 1.00 0.00 +ATOM 39 C3 ACE 5 47.789 15.699 32.892 1.00 0.00 +ATOM 40 H4 ACE 5 47.813 16.680 33.235 1.00 0.00 +ATOM 41 H5 ACE 5 48.022 15.112 33.777 1.00 0.00 +ATOM 42 H6 ACE 5 48.559 15.540 32.127 1.00 0.00 +TER +ATOM 43 N1 ACE 6 53.617 38.500 41.353 1.00 0.00 +ATOM 44 C2 ACE 6 52.802 39.094 41.831 1.00 0.00 +ATOM 45 C3 ACE 6 51.723 39.911 42.308 1.00 0.00 +ATOM 46 H4 ACE 6 50.832 39.725 41.806 1.00 0.00 +ATOM 47 H5 ACE 6 51.479 39.710 43.348 1.00 0.00 +ATOM 48 H6 ACE 6 52.018 40.962 42.191 1.00 0.00 +TER +ATOM 49 N1 ACE 7 2.055 0.961 17.260 1.00 0.00 +ATOM 50 C2 ACE 7 2.329 0.922 16.179 1.00 0.00 +ATOM 51 C3 ACE 7 2.719 1.017 14.801 1.00 0.00 +ATOM 52 H4 ACE 7 3.688 1.374 14.687 1.00 0.00 +ATOM 53 H5 ACE 7 2.742 0.048 14.309 1.00 0.00 +ATOM 54 H6 ACE 7 2.004 1.676 14.292 1.00 0.00 +TER +ATOM 55 N1 ACE 8 13.082 13.121 43.335 1.00 0.00 +ATOM 56 C2 ACE 8 13.786 13.401 42.515 1.00 0.00 +ATOM 57 C3 ACE 8 14.596 13.691 41.366 1.00 0.00 +ATOM 58 H4 ACE 8 14.063 14.175 40.617 1.00 0.00 +ATOM 59 H5 ACE 8 15.404 14.382 41.594 1.00 0.00 +ATOM 60 H6 ACE 8 15.008 12.744 40.996 1.00 0.00 +TER +ATOM 61 N1 ACE 9 31.488 25.708 38.912 1.00 0.00 +ATOM 62 C2 ACE 9 31.190 26.455 38.139 1.00 0.00 +ATOM 63 C3 ACE 9 30.914 27.354 37.055 1.00 0.00 +ATOM 64 H4 ACE 9 30.711 26.855 36.167 1.00 0.00 +ATOM 65 H5 ACE 9 30.019 27.947 37.227 1.00 0.00 +ATOM 66 H6 ACE 9 31.782 28.015 36.935 1.00 0.00 +TER +ATOM 67 N1 ACE 10 21.197 47.459 43.857 1.00 0.00 +ATOM 68 C2 ACE 10 22.292 47.506 44.067 1.00 0.00 +ATOM 69 C3 ACE 10 23.704 47.692 44.250 1.00 0.00 +ATOM 70 H4 ACE 10 23.938 48.642 44.598 1.00 0.00 +ATOM 71 H5 ACE 10 24.112 47.031 45.010 1.00 0.00 +ATOM 72 H6 ACE 10 24.196 47.502 43.288 1.00 0.00 +TER +ATOM 73 N1 ACE 11 14.941 40.077 15.466 1.00 0.00 +ATOM 74 C2 ACE 11 15.209 41.058 15.928 1.00 0.00 +ATOM 75 C3 ACE 11 15.414 42.318 16.583 1.00 0.00 +ATOM 76 H4 ACE 11 15.235 42.268 17.605 1.00 0.00 +ATOM 77 H5 ACE 11 16.446 42.654 16.519 1.00 0.00 +ATOM 78 H6 ACE 11 14.752 43.055 16.112 1.00 0.00 +TER +ATOM 79 N1 ACE 12 2.595 26.148 43.840 1.00 0.00 +ATOM 80 C2 ACE 12 3.074 26.900 44.512 1.00 0.00 +ATOM 81 C3 ACE 12 3.551 27.924 45.397 1.00 0.00 +ATOM 82 H4 ACE 12 3.054 27.925 46.309 1.00 0.00 +ATOM 83 H5 ACE 12 4.594 27.781 45.672 1.00 0.00 +ATOM 84 H6 ACE 12 3.430 28.890 44.892 1.00 0.00 +TER +ATOM 85 N1 ACE 13 19.389 9.043 29.905 1.00 0.00 +ATOM 86 C2 ACE 13 20.120 9.872 30.057 1.00 0.00 +ATOM 87 C3 ACE 13 21.011 10.945 30.397 1.00 0.00 +ATOM 88 H4 ACE 13 21.601 10.725 31.222 1.00 0.00 +ATOM 89 H5 ACE 13 21.733 11.147 29.610 1.00 0.00 +ATOM 90 H6 ACE 13 20.405 11.840 30.585 1.00 0.00 +TER +ATOM 91 N1 ACE 14 11.298 36.500 27.073 1.00 0.00 +ATOM 92 C2 ACE 14 10.211 36.370 26.852 1.00 0.00 +ATOM 93 C3 ACE 14 8.817 36.343 26.511 1.00 0.00 +ATOM 94 H4 ACE 14 8.649 36.563 25.510 1.00 0.00 +ATOM 95 H5 ACE 14 8.380 35.355 26.635 1.00 0.00 +ATOM 96 H6 ACE 14 8.298 37.063 27.156 1.00 0.00 +TER +ATOM 97 N1 ACE 15 10.349 49.541 17.907 1.00 0.00 +ATOM 98 C2 ACE 15 10.390 48.698 17.177 1.00 0.00 +ATOM 99 C3 ACE 15 10.456 47.719 16.129 1.00 0.00 +ATOM 100 H4 ACE 15 11.292 47.839 15.525 1.00 0.00 +ATOM 101 H5 ACE 15 10.559 46.707 16.514 1.00 0.00 +ATOM 102 H6 ACE 15 9.537 47.799 15.535 1.00 0.00 +TER +ATOM 103 N1 ACE 16 42.563 38.959 35.678 1.00 0.00 +ATOM 104 C2 ACE 16 42.053 38.353 34.891 1.00 0.00 +ATOM 105 C3 ACE 16 41.368 37.705 33.809 1.00 0.00 +ATOM 106 H4 ACE 16 41.760 37.960 32.882 1.00 0.00 +ATOM 107 H5 ACE 16 41.471 36.623 33.844 1.00 0.00 +ATOM 108 H6 ACE 16 40.308 37.980 33.868 1.00 0.00 +TER +ATOM 109 N1 ACE 17 40.244 51.327 38.722 1.00 0.00 +ATOM 110 C2 ACE 17 39.957 51.924 39.621 1.00 0.00 +ATOM 111 C3 ACE 17 39.585 52.560 40.853 1.00 0.00 +ATOM 112 H4 ACE 17 40.232 52.327 41.631 1.00 0.00 +ATOM 113 H5 ACE 17 39.637 53.644 40.790 1.00 0.00 +ATOM 114 H6 ACE 17 38.561 52.249 41.097 1.00 0.00 +TER +ATOM 115 N1 ACE 18 49.859 33.397 28.523 1.00 0.00 +ATOM 116 C2 ACE 18 50.967 33.366 28.391 1.00 0.00 +ATOM 117 C3 ACE 18 52.381 33.177 28.233 1.00 0.00 +ATOM 118 H4 ACE 18 52.609 32.521 27.461 1.00 0.00 +ATOM 119 H5 ACE 18 52.892 34.094 27.953 1.00 0.00 +ATOM 120 H6 ACE 18 52.779 32.804 29.185 1.00 0.00 +TER +ATOM 121 N1 ACE 19 30.673 19.174 27.777 1.00 0.00 +ATOM 122 C2 ACE 19 31.378 18.420 28.201 1.00 0.00 +ATOM 123 C3 ACE 19 32.168 17.399 28.829 1.00 0.00 +ATOM 124 H4 ACE 19 31.756 16.453 28.715 1.00 0.00 +ATOM 125 H5 ACE 19 33.155 17.307 28.382 1.00 0.00 +ATOM 126 H6 ACE 19 32.262 17.652 29.892 1.00 0.00 +TER +ATOM 127 N1 ACE 20 48.136 37.356 9.895 1.00 0.00 +ATOM 128 C2 ACE 20 48.404 36.412 10.428 1.00 0.00 +ATOM 129 C3 ACE 20 48.637 35.132 11.034 1.00 0.00 +ATOM 130 H4 ACE 20 48.789 34.382 10.332 1.00 0.00 +ATOM 131 H5 ACE 20 49.547 35.116 11.629 1.00 0.00 +ATOM 132 H6 ACE 20 47.773 34.897 11.668 1.00 0.00 +TER +ATOM 133 N1 ACE 21 20.766 36.105 52.507 1.00 0.00 +ATOM 134 C2 ACE 21 21.746 36.546 52.204 1.00 0.00 +ATOM 135 C3 ACE 21 22.946 37.131 51.678 1.00 0.00 +ATOM 136 H4 ACE 21 22.777 38.059 51.242 1.00 0.00 +ATOM 137 H5 ACE 21 23.679 37.341 52.453 1.00 0.00 +ATOM 138 H6 ACE 21 23.368 36.433 50.945 1.00 0.00 +TER +ATOM 139 N1 ACE 22 19.341 8.614 39.108 1.00 0.00 +ATOM 140 C2 ACE 22 19.089 7.661 38.585 1.00 0.00 +ATOM 141 C3 ACE 22 18.636 6.500 37.873 1.00 0.00 +ATOM 142 H4 ACE 22 18.373 6.715 36.891 1.00 0.00 +ATOM 143 H5 ACE 22 19.412 5.746 37.773 1.00 0.00 +ATOM 144 H6 ACE 22 17.779 6.083 38.417 1.00 0.00 +TER +ATOM 145 N1 ACE 23 26.207 23.317 45.259 1.00 0.00 +ATOM 146 C2 ACE 23 26.069 23.474 44.163 1.00 0.00 +ATOM 147 C3 ACE 23 25.942 23.535 42.734 1.00 0.00 +ATOM 148 H4 ACE 23 25.370 22.756 42.353 1.00 0.00 +ATOM 149 H5 ACE 23 25.416 24.427 42.403 1.00 0.00 +ATOM 150 H6 ACE 23 26.951 23.517 42.305 1.00 0.00 +TER +ATOM 151 N1 ACE 24 5.538 44.586 14.495 1.00 0.00 +ATOM 152 C2 ACE 24 6.293 43.788 14.297 1.00 0.00 +ATOM 153 C3 ACE 24 7.338 42.864 13.959 1.00 0.00 +ATOM 154 H4 ACE 24 8.282 43.232 14.185 1.00 0.00 +ATOM 155 H5 ACE 24 7.277 41.943 14.533 1.00 0.00 +ATOM 156 H6 ACE 24 7.258 42.642 12.888 1.00 0.00 +TER +ATOM 157 N1 ACE 25 47.953 31.534 2.150 1.00 0.00 +ATOM 158 C2 ACE 25 49.069 31.538 2.165 1.00 0.00 +ATOM 159 C3 ACE 25 50.497 31.645 2.073 1.00 0.00 +ATOM 160 H4 ACE 25 50.829 32.624 2.167 1.00 0.00 +ATOM 161 H5 ACE 25 51.004 31.122 2.881 1.00 0.00 +ATOM 162 H6 ACE 25 50.805 31.225 1.107 1.00 0.00 +TER +ATOM 163 N1 ACE 26 28.379 18.337 3.763 1.00 0.00 +ATOM 164 C2 ACE 26 28.348 17.221 3.738 1.00 0.00 +ATOM 165 C3 ACE 26 28.313 15.791 3.857 1.00 0.00 +ATOM 166 H4 ACE 26 27.544 15.463 4.474 1.00 0.00 +ATOM 167 H5 ACE 26 28.109 15.302 2.908 1.00 0.00 +ATOM 168 H6 ACE 26 29.285 15.462 4.245 1.00 0.00 +TER +ATOM 169 N1 ACE 27 12.665 37.322 22.264 1.00 0.00 +ATOM 170 C2 ACE 27 12.757 37.287 23.376 1.00 0.00 +ATOM 171 C3 ACE 27 12.727 37.205 24.809 1.00 0.00 +ATOM 172 H4 ACE 27 12.364 36.292 25.147 1.00 0.00 +ATOM 173 H5 ACE 27 13.720 37.265 25.247 1.00 0.00 +ATOM 174 H6 ACE 27 12.105 38.028 25.181 1.00 0.00 +TER +ATOM 175 N1 ACE 28 37.478 4.129 17.222 1.00 0.00 +ATOM 176 C2 ACE 28 38.502 3.781 17.499 1.00 0.00 +ATOM 177 C3 ACE 28 39.820 3.446 17.958 1.00 0.00 +ATOM 178 H4 ACE 28 39.858 3.301 18.986 1.00 0.00 +ATOM 179 H5 ACE 28 40.171 2.500 17.552 1.00 0.00 +ATOM 180 H6 ACE 28 40.497 4.255 17.658 1.00 0.00 +TER +ATOM 181 N1 ACE 29 37.074 22.415 33.634 1.00 0.00 +ATOM 182 C2 ACE 29 38.101 22.537 34.053 1.00 0.00 +ATOM 183 C3 ACE 29 39.369 22.812 34.668 1.00 0.00 +ATOM 184 H4 ACE 29 39.307 22.851 35.704 1.00 0.00 +ATOM 185 H5 ACE 29 40.098 22.027 34.482 1.00 0.00 +ATOM 186 H6 ACE 29 39.737 23.765 34.268 1.00 0.00 +TER +ATOM 187 N1 ACE 30 33.348 52.497 21.290 1.00 0.00 +ATOM 188 C2 ACE 30 33.406 51.958 22.266 1.00 0.00 +ATOM 189 C3 ACE 30 33.624 51.229 23.483 1.00 0.00 +ATOM 190 H4 ACE 30 34.460 51.562 24.001 1.00 0.00 +ATOM 191 H5 ACE 30 32.811 51.360 24.194 1.00 0.00 +ATOM 192 H6 ACE 30 33.727 50.167 23.227 1.00 0.00 +TER +ATOM 193 N1 ACE 31 51.010 41.579 35.261 1.00 0.00 +ATOM 194 C2 ACE 31 50.947 42.647 35.580 1.00 0.00 +ATOM 195 C3 ACE 31 50.718 43.994 36.019 1.00 0.00 +ATOM 196 H4 ACE 31 50.301 44.037 36.969 1.00 0.00 +ATOM 197 H5 ACE 31 51.642 44.559 36.118 1.00 0.00 +ATOM 198 H6 ACE 31 50.061 44.481 35.288 1.00 0.00 +TER +ATOM 199 N1 ACE 32 31.098 41.840 25.842 1.00 0.00 +ATOM 200 C2 ACE 32 30.684 41.051 25.170 1.00 0.00 +ATOM 201 C3 ACE 32 30.031 40.127 24.287 1.00 0.00 +ATOM 202 H4 ACE 32 29.771 40.561 23.380 1.00 0.00 +ATOM 203 H5 ACE 32 30.678 39.301 24.001 1.00 0.00 +ATOM 204 H6 ACE 32 29.141 39.742 24.799 1.00 0.00 +TER +ATOM 205 N1 ACE 33 12.769 30.585 39.499 1.00 0.00 +ATOM 206 C2 ACE 33 11.757 30.228 39.807 1.00 0.00 +ATOM 207 C3 ACE 33 10.457 29.881 40.306 1.00 0.00 +ATOM 208 H4 ACE 33 9.801 30.686 40.301 1.00 0.00 +ATOM 209 H5 ACE 33 9.960 29.140 39.684 1.00 0.00 +ATOM 210 H6 ACE 33 10.579 29.491 41.324 1.00 0.00 +TER +ATOM 211 N1 ACE 34 18.763 41.969 41.949 1.00 0.00 +ATOM 212 C2 ACE 34 18.290 42.609 41.167 1.00 0.00 +ATOM 213 C3 ACE 34 17.548 43.400 40.227 1.00 0.00 +ATOM 214 H4 ACE 34 16.940 44.103 40.691 1.00 0.00 +ATOM 215 H5 ACE 34 18.194 44.000 39.590 1.00 0.00 +ATOM 216 H6 ACE 34 16.947 42.718 39.612 1.00 0.00 +TER +ATOM 217 N1 ACE 35 47.927 18.845 26.714 1.00 0.00 +ATOM 218 C2 ACE 35 48.955 18.973 27.130 1.00 0.00 +ATOM 219 C3 ACE 35 50.223 19.079 27.795 1.00 0.00 +ATOM 220 H4 ACE 35 50.532 18.178 28.207 1.00 0.00 +ATOM 221 H5 ACE 35 51.027 19.341 27.112 1.00 0.00 +ATOM 222 H6 ACE 35 50.131 19.847 28.574 1.00 0.00 +TER +ATOM 223 N1 ACE 36 44.802 12.420 19.076 1.00 0.00 +ATOM 224 C2 ACE 36 45.677 11.731 18.993 1.00 0.00 +ATOM 225 C3 ACE 36 46.832 10.881 19.031 1.00 0.00 +ATOM 226 H4 ACE 36 46.798 10.200 19.814 1.00 0.00 +ATOM 227 H5 ACE 36 46.914 10.254 18.146 1.00 0.00 +ATOM 228 H6 ACE 36 47.719 11.522 19.117 1.00 0.00 +TER +ATOM 229 N1 ACE 37 47.377 14.292 42.497 1.00 0.00 +ATOM 230 C2 ACE 37 46.639 15.125 42.408 1.00 0.00 +ATOM 231 C3 ACE 37 45.804 16.281 42.244 1.00 0.00 +ATOM 232 H4 ACE 37 45.857 16.675 41.284 1.00 0.00 +ATOM 233 H5 ACE 37 44.749 16.052 42.371 1.00 0.00 +ATOM 234 H6 ACE 37 46.114 17.029 42.984 1.00 0.00 +TER +ATOM 235 N1 ACE 38 26.101 16.782 28.351 1.00 0.00 +ATOM 236 C2 ACE 38 25.776 15.720 28.236 1.00 0.00 +ATOM 237 C3 ACE 38 25.417 14.361 27.948 1.00 0.00 +ATOM 238 H4 ACE 38 26.231 13.791 27.645 1.00 0.00 +ATOM 239 H5 ACE 38 25.048 13.836 28.826 1.00 0.00 +ATOM 240 H6 ACE 38 24.644 14.373 27.169 1.00 0.00 +TER +ATOM 241 N1 ACE 39 53.776 24.519 17.507 1.00 0.00 +ATOM 242 C2 ACE 39 53.413 23.525 17.150 1.00 0.00 +ATOM 243 C3 ACE 39 52.918 22.215 16.837 1.00 0.00 +ATOM 244 H4 ACE 39 51.969 22.046 17.224 1.00 0.00 +ATOM 245 H5 ACE 39 52.791 22.066 15.768 1.00 0.00 +ATOM 246 H6 ACE 39 53.632 21.482 17.233 1.00 0.00 +TER +ATOM 247 N1 ACE 40 14.709 37.772 33.202 1.00 0.00 +ATOM 248 C2 ACE 40 15.398 37.038 33.684 1.00 0.00 +ATOM 249 C3 ACE 40 16.337 36.211 34.387 1.00 0.00 +ATOM 250 H4 ACE 40 16.232 36.279 35.418 1.00 0.00 +ATOM 251 H5 ACE 40 16.190 35.153 34.183 1.00 0.00 +ATOM 252 H6 ACE 40 17.347 36.512 34.082 1.00 0.00 +TER +ATOM 253 N1 ACE 41 12.101 29.935 42.981 1.00 0.00 +ATOM 254 C2 ACE 41 12.135 28.882 43.351 1.00 0.00 +ATOM 255 C3 ACE 41 12.306 27.567 43.900 1.00 0.00 +ATOM 256 H4 ACE 41 12.408 27.579 44.933 1.00 0.00 +ATOM 257 H5 ACE 41 11.439 26.933 43.733 1.00 0.00 +ATOM 258 H6 ACE 41 13.191 27.119 43.431 1.00 0.00 +TER +ATOM 259 N1 ACE 42 26.975 18.778 50.006 1.00 0.00 +ATOM 260 C2 ACE 42 26.335 19.667 50.223 1.00 0.00 +ATOM 261 C3 ACE 42 25.514 20.837 50.351 1.00 0.00 +ATOM 262 H4 ACE 42 24.670 20.797 49.748 1.00 0.00 +ATOM 263 H5 ACE 42 25.109 20.949 51.354 1.00 0.00 +ATOM 264 H6 ACE 42 26.128 21.710 50.098 1.00 0.00 +TER +ATOM 265 N1 ACE 43 1.447 1.543 25.228 1.00 0.00 +ATOM 266 C2 ACE 43 2.470 1.403 24.804 1.00 0.00 +ATOM 267 C3 ACE 43 3.733 1.093 24.198 1.00 0.00 +ATOM 268 H4 ACE 43 3.652 0.917 23.178 1.00 0.00 +ATOM 269 H5 ACE 43 4.436 1.920 24.261 1.00 0.00 +ATOM 270 H6 ACE 43 4.146 0.214 24.709 1.00 0.00 +TER +ATOM 271 N1 ACE 44 42.094 24.522 9.084 1.00 0.00 +ATOM 272 C2 ACE 44 42.763 25.307 9.510 1.00 0.00 +ATOM 273 C3 ACE 44 43.499 26.381 10.115 1.00 0.00 +ATOM 274 H4 ACE 44 43.310 26.468 11.132 1.00 0.00 +ATOM 275 H5 ACE 44 44.574 26.225 10.065 1.00 0.00 +ATOM 276 H6 ACE 44 43.233 27.308 9.593 1.00 0.00 +TER +ATOM 277 