diff --git a/autosolvate/__main__.py b/autosolvate/__main__.py index 012a90a..22fba75 100644 --- a/autosolvate/__main__.py +++ b/autosolvate/__main__.py @@ -27,8 +27,9 @@ def main(args=None): print('Usage: autosolvate [OPTIONS]') print(' [NO OPTION] launches GUI') print(' boxgen [OPTIONS] generate initial structure') - print(' boxgen_metal[OPTIONS] generate initial structure for organometallic compounds') - print(' mdrun [OPTIONS] automated QM/MM trajectory generatio') + print(' boxgen_metal[OPTIONS] generate initial structure and forcefield for organometallic compounds') + print(' boxgen_multicomponent [OPTIONS] generate initial structure for multicomponent systems') + print(' mdrun [OPTIONS] automated QM/MM trajectory generation') print(' clustergen [OPTIONS] extract microsolvated clusters ') print(' -h, --help short usage description') print() diff --git a/autosolvate/autosolvate.py b/autosolvate/autosolvate.py index 6becb26..ca3eeff 100644 --- a/autosolvate/autosolvate.py +++ b/autosolvate/autosolvate.py @@ -43,6 +43,7 @@ class AmberParamsBuilder(object): 1. Generate standard pdb 2. AnteChamber or Gaussian charge fitting 3. Tleap create Lib + Others work with similar function: acpype """ def __init__(self, xyzfile:str, name = "", resname = "", charge = 0, spinmult = 1, charge_method="resp", folder = WORKING_DIR, **kwargs): @@ -136,9 +137,9 @@ def __init__(self, ] def get_solvent(self, solvent:str, slv_xyz:str = "", solvent_frcmod:str = "", solvent_off:str = "", slv_generate:bool = False, slv_count:int = 210*8, solvent_box_name:str = "SLVBOX"): - if solvent in AMBER_SOLVENT_DICT: + if solvent in AMBER_SOLVENTBOX_DICT: # amber solvents - self_solvent = AMBER_SOLVENT_DICT[solvent] + self_solvent = AMBER_SOLVENTBOX_DICT[solvent] elif solvent in custom_solv_dict: # solvent data prepared by autosolvate solvPrefix = custom_solv_dict[solvent] diff --git a/autosolvate/data/ch3cn/ch3cn.xyz b/autosolvate/data/ch3cn/ch3cn.xyz index 5caea1b..301b256 100644 --- a/autosolvate/data/ch3cn/ch3cn.xyz +++ b/autosolvate/data/ch3cn/ch3cn.xyz @@ -1,5 +1,5 @@ 6 -/home/fren5/AutoSolvae-update/AutoSolvate/autosolvate/data/ch3cn/ch3cn.pdb +/home/fren5/AutoSolvate-update/AutoSolvate/autosolvate/data/ch3cn/ch3cn.pdb N 14.18200 11.28800 13.72000 C 13.67300 12.18800 13.29900 C 13.15300 13.38300 12.69800 diff --git a/autosolvate/dockers/_antechamber_docker.py b/autosolvate/dockers/_antechamber_docker.py index 7d31261..d28c056 100644 --- a/autosolvate/dockers/_antechamber_docker.py +++ b/autosolvate/dockers/_antechamber_docker.py @@ -24,7 +24,7 @@ def __init__(self, charge_method: str = 'bcc', out_format: str = 'mol2', workfolder: str = WORKING_DIR, - exeoutfile: str = None, + exeoutfile: str = "antechamber.log", eq: int = 2, pl: int = -1, diff --git a/autosolvate/dockers/_general_docker.py b/autosolvate/dockers/_general_docker.py index e0e0690..345b2a1 100644 --- a/autosolvate/dockers/_general_docker.py +++ b/autosolvate/dockers/_general_docker.py @@ -52,7 +52,7 @@ def execute(self, cmd): self.logger.info("CMD: {}".format(cmd)) subprocess.run(cmd, shell = True, stdout=exeout, stderr=sys.stdout) else: - exeout = open(self.exeoutfile, "w") + exeout = open(self.exeoutfile, "a") self.logger.info("CMD: {}".format(cmd)) subprocess.run(cmd, shell = True, stdout=exeout, stderr=sys.stdout) exeout.close() diff --git a/autosolvate/dockers/_packmol_docker.py b/autosolvate/dockers/_packmol_docker.py index 5ba2a20..46ff4ba 100644 --- a/autosolvate/dockers/_packmol_docker.py +++ b/autosolvate/dockers/_packmol_docker.py @@ -112,6 +112,7 @@ def load_solute(self, doc: TextIO, box: SolvatedSystem) -> None: # doc.write('{:<15} {} \n'.format('structure', solute.pdb)) if not os.path.exists(os.path.join(self.workfolder, os.path.basename(solute.pdb))): shutil.copy(solute.pdb, os.path.join(self.workfolder, os.path.basename(solute.pdb))) + # this is actually a