N1 ACE 45 50.526 49.913 41.621 1.00 0.00 +ATOM 278 C2 ACE 45 49.576 50.323 42.042 1.00 0.00 +ATOM 279 C3 ACE 45 48.333 50.712 42.643 1.00 0.00 +ATOM 280 H4 ACE 45 48.311 50.527 43.664 1.00 0.00 +ATOM 281 H5 ACE 45 48.156 51.783 42.571 1.00 0.00 +ATOM 282 H6 ACE 45 47.527 50.167 42.135 1.00 0.00 +TER +ATOM 283 N1 ACE 46 4.108 33.641 42.454 1.00 0.00 +ATOM 284 C2 ACE 46 3.211 32.978 42.402 1.00 0.00 +ATOM 285 C3 ACE 46 2.070 32.136 42.184 1.00 0.00 +ATOM 286 H4 ACE 46 2.285 31.328 41.567 1.00 0.00 +ATOM 287 H5 ACE 46 1.717 31.672 43.102 1.00 0.00 +ATOM 288 H6 ACE 46 1.274 32.752 41.747 1.00 0.00 +TER +ATOM 289 N1 ACE 47 9.585 25.312 31.947 1.00 0.00 +ATOM 290 C2 ACE 47 8.521 25.172 31.640 1.00 0.00 +ATOM 291 C3 ACE 47 7.119 25.106 31.340 1.00 0.00 +ATOM 292 H4 ACE 47 6.735 26.021 31.033 1.00 0.00 +ATOM 293 H5 ACE 47 6.905 24.443 30.505 1.00 0.00 +ATOM 294 H6 ACE 47 6.598 24.753 32.239 1.00 0.00 +TER +ATOM 295 N1 ACE 48 33.153 10.519 10.729 1.00 0.00 +ATOM 296 C2 ACE 48 34.026 10.674 10.051 1.00 0.00 +ATOM 297 C3 ACE 48 35.085 11.006 9.141 1.00 0.00 +ATOM 298 H4 ACE 48 35.511 11.930 9.348 1.00 0.00 +ATOM 299 H5 ACE 48 35.922 10.315 9.212 1.00 0.00 +ATOM 300 H6 ACE 48 34.674 10.989 8.124 1.00 0.00 +TER +ATOM 301 N1 ACE 49 49.074 52.650 16.119 1.00 0.00 +ATOM 302 C2 ACE 49 49.079 51.597 16.491 1.00 0.00 +ATOM 303 C3 ACE 49 49.226 50.272 17.022 1.00 0.00 +ATOM 304 H4 ACE 49 49.481 50.273 18.028 1.00 0.00 +ATOM 305 H5 ACE 49 48.295 49.710 16.993 1.00 0.00 +ATOM 306 H6 ACE 49 49.991 49.755 16.430 1.00 0.00 +TER +ATOM 307 N1 ACE 50 29.611 49.310 11.902 1.00 0.00 +ATOM 308 C2 ACE 50 29.965 50.089 11.186 1.00 0.00 +ATOM 309 C3 ACE 50 30.468 50.976 10.176 1.00 0.00 +ATOM 310 H4 ACE 50 30.081 50.767 9.235 1.00 0.00 +ATOM 311 H5 ACE 50 30.176 52.009 10.351 1.00 0.00 +ATOM 312 H6 ACE 50 31.562 50.894 10.170 1.00 0.00 +TER +ATOM 313 N1 ACE 51 11.426 20.190 16.340 1.00 0.00 +ATOM 314 C2 ACE 51 12.254 20.651 16.930 1.00 0.00 +ATOM 315 C3 ACE 51 13.214 21.337 17.747 1.00 0.00 +ATOM 316 H4 ACE 51 12.942 21.353 18.749 1.00 0.00 +ATOM 317 H5 ACE 51 14.182 20.843 17.750 1.00 0.00 +ATOM 318 H6 ACE 51 13.318 22.358 17.360 1.00 0.00 +TER +ATOM 319 N1 ACE 52 6.077 35.872 47.355 1.00 0.00 +ATOM 320 C2 ACE 52 6.503 35.106 46.663 1.00 0.00 +ATOM 321 C3 ACE 52 6.915 34.055 45.777 1.00 0.00 +ATOM 322 H4 ACE 52 6.290 33.962 44.953 1.00 0.00 +ATOM 323 H5 ACE 52 7.893 34.242 45.339 1.00 0.00 +ATOM 324 H6 ACE 52 6.938 33.120 46.351 1.00 0.00 +TER +ATOM 325 N1 ACE 53 16.976 32.406 49.717 1.00 0.00 +ATOM 326 C2 ACE 53 17.407 32.466 50.745 1.00 0.00 +ATOM 327 C3 ACE 53 17.940 32.694 52.058 1.00 0.00 +ATOM 328 H4 ACE 53 17.281 33.214 52.669 1.00 0.00 +ATOM 329 H5 ACE 53 18.116 31.767 52.600 1.00 0.00 +ATOM 330 H6 ACE 53 18.881 33.246 51.950 1.00 0.00 +TER +ATOM 331 N1 ACE 54 4.151 26.506 0.798 1.00 0.00 +ATOM 332 C2 ACE 54 3.753 27.459 1.223 1.00 0.00 +ATOM 333 C3 ACE 54 3.126 28.601 1.825 1.00 0.00 +ATOM 334 H4 ACE 54 2.947 28.467 2.839 1.00 0.00 +ATOM 335 H5 ACE 54 3.758 29.486 1.790 1.00 0.00 +ATOM 336 H6 ACE 54 2.188 28.792 1.290 1.00 0.00 +TER +ATOM 337 N1 ACE 55 1.336 52.456 6.001 1.00 0.00 +ATOM 338 C2 ACE 55 1.761 51.454 6.249 1.00 0.00 +ATOM 339 C3 ACE 55 2.166 50.125 6.610 1.00 0.00 +ATOM 340 H4 ACE 55 1.604 49.395 6.131 1.00 0.00 +ATOM 341 H5 ACE 55 3.186 49.907 6.304 1.00 0.00 +ATOM 342 H6 ACE 55 2.075 50.029 7.699 1.00 0.00 +TER +ATOM 343 N1 ACE 56 20.338 49.764 25.011 1.00 0.00 +ATOM 344 C2 ACE 56 20.230 50.337 24.060 1.00 0.00 +ATOM 345 C3 ACE 56 19.976 51.147 22.902 1.00 0.00 +ATOM 346 H4 ACE 56 19.971 52.162 23.121 1.00 0.00 +ATOM 347 H5 ACE 56 20.755 51.049 22.150 1.00 0.00 +ATOM 348 H6 ACE 56 19.011 50.839 22.481 1.00 0.00 +TER +ATOM 349 N1 ACE 57 27.262 27.790 3.682 1.00 0.00 +ATOM 350 C2 ACE 57 26.288 27.333 3.979 1.00 0.00 +ATOM 351 C3 ACE 57 25.113 26.666 4.463 1.00 0.00 +ATOM 352 H4 ACE 57 24.993 26.769 5.490 1.00 0.00 +ATOM 353 H5 ACE 57 24.199 27.089 4.054 1.00 0.00 +ATOM 354 H6 ACE 57 25.189 25.607 4.188 1.00 0.00 +TER +ATOM 355 N1 ACE 58 19.170 49.357 36.724 1.00 0.00 +ATOM 356 C2 ACE 58 19.040 48.279 36.466 1.00 0.00 +ATOM 357 C3 ACE 58 18.812 46.940 36.004 1.00 0.00 +ATOM 358 H4 ACE 58 19.227 46.766 35.068 1.00 0.00 +ATOM 359 H5 ACE 58 19.288 46.196 36.639 1.00 0.00 +ATOM 360 H6 ACE 58 17.728 46.771 35.981 1.00 0.00 +TER +ATOM 361 N1 ACE 59 29.390 27.142 45.456 1.00 0.00 +ATOM 362 C2 ACE 59 29.858 27.864 44.744 1.00 0.00 +ATOM 363 C3 ACE 59 30.318 28.841 43.799 1.00 0.00 +ATOM 364 H4 ACE 59 29.980 29.798 44.021 1.00 0.00 +ATOM 365 H5 ACE 59 31.400 28.943 43.804 1.00 0.00 +ATOM 366 H6 ACE 59 29.977 28.534 42.803 1.00 0.00 +TER +ATOM 367 N1 ACE 60 43.266 27.496 39.993 1.00 0.00 +ATOM 368 C2 ACE 60 44.355 27.436 40.230 1.00 0.00 +ATOM 369 C3 ACE 60 45.739 27.492 40.604 1.00 0.00 +ATOM 370 H4 ACE 60 45.869 27.633 41.625 1.00 0.00 +ATOM 371 H5 ACE 60 46.260 26.559 40.405 1.00 0.00 +ATOM 372 H6 ACE 60 46.208 28.308 40.040 1.00 0.00 +TER +ATOM 373 N1 ACE 61 27.059 51.488 48.627 1.00 0.00 +ATOM 374 C2 ACE 61 26.612 50.476 48.475 1.00 0.00 +ATOM 375 C3 ACE 61 25.921 49.246 48.209 1.00 0.00 +ATOM 376 H4 ACE 61 25.689 49.130 47.204 1.00 0.00 +ATOM 377 H5 ACE 61 26.529 48.374 48.435 1.00 0.00 +ATOM 378 H6 ACE 61 25.010 49.233 48.819 1.00 0.00 +TER +ATOM 379 N1 ACE 62 17.545 25.018 42.296 1.00 0.00 +ATOM 380 C2 ACE 62 18.421 24.357 42.501 1.00 0.00 +ATOM 381 C3 ACE 62 19.634 23.628 42.741 1.00 0.00 +ATOM 382 H4 ACE 62 20.227 24.073 43.467 1.00 0.00 +ATOM 383 H5 ACE 62 19.447 22.632 43.135 1.00 0.00 +ATOM 384 H6 ACE 62 20.177 23.556 41.790 1.00 0.00 +TER +ATOM 385 N1 ACE 63 21.444 38.948 21.938 1.00 0.00 +ATOM 386 C2 ACE 63 20.623 38.192 21.906 1.00 0.00 +ATOM 387 C3 ACE 63 19.475 37.334 21.826 1.00 0.00 +ATOM 388 H4 ACE 63 18.992 37.401 20.909 1.00 0.00 +ATOM 389 H5 ACE 63 19.739 36.282 21.902 1.00 0.00 +ATOM 390 H6 ACE 63 18.793 37.606 22.641 1.00 0.00 +TER +ATOM 391 N1 ACE 64 11.861 40.698 50.071 1.00 0.00 +ATOM 392 C2 ACE 64 12.694 39.965 49.948 1.00 0.00 +ATOM 393 C3 ACE 64 13.844 39.136 49.726 1.00 0.00 +ATOM 394 H4 ACE 64 14.710 39.540 50.133 1.00 0.00 +ATOM 395 H5 ACE 64 13.757 38.168 50.215 1.00 0.00 +ATOM 396 H6 ACE 64 13.956 38.997 48.643 1.00 0.00 +TER +ATOM 397 N1 ACE 65 44.686 38.933 1.437 1.00 0.00 +ATOM 398 C2 ACE 65 43.696 38.651 1.868 1.00 0.00 +ATOM 399 C3 ACE 65 42.491 38.166 2.478 1.00 0.00 +ATOM 400 H4 ACE 65 42.606 37.984 3.494 1.00 0.00 +ATOM 401 H5 ACE 65 41.684 38.894 2.437 1.00 0.00 +ATOM 402 H6 ACE 65 42.193 37.249 1.955 1.00 0.00 +TER +ATOM 403 N1 ACE 66 39.392 47.149 48.598 1.00 0.00 +ATOM 404 C2 ACE 66 39.827 46.546 47.764 1.00 0.00 +ATOM 405 C3 ACE 66 40.243 45.734 46.657 1.00 0.00 +ATOM 406 H4 ACE 66 39.781 46.008 45.768 1.00 0.00 +ATOM 407 H5 ACE 66 41.303 45.841 46.440 1.00 0.00 +ATOM 408 H6 ACE 66 40.017 44.688 46.902 1.00 0.00 +TER +ATOM 409 N1 ACE 67 37.948 29.690 25.461 1.00 0.00 +ATOM 410 C2 ACE 67 37.572 29.243 26.413 1.00 0.00 +ATOM 411 C3 ACE 67 37.216 28.719 27.701 1.00 0.00 +ATOM 412 H4 ACE 67 37.239 29.443 28.444 1.00 0.00 +ATOM 413 H5 ACE 67 36.193 28.352 27.729 1.00 0.00 +ATOM 414 H6 ACE 67 37.911 27.903 27.936 1.00 0.00 +TER +ATOM 415 N1 ACE 68 25.789 12.141 13.099 1.00 0.00 +ATOM 416 C2 ACE 68 24.913 12.423 12.466 1.00 0.00 +ATOM 417 C3 ACE 68 23.877 12.889 11.589 1.00 0.00 +ATOM 418 H4 ACE 68 24.164 12.870 10.591 1.00 0.00 +ATOM 419 H5 ACE 68 22.995 12.254 11.616 1.00 0.00 +ATOM 420 H6 ACE 68 23.611 13.909 11.893 1.00 0.00 +TER +ATOM 421 N1 ACE 69 23.940 43.993 33.067 1.00 0.00 +ATOM 422 C2 ACE 69 23.112 43.786 32.348 1.00 0.00 +ATOM 423 C3 ACE 69 22.147 43.438 31.344 1.00 0.00 +ATOM 424 H4 ACE 69 22.072 42.412 31.204 1.00 0.00 +ATOM 425 H5 ACE 69 21.138 43.735 31.621 1.00 0.00 +ATOM 426 H6 ACE 69 22.437 43.935 30.410 1.00 0.00 +TER +ATOM 427 N1 ACE 70 23.502 29.494 3.551 1.00 0.00 +ATOM 428 C2 ACE 70 24.209 28.973 2.862 1.00 0.00 +ATOM 429 C3 ACE 70 25.000 28.278 1.887 1.00 0.00 +ATOM 430 H4 ACE 70 24.896 28.677 0.934 1.00 0.00 +ATOM 431 H5 ACE 70 26.066 28.359 2.085 1.00 0.00 +ATOM 432 H6 ACE 70 24.698 27.223 1.897 1.00 0.00 +TER +ATOM 433 N1 ACE 71 10.461 9.511 50.065 1.00 0.00 +ATOM 434 C2 ACE 71 11.141 8.943 50.744 1.00 0.00 +ATOM 435 C3 ACE 71 12.131 8.276 51.540 1.00 0.00 +ATOM 436 H4 ACE 71 12.809 8.937 51.966 1.00 0.00 +ATOM 437 H5 ACE 71 11.697 7.766 52.397 1.00 0.00 +ATOM 438 H6 ACE 71 12.649 7.553 50.899 1.00 0.00 +TER +ATOM 439 N1 ACE 72 33.586 38.228 48.485 1.00 0.00 +ATOM 440 C2 ACE 72 34.237 37.893 49.327 1.00 0.00 +ATOM 441 C3 ACE 72 35.186 37.446 50.308 1.00 0.00 +ATOM 442 H4 ACE 72 36.057 38.011 50.303 1.00 0.00 +ATOM 443 H5 ACE 72 34.813 37.556 51.324 1.00 0.00 +ATOM 444 H6 ACE 72 35.409 36.391 50.106 1.00 0.00 +TER +ATOM 445 N1 ACE 73 1.710 7.774 14.550 1.00 0.00 +ATOM 446 C2 ACE 73 2.781 7.524 14.356 1.00 0.00 +ATOM 447 C3 ACE 73 4.109 7.069 14.060 1.00 0.00 +ATOM 448 H4 ACE 73 4.205 6.734 13.081 1.00 0.00 +ATOM 449 H5 ACE 73 4.846 7.865 14.132 1.00 0.00 +ATOM 450 H6 ACE 73 4.357 6.267 14.767 1.00 0.00 +TER +ATOM 451 N1 ACE 74 38.984 33.965 30.008 1.00 0.00 +ATOM 452 C2 ACE 74 39.194 34.463 30.985 1.00 0.00 +ATOM 453 C3 ACE 74 39.591 35.158 32.176 1.00 0.00 +ATOM 454 H4 ACE 74 39.769 36.167 32.007 1.00 0.00 +ATOM 455 H5 ACE 74 38.811 35.157 32.934 1.00 0.00 +ATOM 456 H6 ACE 74 40.491 34.668 32.568 1.00 0.00 +TER +ATOM 457 N1 ACE 75 4.287 15.406 11.614 1.00 0.00 +ATOM 458 C2 ACE 75 3.363 15.439 10.988 1.00 0.00 +ATOM 459 C3 ACE 75 2.164 15.332 10.206 1.00 0.00 +ATOM 460 H4 ACE 75 1.391 14.873 10.725 1.00 0.00 +ATOM 461 H5 ACE 75 1.755 16.304 9.942 1.00 0.00 +ATOM 462 H6 ACE 75 2.405 14.769 9.296 1.00 0.00 +TER +ATOM 463 N1 ACE 76 19.545 15.057 51.367 1.00 0.00 +ATOM 464 C2 ACE 76 18.458 14.893 51.558 1.00 0.00 +ATOM 465 C3 ACE 76 17.098 14.547 51.860 1.00 0.00 +ATOM 466 H4 ACE 76 16.969 14.272 52.853 1.00 0.00 +ATOM 467 H5 ACE 76 16.420 15.387 51.735 1.00 0.00 +ATOM 468 H6 ACE 76 16.802 13.728 51.193 1.00 0.00 +TER +ATOM 469 N1 ACE 77 37.500 26.270 40.970 1.00 0.00 +ATOM 470 C2 ACE 77 37.468 27.385 40.910 1.00 0.00 +ATOM 471 C3 ACE 77 37.276 28.805 40.828 1.00 0.00 +ATOM 472 H4 ACE 77 36.645 29.163 41.570 1.00 0.00 +ATOM 473 H5 ACE 77 38.200 29.356 40.986 1.00 0.00 +ATOM 474 H6 ACE 77 36.872 29.033 39.834 1.00 0.00 +TER +ATOM 475 N1 ACE 78 40.886 32.163 30.165 1.00 0.00 +ATOM 476 C2 ACE 78 41.924 32.574 30.131 1.00 0.00 +ATOM 477 C3 ACE 78 43.208 33.213 30.179 1.00 0.00 +ATOM 478 H4 ACE 78 43.548 33.348 31.151 1.00 0.00 +ATOM 479 H5 ACE 78 43.986 32.612 29.715 1.00 0.00 +ATOM 480 H6 ACE 78 43.124 34.178 29.663 1.00 0.00 +TER +ATOM 481 N1 ACE 79 37.646 0.103 10.734 1.00 0.00 +ATOM 482 C2 ACE 79 37.950 0.831 11.525 1.00 0.00 +ATOM 483 C3 ACE 79 38.219 1.846 12.502 1.00 0.00 +ATOM 484 H4 ACE 79 37.412 2.013 13.133 1.00 0.00 +ATOM 485 H5 ACE 79 39.022 1.566 13.179 1.00 0.00 +ATOM 486 H6 ACE 79 38.486 2.767 11.968 1.00 0.00 +TER +ATOM 487 N1 ACE 80 2.643 27.335 34.467 1.00 0.00 +ATOM 488 C2 ACE 80 1.951 28.145 34.134 1.00 0.00 +ATOM 489 C3 ACE 80 0.955 29.119 33.788 1.00 0.00 +ATOM 490 H4 ACE 80 0.511 29.547 34.624 1.00 0.00 +ATOM 491 H5 ACE 80 1.374 29.968 33.255 1.00 0.00 +ATOM 492 H6 ACE 80 0.201 28.623 33.164 1.00 0.00 +TER +ATOM 493 N1 ACE 81 32.044 10.009 26.404 1.00 0.00 +ATOM 494 C2 ACE 81 32.383 11.025 26.720 1.00 0.00 +ATOM 495 C3 ACE 81 32.877 12.264 27.249 1.00 0.00 +ATOM 496 H4 ACE 81 33.891 12.225 27.471 1.00 0.00 +ATOM 497 H5 ACE 81 32.801 13.079 26.533 1.00 0.00 +ATOM 498 H6 ACE 81 32.295 12.503 28.148 1.00 0.00 +TER +ATOM 499 N1 ACE 82 38.821 13.567 44.480 1.00 0.00 +ATOM 500 C2 ACE 82 38.923 14.132 43.522 1.00 0.00 +ATOM 501 C3 ACE 82 39.202 14.869 42.323 1.00 0.00 +ATOM 502 H4 ACE 82 39.952 14.431 41.754 1.00 0.00 +ATOM 503 H5 ACE 82 38.350 14.898 41.648 1.00 0.00 +ATOM 504 H6 ACE 82 39.483 15.889 42.612 1.00 0.00 +TER +ATOM 505 N1 ACE 83 3.708 32.634 17.966 1.00 0.00 +ATOM 506 C2 ACE 83 4.749 33.004 18.127 1.00 0.00 +ATOM 507 C3 ACE 83 6.134 33.345 18.285 1.00 0.00 +ATOM 508 H4 ACE 83 6.680 33.198 17.414 1.00 0.00 +ATOM 509 H5 ACE 83 6.278 34.400 18.504 1.00 0.00 +ATOM 510 H6 ACE 83 6.540 32.736 19.102 1.00 0.00 +TER +ATOM 511 N1 ACE 84 15.791 34.760 46.748 1.00 0.00 +ATOM 512 C2 ACE 84 15.016 35.563 46.707 1.00 0.00 +ATOM 513 C3 ACE 84 14.091 36.646 46.532 1.00 0.00 +ATOM 514 H4 ACE 84 13.670 36.659 