bug in packmol. The path to the pdb file cannot be too long. One have to copy the file to the working directory doc.write('{:<15} {} \n'.format('structure', os.path.basename(solute.pdb))) doc.write('{:<15} {:<5} \n'.format('number', 1)) doc.write('{:<10} {posx} {posy} {posz} {com} {com} {com}\n'.format('fixed', posx=solute_pos[0], posy=solute_pos[1], posz=solute_pos[2], com=0.0)) diff --git a/autosolvate/dockers/_tleap_docker.py b/autosolvate/dockers/_tleap_docker.py index 018fa46..bad44ce 100644 --- a/autosolvate/dockers/_tleap_docker.py +++ b/autosolvate/dockers/_tleap_docker.py @@ -40,6 +40,15 @@ def __init__(self, ##### check_system method for different systems def check_system_molecule(self, mol:Molecule): self.logger.info("Checking system {:s}...".format(mol.name)) + if mol.amber_solvent: + self.logger.info("This is a predefined AMBER solvent.") + if mol.name == "water": + self.logger.info(f"Using TIP3P water model with predefined residue name {mol.residue_name}") + else: + self.logger.info("Solvent prep file: {:s}".format(mol.prep)) + self.logger.info("Solvent frcmod file: {:s}".format(mol.frcmod)) + return + suffixs = ["mol2", "lib", "prep", "off"] suffixf = [0, 0, 0, 0] for i, suffix in enumerate(suffixs): @@ -199,6 +208,10 @@ def load_solvent_box(self, mol: SolventBox, check: bool = False ) -> None: + if mol.amber_solvent and not mol.name == "water": + doc.write('{:<5} {} \n'.format("loadamberparams", mol.frcmod)) + return + if mol.check_exist("off"): doc.write('{:<5} {} \n'.format("loadoff", mol.off)) if mol.check_exist("lib"): diff --git a/autosolvate/molecule/molecule.py b/autosolvate/molecule/molecule.py index c53ae5c..b126836 100644 --- a/autosolvate/molecule/molecule.py +++ b/autosolvate/molecule/molecule.py @@ -92,7 +92,8 @@ def __setattr__(self, __name: str, __value: Any) -> None: else: if __name in self._FILEATTR_FILEPATH_DICT: self._FILEATTR_FILEPATH_DICT[__name] = __value - self.logger.warning("The '{:s}' file of system '{:s}' is set to a non-existent path '{:s}'".format(__name, self.name, __value)) + if not (hasattr(self, "amber_solvent") and self.amber_solvent): + self.logger.warning("The '{:s}' file of system '{:s}' is set to a non-existent path '{:s}'".format(__name, self.name, __value)) else: self.logger.debug("set the '{:s}' attribute of system '{:s}' as {:s}".format(__name, self.name, __value)) else: @@ -120,7 +121,7 @@ def check_exist(self, extensions:List[str]) -> bool: self.logger.debug("The '{:s}' file of system '{:s}' is not defined".format(ext, self.name)) elif not isinstance(self.__getattribute__(ext), str): flag *= False - self.logger.debug("The '{:s}' attribute of system '{:s}' does noe exist".format(ext, self.name)) + self.logger.debug("The '{:s}' attribute of system '{:s}' does not exist".format(ext, self.name)) elif not os.path.isfile(self.__getattribute__(ext)): flag *= False self.logger.debug("The '{:s}' file of system '{:s}' does not exist".format(ext, self.name)) @@ -215,7 +216,7 @@ def reference_name(self) -> str: # @dataclass class Molecule(System): #constants - _SUPPORT_INPUT_FORMATS = ['pdb', 'xyz'] + _SUPPORT_INPUT_FORMATS = ['pdb', 'xyz', 'mol2', 'prep'] # other def __init__( self, @@ -223,8 +224,9 @@ def __init__( charge: int, multiplicity: int, name = "", - residue_name = "MOL", + residue_name = "", folder = WORKING_DIR, + amber_solvent = False, ) -> None: """ The data class for holding all files of a molecule. @@ -232,7 +234,7 @@ def __init__( Parameters ---------- xyzfile : str - The file path of the xyz file of the molecule, can also be a pdb file. + The file path of the structure file of the molecule, can be in xyz, pdb, mol2 or prep format. charge : int The charge of the molecule. multiplicity : int @@ -240,35 +242,169 @@ def __init__( name : str, optional The name of the molecule, by default "" will be the basename of the xyzfile. residue_name : str, optional - The residue name of the molecule, by default "MOL". + The residue name of the molecule, ignored if the xyzfile is provided as mol2 or prep format, by default will be assigned according to the filename. folder : str, optional The folder to store all files of the molecule, by default is the current working directory. + amber_solvent : bool, optional + A flag to indicate whether the molecule will use amber predefined parameters, by default False. """ - self.name = process_system_name(name, xyzfile, support_input_format=Molecule._SUPPORT_INPUT_FORMATS) self.folder = os.path.abspath(folder) self.charge = charge self.multiplicity = multiplicity self.spinmult = multiplicity self.residue_name = residue_name self.number = 0 - self.read_coordinate(xyzfile) + self.amber_solvent = amber_solvent + self.name = name super(Molecule, self).__init__(name = self.name) self.logger.name = self.__class__.__name__ - # super(Molecule, self).__post_init__() - def read_coordinate(self, fname:str): - ext = os.path.splitext(fname)[-1][1:] - setattr(self, ext, fname) + if not self.amber_solvent: + if not self.name: + self.name = process_system_name(name, xyzfile, support_input_format=Molecule._SUPPORT_INPUT_FORMATS, check_exist=False) + self.process_input_xyz(xyzfile) + self.generate_pdb() + + def process_input_xyz(self, xyzfile:str) -> None: for e in Molecule._SUPPORT_INPUT_FORMATS: - if e == ext: - continue - nname = os.path.splitext(fname)[0] + "." + e - subprocess.run(f"obabel -i {ext} {fname} -o {e} -O {nname} ---errorlevel 0", shell = True) - setattr(self, e, nname) + ext = os.path.splitext(xyzfile)[-1] + if e in ext: + self.__setattr__(e, xyzfile) + break + else: + raise ValueError(f"Unsupported input format for the molecule: {xyzfile}") + + def generate_pdb(self): + """ + Convert the input structure file to pdb file if the provided coordinate file is not in pdb format. + If the pdb file for the same molecule already exists, it will be ignored. + This behavior is to keep the residue name of the molecule consistent. + """ + if self.name == "water" and self.amber_solvent: + assign_water_pdb(self) + self.logger.info(f"AMBER predefined water is used.") + self.logger.info(f"Write the reference pdb file for {self.name} to {self.pdb}") + self.logger.info(f"Water model used: TIP3P") + elif self.amber_solvent: + prep2pdb(self) + self.logger.info(f"Predefined solvent {self.name} is used.") + self.logger.info(f"Converted the predefined prep file {self.prep} to pdb file {self.pdb}") + elif self.check_exist("prep"): + newpath = self.reference_name + ".pdb" + if self.check_exist("pdb"): + self.logger.warning(f"The existing pdb file {self.pdb} will be ignored as amber prep file is provided.") + shutil.move(self.pdb, self.reference_name + "-bak.pdb") + self.logger.info(f"Converted the prep file {self.prep} to pdb file {self.pdb}") + prep2pdb(self) + elif self.check_exist("lib") or self.check_exist("off"): + newpath = self.reference_name + ".pdb" + if self.check_exist("pdb"): + self.logger.warning(f"The existing pdb file {self.pdb} will be ignored as amber lib/off file is provided.") + shutil.move(self.pdb, self.reference_name + "-bak.pdb") + self.logger.info(f"Converted the lib file {self.lib} to pdb file {self.pdb}") + lib2pdb(self) + elif self.check_exist("mol2"): + newpath = self.reference_name + ".pdb" + if self.check_exist("pdb"): + self.logger.warning(f"The existing pdb file {self.pdb} will be ignored as mol2 file is provided.") + shutil.move(self.pdb, self.reference_name + "-bak.pdb") + self.logger.info(f"Converted the mol2 file {self.mol2} to pdb file {self.pdb}") + subprocess.run(f"obabel -i mol2 {self.mol2} -o pdb -O {newpath} ---errorlevel 0", shell = True) + self.pdb = newpath + elif self.check_exist("pdb"): + pass + elif self.check_exist("xyz"): + newpath = self.reference_name + ".pdb" + subprocess.run(f"obabel -i xyz {self.xyz} -o pdb -O {newpath} ---errorlevel 0", shell = True) + self.pdb = newpath + + def get_residue_name(self): + """ + Get the residue name from the provided pdb, mol2, or prep file. + Note that the residue name of the molecule will be automatically assigned if the residue name is not found. + Note if the mol2, or prep file is provided, the 'residue_name' attribute will be updated according to these files instead of the argument 'residue_name'. + """ + new_residue_name = "" + if self.check_exist("prep"): + new_residue_name = extract_residue_name_from_prep(self.prep) + elif self.check_exist("lib"): + new_residue_name = extract_residue_name_from_lib(self.lib) + elif self.check_exist("off"): + new_residue_name = extract_residue_name_from_lib(self.off) + elif self.check_exist("mol2"): + newpath = self.reference_name + "-frommol2.pdb" + subprocess.run(f"obabel -i mol2 {self.mol2} -o pdb -O {newpath} ---errorlevel 0", shell = True) + new_residue_name = get_residue_name_from_pdb(newpath) + elif self.residue_name: + new_residue_name = self.residue_name + else: + self.logger.warning(f"Cannot find the residue name of molecule {self.name}, trying to automatically assign one.") + new_residue_name = try_ones_best_to_get_residue_name(self, self.pdb, self.name) + if not new_residue_name: + new_residue_name = "MOL" + if self.residue_name != new_residue_name: + self.logger.warning(f"Residue name of {self.name} changed: {self.residue_name} -> {new_residue_name}") + self.logger.warning(f"This behavior is to keep the residue name of the molecule consistent.") + self.residue_name = new_residue_name + self.logger.info(f"Residue name of {self.name} is set to {self.residue_name}") + + def update(self): + if not self.amber_solvent: + super(Molecule, self).update() + + + +# if one want to use other water forcefield, one may need to change the residue name of water to other, such as PL3 for POL3 model. +AMBER_WATER = Molecule(name = "water", + xyzfile = None, + charge = 0, + multiplicity = 1, + residue_name = "WAT", + folder = WORKING_DIR, + amber_solvent = True, + ) + +AMBER_METHANOL = Molecule(name = "methanol", + xyzfile = None, + charge = 0, + multiplicity = 1, + residue_name = "MOH", + folder = WORKING_DIR, + amber_solvent = True, + ) +AMBER_METHANOL.frcmod = "frcmod.meoh" +AMBER_METHANOL.prep = "meoh.in" +AMBER_CHLOROFORM = Molecule(name = "chloroform", + xyzfile = None, + charge = 0, + multiplicity = 1, + residue_name = "CL3", + folder = WORKING_DIR, + amber_solvent = True, + ) +AMBER_CHLOROFORM.frcmod = "frcmod.chcl3" +AMBER_CHLOROFORM.prep = "chcl3.in" +AMBER_NMA = Molecule(name = "nma", + xyzfile = None, + charge = 0, + multiplicity = 1, + residue_name = "NMA", + folder = WORKING_DIR, + amber_solvent = True, + ) +AMBER_NMA.frcmod = "frcmod.nma" +AMBER_NMA.prep = "nma.in" +AMBER_SOLVENT_LIST = [AMBER_WATER, AMBER_METHANOL, AMBER_CHLOROFORM, AMBER_NMA] +AMBER_SOLVENT_DICT = { + AMBER_WATER.name: AMBER_WATER, + AMBER_METHANOL.name: AMBER_METHANOL, + AMBER_CHLOROFORM.name: AMBER_CHLOROFORM, + AMBER_NMA.name: AMBER_NMA, + } if __name__ == "__main__": pass \ No newline at end of file diff --git a/autosolvate/molecule/molecule_complex.py b/autosolvate/molecule/molecule_complex.py index 2f67a94..dd817ff 100644 --- a/autosolvate/molecule/molecule_complex.py +++ b/autosolvate/molecule/molecule_complex.py @@ -65,8 +65,6 @@ def __init__(self, self.residue_name = "SYS" if not residue_name else residue_name self.number = 0 self.read_coordinate(xyzfile) - super(MoleculeComplex, self).__init__(name = self.name) - self.logger.name = self.__class__.__name__ self.mol_obmol = pybel.readfile("pdb", self.pdb).__next__().OBMol self.fragresiduenames = [] # name of each fragment @@ -82,6 +80,9 @@ def __init__(self, self.aminoacidresidues = AMINO_ACID_RESIDUES + super(MoleculeComplex, self).__init__(name = self.name) + self.logger.name = self.__class__.