45.583 1.00 0.00 +ATOM 515 H5 ACE 84 13.233 36.568 47.194 1.00 0.00 +ATOM 516 H6 ACE 84 14.628 37.583 46.727 1.00 0.00 +TER +ATOM 517 N1 ACE 85 29.161 47.809 43.818 1.00 0.00 +ATOM 518 C2 ACE 85 29.198 48.910 43.996 1.00 0.00 +ATOM 519 C3 ACE 85 29.397 50.316 44.206 1.00 0.00 +ATOM 520 H4 ACE 85 29.909 50.765 43.422 1.00 0.00 +ATOM 521 H5 ACE 85 28.459 50.864 44.248 1.00 0.00 +ATOM 522 H6 ACE 85 29.945 50.442 45.148 1.00 0.00 +TER +ATOM 523 N1 ACE 86 16.025 36.452 29.958 1.00 0.00 +ATOM 524 C2 ACE 86 16.684 36.611 29.071 1.00 0.00 +ATOM 525 C3 ACE 86 17.639 36.859 28.029 1.00 0.00 +ATOM 526 H4 ACE 86 18.528 36.343 28.174 1.00 0.00 +ATOM 527 H5 ACE 86 17.293 36.507 27.059 1.00 0.00 +ATOM 528 H6 ACE 86 17.822 37.940 27.989 1.00 0.00 +TER +ATOM 529 N1 ACE 87 40.211 50.692 31.203 1.00 0.00 +ATOM 530 C2 ACE 87 40.913 49.885 30.884 1.00 0.00 +ATOM 531 C3 ACE 87 41.699 48.786 30.399 1.00 0.00 +ATOM 532 H4 ACE 87 41.647 48.686 29.367 1.00 0.00 +ATOM 533 H5 ACE 87 42.760 48.920 30.592 1.00 0.00 +ATOM 534 H6 ACE 87 41.343 47.873 30.893 1.00 0.00 +TER +ATOM 535 N1 ACE 88 43.524 10.974 38.960 1.00 0.00 +ATOM 536 C2 ACE 88 42.795 10.160 38.730 1.00 0.00 +ATOM 537 C3 ACE 88 41.813 9.124 38.578 1.00 0.00 +ATOM 538 H4 ACE 88 40.865 9.429 38.872 1.00 0.00 +ATOM 539 H5 ACE 88 41.679 8.831 37.540 1.00 0.00 +ATOM 540 H6 ACE 88 42.140 8.260 39.170 1.00 0.00 +TER +ATOM 541 N1 ACE 89 21.182 41.267 40.983 1.00 0.00 +ATOM 542 C2 ACE 89 21.269 42.038 41.785 1.00 0.00 +ATOM 543 C3 ACE 89 21.229 43.025 42.827 1.00 0.00 +ATOM 544 H4 ACE 89 20.718 42.694 43.668 1.00 0.00 +ATOM 545 H5 ACE 89 22.219 43.266 43.206 1.00 0.00 +ATOM 546 H6 ACE 89 20.756 43.927 42.419 1.00 0.00 +TER +ATOM 547 N1 ACE 90 35.678 34.932 32.477 1.00 0.00 +ATOM 548 C2 ACE 90 35.399 34.090 31.799 1.00 0.00 +ATOM 549 C3 ACE 90 35.157 32.933 30.986 1.00 0.00 +ATOM 550 H4 ACE 90 35.067 32.064 31.548 1.00 0.00 +ATOM 551 H5 ACE 90 34.213 32.993 30.451 1.00 0.00 +ATOM 552 H6 ACE 90 35.985 32.844 30.272 1.00 0.00 +TER +ATOM 553 N1 ACE 91 23.920 34.859 14.128 1.00 0.00 +ATOM 554 C2 ACE 91 24.722 35.462 14.617 1.00 0.00 +ATOM 555 C3 ACE 91 25.814 36.254 15.108 1.00 0.00 +ATOM 556 H4 ACE 91 25.892 37.168 14.620 1.00 0.00 +ATOM 557 H5 ACE 91 25.688 36.530 16.152 1.00 0.00 +ATOM 558 H6 ACE 91 26.735 35.672 14.984 1.00 0.00 +TER +ATOM 559 N1 ACE 92 38.498 50.153 12.994 1.00 0.00 +ATOM 560 C2 ACE 92 37.648 49.431 12.952 1.00 0.00 +ATOM 561 C3 ACE 92 36.532 48.549 12.756 1.00 0.00 +ATOM 562 H4 ACE 92 36.649 47.941 11.922 1.00 0.00 +ATOM 563 H5 ACE 92 36.414 47.844 13.575 1.00 0.00 +ATOM 564 H6 ACE 92 35.629 49.164 12.661 1.00 0.00 +TER +ATOM 565 N1 ACE 93 -0.015 9.235 21.925 1.00 0.00 +ATOM 566 C2 ACE 93 0.404 8.203 21.856 1.00 0.00 +ATOM 567 C3 ACE 93 0.861 6.860 21.639 1.00 0.00 +ATOM 568 H4 ACE 93 1.279 6.730 20.697 1.00 0.00 +ATOM 569 H5 ACE 93 1.664 6.582 22.318 1.00 0.00 +ATOM 570 H6 ACE 93 0.007 6.186 21.777 1.00 0.00 +TER +ATOM 571 N1 ACE 94 11.672 31.526 46.330 1.00 0.00 +ATOM 572 C2 ACE 94 10.822 32.078 46.797 1.00 0.00 +ATOM 573 C3 ACE 94 9.699 32.661 47.475 1.00 0.00 +ATOM 574 H4 ACE 94 9.773 32.580 48.508 1.00 0.00 +ATOM 575 H5 ACE 94 9.625 33.733 47.306 1.00 0.00 +ATOM 576 H6 ACE 94 8.791 32.163 47.114 1.00 0.00 +TER +ATOM 577 N1 ACE 95 14.740 1.538 26.295 1.00 0.00 +ATOM 578 C2 ACE 95 15.083 2.596 26.389 1.00 0.00 +ATOM 579 C3 ACE 95 15.650 3.914 26.436 1.00 0.00 +ATOM 580 H4 ACE 95 15.916 4.265 25.495 1.00 0.00 +ATOM 581 H5 ACE 95 14.942 4.656 26.797 1.00 0.00 +ATOM 582 H6 ACE 95 16.525 3.881 27.096 1.00 0.00 +TER +ATOM 583 N1 ACE 96 41.124 6.271 48.169 1.00 0.00 +ATOM 584 C2 ACE 96 40.628 7.267 48.079 1.00 0.00 +ATOM 585 C3 ACE 96 40.112 8.606 48.036 1.00 0.00 +ATOM 586 H4 ACE 96 40.777 9.273 47.599 1.00 0.00 +ATOM 587 H5 ACE 96 39.222 8.686 47.416 1.00 0.00 +ATOM 588 H6 ACE 96 39.879 8.911 49.063 1.00 0.00 +TER +ATOM 589 N1 ACE 97 39.457 23.125 40.018 1.00 0.00 +ATOM 590 C2 ACE 97 40.019 23.668 40.817 1.00 0.00 +ATOM 591 C3 ACE 97 40.857 24.271 41.813 1.00 0.00 +ATOM 592 H4 ACE 97 41.771 24.580 41.430 1.00 0.00 +ATOM 593 H5 ACE 97 40.426 25.183 42.219 1.00 0.00 +ATOM 594 H6 ACE 97 41.004 23.539 42.618 1.00 0.00 +TER +ATOM 595 N1 ACE 98 39.777 53.982 35.198 1.00 0.00 +ATOM 596 C2 ACE 98 38.846 53.454 34.882 1.00 0.00 +ATOM 597 C3 ACE 98 37.580 52.911 34.479 1.00 0.00 +ATOM 598 H4 ACE 98 37.196 53.382 33.637 1.00 0.00 +ATOM 599 H5 ACE 98 37.654 51.868 34.179 1.00 0.00 +ATOM 600 H6 ACE 98 36.887 53.007 35.324 1.00 0.00 +TER +ATOM 601 N1 ACE 99 14.403 34.882 16.956 1.00 0.00 +ATOM 602 C2 ACE 99 14.115 35.433 17.883 1.00 0.00 +ATOM 603 C3 ACE 99 13.682 36.013 19.122 1.00 0.00 +ATOM 604 H4 ACE 99 14.009 35.475 19.948 1.00 0.00 +ATOM 605 H5 ACE 99 14.095 37.006 19.281 1.00 0.00 +ATOM 606 H6 ACE 99 12.586 36.064 19.105 1.00 0.00 +TER +ATOM 607 N1 ACE 100 46.724 19.634 2.256 1.00 0.00 +ATOM 608 C2 ACE 100 45.861 18.946 2.089 1.00 0.00 +ATOM 609 C3 ACE 100 44.787 17.997 2.008 1.00 0.00 +ATOM 610 H4 ACE 100 44.173 18.020 2.845 1.00 0.00 +ATOM 611 H5 ACE 100 44.110 18.209 1.185 1.00 0.00 +ATOM 612 H6 ACE 100 45.227 17.000 1.882 1.00 0.00 +TER +ATOM 613 N1 ACE 101 25.591 38.996 46.048 1.00 0.00 +ATOM 614 C2 ACE 101 24.870 38.674 46.837 1.00 0.00 +ATOM 615 C3 ACE 101 24.046 38.155 47.891 1.00 0.00 +ATOM 616 H4 ACE 101 24.536 38.137 48.806 1.00 0.00 +ATOM 617 H5 ACE 101 23.174 38.777 48.078 1.00 0.00 +ATOM 618 H6 ACE 101 23.728 37.145 47.605 1.00 0.00 +TER +ATOM 619 N1 ACE 102 37.574 4.758 29.082 1.00 0.00 +ATOM 620 C2 ACE 102 37.519 3.657 29.263 1.00 0.00 +ATOM 621 C3 ACE 102 37.585 2.255 29.559 1.00 0.00 +ATOM 622 H4 ACE 102 37.779 2.070 30.562 1.00 0.00 +ATOM 623 H5 ACE 102 36.639 1.749 29.382 1.00 0.00 +ATOM 624 H6 ACE 102 38.367 1.814 28.928 1.00 0.00 +TER +ATOM 625 N1 ACE 103 23.751 7.655 18.450 1.00 0.00 +ATOM 626 C2 ACE 103 24.671 7.399 19.029 1.00 0.00 +ATOM 627 C3 ACE 103 25.865 7.218 19.803 1.00 0.00 +ATOM 628 H4 ACE 103 25.786 7.624 20.756 1.00 0.00 +ATOM 629 H5 ACE 103 26.083 6.168 19.988 1.00 0.00 +ATOM 630 H6 ACE 103 26.696 7.680 19.255 1.00 0.00 +TER +ATOM 631 N1 ACE 104 13.072 27.828 35.368 1.00 0.00 +ATOM 632 C2 ACE 104 11.974 27.772 35.560 1.00 0.00 +ATOM 633 C3 ACE 104 10.583 27.554 35.841 1.00 0.00 +ATOM 634 H4 ACE 104 10.428 27.151 36.785 1.00 0.00 +ATOM 635 H5 ACE 104 10.015 28.481 35.859 1.00 0.00 +ATOM 636 H6 ACE 104 10.183 26.888 35.066 1.00 0.00 +TER +ATOM 637 N1 ACE 105 20.920 35.457 23.830 1.00 0.00 +ATOM 638 C2 ACE 105 20.710 34.635 24.555 1.00 0.00 +ATOM 639 C3 ACE 105 20.581 33.599 25.539 1.00 0.00 +ATOM 640 H4 ACE 105 20.807 33.931 26.497 1.00 0.00 +ATOM 641 H5 ACE 105 19.559 33.236 25.626 1.00 0.00 +ATOM 642 H6 ACE 105 21.245 32.775 25.250 1.00 0.00 +TER +ATOM 643 N1 ACE 106 49.915 6.467 4.301 1.00 0.00 +ATOM 644 C2 ACE 106 50.507 5.978 3.490 1.00 0.00 +ATOM 645 C3 ACE 106 51.294 5.489 2.394 1.00 0.00 +ATOM 646 H4 ACE 106 52.234 5.928 2.354 1.00 0.00 +ATOM 647 H5 ACE 106 51.508 4.427 2.481 1.00 0.00 +ATOM 648 H6 ACE 106 50.738 5.683 1.468 1.00 0.00 +TER +ATOM 649 N1 ACE 107 44.741 29.714 7.050 1.00 0.00 +ATOM 650 C2 ACE 107 44.179 30.563 6.591 1.00 0.00 +ATOM 651 C3 ACE 107 43.535 31.744 6.093 1.00 0.00 +ATOM 652 H4 ACE 107 44.213 32.458 5.766 1.00 0.00 +ATOM 653 H5 ACE 107 42.926 31.545 5.214 1.00 0.00 +ATOM 654 H6 ACE 107 42.906 32.150 6.896 1.00 0.00 +TER +ATOM 655 N1 ACE 108 44.103 14.597 50.231 1.00 0.00 +ATOM 656 C2 ACE 108 43.120 14.080 50.342 1.00 0.00 +ATOM 657 C3 ACE 108 41.932 13.284 50.466 1.00 0.00 +ATOM 658 H4 ACE 108 42.018 12.554 51.200 1.00 0.00 +ATOM 659 H5 ACE 108 41.074 13.870 50.786 1.00 0.00 +ATOM 660 H6 ACE 108 41.729 12.827 49.490 1.00 0.00 +TER +ATOM 661 N1 ACE 109 46.501 43.095 46.743 1.00 0.00 +ATOM 662 C2 ACE 109 46.437 43.611 45.755 1.00 0.00 +ATOM 663 C3 ACE 109 46.248 44.172 44.448 1.00 0.00 +ATOM 664 H4 ACE 109 45.256 44.418 44.262 1.00 0.00 +ATOM 665 H5 ACE 109 46.776 45.114 44.322 1.00 0.00 +ATOM 666 H6 ACE 109 46.607 43.442 43.712 1.00 0.00 +TER +ATOM 667 N1 ACE 110 12.414 25.284 22.432 1.00 0.00 +ATOM 668 C2 ACE 110 12.991 26.073 21.892 1.00 0.00 +ATOM 669 C3 ACE 110 13.769 26.979 21.096 1.00 0.00 +ATOM 670 H4 ACE 110 13.473 26.988 20.101 1.00 0.00 +ATOM 671 H5 ACE 110 13.649 28.013 21.410 1.00 0.00 +ATOM 672 H6 ACE 110 14.822 26.684 21.182 1.00 0.00 +TER +ATOM 673 N1 ACE 111 34.062 7.037 23.142 1.00 0.00 +ATOM 674 C2 ACE 111 34.396 7.003 22.078 1.00 0.00 +ATOM 675 C3 ACE 111 34.686 6.907 20.676 1.00 0.00 +ATOM 676 H4 ACE 111 34.000 7.424 20.092 1.00 0.00 +ATOM 677 H5 ACE 111 35.639 7.364 20.419 1.00 0.00 +ATOM 678 H6 ACE 111 34.698 5.844 20.405 1.00 0.00 +TER +ATOM 679 N1 ACE 112 1.406 42.257 28.342 1.00 0.00 +ATOM 680 C2 ACE 112 1.026 41.485 29.053 1.00 0.00 +ATOM 681 C3 ACE 112 0.621 40.391 29.889 1.00 0.00 +ATOM 682 H4 ACE 112 1.430 39.879 30.293 1.00 0.00 +ATOM 683 H5 ACE 112 0.064 40.722 30.763 1.00 0.00 +ATOM 684 H6 ACE 112 0.002 39.716 29.286 1.00 0.00 +TER +ATOM 685 N1 ACE 113 6.303 20.694 13.396 1.00 0.00 +ATOM 686 C2 ACE 113 6.947 20.554 14.297 1.00 0.00 +ATOM 687 C3 ACE 113 7.879 20.459 15.385 1.00 0.00 +ATOM 688 H4 ACE 113 8.196 21.390 15.718 1.00 0.00 +ATOM 689 H5 ACE 113 7.437 20.006 16.269 1.00 0.00 +ATOM 690 H6 ACE 113 8.733 19.860 15.046 1.00 0.00 +TER +ATOM 691 N1 ACE 114 39.485 41.697 29.926 1.00 0.00 +ATOM 692 C2 ACE 114 38.506 41.177 30.057 1.00 0.00 +ATOM 693 C3 ACE 114 37.320 40.410 30.313 1.00 0.00 +ATOM 694 H4 ACE 114 37.137 40.290 31.328 1.00 0.00 +ATOM 695 H5 ACE 114 36.422 40.901 29.946 1.00 0.00 +ATOM 696 H6 ACE 114 37.438 39.434 29.826 1.00 0.00 +TER +ATOM 697 N1 ACE 115 4.916 35.346 32.496 1.00 0.00 +ATOM 698 C2 ACE 115 4.706 34.253 32.581 1.00 0.00 +ATOM 699 C3 ACE 115 4.547 32.842 32.795 1.00 0.00 +ATOM 700 H4 ACE 115 4.399 32.606 33.795 1.00 0.00 +ATOM 701 H5 ACE 115 3.661 32.447 32.304 1.00 0.00 +ATOM 702 H6 ACE 115 5.443 32.340 32.409 1.00 0.00 +TER +ATOM 703 N1 ACE 116 37.047 13.815 30.937 1.00 0.00 +ATOM 704 C2 ACE 116 37.554 14.110 29.987 1.00 0.00 +ATOM 705 C3 ACE 116 38.189 14.634 28.812 1.00 0.00 +ATOM 706 H4 ACE 116 38.988 15.258 29.038 1.00 0.00 +ATOM 707 H5 ACE 116 38.637 13.854 28.201 1.00 0.00 +ATOM 708 H6 ACE 116 37.432 15.174 28.231 1.00 0.00 +TER +ATOM 709 N1 ACE 117 12.900 25.504 1.640 1.00 0.00 +ATOM 710 C2 ACE 117 11.981 24.942 1.345 1.00 0.00 +ATOM 711 C3 ACE 117 10.870 24.190 0.834 1.00 0.00 +ATOM 712 H4 ACE 117 11.145 23.239 0.521 1.00 0.00 +ATOM 713 H5 ACE 117 10.114 24.003 1.593 1.00 0.00 +ATOM 714 H6 ACE 117 10.432 24.758 0.004 1.00 0.00 +TER +ATOM 715 N1 ACE 118 20.988 37.479 27.974 1.00 0.00 +ATOM 716 C2 ACE 118 20.316 37.877 27.177 1.00 0.00 +ATOM 717 C3 ACE 118 19.566 38.479 26.111 1.00 0.00 +ATOM 718 H4 ACE 118 20.056 38.418 25.197 1.00 0.00 +ATOM 719 H5 ACE 118 18.621 37.971 25.932 1.00 0.00 +ATOM 720 H6 ACE 118 19.381 39.527 26.379 1.00 0.00 +TER +ATOM 721 N1 ACE 119 25.833 28.857 10.802 1.00 0.00 +ATOM 722 C2 ACE 119 26.690 29.249 10.203 1.00 0.00 +ATOM 723 C3 ACE 119 27.774 29.630 9.344 1.00 0.00 +ATOM 724 H4 ACE 119 27.492 29.677 8.346 1.00 0.00 +ATOM 725 H5 ACE 119 28.137 30.632 9.557 1.00 0.00 +ATOM 726 H6 ACE 119 28.585 28.903 9.481 1.00 0.00 +TER +ATOM 727 N1 ACE 120 34.228 24.489 23.300 1.00 0.00 +ATOM 728 C2 ACE 120 34.436 24.489 22.203 1.00 0.00 +ATOM 729 C3 ACE 120 34.620 24.616 20.786 1.00 0.00 +ATOM 730 H4 ACE 120 34.994 25.547 20.516 1.00 0.00 +ATOM 731 H5 ACE 120 35.361 23.920 20.401 1.00 0.00 +ATOM 732 H6 ACE 120 33.652 24.435 20.302 1.00 0.00 +TER +ATOM 733 N1 ACE 121 50.319 21.081 20.854 1.00 0.00 +ATOM 734 C2 ACE 121 49.472 20.756 21.505 1.00 0.00 +ATOM 735 C3 ACE 121 48.474 20.227 22.390 1.00 0.00 +ATOM 736 H4 ACE 121 48.815 20.141 23.367 1.00 0.00 +ATOM 737 H5 ACE 121 47.609 20.881 22.476 1.00 0.00 +ATOM 738 H6 ACE 121 48.164 19.249 22.003 1.00 0.00 +TER +ATOM 739 N1 ACE 122 5.702 10.134 0.161 1.00 0.00 +ATOM 740 C2 ACE 122 5.966 9.555 1.079 1.00 0.00 +ATOM 741 C3 ACE 122 6.379 8.714 2.166 1.00 0.00 +ATOM 742 H4 ACE 122 7.405 8.556 2.179 1.00 0.00 +ATOM 743 H5 ACE 122 6.174 9.162 3.135 1.00 0.00 +ATOM 744 H6 ACE 122 5.844 7.760 2.076 1.00 0.00 +TER +ATOM 745 N1 ACE 123 29.077 34.287 44.579 1.00 0.00 +ATOM 746 C2 ACE 123 28.296 33.579 44.212 1.00 0.00 +ATOM 747 C3 ACE 123 27.325 32.582 43.860 1.00 0.00 +ATOM 748 H4 ACE 123 26.660 32.386 44.633 1.00 0.00 +ATOM 749 H5 ACE 123 26.683 32.900 43.043 1.00 0.00 +ATOM 750 H6 ACE 123 27.865 31.670 43.576 1.00 0.00 +TER +ATOM 751 N1 ACE 124 47.618 37.890 38.531 1.00 0.00 +ATOM 752 C2 ACE 124 47.131 37.987 37.531 1.00 0.00 +ATOM 753 C3 ACE 124 46.644 38.140 36.190 1.00 0.00 +ATOM 754 H4 ACE 124 47.135 37.521 35.516 1.00 0.00 +ATOM 755 H5 ACE 124 45.601 37.850 36.093 1.00 0.00 +ATOM 756 H6 ACE 124 46.766 39.192 35.905 1.00 0.00 +TER +ATOM 757 N1 ACE 125 13.831 24.014 27.330 1.00 0.00 +ATOM 758 C2 ACE 125 13.953 25.089 27.057 1.00 0.00 +ATOM 759 C3 ACE 125 14.056 26.435 26.568 1.00 0.00 +ATOM 760 H4 ACE 125 13.161 26.784 26.174 1.00 0.00 +ATOM 761 H5 ACE 125 14.284 27.145 27.359 1.00 0.00 +ATOM 762 H6 ACE 125 14.847 26.458 25.808 1.00 0.00 +TER +ATOM 763 N1 ACE 126 6.362 34.178 8.583 1.00 0.00 +ATOM 764 C2 ACE 126 5.655 34.998 8.312 1.00 0.00 +ATOM 765 C3 ACE 126 4.866 36.126 7.907 1.00 0.00 +ATOM 766 H4 ACE 126 4.987 36.355 6.901 1.00 0.00 +ATOM 767 H5 ACE 126 3.798 35.939 8.002 1.00 0.00 +ATOM 768 H6 ACE 126 5.151 36.980 8.534 1.00 0.00 +TER +ATOM 769 N1 ACE 127 46.245 37.000 40.867 1.00 0.00 +ATOM 770 C2 ACE 127 46.063 37.736 41.686 1.00 0.00 +ATOM 771 C3 ACE 127 45.719 38.589 42.788 1.00 0.00 +ATOM 772 H4 ACE 127 45.748 38.092 43.699 1.00 0.00 +ATOM 773 H5 ACE 127 46.427 39.405 42.917 1.00 0.00 +ATOM 774 H6 ACE 127 44.716 38.993 42.602 1.00 0.00 +TER +ATOM 775 N1 ACE 128 2.096 49.867 38.024 1.00 0.00 +ATOM 776 C2 ACE 128 2.750 49.057 38.428 1.00 0.00 +ATOM 777 C3 ACE 128 3.599 48.097 39.075 1.00 0.00 +ATOM 778 H4 ACE 128 3.218 47.782 39.988 1.00 0.00 +ATOM 779 H5 ACE 128 3.693 47.177 38.504 1.00 0.00 +ATOM 780 H6 ACE 128 4.587 48.556 39.207 1.00 0.00 +TER +ATOM 781 N1 ACE 129 25.462 38.030 7.030 1.00 0.00 +ATOM 782 C2 ACE 129 25.686 37.381 6.149 1.00 0.00 +ATOM 783 C3 ACE 129 25.824 36.541 4.994 1.00 0.00 +ATOM 784 H4 ACE 129 25.354 36.937 4.157 1.00 0.00 +ATOM 785 H5 ACE 129 26.860 36.436 4.681 1.00 0.00 +ATOM 786 H6 ACE 129 25.408 35.557 5.241 1.00 0.00 +TER +ATOM 787 N1 ACE 130 32.077 24.950 9.059 1.00 0.00 +ATOM 788 C2 ACE 130 32.941 25.558 9.420 1.00 0.00 +ATOM 789 C3 ACE 130 33.949 26.431 9.950 1.00 0.00 +ATOM 790 H4 ACE 130 33.867 26.556 10.977 1.00 0.00 +ATOM 791 H5 ACE 130 34.952 26.031 9.819 1.00 0.00 +ATOM 792 H6 ACE 130 33.864 27.397 9.436 1.00 0.00 +TER +ATOM 793 N1 ACE 131 0.258 36.710 7.675 1.00 0.00 +ATOM 794 C2 ACE 131 0.607 36.585 8.728 1.00 0.00 +ATOM 795 C3 ACE 131 1.158 36.325 10.027 1.00 0.00 +ATOM 796 H4 ACE 131 2.186 36.472 10.059 1.00 0.00 +ATOM 797 H5 ACE 131 0.776 37.007 10.782 1.00 0.00 +ATOM 798 H6 ACE 131 0.909 35.291 10.298 1.00 0.00 +TER +ATOM 799 N1 ACE 132 15.513 34.816 2.322 1.00 0.00 +ATOM 800 C2 ACE 132 16.505 35.003 2.800 1.00 0.00 +ATOM 801 C3 ACE 132 17.705 35.325 3.518 1.00 0.00 +ATOM 802 H4 ACE 132 17.643 35.080 4.525 1.00 0.00 +ATOM 803 H5 ACE 132 18.562 34.757 3.166 1.00 0.00 +ATOM 804 H6 ACE 132 17.894 36.399 3.394 1.00 0.00 +TER +ATOM 805 N1 ACE 133 27.549 11.459 26.692 1.00 0.00 +ATOM 806 C2 ACE 133 28.052 10.553 27.107 1.00 0.00 +ATOM 807 C3 ACE 133 28.795 9.484 27.711 1.00 0.00 +ATOM 808 H4 ACE 133 28.864 9.582 28.742 1.00 0.00 +ATOM 809 H5 ACE 133 28.314 8.518 27.575 1.00 0.00 +ATOM 810 H6 ACE 133 29.794 9.469 27.257 1.00 0.00 +TER +ATOM 811 N1 ACE 134 45.141 48.101 13.783 1.00 0.00 +ATOM 812 C2 ACE 134 44.069 48.148 13.473 1.00 0.00 +ATOM 813 C3 ACE 134 42.720 48.351 13.030 1.00 0.00 +ATOM 814 H4 ACE 134 42.669 48.670 12.043 1.00 0.00 +ATOM 815 H5 ACE 134 42.141 47.430 13.033 1.00 0.00 +ATOM 816 H6 ACE 134 42.253 49.087 13.697 1.00 0.00 +TER +ATOM 817 N1 ACE 135 16.617 35.219 17.004 1.00 0.00 +ATOM 818 C2 ACE 135 17.437 34.615 17.462 1.00 0.00 +ATOM 819 C3 ACE 135 18.562 33.969 18.077 1.00 0.00 +ATOM 820 H4 ACE 135 18.765 34.343 19.024 1.00 0.00 +ATOM 821 H5 ACE 135 18.388 32.910 18.249 1.00 0.00 +ATOM 822 H6 ACE 135 19.429 34.102 17.417 1.00 0.00 +TER +ATOM 823 N1 ACE 136 18.757 15.269 14.163 1.00 0.00 +ATOM 824 C2 ACE 136 19.232 15.005 15.138 1.00 0.00 +ATOM 825 C3 ACE 136 19.750 14.546 16.395 1.00 0.00 +ATOM 826 H4 ACE 136 20.062 13.556 16.359 1.00 0.00 +ATOM 827 H5 ACE 136 20.643 15.087 16.697 1.00 0.00 +ATOM 828 H6 ACE 136 18.964 14.675 17.150 1.00 0.00 +TER +ATOM 829 N1 ACE 137 47.871 35.682 37.897 1.00 0.00 +ATOM 830 C2 ACE 137 48.585 36.053 37.123 1.00 0.00 +ATOM 831 C3 ACE 137 49.495 36.392 36.066 1.00 0.00 +ATOM 832 H4 ACE 137 49.102 36.195 35.126 1.00 0.00 +ATOM 833 H5 ACE 137 49.715 37.456 36.036 1.00 0.00 +ATOM 834 H6 ACE 137 50.421 35.824 36.224 1.00 0.00 +TER +ATOM 835 N1 ACE 138 25.753 13.040 50.618 1.00 0.00 +ATOM 836 C2 ACE 138 26.659 12.721 50.049 1.00 0.00 +ATOM 837 C3 ACE 138 27.899 12.316 49.450 1.00 0.00 +ATOM 838 H4 ACE 138 28.312 11.484 49.915 1.00 0.00 +ATOM 839 H5 ACE 138 27.774 11.998 48.418 1.00 0.00 +ATOM 840 H6 ACE 138 28.590 13.166 49.497 1.00 0.00 +TER +ATOM 841 N1 ACE 139 44.775 7.366 19.791 1.00 0.00 +ATOM 842 C2 ACE 139 43.898 6.866 20.269 1.00 0.00 +ATOM 843 C3 ACE 139 42.871 6.134 20.954 1.00 0.00 +ATOM 844 H4 ACE 139 43.013 6.119 21.982 1.00 0.00 +ATOM 845 H5 ACE 139 41.891 6.588 20.836 1.00 0.00 +ATOM 846 H6 ACE 139 42.860 5.113 20.552 1.00 0.00 +TER +ATOM 847 N1 ACE 140 8.366 48.939 2.173 1.00 0.00 +ATOM 848 C2 ACE 140 8.312 50.048 2.284 1.00 0.00 +ATOM 849 C3 ACE 140 8.191 51.450 2.569 1.00 0.00 +ATOM 850 H4 ACE 140 8.706 51.726 3.427 1.00 0.00 +ATOM 851 H5 ACE 140 8.634 52.069 1.792 1.00 0.00 +ATOM 852 H6 ACE 140 7.124 51.683 2.668 1.00 0.00 +TER +ATOM 853 N1 ACE 141 27.068 16.968 17.300 1.00 0.00 +ATOM 854 C2 ACE 141 28.167 17.015 17.488 1.00 0.00 +ATOM 855 C3 ACE 141 29.578 17.212 17.664 1.00 0.00 +ATOM 856 H4 ACE 141 29.796 18.095 18.164 1.00 0.00 +ATOM 857 H5 ACE 141 30.027 16.444 18.289 1.00 0.00 +ATOM 858 H6 ACE 141 30.046 17.205 16.672 1.00 0.00 +TER +ATOM 859 N1 ACE 142 25.119 14.459 37.044 1.00 0.00 +ATOM 860 C2 ACE 142 24.753 14.919 37.994 1.00 0.00 +ATOM 861 C3 ACE 142 24.319 15.645 39.153 1.00 0.00 +ATOM 862 H4 ACE 142 23.617 16.376 38.924 1.00 0.00 +ATOM 863 H5 ACE 142 23.804 15.010 39.869 1.00 0.00 +ATOM 864 H6 ACE 142 25.203 16.094 39.621 1.00 0.00 +TER +ATOM 865 N1 ACE 143 48.636 12.099 50.801 1.00 0.00 +ATOM 866 C2 ACE 143 49.628 11.625 50.992 1.00 0.00 +ATOM 867 C3 ACE 143 50.843 10.885 51.186 1.00 0.00 +ATOM 868 H4 ACE 143 51.154 10.399 50.323 1.00 0.00 +ATOM 869 H5 ACE 143 51.683 11.529 51.436 1.00 0.00 +ATOM 870 H6 ACE 143 50.673 10.164 51.995 1.00 0.00 +TER +ATOM 871 N1 ACE 144 21.141 20.147 35.960 1.00 0.00 +ATOM 872 C2 ACE 144 21.575 21.127 35.647 1.00 0.00 +ATOM 873 C3 ACE 144 22.239 22.307 35.171 1.00 0.00 +ATOM 874 H4 ACE 144 22.344 22.313 34.138 1.00 0.00 +ATOM 875 H5 ACE 144 21.672 23.211 35.378 1.00 0.00 +ATOM 876 H6 ACE 144 23.220 22.362 35.658 1.00 0.00 +TER +ATOM 877 N1 ACE 145 29.266 50.212 53.146 1.00 0.00 +ATOM 878 C2 ACE 145 28.779 50.051 52.154 1.00 0.00 +ATOM 879 C3 ACE 145 28.020 49.862 50.951 1.00 0.00 +ATOM 880 H4 ACE 145 27.368 50.648 50.766 1.00 0.00 +ATOM 881 H5 ACE 145 28.650 49.836 50.064 1.00 0.00 +ATOM 882 H6 ACE 145 27.469 48.918 51.043 1.00 0.00 +TER +ATOM 883 N1 ACE 146 34.373 42.511 20.397 1.00 0.00 +ATOM 884 C2 ACE 146 34.150 43.591 20.568 1.00 0.00 +ATOM 885 C3 ACE 146 33.716 44.939 20.799 1.00 0.00 +ATOM 886 H4 ACE 146 33.158 45.033 21.669 1.00 0.00 +ATOM 887 H5 ACE 146 34.550 45.621 20.953 1.00 0.00 +ATOM 888 H6 ACE 146 33.130 45.259 19.929 1.00 0.00 +TER +ATOM 889 N1 ACE 147 21.226 19.739 47.973 1.00 0.00 +ATOM 890 C2 ACE 147 20.947 20.040 49.011 1.00 0.00 +ATOM 891 C3 ACE 147 20.471 20.502 50.283 1.00 0.00 +ATOM 892 H4 ACE 147 19.476 20.256 50.448 1.00 0.00 +ATOM 893 H5 ACE 147 20.993 20.035 51.115 1.00 0.00 +ATOM 894 H6 ACE 147 20.610 21.590 50.321 1.00 0.00 +TER +ATOM 895 N1 ACE 148 6.263 27.982 33.565 1.00 0.00 +ATOM 896 C2 ACE 148 6.848 28.811 34.030 1.00 0.00 +ATOM 897 C3 ACE 148 7.469 29.926 34.687 1.00 0.00 +ATOM 898 H4 ACE 148 7.259 29.956 35.703 1.00 0.00 +ATOM 899 H5 ACE 148 8.555 29.876 34.649 1.00 0.00 +ATOM 900 H6 ACE 148 7.122 30.843 34.195 1.00 0.00 +TER +ATOM 901 N1 ACE 149 28.333 19.828 45.953 1.00 0.00 +ATOM 902 C2 ACE 149 28.920 20.776 45.901 1.00 0.00 +ATOM 903 C3 ACE 149 29.756 21.942 45.952 1.00 0.00 +ATOM 904 H4 ACE 149 30.767 21.708 45.913 1.00 0.00 +ATOM 905 H5 ACE 149 29.609 22.594 45.094 1.00 0.00 +ATOM 906 H6 ACE 149 29.521 22.485 46.876 1.00 0.00 +TER +ATOM 907 N1 ACE 150 23.166 37.439 32.963 1.00 0.00 +ATOM 908 C2 ACE 150 22.678 37.169 33.930 1.00 0.00 +ATOM 909 C3 ACE 150 21.928 36.896 35.123 1.00 0.00 +ATOM 910 H4 ACE 150 21.017 36.438 34.923 1.00 0.00 +ATOM 911 H5 ACE 150 22.434 36.189 35.776 1.00 0.00 +ATOM 912 H6 ACE 150 21.774 37.846 35.649 1.00 0.00 +TER +ATOM 913 N1 ACE 151 30.752 34.245 35.564 1.00 0.00 +ATOM 914 C2 ACE 151 31.314 34.173 36.526 1.00 0.00 +ATOM 915 C3 ACE 151 31.903 34.055 37.830 1.00 0.00 +ATOM 916 H4 ACE 151 31.656 33.161 38.297 1.00 0.00 +ATOM 917 H5 ACE 151 32.989 34.034 37.792 1.00 0.00 +ATOM 918 H6 ACE 151 31.567 34.909 38.431 1.00 0.00 +TER +ATOM 919 N1 ACE 152 38.743 14.022 47.773 1.00 0.00 +ATOM 920 C2 ACE 152 39.599 14.691 47.516 1.00 0.00 +ATOM 921 C3 ACE 152 40.596 15.649 47.132 1.00 0.00 +ATOM 922 H4 ACE 152 40.421 16.589 47.539 1.00 0.00 +ATOM 923 H5 ACE 152 41.584 15.388 47.503 1.00 0.00 +ATOM 924 H6 ACE 152 40.610 15.701 46.036 1.00 0.00 +TER +ATOM 925 N1 ACE 153 38.236 10.053 13.652 1.00 0.00 +ATOM 926 C2 ACE 153 38.515 9.444 12.758 1.00 0.00 +ATOM 927 C3 ACE 153 38.787 8.551 11.668 1.00 0.00 +ATOM 928 H4 ACE 153 37.920 8.198 11.219 1.00 0.00 +ATOM 929 H5 ACE 153 39.317 9.041 10.855 1.00 0.00 +ATOM 930 H6 ACE 153 39.387 7.719 12.056 1.00 0.00 +TER +ATOM 931 N1 ACE 154 33.663 7.173 53.342 1.00 0.00 +ATOM 932 C2 ACE 154 34.730 7.114 53.020 1.00 0.00 +ATOM 933 C3 ACE 154 36.054 6.952 52.491 1.00 0.00 +ATOM 934 H4 ACE 154 36.119 7.227 51.492 1.00 0.00 +ATOM 935 H5 ACE 154 36.778 7.599 52.983 1.00 0.00 +ATOM 936 H6 ACE 154 36.344 5.902 52.622 1.00 0.00 +TER +ATOM 937 N1 ACE 155 30.143 50.400 19.590 1.00 0.00 +ATOM 938 C2 ACE 155 29.300 50.221 20.299 1.00 0.00 +ATOM 939 C3 ACE 155 28.281 49.859 21.243 1.00 0.00 +ATOM 940 H4 ACE 155 28.671 49.612 22.173 1.00 0.00 +ATOM 941 H5 ACE 155 27.604 50.682 21.458 1.00 0.00 +ATOM 942 H6 ACE 155 27.719 49.014 20.825 1.00 0.00 +TER +ATOM 943 N1 ACE 156 17.884 37.822 49.736 1.00 0.00 +ATOM 944 C2 ACE 156 18.012 37.694 48.634 1.00 0.00 +ATOM 945 C3 ACE 156 18.028 37.492 47.213 1.00 0.00 +ATOM 946 H4 ACE 156 17.305 38.054 46.724 1.00 0.00 +ATOM 947 H5 ACE 156 18.960 37.821 46.760 1.00 0.00 +ATOM 948 H6 ACE 156 17.878 36.422 47.023 1.00 0.00 +TER +ATOM 949 N1 ACE 157 36.010 43.482 6.837 1.00 0.00 +ATOM 950 C2 ACE 157 36.917 42.844 6.962 1.00 0.00 +ATOM 951 C3 ACE 157 38.156 42.123 7.034 1.00 0.00 +ATOM 952 H4 ACE 157 38.943 42.718 7.357 1.00 0.00 +ATOM 953 H5 ACE 157 38.125 41.318 7.765 1.00 0.00 +ATOM 954 H6 ACE 157 38.366 41.713 6.038 1.00 0.00 +TER +ATOM 955 N1 ACE 158 11.556 49.920 35.928 1.00 0.00 +ATOM 956 C2 ACE 158 11.989 50.795 36.471 1.00 0.00 +ATOM 957 C3 ACE 158 12.483 52.006 37.060 1.00 0.00 +ATOM 958 H4 ACE 158 11.729 52.699 37.236 1.00 0.00 +ATOM 959 H5 ACE 158 12.916 51.841 38.044 1.00 0.00 +ATOM 960 H6 ACE 158 13.240 52.425 36.386 1.00 0.00 +TER +ATOM 961 N1 ACE 159 38.473 36.877 34.638 1.00 0.00 +ATOM 962 C2 ACE 159 37.707 37.687 34.585 1.00 0.00 +ATOM 963 C3 ACE 159 36.624 38.622 34.473 1.00 0.00 +ATOM 964 H4 ACE 159 35.793 38.335 35.026 1.00 0.00 +ATOM 965 H5 ACE 159 36.878 39.599 34.877 1.00 0.00 +ATOM 966 H6 ACE 159 36.366 38.713 33.411 1.00 0.00 +TER +ATOM 967 N1 ACE 160 44.670 50.456 5.675 1.00 0.00 +ATOM 968 C2 ACE 160 44.995 51.192 4.901 1.00 0.00 +ATOM 969 C3 ACE 160 45.288 52.100 3.829 1.00 0.00 +ATOM 970 H4 ACE 160 44.504 52.753 3.637 1.00 0.00 +ATOM 971 H5 ACE 160 46.121 52.758 4.060 1.00 0.00 +ATOM 972 H6 ACE 160 45.520 51.505 2.937 1.00 0.00 +TER +ATOM 973 N1 ACE 161 27.791 9.756 48.386 1.00 0.00 +ATOM 974 C2 ACE 161 27.136 8.935 48.763 1.00 0.00 +ATOM 975 C3 ACE 161 26.318 7.934 49.387 1.00 0.00 +ATOM 976 H4 ACE 161 25.575 8.344 49.985 1.00 0.00 +ATOM 977 H5 ACE 161 25.767 7.340 48.662 1.00 0.00 +ATOM 978 H6 ACE 161 26.974 7.283 49.979 1.00 0.00 +TER +ATOM 979 N1 ACE 162 0.612 28.532 15.734 1.00 0.00 +ATOM 980 C2 ACE 162 0.810 28.368 16.821 1.00 0.00 +ATOM 981 C3 ACE 162 1.208 28.201 18.190 1.00 0.00 +ATOM 982 H4 ACE 162 1.638 29.060 18.585 1.00 0.00 +ATOM 983 H5 ACE 162 0.362 28.011 18.846 1.00 0.00 +ATOM 984 H6 ACE 162 1.912 27.361 18.236 1.00 0.00 +TER +ATOM 985 N1 ACE 163 7.096 21.518 3.499 1.00 0.00 +ATOM 986 C2 ACE 163 6.407 22.362 3.259 1.00 0.00 +ATOM 987 C3 ACE 163 5.417 23.377 3.037 1.00 0.00 +ATOM 988 H4 ACE 163 5.035 23.761 3.923 1.00 0.00 +ATOM 989 H5 ACE 163 5.825 24.250 2.533 1.00 0.00 +ATOM 990 H6 ACE 163 4.614 22.939 2.431 1.00 0.00 +TER +ATOM 991 N1 ACE 164 5.612 42.528 35.284 1.00 0.00 +ATOM 992 C2 ACE 164 5.858 43.617 35.323 1.00 0.00 +ATOM 993 C3 ACE 164 6.259 44.984 35.496 1.00 0.00 +ATOM 994 H4 ACE 164 7.291 45.094 35.533 1.00 0.00 +ATOM 995 H5 ACE 164 5.963 45.610 34.658 1.00 0.00 +ATOM 996 H6 ACE 164 5.799 45.356 36.420 1.00 0.00 +TER +ATOM 997 N1 ACE 165 27.949 39.775 10.186 1.00 0.00 +ATOM 998 C2 ACE 165 28.965 39.680 10.639 1.00 0.00 +ATOM 999 C3 ACE 165 30.252 39.698 11.274 1.00 0.00 +ATOM 1000 H4 ACE 165 30.193 39.933 12.284 1.00 0.00 +ATOM 1001 H5 ACE 165 30.732 38.723 11.264 1.00 0.00 +ATOM 1002 H6 ACE 165 30.879 40.428 10.746 1.00 0.00 +TER +ATOM 1003 N1 ACE 166 21.851 45.672 0.424 1.00 0.00 +ATOM 1004 C2 ACE 166 21.922 44.821 1.143 1.00 0.00 +ATOM 1005 C3 ACE 166 22.026 43.832 2.178 1.00 0.00 +ATOM 1006 H4 ACE 166 21.327 43.971 2.933 1.00 0.00 +ATOM 1007 H5 ACE 166 21.815 42.829 1.813 1.00 0.00 +ATOM 1008 H6 ACE 166 23.045 43.874 2.583 1.00 0.00 +TER +ATOM 1009 N1 ACE 167 40.744 49.422 9.120 1.00 0.00 +ATOM 1010 C2 ACE 167 40.925 49.704 8.055 1.00 0.00 +ATOM 1011 C3 ACE 167 41.079 49.942 6.649 1.00 0.00 +ATOM 1012 H4 ACE 167 40.170 49.958 6.147 1.00 0.00 +ATOM 1013 H5 ACE 167 41.506 50.919 6.439 1.00 0.00 +ATOM 1014 H6 ACE 167 41.728 49.156 6.243 1.00 0.00 +TER +ATOM 1015 N1 ACE 168 4.986 48.904 7.352 1.00 0.00 +ATOM 1016 C2 ACE 168 5.886 49.176 6.749 1.00 0.00 +ATOM 1017 C3 ACE 168 7.087 49.607 6.093 1.00 0.00 +ATOM 1018 H4 ACE 168 7.939 49.399 6.649 1.00 0.00 +ATOM 1019 H5 ACE 168 7.257 49.084 5.156 1.00 0.00 +ATOM 1020 H6 ACE 168 7.001 50.685 5.908 1.00 0.00 +TER +ATOM 1021 N1 ACE 169 49.146 12.727 8.190 1.00 0.00 +ATOM 1022 C2 ACE 169 48.236 13.005 8.773 1.00 0.00 +ATOM 1023 C3 ACE 169 47.039 13.214 9.538 1.00 0.00 +ATOM 1024 H4 ACE 169 47.056 12.712 10.446 1.00 0.00 +ATOM 1025 H5 ACE 169 46.906 14.255 9.821 1.00 0.00 +ATOM 1026 H6 ACE 169 46.188 12.882 8.930 1.00 0.00 +TER +ATOM 1027 N1 ACE 170 24.748 12.362 40.572 1.00 0.00 +ATOM 1028 C2 ACE 170 24.511 11.382 40.091 1.00 0.00 +ATOM 1029 C3 ACE 170 24.085 10.191 39.414 1.00 0.00 +ATOM 1030 H4 ACE 170 23.943 10.342 38.396 1.00 0.00 +ATOM 1031 H5 ACE 170 24.832 9.402 39.455 1.00 0.00 +ATOM 1032 H6 ACE 170 23.156 9.849 39.886 1.00 0.00 +TER +ATOM 1033 N1 ACE 171 22.496 20.984 52.620 1.00 0.00 +ATOM 1034 C2 ACE 171 22.363 21.892 51.985 1.00 0.00 +ATOM 1035 C3 ACE 171 22.338 23.046 51.133 1.00 0.00 +ATOM 1036 H4 ACE 171 22.678 22.839 50.174 1.00 0.00 +ATOM 1037 H5 ACE 171 21.330 23.421 50.973 1.00 0.00 +ATOM 1038 H6 ACE 171 22.955 23.824 51.600 1.00 0.00 +TER +ATOM 1039 N1 ACE 172 47.072 10.665 9.461 1.00 0.00 +ATOM 1040 C2 ACE 172 46.531 9.798 9.012 1.00 0.00 +ATOM 1041 C3 ACE 172 45.766 8.784 8.344 1.00 0.00 +ATOM 1042 H4 ACE 172 45.884 8.812 7.313 1.00 0.00 +ATOM 1043 H5 ACE 172 46.085 7.781 8.613 1.00 0.00 +ATOM 1044 H6 ACE 172 44.712 8.924 8.614 1.00 0.00 +TER +ATOM 1045 N1 ACE 173 46.553 47.097 7.152 1.00 0.00 +ATOM 1046 C2 ACE 173 46.943 46.570 6.248 1.00 0.00 +ATOM 1047 C3 ACE 173 47.313 45.818 5.083 1.00 0.00 +ATOM 1048 H4 ACE 173 46.617 45.906 4.317 1.00 0.00 +ATOM 1049 H5 ACE 173 48.236 46.178 4.634 1.00 0.00 +ATOM 1050 H6 ACE 173 47.428 44.769 5.381 1.00 0.00 +TER +ATOM 1051 N1 ACE 174 3.362 39.194 24.114 1.00 0.00 +ATOM 1052 C2 ACE 174 4.276 39.546 23.577 1.00 0.00 +ATOM 1053 C3 ACE 174 5.372 40.123 22.852 1.00 0.00 +ATOM 1054 H4 ACE 174 5.615 41.074 23.191 1.00 0.00 +ATOM 1055 H5 ACE 174 6.294 39.560 22.979 1.00 0.00 +ATOM 1056 H6 ACE 174 5.096 40.151 21.790 1.00 0.00 +TER +ATOM 1057 N1 ACE 175 39.918 23.562 45.758 1.00 0.00 +ATOM 1058 C2 ACE 175 39.582 23.677 46.817 1.00 0.00 +ATOM 1059 C3 ACE 175 39.167 23.674 48.191 1.00 0.00 +ATOM 1060 H4 ACE 175 39.863 23.223 48.815 1.00 0.00 +ATOM 1061 H5 ACE 175 39.071 24.678 48.596 1.00 0.00 +ATOM 1062 H6 ACE 175 38.202 23.154 48.250 1.00 0.00 +TER +ATOM 1063 N1 ACE 176 29.365 8.114 5.991 1.00 0.00 +ATOM 1064 C2 ACE 176 28.330 8.531 5.951 1.00 0.00 +ATOM 1065 C3 ACE 176 27.061 9.191 5.838 1.00 0.00 +ATOM 1066 H4 ACE 176 26.865 9.511 4.870 1.00 0.00 +ATOM 1067 H5 ACE 176 26.229 8.529 6.064 1.00 0.00 +ATOM 1068 H6 ACE 176 27.060 10.041 6.532 1.00 0.00 +TER +ATOM 1069 N1 ACE 177 41.482 23.611 38.264 1.00 0.00 +ATOM 1070 C2 ACE 177 42.456 24.076 37.978 1.00 0.00 +ATOM 1071 C3 ACE 177 43.755 24.642 37.751 1.00 0.00 +ATOM 1072 H4 ACE 177 44.522 23.975 37.966 1.00 0.00 +ATOM 1073 H5 ACE 177 43.920 24.894 36.706 1.00 0.00 +ATOM 1074 H6 ACE 177 43.844 25.543 38.370 1.00 0.00 +TER +ATOM 1075 N1 ACE 178 44.227 34.701 20.197 1.00 0.00 +ATOM 1076 C2 ACE 178 44.596 33.653 20.085 1.00 0.00 +ATOM 1077 C3 ACE 178 45.096 32.308 20.091 1.00 0.00 +ATOM 1078 H4 ACE 178 44.596 31.701 20.769 1.00 0.00 +ATOM 1079 H5 ACE 178 44.946 31.807 19.138 1.00 0.00 +ATOM 1080 H6 ACE 178 46.167 32.347 20.327 1.00 0.00 +TER +ATOM 1081 N1 ACE 179 1.401 53.196 11.980 1.00 0.00 +ATOM 1082 C2 ACE 179 1.160 53.003 13.053 1.00 0.00 +ATOM 1083 C3 ACE 179 0.965 52.849 14.466 1.00 0.00 +ATOM 1084 H4 ACE 179 0.845 53.759 14.952 1.00 0.00 +ATOM 1085 H5 ACE 179 0.050 52.310 14.701 1.00 0.00 +ATOM 1086 H6 ACE 179 1.829 52.308 14.870 1.00 0.00 +TER +ATOM 1087 N1 ACE 180 35.387 5.015 15.428 1.00 0.00 +ATOM 1088 C2 ACE 180 35.479 3.904 15.373 1.00 0.00 +ATOM 1089 C3 ACE 180 35.716 2.498 15.210 1.00 0.00 +ATOM 1090 H4 ACE 180 36.691 2.230 15.445 1.00 0.00 +ATOM 1091 H5 ACE 180 35.113 1.896 15.886 1.00 0.00 +ATOM 1092 H6 ACE 180 35.484 2.235 14.170 1.00 0.00 +TER +ATOM 1093 N1 ACE 181 10.262 42.130 20.929 1.00 0.00 +ATOM 1094 C2 ACE 181 9.471 42.269 20.154 1.00 0.00 +ATOM 1095 C3 ACE 181 8.454 42.297 19.142 1.00 0.00 +ATOM 1096 H4 ACE 181 7.643 41.693 19.377 1.00 0.00 +ATOM 1097 H5 ACE 181 8.014 43.285 19.024 1.00 0.00 +ATOM 1098 H6 ACE 181 8.910 41.978 18.196 1.00 0.00 +TER +ATOM 1099 N1 ACE 182 51.315 47.712 22.999 1.00 0.00 +ATOM 1100 C2 ACE 182 51.467 47.268 24.012 1.00 0.00 +ATOM 1101 C3 ACE 182 51.749 46.593 25.247 1.00 0.00 +ATOM 1102 H4 ACE 182 52.767 46.485 25.417 1.00 0.00 +ATOM 1103 H5 ACE 182 51.401 47.151 26.113 1.00 0.00 +ATOM 1104 H6 ACE 182 51.258 45.612 25.215 1.00 0.00 +TER +ATOM 1105 N1 ACE 183 48.670 1.291 14.139 1.00 0.00 +ATOM 1106 C2 ACE 183 49.656 1.109 13.648 1.00 0.00 +ATOM 1107 C3 ACE 183 50.981 0.977 13.113 1.00 0.00 +ATOM 1108 H4 ACE 183 51.681 0.739 13.842 1.00 0.00 +ATOM 1109 H5 ACE 183 51.060 0.158 12.403 1.00 0.00 +ATOM 1110 H6 ACE 183 51.243 1.923 12.622 1.00 0.00 +TER +ATOM 1111 N1 ACE 184 24.956 27.701 15.980 1.00 0.00 +ATOM 1112 C2 ACE 184 24.114 27.134 16.443 1.00 0.00 +ATOM 1113 C3 ACE 184 23.136 26.308 17.092 1.00 0.00 +ATOM 1114 H4 ACE 184 23.342 26.166 18.100 1.00 0.00 +ATOM 1115 H5 ACE 184 22.147 26.761 17.093 1.00 0.00 +ATOM 1116 H6 ACE 184 23.104 25.346 16.566 1.00 0.00 +TER +ATOM 1117 N1 ACE 185 0.736 6.572 2.576 1.00 0.00 +ATOM 1118 C2 ACE 185 0.760 5.554 3.034 1.00 0.00 +ATOM 1119 C3 ACE 185 0.928 4.283 3.678 1.00 0.00 +ATOM 1120 H4 ACE 185 1.137 4.375 4.691 1.00 0.00 +ATOM 1121 H5 ACE 185 0.020 3.685 3.656 1.00 0.00 +ATOM 1122 H6 ACE 185 1.737 3.749 3.164 1.00 0.00 +TER +ATOM 1123 N1 ACE 186 12.529 39.494 34.347 1.00 0.00 +ATOM 1124 C2 ACE 186 13.457 40.113 34.395 1.00 0.00 +ATOM 1125 C3 ACE 186 14.646 40.889 34.607 1.00 0.00 +ATOM 1126 H4 ACE 186 15.366 40.371 35.148 1.00 0.00 +ATOM 1127 H5 ACE 186 15.150 41.136 33.676 1.00 0.00 +ATOM 1128 H6 ACE 186 14.359 41.809 35.131 1.00 0.00 +TER +ATOM 1129 N1 ACE 187 16.977 49.127 36.893 1.00 0.00 +ATOM 1130 C2 ACE 187 16.080 48.550 37.222 1.00 0.00 +ATOM 1131 C3 ACE 187 15.021 47.730 37.736 1.00 0.00 +ATOM 1132 H4 ACE 187 14.964 47.759 38.773 1.00 0.00 +ATOM 1133 H5 ACE 187 14.040 48.073 37.415 1.00 0.00 +ATOM 1134 H6 ACE 187 15.189 46.703 37.388 1.00 0.00 +TER +ATOM 1135 N1 ACE 188 38.887 24.077 30.461 1.00 0.00 +ATOM 1136 C2 ACE 188 38.020 24.499 29.897 1.00 0.00 +ATOM 1137 C3 ACE 188 36.869 25.113 29.300 1.00 0.00 +ATOM 1138 H4 ACE 188 36.872 26.146 29.403 1.00 0.00 +ATOM 1139 H5 ACE 188 36.830 24.962 28.224 1.00 0.00 +ATOM 1140 H6 ACE 188 35.975 24.682 29.769 1.00 0.00 +TER +ATOM 1141 N1 ACE 189 25.941 43.439 17.173 1.00 0.00 +ATOM 1142 C2 ACE 189 24.949 43.747 17.581 1.00 0.00 +ATOM 1143 C3 ACE 189 23.716 44.287 18.081 1.00 0.00 +ATOM 1144 H4 ACE 189 23.255 44.921 17.400 1.00 0.00 +ATOM 1145 H5 ACE 189 22.971 43.517 18.262 1.00 0.00 +ATOM 1146 H6 ACE 189 23.935 44.820 19.015 1.00 0.00 +TER +ATOM 1147 N1 ACE 190 31.436 43.579 51.556 1.00 0.00 +ATOM 1148 C2 ACE 190 31.416 42.808 50.749 1.00 0.00 +ATOM 1149 C3 ACE 190 31.249 41.787 49.755 1.00 0.00 +ATOM 1150 H4 ACE 190 30.415 41.947 49.158 1.00 0.00 +ATOM 1151 H5 ACE 190 32.073 41.761 49.046 1.00 0.00 +ATOM 1152 H6 ACE 190 31.173 40.822 50.272 1.00 0.00 +TER +ATOM 1153 N1 ACE 191 17.754 2.886 9.700 1.00 0.00 +ATOM 1154 C2 ACE 191 17.323 3.907 9.560 1.00 0.00 +ATOM 1155 C3 ACE 191 16.909 5.263 9.340 1.00 0.00 +ATOM 1156 H4 ACE 191 17.159 5.606 8.392 1.00 0.00 +ATOM 1157 H5 ACE 191 15.828 5.377 9.379 1.00 0.00 +ATOM 1158 H6 ACE 191 17.377 5.888 10.111 1.00 0.00 +TER +ATOM 1159 N1 ACE 192 47.887 27.799 53.303 1.00 0.00 +ATOM 1160 C2 ACE 192 48.739 28.320 52.803 1.00 0.00 +ATOM 1161 C3 ACE 192 49.839 29.080 52.282 1.00 0.00 +ATOM 1162 H4 ACE 192 50.640 29.123 52.943 1.00 0.00 +ATOM 1163 H5 ACE 192 50.267 28.630 51.389 1.00 0.00 +ATOM 1164 H6 ACE 192 49.474 30.088 52.053 1.00 0.00 +TER +ATOM 1165 N1 ACE 193 46.664 50.133 45.739 1.00 0.00 +ATOM 1166 C2 ACE 193 46.285 50.539 46.707 1.00 0.00 +ATOM 1167 C3 ACE 193 45.665 50.992 47.920 1.00 0.00 +ATOM 1168 H4 ACE 193 45.262 50.212 48.475 1.00 0.00 +ATOM 1169 H5 ACE 193 46.377 51.452 48.601 1.00 0.00 +ATOM 1170 H6 ACE 193 44.886 51.715 47.651 1.00 0.00 +TER +ATOM 1171 N1 ACE 194 1.982 43.635 31.038 1.00 0.00 +ATOM 1172 C2 ACE 194 2.926 43.255 31.498 1.00 0.00 +ATOM 1173 C3 ACE 194 4.213 42.841 31.980 1.00 0.00 +ATOM 1174 H4 ACE 194 4.846 43.644 32.159 1.00 0.00 +ATOM 1175 H5 ACE 194 4.152 42.341 32.943 1.00 0.00 +ATOM 1176 H6 ACE 194 4.650 42.164 31.235 1.00 0.00 +TER +ATOM 1177 N1 ACE 195 53.436 40.860 28.535 1.00 0.00 +ATOM 1178 C2 ACE 195 52.522 41.318 28.983 1.00 0.00 +ATOM 1179 C3 ACE 195 51.317 41.769 29.618 1.00 0.00 +ATOM 1180 H4 ACE 195 51.306 41.569 30.637 1.00 0.00 +ATOM 1181 H5 ACE 195 51.201 42.849 29.566 1.00 0.00 +ATOM 1182 H6 ACE 195 50.470 41.280 29.120 1.00 0.00 +TER +ATOM 1183 N1 ACE 196 45.615 21.843 29.455 1.00 0.00 +ATOM 1184 C2 ACE 196 45.293 22.823 29.880 1.00 0.00 +ATOM 1185 C3 ACE 196 44.772 24.007 30.503 1.00 0.00 +ATOM 1186 H4 ACE 196 44.737 23.929 31.537 1.00 0.00 +ATOM 1187 H5 ACE 196 45.403 24.876 30.331 1.00 0.00 +ATOM 1188 H6 ACE 196 43.770 24.189 30.096 1.00 0.00 +TER +ATOM 1189 N1 ACE 197 34.645 15.387 19.174 1.00 0.00 +ATOM 1190 C2 ACE 197 33.700 14.847 18.928 1.00 0.00 +ATOM 1191 C3 ACE 197 32.468 14.250 18.497 1.00 0.00 +ATOM 1192 H4 ACE 197 32.488 13.977 17.496 1.00 0.00 +ATOM 1193 H5 ACE 197 32.257 13.317 19.014 1.00 0.00 +ATOM 1194 H6 ACE 197 31.661 14.969 18.684 1.00 0.00 +TER +ATOM 1195 N1 ACE 198 15.714 50.482 53.451 1.00 0.00 +ATOM 1196 C2 ACE 198 16.307 50.948 52.627 1.00 0.00 +ATOM 1197 C3 ACE 198 17.001 51.447 51.475 1.00 0.00 +ATOM 1198 H4 ACE 198 16.355 51.722 50.710 1.00 0.00 +ATOM 1199 H5 ACE 198 17.552 52.361 51.688 1.00 0.00 +ATOM 1200 H6 ACE 198 17.692 50.667 51.133 1.00 0.00 +TER +ATOM 1201 N1 ACE 199 36.937 25.308 10.687 1.00 0.00 +ATOM 1202 C2 ACE 199 37.891 25.142 10.132 1.00 0.00 +ATOM 1203 C3 ACE 199 39.040 24.830 9.331 1.00 0.00 +ATOM 1204 H4 ACE 199 38.865 24.965 8.316 1.00 0.00 +ATOM 1205 H5 ACE 199 39.879 25.491 9.538 1.00 0.00 +ATOM 1206 H6 ACE 199 39.324 23.791 9.539 1.00 0.00 +TER +ATOM 1207 N1 ACE 200 26.081 45.881 42.953 1.00 0.00 +ATOM 1208 C2 ACE 200 26.571 44.922 43.250 1.00 0.00 +ATOM 1209 C3 ACE 200 27.329 43.770 43.647 1.00 0.00 +ATOM 1210 H4 ACE 200 27.823 43.912 44.550 1.00 0.00 +ATOM 1211 H5 ACE 200 26.699 42.904 43.832 1.00 0.00 +ATOM 1212 H6 ACE 200 28.046 43.546 42.847 1.00 0.00 +TER +ATOM 1213 N1 ACE 201 24.608 11.844 46.196 1.00 0.00 +ATOM 1214 C2 ACE 201 25.566 11.286 46.060 1.00 0.00 +ATOM 1215 C3 ACE 201 26.722 10.480 45.788 1.00 0.00 +ATOM 1216 H4 ACE 201 26.931 10.416 44.773 1.00 0.00 +ATOM 1217 H5 ACE 201 27.629 10.902 46.213 1.00 0.00 +ATOM 1218 H6 ACE 201 26.543 9.482 46.209 1.00 0.00 +TER +ATOM 1219 O WAT 202 18.957 42.901 27.427 1.00 0.00 +ATOM 1220 H WAT 202 19.361 42.214 28.157 1.00 0.00 +ATOM 1221 H1 WAT 202 19.726 43.166 26.718 1.00 0.00 +TER +ATOM 1222 O WAT 203 27.513 17.460 38.574 1.00 0.00 +ATOM 1223 H WAT 203 27.320 16.484 38.994 1.00 0.00 +ATOM 1224 H1 WAT 203 28.558 17.704 38.696 1.00 0.00 +TER +ATOM 1225 O WAT 204 33.681 5.839 6.895 1.00 0.00 +ATOM 1226 H WAT 204 34.645 5.740 7.373 1.00 0.00 +ATOM 1227 H1 WAT 204 33.804 5.789 5.823 1.00 0.00 +TER +ATOM 1228 O WAT 205 6.198 22.759 41.717 1.00 0.00 +ATOM 1229 H WAT 205 6.455 21.737 41.481 1.00 0.00 +ATOM 1230 H1 WAT 205 6.412 23.389 40.867 1.00 0.00 +TER +ATOM 1231 O WAT 206 48.054 28.773 37.625 1.00 0.00 +ATOM 1232 H WAT 206 47.365 27.982 37.366 1.00 0.00 +ATOM 1233 H1 WAT 206 48.096 28.877 38.699 1.00 0.00 +TER +ATOM 1234 O WAT 207 22.721 35.249 18.549 1.00 0.00 +ATOM 1235 H WAT 207 21.906 34.642 18.916 1.00 0.00 +ATOM 1236 H1 WAT 207 23.660 34.771 18.785 1.00 0.00 +TER +ATOM 1237 O WAT 208 32.196 22.068 3.408 1.00 0.00 +ATOM 1238 H WAT 208 32.931 21.322 3.146 1.00 0.00 +ATOM 1239 H1 WAT 208 32.035 22.726 2.567 1.00 0.00 +TER +ATOM 1240 O WAT 209 18.414 49.507 2.148 1.00 0.00 +ATOM 1241 H WAT 209 17.922 48.619 2.519 1.00 0.00 +ATOM 1242 H1 WAT 209 18.445 50.253 2.928 1.00 0.00 +TER +ATOM 1243 O WAT 210 43.621 23.229 23.805 1.00 0.00 +ATOM 1244 H WAT 210 43.040 22.456 24.286 1.00 0.00 +ATOM 1245 H1 WAT 210 44.026 22.850 22.878 1.00 0.00 +TER +ATOM 1246 O WAT 211 27.101 45.353 35.310 1.00 0.00 +ATOM 1247 H WAT 211 27.899 45.980 34.941 1.00 0.00 +ATOM 1248 H1 WAT 211 26.254 45.968 35.576 1.00 0.00 +TER +ATOM 1249 O WAT 212 7.544 35.303 30.545 1.00 0.00 +ATOM 1250 H WAT 212 8.414 35.774 30.976 1.00 0.00 +ATOM 1251 H1 WAT 212 6.660 35.623 31.077 1.00 0.00 +TER +ATOM 1252 O WAT 213 40.433 2.282 9.357 1.00 0.00 +ATOM 1253 H WAT 213 41.315 1.675 9.498 1.00 0.00 +ATOM 1254 H1 WAT 213 39.787 2.184 10.217 1.00 0.00 +TER +ATOM 1255 O WAT 214 33.508 25.026 49.129 1.00 0.00 +ATOM 1256 H WAT 214 32.476 25.170 49.414 1.00 0.00 +ATOM 1257 H1 WAT 214 34.147 25.235 49.974 1.00 0.00 +TER +ATOM 1258 O WAT 215 25.054 19.289 46.089 1.00 0.00 +ATOM 1259 H WAT 215 25.434 18.493 46.713 1.00 0.00 +ATOM 1260 H1 WAT 215 24.036 19.513 46.372 1.00 0.00 +TER +ATOM 1261 O WAT 216 9.973 50.325 39.890 1.00 0.00 +ATOM 1262 H WAT 216 10.119 51.197 39.269 1.00 0.00 +ATOM 1263 H1 WAT 216 10.905 50.065 40.369 1.00 0.00 +TER +ATOM 1264 O WAT 217 6.822 38.210 5.911 1.00 0.00 +ATOM 1265 H WAT 217 7.476 39.010 5.594 1.00 0.00 +ATOM 1266 H1 WAT 217 6.905 37.382 5.223 1.00 0.00 +TER +ATOM 1267 O WAT 218 15.472 11.179 29.293 1.00 0.00 +ATOM 1268 H WAT 218 16.096 12.020 29.558 1.00 0.00 +ATOM 1269 H1 WAT 218 15.438 10.481 30.116 1.00 0.00 +TER +ATOM 1270 O WAT 219 6.035 50.108 17.175 1.00 0.00 +ATOM 1271 H WAT 219 6.124 50.433 18.201 1.00 0.00 +ATOM 1272 H1 WAT 219 6.299 49.063 17.104 1.00 0.00 +TER +ATOM 1273 O WAT 220 2.336 6.419 52.355 1.00 0.00 +ATOM 1274 H WAT 220 3.219 5.849 52.605 1.00 0.00 +ATOM 1275 H1 WAT 220 1.982 6.937 53.234 1.00 0.00 +TER +ATOM 1276 O WAT 221 27.455 36.926 37.793 1.00 0.00 +ATOM 1277 H WAT 221 28.223 36.180 37.933 1.00 0.00 +ATOM 1278 H1 WAT 221 26.673 36.524 37.166 1.00 0.00 +TER +ATOM 1279 O WAT 222 33.423 51.206 7.709 1.00 0.00 +ATOM 1280 H WAT 222 32.661 51.821 8.166 1.00 0.00 +ATOM 1281 H1 WAT 222 34.042 51.817 7.068 1.00 0.00 +TER +ATOM 1282 O WAT 223 13.000 24.069 24.432 1.00 0.00 +ATOM 1283 H WAT 223 13.695 23.243 24.478 1.00 0.00 +ATOM 1284 H1 WAT 223 12.001 23.710 24.631 1.00 0.00 +TER +ATOM 1285 O WAT 224 1.870 47.734 19.197 1.00 0.00 +ATOM 1286 H WAT 224 1.255 47.702 18.310 1.00 0.00 +ATOM 1287 H1 WAT 224 2.058 46.728 19.542 1.00 0.00 +TER +ATOM 1288 O WAT 225 39.342 8.545 37.283 1.00 0.00 +ATOM 1289 H WAT 225 38.986 7.992 36.426 1.00 0.00 +ATOM 1290 H1 WAT 225 38.511 8.782 37.930 1.00 0.00 +TER +ATOM 1291 O WAT 226 21.621 9.676 37.759 1.00 0.00 +ATOM 1292 H WAT 226 22.245 9.148 37.053 1.00 0.00 +ATOM 1293 H1 WAT 226 21.490 9.073 38.645 1.00 0.00 +TER +ATOM 1294 O WAT 227 20.257 42.249 38.693 1.00 0.00 +ATOM 1295 H WAT 227 19.658 41.395 38.414 1.00 0.00 +ATOM 1296 H1 WAT 227 20.867 42.550 37.856 1.00 0.00 +TER +ATOM 1297 O WAT 228 19.856 2.876 25.879 1.00 0.00 +ATOM 1298 H WAT 228 19.280 2.588 26.746 1.00 0.00 +ATOM 1299 H1 WAT 228 20.790 3.315 26.197 1.00 0.00 +TER +ATOM 1300 O WAT 229 14.609 7.777 31.322 1.00 0.00 +ATOM 1301 H WAT 229 14.571 6.727 31.074 1.00 0.00 +ATOM 1302 H1 WAT 229 14.918 8.341 30.455 1.00 0.00 +TER +ATOM 1303 O WAT 230 27.915 31.270 1.857 1.00 0.00 +ATOM 1304 H WAT 230 27.030 31.344 2.472 1.00 0.00 +ATOM 1305 H1 WAT 230 27.799 30.456 1.157 1.00 0.00 +TER +ATOM 1306 O WAT 231 19.421 13.984 44.349 1.00 0.00 +ATOM 1307 H WAT 231 19.101 14.972 44.051 1.00 0.00 +ATOM 1308 H1 WAT 231 19.829 14.024 45.348 1.00 0.00 +TER +ATOM 1309 O WAT 232 21.426 9.648 52.281 1.00 0.00 +ATOM 1310 H WAT 232 20.348 9.710 52.259 1.00 0.00 +ATOM 1311 H1 WAT 232 21.769 9.691 53.304 1.00 0.00 +TER +ATOM 1312 O WAT 233 34.228 45.264 44.091 1.00 0.00 +ATOM 1313 H WAT 233 33.265 44.907 44.427 1.00 0.00 +ATOM 1314 H1 WAT 233 34.439 46.217 44.551 1.00 0.00 +TER +ATOM 1315 O WAT 234 7.100 6.580 4.429 1.00 0.00 +ATOM 1316 H WAT 234 7.527 7.528 4.722 1.00 0.00 +ATOM 1317 H1 WAT 234 7.103 5.908 5.273 1.00 0.00 +TER +ATOM 1318 O WAT 235 38.840 41.634 18.580 1.00 0.00 +ATOM 1319 H WAT 235 37.815 41.443 18.296 1.00 0.00 +ATOM 1320 H1 WAT 235 38.963 41.440 19.635 1.00 0.00 +TER +ATOM 1321 O WAT 236 17.237 27.972 50.522 1.00 0.00 +ATOM 1322 H WAT 236 17.234 29.009 50.219 1.00 0.00 +ATOM 1323 H1 WAT 236 16.976 27.350 49.678 1.00 0.00 +TER +ATOM 1324 O WAT 237 11.116 48.550 3.324 1.00 0.00 +ATOM 1325 H WAT 237 11.170 47.711 2.646 1.00 0.00 +ATOM 1326 H1 WAT 237 10.245 48.450 3.954 1.00 0.00 +TER +ATOM 1327 O WAT 238 26.978 49.196 26.309 1.00 0.00 +ATOM 1328 H WAT 238 27.266 48.176 26.105 1.00 0.00 +ATOM 1329 H1 WAT 238 27.126 49.796 25.424 1.00 0.00 +TER +ATOM 1330 O WAT 239 1.559 16.807 38.295 1.00 0.00 +ATOM 1331 H WAT 239 2.517 17.075 37.875 1.00 0.00 +ATOM 1332 H1 WAT 239 1.661 15.903 38.878 1.00 0.00 +TER +ATOM 1333 O WAT 240 7.842 49.532 46.037 1.00 0.00 +ATOM 1334 H WAT 240 6.969 50.146 46.202 1.00 0.00 +ATOM 1335 H1 WAT 240 8.285 49.785 45.085 1.00 0.00 +TER +ATOM 1336 O WAT 241 18.395 32.411 42.608 1.00 0.00 +ATOM 1337 H WAT 241 17.509 31.796 42.657 1.00 0.00 +ATOM 1338 H1 WAT 241 18.787 32.559 43.603 1.00 0.00 +TER +ATOM 1339 O WAT 242 1.595 9.611 24.706 1.00 0.00 +ATOM 1340 H WAT 242 2.035 8.641 24.885 1.00 0.00 +ATOM 1341 H1 WAT 242 0.542 9.495 24.498 1.00 0.00 +TER +ATOM 1342 O WAT 243 32.261 50.494 31.145 1.00 0.00 +ATOM 1343 H WAT 243 31.991 49.678 31.800 1.00 0.00 +ATOM 1344 H1 WAT 243 33.116 51.014 31.551 1.00 0.00 +TER +ATOM 1345 O WAT 244 42.199 13.186 44.202 1.00 0.00 +ATOM 1346 H WAT 244 42.612 14.129 43.872 1.00 0.00 +ATOM 1347 H1 WAT 244 41.273 13.363 44.727 1.00 0.00 +TER +ATOM 1348 O WAT 245 5.796 29.197 17.940 1.00 0.00 +ATOM 1349 H WAT 245 6.820 29.534 17.872 1.00 0.00 +ATOM 1350 H1 WAT 245 5.250 29.528 17.070 1.00 0.00 +TER +ATOM 1351 O WAT 246 1.962 34.080 49.544 1.00 0.00 +ATOM 1352 H WAT 246 1.167 33.358 49.661 1.00 0.00 +ATOM 1353 H1 WAT 246 2.263 34.444 50.515 1.00 0.00 +TER +ATOM 1354 O WAT 247 17.130 53.449 45.166 1.00 0.00 +ATOM 1355 H WAT 247 16.388 52.857 44.650 1.00 0.00 +ATOM 1356 H1 WAT 247 18.064 52.909 45.196 1.00 0.00 +TER +ATOM 1357 O WAT 248 15.569 51.538 35.550 1.00 0.00 +ATOM 1358 H WAT 248 16.641 51.411 35.541 1.00 0.00 +ATOM 1359 H1 WAT 248 15.260 52.055 34.653 1.00 0.00 +TER +ATOM 1360 O WAT 249 3.913 24.244 14.281 1.00 0.00 +ATOM 1361 H WAT 249 3.668 24.726 15.216 1.00 0.00 +ATOM 1362 H1 WAT 249 4.944 23.926 14.299 1.00 0.00 +TER +ATOM 1363 O WAT 250 37.196 44.197 28.905 1.00 0.00 +ATOM 1364 H WAT 250 37.949 44.315 28.139 1.00 0.00 +ATOM 1365 H1 WAT 250 37.010 43.146 29.068 1.00 0.00 +TER +ATOM 1366 O WAT 251 12.529 6.807 1.211 1.00 0.00 +ATOM 1367 H WAT 251 13.604 6.853 1.111 1.00 0.00 +ATOM 1368 H1 WAT 251 12.175 7.698 1.707 1.00 0.00 +TER +ATOM 1369 O WAT 252 18.965 35.160 53.350 1.00 0.00 +ATOM 1370 H WAT 252 18.172 35.268 54.077 1.00 0.00 +ATOM 1371 H1 WAT 252 19.680 34.433 53.703 1.00 0.00 +TER +ATOM 1372 O WAT 253 21.782 36.547 15.954 1.00 0.00 +ATOM 1373 H WAT 253 21.029 37.248 15.626 1.00 0.00 +ATOM 1374 H1 WAT 253 21.380 35.930 16.743 1.00 0.00 +TER +ATOM 1375 O WAT 254 6.279 18.276 21.466 1.00 0.00 +ATOM 1376 H WAT 254 7.357 18.233 21.417 1.00 0.00 +ATOM 1377 H1 WAT 254 5.864 18.006 20.507 1.00 0.00 +TER +ATOM 1378 O WAT 255 20.733 26.902 36.135 1.00 0.00 +ATOM 1379 H WAT 255 20.843 26.850 37.208 1.00 0.00 +ATOM 1380 H1 WAT 255 21.178 26.027 35.685 1.00 0.00 +TER +ATOM 1381 O WAT 256 20.009 33.222 33.730 1.00 0.00 +ATOM 1382 H WAT 256 20.603 33.488 32.868 1.00 0.00 +ATOM 1383 H1 WAT 256 20.617 33.284 34.620 1.00 0.00 +TER +ATOM 1384 O WAT 257 51.376 50.211 48.260 1.00 0.00 +ATOM 1385 H WAT 257 50.394 50.468 48.628 1.00 0.00 +ATOM 1386 H1 WAT 257 51.921 51.114 48.029 1.00 0.00 +TER +ATOM 1387 O WAT 258 46.630 3.926 28.709 1.00 0.00 +ATOM 1388 H WAT 258 45.704 4.398 28.414 1.00 0.00 +ATOM 1389 H1 WAT 258 47.422 4.242 28.048 1.00 0.00 +TER +ATOM 1390 O WAT 259 34.475 24.407 34.683 1.00 0.00 +ATOM 1391 H WAT 259 34.082 23.410 34.550 1.00 0.00 +ATOM 1392 H1 WAT 259 35.551 24.363 34.760 1.00 0.00 +TER +ATOM 1393 O WAT 260 41.608 50.990 28.057 1.00 0.00 +ATOM 1394 H WAT 260 40.873 50.255 27.762 1.00 0.00 +ATOM 1395 H1 WAT 260 41.473 51.236 29.100 1.00 0.00 +TER +ATOM 1396 O WAT 261 47.008 27.326 20.626 1.00 0.00 +ATOM 1397 H WAT 261 46.004 27.017 20.877 1.00 0.00 +ATOM 1398 H1 WAT 261 47.356 28.044 21.353 1.00 0.00 +TER +ATOM 1399 O WAT 262 16.754 31.814 34.158 1.00 0.00 +ATOM 1400 H WAT 262 15.802 32.273 34.379 1.00 0.00 +ATOM 1401 H1 WAT 262 16.796 31.558 33.110 1.00 0.00 +TER +ATOM 1402 O WAT 263 20.882 17.515 37.767 1.00 0.00 +ATOM 1403 H WAT 263 19.850 17.203 37.842 1.00 0.00 +ATOM 1404 H1 WAT 263 21.293 17.641 38.757 1.00 0.00 +TER +ATOM 1405 O WAT 264 40.141 40.957 51.190 1.00 0.00 +ATOM 1406 H WAT 264 39.154 40.528 51.276 1.00 0.00 +ATOM 1407 H1 WAT 264 40.722 40.386 50.481 1.00 0.00 +TER +ATOM 1408 O WAT 265 28.701 14.838 12.668 1.00 0.00 +ATOM 1409 H WAT 265 27.869 15.418 13.038 1.00 0.00 +ATOM 1410 H1 WAT 265 28.716 13.876 13.158 1.00 0.00 +TER +ATOM 1411 O WAT 266 37.493 28.757 32.594 1.00 0.00 +ATOM 1412 H WAT 266 37.432 29.056 31.558 1.00 0.00 +ATOM 1413 H1 WAT 266 36.498 28.684 33.008 1.00 0.00 +TER +ATOM 1414 O WAT 267 25.662 41.746 48.377 1.00 0.00 +ATOM 1415 H WAT 267 26.425 41.366 47.713 1.00 0.00 +ATOM 1416 H1 WAT 267 25.860 41.407 49.383 1.00 0.00 +TER +ATOM 1417 O WAT 268 1.532 16.715 24.655 1.00 0.00 +ATOM 1418 H WAT 268 2.559 16.668 24.325 1.00 0.00 +ATOM 1419 H1 WAT 268 0.944 17.257 23.929 1.00 0.00 +TER +ATOM 1420 O WAT 269 43.372 26.434 6.266 1.00 0.00 +ATOM 1421 H WAT 269 44.182 25.835 5.876 1.00 0.00 +ATOM 1422 H1 WAT 269 43.046 27.134 5.511 1.00 0.00 +TER +ATOM 1423 O WAT 270 28.693 7.993 0.746 1.00 0.00 +ATOM 1424 H WAT 270 29.393 7.286 0.327 1.00 0.00 +ATOM 1425 H1 WAT 270 28.440 8.733 0.001 1.00 0.00 +TER +ATOM 1426 O WAT 271 8.961 10.387 12.116 1.00 0.00 +ATOM 1427 H WAT 271 8.379 10.985 11.430 1.00 0.00 +ATOM 1428 H1 WAT 271 9.079 9.391 11.716 1.00 0.00 +TER +ATOM 1429 O WAT 272 16.306 18.942 2.098 1.00 0.00 +ATOM 1430 H WAT 272 17.214 19.524 2.052 1.00 0.00 +ATOM 1431 H1 WAT 272 15.865 18.883 1.114 1.00 0.00 +TER +ATOM 1432 O WAT 273 43.577 51.680 42.175 1.00 0.00 +ATOM 1433 H WAT 273 43.521 51.113 41.257 1.00 0.00 +ATOM 1434 H1 WAT 273 42.663 51.548 42.735 1.00 0.00 +TER +ATOM 1435 O WAT 274 3.862 11.141 7.836 1.00 0.00 +ATOM 1436 H WAT 274 3.628 10.094 7.715 1.00 0.00 +ATOM 1437 H1 WAT 274 4.586 11.437 7.091 1.00 0.00 +TER +ATOM 1438 O WAT 275 44.145 7.430 51.286 1.00 0.00 +ATOM 1439 H WAT 275 43.459 8.167 50.895 1.00 0.00 +ATOM 1440 H1 WAT 275 44.068 6.522 50.707 1.00 0.00 +TER +ATOM 1441 O WAT 276 45.926 18.949 17.291 1.00 0.00 +ATOM 1442 H WAT 276 46.888 18.537 17.558 1.00 0.00 +ATOM 1443 H1 WAT 276 46.038 19.603 16.440 1.00 0.00 +TER +ATOM 1444 O WAT 277 25.778 45.901 46.147 1.00 0.00 +ATOM 1445 H WAT 277 25.166 45.330 46.830 1.00 0.00 +ATOM 1446 H1 WAT 277 26.308 46.667 46.693 1.00 0.00 +TER +ATOM 1447 O WAT 278 0.711 5.819 32.599 1.00 0.00 +ATOM 1448 H WAT 278 0.341 5.413 33.529 1.00 0.00 +ATOM 1449 H1 WAT 278 0.978 6.856 32.740 1.00 0.00 +TER +ATOM 1450 O WAT 279 9.103 46.949 30.214 1.00 0.00 +ATOM 1451 H WAT 279 9.193 45.875 30.283 1.00 0.00 +ATOM 1452 H1 WAT 279 9.062 47.371 31.207 1.00 0.00 +TER +ATOM 1453 O WAT 280 11.116 30.563 22.703 1.00 0.00 +ATOM 1454 H WAT 280 10.810 29.630 23.153 1.00 0.00 +ATOM 1455 H1 WAT 280 12.060 30.426 22.197 1.00 0.00 +TER +ATOM 1456 O WAT 281 34.469 13.173 22.491 1.00 0.00 +ATOM 1457 H WAT 281 34.687 13.258 21.436 1.00 0.00 +ATOM 1458 H1 WAT 281 34.970 12.305 22.892 1.00 0.00 +TER +ATOM 1459 O WAT 282 26.438 52.793 53.569 1.00 0.00 +ATOM 1460 H WAT 282 25.858 53.680 53.775 1.00 0.00 +ATOM 1461 H1 WAT 282 27.424 52.900 53.996 1.00 0.00 +TER +ATOM 1462 O WAT 283 45.958 18.016 19.860 1.00 0.00 +ATOM 1463 H WAT 283 46.710 17.259 19.690 1.00 0.00 +ATOM 1464 H1 WAT 283 45.486 17.846 20.816 1.00 0.00 +TER +ATOM 1465 O WAT 284 46.137 7.089 13.476 1.00 0.00 +ATOM 1466 H WAT 284 46.475 6.813 12.488 1.00 0.00 +ATOM 1467 H1 WAT 284 45.548 7.992 13.416 1.00 0.00 +TER +ATOM 1468 O WAT 285 12.518 29.514 16.534 1.00 0.00 +ATOM 1469 H WAT 285 12.375 28.545 16.991 1.00 0.00 +ATOM 1470 H1 WAT 285 11.989 30.262 17.105 1.00 0.00 +TER +ATOM 1471 O WAT 286 52.740 13.328 31.361 1.00 0.00 +ATOM 1472 H WAT 286 53.178 14.029 30.666 1.00 0.00 +ATOM 1473 H1 WAT 286 51.765 13.030 31.006 1.00 0.00 +TER +ATOM 1474 O WAT 287 6.171 38.305 1.427 1.00 0.00 +ATOM 1475 H WAT 287 5.850 39.317 1.628 1.00 0.00 +ATOM 1476 H1 WAT 287 6.872 38.306 0.606 1.00 0.00 +TER +ATOM 1477 O WAT 288 35.831 16.486 39.026 1.00 0.00 +ATOM 1478 H WAT 288 36.607 16.046 38.418 1.00 0.00 +ATOM 1479 H1 WAT 288 35.920 16.126 40.040 1.00 0.00 +TER +ATOM 1480 O WAT 289 28.854 42.177 39.759 1.00 0.00 +ATOM 1481 H WAT 289 29.134 43.088 40.269 1.00 0.00 +ATOM 1482 H1 WAT 289 29.528 42.005 38.934 1.00 0.00 +TER +ATOM 1483 O WAT 290 15.109 39.946 21.164 1.00 0.00 +ATOM 1484 H WAT 290 16.108 40.326 21.007 1.00 0.00 +ATOM 1485 H1 WAT 290 14.537 40.663 21.734 1.00 0.00 +TER +ATOM 1486 O WAT 291 9.188 15.769 45.523 1.00 0.00 +ATOM 1487 H WAT 291 9.779 16.591 45.898 1.00 0.00 +ATOM 1488 H1 WAT 291 9.782 14.868 45.524 1.00 0.00 +TER +ATOM 1489 O WAT 292 0.056 40.884 11.169 1.00 0.00 +ATOM 1490 H WAT 292 0.462 40.260 11.951 1.00 0.00 +ATOM 1491 H1 WAT 292 0.745 41.688 10.956 1.00 0.00 +TER +ATOM 1492 O WAT 293 40.220 34.127 15.713 1.00 0.00 +ATOM 1493 H WAT 293 40.936 34.798 15.261 1.00 0.00 +ATOM 1494 H1 WAT 293 39.938 33.368 14.998 1.00 0.00 +TER +ATOM 1495 O WAT 294 37.597 38.077 41.601 1.00 0.00 +ATOM 1496 H WAT 294 38.513 38.474 41.188 1.00 0.00 +ATOM 1497 H1 WAT 294 36.833 38.067 40.838 1.00 0.00 +TER +ATOM 1498 O WAT 295 17.209 27.113 37.291 1.00 0.00 +ATOM 1499 H WAT 295 17.793 27.976 37.008 1.00 0.00 +ATOM 1500 H1 WAT 295 16.322 27.435 37.816 1.00 0.00 +TER +ATOM 1501 O WAT 296 43.614 8.569 42.371 1.00 0.00 +ATOM 1502 H WAT 296 43.742 9.223 43.221 1.00 0.00 +ATOM 1503 H1 WAT 296 44.059 7.609 42.586 1.00 0.00 +TER +ATOM 1504 O WAT 297 47.605 42.203 6.188 1.00 0.00 +ATOM 1505 H WAT 297 48.286 41.383 6.360 1.00 0.00 +ATOM 1506 H1 WAT 297 46.828 42.189 6.938 1.00 0.00 +TER +ATOM 1507 O WAT 298 36.837 43.115 35.556 1.00 0.00 +ATOM 1508 H WAT 298 36.592 42.380 34.804 1.00 0.00 +ATOM 1509 H1 WAT 298 37.879 43.022 35.825 1.00 0.00 +TER +ATOM 1510 O WAT 299 5.354 4.490 15.695 1.00 0.00 +ATOM 1511 H WAT 299 5.124 3.435 15.656 1.00 0.00 +ATOM 1512 H1 WAT 299 4.991 4.903 16.624 1.00 0.00 +TER +ATOM 1513 O WAT 300 51.581 52.977 24.341 1.00 0.00 +ATOM 1514 H WAT 300 51.105 52.430 25.141 1.00 0.00 +ATOM 1515 H1 WAT 300 50.826 53.442 23.724 1.00 0.00 +TER +ATOM 1516 O WAT 301 43.269 50.841 9.569 1.00 0.00 +ATOM 1517 H WAT 301 44.285 50.477 9.602 1.00 0.00 +ATOM 1518 H1 WAT 301 42.932 51.059 10.572 1.00 0.00 +TER +ATOM 1519 O WAT 302 33.054 42.951 37.081 1.00 0.00 +ATOM 1520 H WAT 302 32.586 41.978 37.108 1.00 0.00 +ATOM 1521 H1 WAT 302 33.205 43.306 38.090 1.00 0.00 +TER +ATOM 1522 O WAT 303 16.155 3.181 22.929 1.00 0.00 +ATOM 1523 H WAT 303 16.065 2.736 21.948 1.00 0.00 +ATOM 1524 H1 WAT 303 17.200 3.304 23.173 1.00 0.00 +TER +ATOM 1525 O WAT 304 17.974 53.561 33.814 1.00 0.00 +ATOM 1526 H WAT 304 17.497 53.532 32.845 1.00 0.00 +ATOM 1527 H1 WAT 304 18.913 53.030 33.768 1.00 0.00 +TER +ATOM 1528 O WAT 305 29.000 24.083 11.859 1.00 0.00 +ATOM 1529 H WAT 305 29.503 24.996 11.575 1.00 0.00 +ATOM 1530 H1 WAT 305 28.409 23.725 11.030 1.00 0.00 +TER +ATOM 1531 O WAT 306 29.950 15.833 51.540 1.00 0.00 +ATOM 1532 H WAT 306 30.962 15.889 51.913 1.00 0.00 +ATOM 1533 H1 WAT 306 29.282 15.577 52.349 1.00 0.00 +TER +ATOM 1534 O WAT 307 29.009 36.824 32.188 1.00 0.00 +ATOM 1535 H WAT 307 29.395 37.410 33.010 1.00 0.00 +ATOM 1536 H1 WAT 307 29.461 35.844 32.202 1.00 0.00 +TER +ATOM 1537 O WAT 308 42.017 27.838 14.710 1.00 0.00 +ATOM 1538 H WAT 308 41.252 27.444 14.058 1.00 0.00 +ATOM 1539 H1 WAT 308 42.077 28.909 14.589 1.00 0.00 +TER +ATOM 1540 O WAT 309 48.588 12.571 44.837 1.00 0.00 +ATOM 1541 H WAT 309 47.543 12.551 45.110 1.00 0.00 +ATOM 1542 H1 WAT 309 48.775 11.829 44.075 1.00 0.00 +TER +ATOM 1543 O WAT 310 44.889 29.949 40.321 1.00 0.00 +ATOM 1544 H WAT 310 45.844 30.381 40.583 1.00 0.00 +ATOM 1545 H1 WAT 310 44.441 29.508 41.199 1.00 0.00 +TER +ATOM 1546 O WAT 311 23.347 34.276 33.851 1.00 0.00 +ATOM 1547 H WAT 311 24.318 34.632 33.540 1.00 0.00 +ATOM 1548 H1 WAT 311 22.665 34.311 33.015 1.00 0.00 +TER +ATOM 1549 O WAT 312 49.202 42.797 45.434 1.00 0.00 +ATOM 1550 H WAT 312 49.812 43.631 45.751 1.00 0.00 +ATOM 1551 H1 WAT 312 49.221 42.029 46.193 1.00 0.00 +TER +ATOM 1552 O WAT 313 28.583 2.132 40.624 1.00 0.00 +ATOM 1553 H WAT 313 28.498 2.572 41.606 1.00 0.00 +ATOM 1554 H1 WAT 313 28.754 1.070 40.719 1.00 0.00 +TER +ATOM 1555 O WAT 314 44.767 15.216 21.675 1.00 0.00 +ATOM 1556 H WAT 314 43.700 15.255 21.839 1.00 0.00 +ATOM 1557 H1 WAT 314 45.274 15.714 22.489 1.00 0.00 +TER +ATOM 1558 O WAT 315 39.197 41.188 13.621 1.00 0.00 +ATOM 1559 H WAT 315 38.415 41.335 14.351 1.00 0.00 +ATOM 1560 H1 WAT 315 39.224 42.031 12.947 1.00 0.00 +TER +ATOM 1561 O WAT 316 14.641 50.118 26.253 1.00 0.00 +ATOM 1562 H WAT 316 14.859 51.164 26.094 1.00 0.00 +ATOM 1563 H1 WAT 316 15.337 49.515 25.690 1.00 0.00 +TER +ATOM 1564 O WAT 317 48.840 38.646 49.523 1.00 0.00 +ATOM 1565 H WAT 317 49.816 38.994 49.831 1.00 0.00 +ATOM 1566 H1 WAT 317 48.195 38.578 50.386 1.00 0.00 +TER +ATOM 1567 O WAT 318 19.360 20.170 20.212 1.00 0.00 +ATOM 1568 H WAT 318 18.839 20.690 19.421 1.00 0.00 +ATOM 1569 H1 WAT 318 18.649 19.841 20.955 1.00 0.00 +TER +ATOM 1570 O WAT 319 21.831 9.619 45.275 1.00 0.00 +ATOM 1571 H WAT 319 22.384 8.944 45.912 1.00 0.00 +ATOM 1572 H1 WAT 319 22.439 10.483 45.053 1.00 0.00 +TER +ATOM 1573 O WAT 320 26.370 31.200 15.363 1.00 0.00 +ATOM 1574 H WAT 320 27.122 30.452 15.563 1.00 0.00 +ATOM 1575 H1 WAT 320 26.226 31.811 16.242 1.00 0.00 +TER +ATOM 1576 O WAT 321 31.465 53.102 46.949 1.00 0.00 +ATOM 1577 H WAT 321 30.962 52.177 46.712 1.00 0.00 +ATOM 1578 H1 WAT 321 32.221 52.919 47.699 1.00 0.00 +TER +ATOM 1579 O WAT 322 49.400 34.111 25.715 1.00 0.00 +ATOM 1580 H WAT 322 50.366 34.491 25.415 1.00 0.00 +ATOM 1581 H1 WAT 322 49.029 33.434 24.960 1.00 0.00 +TER +ATOM 1582 O WAT 323 26.442 15.581 32.231 1.00 0.00 +ATOM 1583 H WAT 323 26.120 14.649 31.790 1.00 0.00 +ATOM 1584 H1 WAT 323 27.115 16.086 31.554 1.00 0.00 +TER +ATOM 1585 O WAT 324 23.324 17.458 27.066 1.00 0.00 +ATOM 1586 H WAT 324 23.710 16.479 27.312 1.00 0.00 +ATOM 1587 H1 WAT 324 23.099 17.995 27.975 1.00 0.00 +TER +ATOM 1588 O WAT 325 22.612 44.543 4.740 1.00 0.00 +ATOM 1589 H WAT 325 22.093 44.354 5.668 1.00 0.00 +ATOM 1590 H1 WAT 325 22.789 45.603 4.635 1.00 0.00 +TER +ATOM 1591 O WAT 326 32.529 31.323 36.108 1.00 0.00 +ATOM 1592 H WAT 326 32.293 31.356 37.161 1.00 0.00 +ATOM 1593 H1 WAT 326 31.728 30.835 35.574 1.00 0.00 +TER +ATOM 1594 O WAT 327 43.046 21.884 50.641 1.00 0.00 +ATOM 1595 H WAT 327 42.269 21.342 51.160 1.00 0.00 +ATOM 1596 H1 WAT 327 42.929 21.749 49.576 1.00 0.00 +TER +ATOM 1597 O WAT 328 44.831 16.351 15.149 1.00 0.00 +ATOM 1598 H WAT 328 44.229 16.791 15.930 1.00 0.00 +ATOM 1599 H1 WAT 328 44.821 15.276 15.249 1.00 0.00 +TER +ATOM 1600 O WAT 329 51.073 27.059 2.357 1.00 0.00 +ATOM 1601 H WAT 329 51.511 26.320 3.013 1.00 0.00 +ATOM 1602 H1 WAT 329 50.749 27.909 2.939 1.00 0.00 +TER +ATOM 1603 O WAT 330 34.648 51.919 38.420 1.00 0.00 +ATOM 1604 H WAT 330 35.531 52.414 38.042 1.00 0.00 +ATOM 1605 H1 WAT 330 33.798 52.186 37.811 1.00 0.00 +TER +ATOM 1606 O WAT 331 19.853 17.021 49.637 1.00 0.00 +ATOM 1607 H WAT 331 19.288 17.834 49.206 1.00 0.00 +ATOM 1608 H1 WAT 331 20.389 17.374 50.505 1.00 0.00 +TER +ATOM 1609 O WAT 332 5.153 46.459 31.661 1.00 0.00 +ATOM 1610 H WAT 332 4.133 46.109 31.610 1.00 0.00 +ATOM 1611 H1 WAT 332 5.755 45.920 30.944 1.00 0.00 +TER +ATOM 1612 O WAT 333 27.830 50.350 9.629 1.00 0.00 +ATOM 1613 H WAT 333 26.898 50.258 10.166 1.00 0.00 +ATOM 1614 H1 WAT 333 28.084 49.401 9.182 1.00 0.00 +TER +ATOM 1615 O WAT 334 20.881 39.881 49.903 1.00 0.00 +ATOM 1616 H WAT 334 20.122 39.157 49.647 1.00 0.00 +ATOM 1617 H1 WAT 334 21.281 39.654 50.880 1.00 0.00 +TER +ATOM 1618 O WAT 335 30.804 36.459 51.856 1.00 0.00 +ATOM 1619 H WAT 335 30.529 35.416 51.911 1.00 0.00 +ATOM 1620 H1 WAT 335 31.876 36.554 51.950 1.00 0.00 +TER +ATOM 1621 O WAT 336 18.847 4.578 41.204 1.00 0.00 +ATOM 1622 H WAT 336 18.733 4.438 40.139 1.00 0.00 +ATOM 1623 H1 WAT 336 19.368 5.505 41.392 1.00 0.00 +TER +ATOM 1624 O WAT 337 50.799 39.789 52.665 1.00 0.00 +ATOM 1625 H WAT 337 51.790 40.037 52.313 1.00 0.00 +ATOM 1626 H1 WAT 337 50.076 40.024 51.898 1.00 0.00 +TER +ATOM 1627 O WAT 338 31.716 26.705 52.794 1.00 0.00 +ATOM 1628 H WAT 338 30.759 26.884 53.261 1.00 0.00 +ATOM 1629 H1 WAT 338 32.452 27.374 53.214 1.00 0.00 +TER +ATOM 1630 O WAT 339 47.308 2.010 52.390 1.00 0.00 +ATOM 1631 H WAT 339 47.048 1.237 51.681 1.00 0.00 +ATOM 1632 H1 WAT 339 48.362 2.230 52.312 1.00 0.00 +TER +ATOM 1633 O WAT 340 8.228 24.170 44.373 1.00 0.00 +ATOM 1634 H WAT 340 8.068 24.067 45.436 1.00 0.00 +ATOM 1635 H1 WAT 340 7.335 23.874 43.844 1.00 0.00 +TER +ATOM 1636 O WAT 341 26.883 47.853 44.374 1.00 0.00 +ATOM 1637 H WAT 341 26.264 48.658 44.005 1.00 0.00 +ATOM 1638 H1 WAT 341 27.414 48.183 45.255 1.00 0.00 +TER +ATOM 1639 O WAT 342 18.327 42.610 19.270 1.00 0.00 +ATOM 1640 H WAT 342 17.979 41.751 18.716 1.00 0.00 +ATOM 1641 H1 WAT 342 18.620 42.304 20.263 1.00 0.00 +TER +ATOM 1642 O WAT 343 16.532 29.323 8.250 1.00 0.00 +ATOM 1643 H WAT 343 16.845 29.855 9.136 1.00 0.00 +ATOM 1644 H1 WAT 343 16.397 30.022 7.439 1.00 0.00 +TER +ATOM 1645 O WAT 344 25.235 46.311 20.923 1.00 0.00 +ATOM 1646 H WAT 344 25.987 46.995 21.289 1.00 0.00 +ATOM 1647 H1 WAT 344 24.951 45.633 21.714 1.00 0.00 +TER +ATOM 1648 O WAT 345 39.825 16.442 14.165 1.00 0.00 +ATOM 1649 H WAT 345 39.058 16.018 14.797 1.00 0.00 +ATOM 1650 H1 WAT 345 40.379 17.184 14.719 1.00 0.00 +TER +ATOM 1651 O WAT 346 40.872 32.883 42.496 1.00 0.00 +ATOM 1652 H WAT 346 41.856 32.466 42.652 1.00 0.00 +ATOM 1653 H1 WAT 346 40.618 32.825 41.449 1.00 0.00 +TER +ATOM 1654 O WAT 347 35.834 11.901 29.175 1.00 0.00 +ATOM 1655 H WAT 347 35.107 11.121 28.998 1.00 0.00 +ATOM 1656 H1 WAT 347 36.468 12.004 28.307 1.00 0.00 +TER +ATOM 1657 O WAT 348 39.618 46.022 38.389 1.00 0.00 +ATOM 1658 H WAT 348 40.190 45.136 38.156 1.00 0.00 +ATOM 1659 H1 WAT 348 38.913 45.799 39.176 1.00 0.00 +TER +ATOM 1660 O WAT 349 42.405 36.006 7.712 1.00 0.00 +ATOM 1661 H WAT 349 42.541 35.738 6.675 1.00 0.00 +ATOM 1662 H1 WAT 349 41.632 36.755 7.791 1.00 0.00 +TER +ATOM 1663 O WAT 350 35.356 52.732 47.878 1.00 0.00 +ATOM 1664 H WAT 350 35.572 53.455 47.104 1.00 0.00 +ATOM 1665 H1 WAT 350 34.383 52.937 48.299 1.00 0.00 +TER +ATOM 1666 O WAT 351 9.405 34.928 21.166 1.00 0.00 +ATOM 1667 H WAT 351 8.618 35.605 20.870 1.00 0.00 +ATOM 1668 H1 WAT 351 9.393 34.059 20.526 1.00 0.00 +TER +ATOM 1669 O WAT 352 48.533 35.564 5.569 1.00 0.00 +ATOM 1670 H WAT 352 47.488 35.327 5.703 1.00 0.00 +ATOM 1671 H1 WAT 352 48.797 35.452 4.528 1.00 0.00 +TER +ATOM 1672 O WAT 353 30.895 41.378 32.647 1.00 0.00 +ATOM 1673 H WAT 353 30.056 41.969 32.309 1.00 0.00 +ATOM 1674 H1 WAT 353 30.977 40.489 32.039 1.00 0.00 +TER +ATOM 1675 O WAT 354 17.312 33.623 26.412 1.00 0.00 +ATOM 1676 H WAT 354 16.456 34.188 26.752 1.00 0.00 +ATOM 1677 H1 WAT 354 17.992 33.469 27.236 1.00 0.00 +TER +ATOM 1678 O WAT 355 14.094 34.577 31.590 1.00 0.00 +ATOM 1679 H WAT 355 13.199 34.071 31.256 1.00 0.00 +ATOM 1680 H1 WAT 355 14.707 34.824 30.737 1.00 0.00 +TER +ATOM 1681 O WAT 356 48.025 52.256 30.749 1.00 0.00 +ATOM 1682 H WAT 356 49.030 52.524 30.460 1.00 0.00 +ATOM 1683 H1 WAT 356 47.492 51.877 29.889 1.00 0.00 +TER +ATOM 1684 O WAT 357 21.279 34.580 21.687 1.00 0.00 +ATOM 1685 H WAT 357 20.499 34.147 21.078 1.00 0.00 +ATOM 1686 H1 WAT 357 21.930 33.797 22.048 1.00 0.00 +TER +ATOM 1687 O WAT 358 47.686 53.145 1.088 1.00 0.00 +ATOM 1688 H WAT 358 48.298 54.030 1.183 1.00 0.00 +ATOM 1689 H1 WAT 358 47.371 52.818 2.068 1.00 0.00 +TER +ATOM 1690 O WAT 359 13.413 2.158 19.764 1.00 0.00 +ATOM 1691 H WAT 359 13.997 1.328 19.395 1.00 0.00 +ATOM 1692 H1 WAT 359 13.254 2.869 18.967 1.00 0.00 +TER +ATOM 1693 O WAT 360 42.714 21.289 38.735 1.00 0.00 +ATOM 1694 H WAT 360 43.414 21.984 38.293 1.00 0.00 +ATOM 1695 H1 WAT 360 42.000 20.974 37.989 1.00 0.00 +TER +ATOM 1696 O WAT 361 10.755 9.187 33.413 1.00 0.00 +ATOM 1697 H WAT 361 9.882 8.650 33.753 1.00 0.00 +ATOM 1698 H1 WAT 361 11.615 8.876 33.986 1.00 0.00 +TER +ATOM 1699 O WAT 362 14.887 33.743 10.449 1.00 0.00 +ATOM 1700 H WAT 362 14.041 33.162 10.788 1.00 0.00 +ATOM 1701 H1 WAT 362 14.542 34.693 10.070 1.00 0.00 +TER +ATOM 1702 O WAT 363 19.677 53.098 12.894 1.00 0.00 +ATOM 1703 H WAT 363 19.860 52.038 12.799 1.00 0.00 +ATOM 1704 H1 WAT 363 18.645 53.308 12.656 1.00 0.00 +TER +ATOM 1705 O WAT 364 24.676 16.708 35.069 1.00 0.00 +ATOM 1706 H WAT 364 24.987 16.198 34.169 1.00 0.00 +ATOM 1707 H1 WAT 364 24.725 17.775 34.913 1.00 0.00 +TER +ATOM 1708 O WAT 365 23.707 20.354 21.786 1.00 0.00 +ATOM 1709 H WAT 365 22.759 19.837 21.786 1.00 0.00 +ATOM 1710 H1 WAT 365 24.503 19.648 21.600 1.00 0.00 +TER +ATOM 1711 O WAT 366 39.784 41.804 26.554 1.00 0.00 +ATOM 1712 H WAT 366 38.949 41.805 27.238 1.00 0.00 +ATOM 1713 H1 WAT 366 39.793 42.727 25.994 1.00 0.00 +TER +ATOM 1714 O WAT 367 36.397 52.592 11.778 1.00 0.00 +ATOM 1715 H WAT 367 37.337 52.143 12.064 1.00 0.00 +ATOM 1716 H1 WAT 367 35.704 52.531 12.603 1.00 0.00 +TER +ATOM 1717 O WAT 368 27.885 36.680 7.984 1.00 0.00 +ATOM 1718 H WAT 368 28.890 36.389 8.252 1.00 0.00 +ATOM 1719 H1 WAT 368 27.208 35.865 8.187 1.00 0.00 +TER +ATOM 1720 O WAT 369 11.626 4.023 2.175 1.00 0.00 +ATOM 1721 H WAT 369 10.630 3.908 1.773 1.00 0.00 +ATOM 1722 H1 WAT 369 12.312 3.398 1.624 1.00 0.00 +TER +ATOM 1723 O WAT 370 36.803 21.484 18.776 1.00 0.00 +ATOM 1724 H WAT 370 36.996 20.486 19.142 1.00 0.00 +ATOM 1725 H1 WAT 370 36.437 22.099 19.584 1.00 0.00 +TER +ATOM 1726 O WAT 371 33.670 35.348 40.700 1.00 0.00 +ATOM 1727 H WAT 371 34.693 35.692 40.645 1.00 0.00 +ATOM 1728 H1 WAT 371 33.087 35.827 39.928 1.00 0.00 +TER +ATOM 1729 O WAT 372 20.596 34.127 4.572 1.00 0.00 +ATOM 1730 H WAT 372 20.772 34.652 3.644 1.00 0.00 +ATOM 1731 H1 WAT 372 20.844 33.083 4.448 1.00 0.00 +TER +ATOM 1732 O WAT 373 4.214 47.238 12.281 1.00 0.00 +ATOM 1733 H WAT 373 4.974 47.698 12.896 1.00 0.00 +ATOM 1734 H1 WAT 373 4.413 46.181 12.194 1.00 0.00 +TER +ATOM 1735 O WAT 374 10.426 41.324 14.714 1.00 0.00 +ATOM 1736 H WAT 374 10.858 40.385 14.400 1.00 0.00 +ATOM 1737 H1 WAT 374 10.451 42.025 13.894 1.00 0.00 +TER +ATOM 1738 O WAT 375 2.813 46.579 7.876 1.00 0.00 +ATOM 1739 H WAT 375 3.049 46.167 6.906 1.00 0.00 +ATOM 1740 H1 WAT 375 3.258 47.558 7.970 1.00 0.00 +TER +ATOM 1741 O WAT 376 3.132 6.643 47.457 1.00 0.00 +ATOM 1742 H WAT 376 3.243 6.982 46.437 1.00 0.00 +ATOM 1743 H1 WAT 376 3.580 5.667 47.562 1.00 0.00 +TER +ATOM 1744 O WAT 377 24.016 8.408 43.255 1.00 0.00 +ATOM 1745 H WAT 377 23.918 7.424 42.821 1.00 0.00 +ATOM 1746 H1 WAT 377 23.314 9.080 42.785 1.00 0.00 +TER +ATOM 1747 O WAT 378 43.568 1.680 6.761 1.00 0.00 +ATOM 1748 H WAT 378 42.692 1.053 6.838 1.00 0.00 +ATOM 1749 H1 WAT 378 43.758 1.908 5.723 1.00 0.00 +TER +ATOM 1750 O WAT 379 37.317 35.238 45.923 1.00 0.00 +ATOM 1751 H WAT 379 37.491 36.109 46.538 1.00 0.00 +ATOM 1752 H1 WAT 379 37.086 34.392 46.553 1.00 0.00 +TER +ATOM 1753 O WAT 380 29.914 13.132 47.255 1.00 0.00 +ATOM 1754 H WAT 380 29.906 14.157 47.594 1.00 0.00 +ATOM 1755 H1 WAT 380 29.197 13.011 46.457 1.00 0.00 +TER +ATOM 1756 O WAT 381 51.270 48.860 32.233 1.00 0.00 +ATOM 1757 H WAT 381 50.599 48.036 32.430 1.00 0.00 +ATOM 1758 H1 WAT 381 50.733 49.648 31.726 1.00 0.00 +TER +ATOM 1759 O WAT 382 0.550 49.986 49.244 1.00 0.00 +ATOM 1760 H WAT 382 1.331 50.586 49.687 1.00 0.00 +ATOM 1761 H1 WAT 382 0.555 49.002 49.689 1.00 0.00 +TER +ATOM 1762 O WAT 383 15.917 41.838 12.743 1.00 0.00 +ATOM 1763 H WAT 383 16.709 41.250 12.303 1.00 0.00 +ATOM 1764 H1 WAT 383 16.252 42.856 12.871 1.00 0.00 +TER +ATOM 1765 O WAT 384 22.269 37.752 10.023 1.00 0.00 +ATOM 1766 H WAT 384 22.215 36.699 10.258 1.00 0.00 +ATOM 1767 H1 WAT 384 21.308 38.090 9.667 1.00 0.00 +TER +ATOM 1768 O WAT 385 46.093 30.832 53.590 1.00 0.00 +ATOM 1769 H WAT 385 45.947 30.533 52.563 1.00 0.00 +ATOM 1770 H1 WAT 385 45.159 31.188 53.998 1.00 0.00 +TER +ATOM 1771 O WAT 386 22.930 36.432 20.837 1.00 0.00 +ATOM 1772 H WAT 386 23.396 37.395 20.688 1.00 0.00 +ATOM 1773 H1 WAT 386 23.391 35.935 21.677 1.00 0.00 +TER +ATOM 1774 O WAT 387 42.561 40.318 33.672 1.00 0.00 +ATOM 1775 H WAT 387 43.578 40.022 33.881 1.00 0.00 +ATOM 1776 H1 WAT 387 42.554 41.036 32.865 1.00 0.00 +TER +ATOM 1777 O WAT 388 47.346 13.774 29.065 1.00 0.00 +ATOM 1778 H WAT 388 47.677 12.819 28.685 1.00 0.00 +ATOM 1779 H1 WAT 388 46.883 13.636 30.031 1.00 0.00 +TER +ATOM 1780 O WAT 389 51.212 24.722 46.646 1.00 0.00 +ATOM 1781 H WAT 389 50.412 25.447 46.605 1.00 0.00 +ATOM 1782 H1 WAT 389 51.571 24.638 47.661 1.00 0.00 +TER +ATOM 1783 O WAT 390 43.595 37.513 50.457 1.00 0.00 +ATOM 1784 H WAT 390 44.634 37.653 50.716 1.00 0.00 +ATOM 1785 H1 WAT 390 43.065 37.102 51.303 1.00 0.00 +TER +ATOM 1786 O WAT 391 16.792 37.959 42.784 1.00 0.00 +ATOM 1787 H WAT 391 17.244 37.399 43.589 1.00 0.00 +ATOM 1788 H1 WAT 391 16.082 37.332 42.265 1.00 0.00 +TER +ATOM 1789 O WAT 392 17.519 46.391 39.311 1.00 0.00 +ATOM 1790 H WAT 392 16.998 47.260 39.686 1.00 0.00 +ATOM 1791 H1 WAT 392 18.005 46.637 38.379 1.00 0.00 +TER +ATOM 1792 O WAT 393 28.677 37.269 47.094 1.00 0.00 +ATOM 1793 H WAT 393 28.537 38.333 46.972 1.00 0.00 +ATOM 1794 H1 WAT 393 28.437 36.766 46.169 1.00 0.00 +TER +ATOM 1795 O WAT 394 40.088 53.269 7.398 1.00 0.00 +ATOM 1796 H WAT 394 39.120 53.733 7.515 1.00 0.00 +ATOM 1797 H1 WAT 394 40.198 52.914 6.384 1.00 0.00 +TER +ATOM 1798 O WAT 395 14.267 52.603 43.208 1.00 0.00 +ATOM 1799 H WAT 395 14.353 51.663 42.683 1.00 0.00 +ATOM 1800 H1 WAT 395 15.018 53.289 42.844 1.00 0.00 +TER +ATOM 1801 O WAT 396 34.415 15.858 31.109 1.00 0.00 +ATOM 1802 H WAT 396 34.270 16.496 30.250 1.00 0.00 +ATOM 1803 H1 WAT 396 34.814 14.907 30.788 1.00 0.00 +TER +ATOM 1804 O WAT 397 11.150 12.956 40.671 1.00 0.00 +ATOM 1805 H WAT 397 10.132 13.163 40.965 1.00 0.00 +ATOM 1806 H1 WAT 397 11.814 13.175 41.493 1.00 0.00 +TER +ATOM 1807 O WAT 398 45.056 41.043 35.384 1.00 0.00 +ATOM 1808 H WAT 398 45.929 41.657 35.218 1.00 0.00 +ATOM 1809 H1 WAT 398 44.981 40.800 36.433 1.00 0.00 +TER +ATOM 1810 O WAT 399 2.118 8.875 16.554 1.00 0.00 +ATOM 1811 H WAT 399 2.463 7.877 16.781 1.00 0.00 +ATOM 1812 H1 WAT 399 1.867 9.386 17.472 1.00 0.00 +TER +ATOM 1813 O WAT 400 39.302 19.570 36.269 1.00 0.00 +ATOM 1814 H WAT 400 38.731 18.711 35.947 1.00 0.00 +ATOM 1815 H1 WAT 400 39.878 19.951 35.439 1.00 0.00 +TER +ATOM 1816 O WAT 401 14.663 42.616 50.189 1.00 0.00 +ATOM 1817 H WAT 401 14.336 43.303 50.956 1.00 0.00 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BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA 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+ 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 +%FLAG IPOL +%FORMAT(1I8) + 0 diff --git a/autosolvate/tests/test_multicomponent.py b/autosolvate/tests/test_multicomponent.py index 833a05b..5b46392 100644 --- a/autosolvate/tests/test_multicomponent.py +++ b/autosolvate/tests/test_multicomponent.py @@ -36,15 +36,15 @@ def test_ionpair_solvation(tmpdir): folder = os.getcwd() ) inst.build() - pass_fragment_exist = True + path_fragment_exist = True for res in ("TPA", "SUF"): - pass_fragment_exist *= os.path.exists(f"{name}-{res.lower()}.pdb") - pass_fragment_exist *= os.path.exists(f"{name}-{res.lower()}.lib") - assert pass_fragment_exist - pass_main_exist = True + path_fragment_exist *= os.path.exists(f"{name}-{res.lower()}.pdb") + path_fragment_exist *= os.path.exists(f"{name}-{res.lower()}.lib") + assert path_fragment_exist + path_main_exist = True for suffix in ("lib", "pdb"): - pass_main_exist *= os.path.exists(f"{name}.{suffix}") - assert pass_main_exist + path_main_exist *= os.path.exists(f"{name}.{suffix}") + assert path_main_exist # assert hp.compare_pdb(f"water_solvated.pdb", hp.get_reference_dir(f"multicomponent/water_solvated.pdb")) # assert hp.compare_inpcrd_prmtop(f"water_solvated.prmtop", hp.get_reference_dir(f"multicomponent/water_solvated.prmtop")) @@ -63,15 +63,15 @@ def test_ionpair_solvation_custom_solvent(tmpdir): custom_ionpair = True ) inst.build() - pass_fragment_exist = True + path_fragment_exist = True for res in ("TPA", "SUF"): - pass_fragment_exist *= os.path.exists(f"{name}-{res.lower()}.pdb") - pass_fragment_exist *= os.path.exists(f"{name}-{res.lower()}.lib") - assert pass_fragment_exist - pass_main_exist = True + path_fragment_exist *= os.path.exists(f"{name}-{res.lower()}.pdb") + path_fragment_exist *= os.path.exists(f"{name}-{res.lower()}.lib") + assert path_fragment_exist + path_main_exist = True for suffix in ("lib", "pdb"): - pass_main_exist *= os.path.exists(f"{name}.{suffix}") - assert pass_main_exist + path_main_exist *= os.path.exists(f"{name}.{suffix}") + assert path_main_exist @@ -85,10 +85,38 @@ def test_multicomponent(tmpdir): pre_optimize_fragments=True, ) builder.build() - pass_exist = True + path_exist = True for res in ("UAA", "UAB", "UAC", "UAD"): - pass_exist *= os.path.exists(f"{inpfname}-{res.lower()}.pdb") - pass_exist *= os.path.exists(f"{inpfname}-{res.lower()}.lib") - pass_exist *= os.path.exists(f"{inpfname}-{res.lower()}.frcmod") - assert pass_exist - assert hp.compare_pdb(f"{inpfname}.pdb", hp.get_reference_dir(f"multicomponent/{inpfname}-processed.pdb")) \ No newline at end of file + path_exist *= os.path.exists(f"{inpfname}-{res.lower()}.pdb") + path_exist *= os.path.exists(f"{inpfname}-{res.lower()}.lib") + path_exist *= os.path.exists(f"{inpfname}-{res.lower()}.frcmod") + assert path_exist + assert hp.compare_pdb(f"{inpfname}.pdb", hp.get_reference_dir(f"multicomponent/{inpfname}-processed.pdb")) + + + +def test_mixture_builder(): + test_name = "test_mixture_builder" + solute = ['naphthalene_neutral.xyz'] + solvent = ['acetonitrile.pdb', 'water.pdb'] + builder = MixtureBuilder(folder=os.getcwd()) + for s in solute: + builder.add_solute(hp.get_input_dir(s)) + for s in solvent: + builder.add_solvent(hp.get_input_dir(s)) + builder.build() + + path_exist = True + for res in ("naphthalene_neutral", "acetonitrile", "water"): + path_exist *= os.path.exists(f"{res}.pdb") + path_exist *= os.path.exists(f"{res}.lib") + path_exist *= os.path.exists(f"{res}.frcmod") + + + path_exist *= os.path.exists("MYBOX.pdb") + path_exist *= os.path.exists("MYBOX.prmtop") + path_exist *= os.path.exists("MYBOX.inpcrd") + + assert path_exist + assert hp.compare_pdb("MYBOX.pdb", hp.get_reference_dir(f"multicomponent/MYBOX.pdb"), threshold=6.0e-3) #threshold 6.0e-3 is reasonable because the there are many atoms in the system. + assert hp.compare_inpcrd_prmtop("MYBOX.prmtop", hp.get_reference_dir(f"multicomponent/MYBOX.prmtop"), threshold=6.0e-3) \ No newline at end of file