__name__ + if reorder_pdb: reorderPDB(self.pdb, self.pdb) self.build_molecules() @@ -89,12 +90,11 @@ def __init__(self, def read_coordinate(self, fname:str): ext = os.path.splitext(fname)[-1][1:] setattr(self, ext, fname) - for e in Molecule._SUPPORT_INPUT_FORMATS: - if e == ext: - continue - nname = os.path.splitext(fname)[0] + "." + e - subprocess.run(f"obabel -i {ext} {fname} -o {e} > {nname}", shell = True) - setattr(self, e, nname) + if ext != "pdb": + subprocess.run(f"obabel -i {ext} {fname} -o pdb -O {self.reference_name}.pdb ---errorlevel 0", shell = True) + # subprocess.run(f"obabel -i {ext} {fname} -o pdb -O {self.reference_name}.pdb", shell = True) + # os.system(f"obabel -i {ext} {fname} -o pdb -O {self.reference_name}.pdb") + self.pdb = f"{self.reference_name}.pdb" def check_protein_fragment(self, fragment_obmol:ob.OBMol, fragment_index = 0): for j in range(fragment_obmol.NumResidues()): @@ -145,7 +145,7 @@ def getFragments(self): fragres = fragment_obmol.GetResidue(0) fragresname = fragres.GetName() # This is a water molecule or an amino acid moleucle. - if fragresname == "HOH" or fragresname in AMINO_ACID_RESIDUES: + if fragresname == "HOH" or fragresname == "WAT" or fragresname in AMINO_ACID_RESIDUES: self.fragmols.append(ob.OBMol(fragment_obmol)) self.fragresiduenames.append(fragresname) logger.info(f"Fragment {i} is a known molecule with res name {fragresname}. ") diff --git a/autosolvate/molecule/solventbox.py b/autosolvate/molecule/solventbox.py index f7f3b69..3690ffe 100644 --- a/autosolvate/molecule/solventbox.py +++ b/autosolvate/molecule/solventbox.py @@ -48,12 +48,13 @@ def __init__(self, """ self.name = process_system_name(name, solventbox, support_input_format=SolventBox._SUPPORT_INPUT_FORMATS, check_exist = False if amber_solvent else True) self.folder = os.path.abspath(folder) - self.frcmod = os.path.abspath(frcmod) self.box_name = box_name self.amber_solvent = amber_solvent - self.solventbox = os.path.abspath(solventbox) if not amber_solvent: + self.frcmod = os.path.abspath(frcmod) + self.solventbox = os.path.abspath(solventbox) + if not os.path.exists(solventbox): logger.error("The pre-built solvent box file {} does not exist".format(solventbox)) raise FileNotFoundError("The solvent box file does not exist") @@ -65,7 +66,9 @@ def __init__(self, self.box_name = self.get_box_name(self.solventbox) self.solventbox = getattr(self, ext) else: - pass + self.solventbox = solventbox + self.frcmod = frcmod + super(SolventBox, self).__init__(name = self.name) self.logger.name = self.__class__.__name__ @@ -86,38 +89,46 @@ def get_box_name(self, fname:str): break return previousname -AMBER_WATER = SolventBox( name='water', - solventbox='solvents.lib', - box_name='TIP3PBOX', - amber_solvent = True - ) - -AMBER_METHANOL = SolventBox( name='methanol', - solventbox='solvents.lib', - frcmod="frcmod.meoh", - box_name='MEOHBOX', - amber_solvent = True - ) - -AMBER_CHLOROFORM = SolventBox(name='chloroform', - solventbox='solvents.lib', - frcmod="frcmod.chcl3", - box_name='CHCL3BOX', - amber_solvent = True - ) - -AMBER_NMA = SolventBox(name='nma', - solventbox='solvents.lib', - frcmod="frcmod.nma", - box_name='NMABOX', - amber_solvent = True - ) + def update(self): + # override the original update method for default system as some parameter for solvent box are predefined then cannot be updated + if self.amber_solvent: + return + super().update() -AMBER_SOLVENT_LIST = [AMBER_WATER, AMBER_METHANOL, AMBER_CHLOROFORM, AMBER_NMA] -AMBER_SOLVENT_DICT = { - AMBER_WATER.name :AMBER_WATER, - AMBER_METHANOL.name :AMBER_METHANOL, - AMBER_CHLOROFORM.name :AMBER_CHLOROFORM, - AMBER_NMA.name :AMBER_NMA, +# available name for pre-equilibrated water box includes: +# POL3BOX, QSPCFWBOX, SPCBOX, SPCFWBOX, TIP3PBOX, TIP3PFBOX, TIP4PBOX, TIP4PEWBOX, OPCBOX, OPC3BOX, TIP5PBOX +AMBER_WATER_BOX = SolventBox(name='water', + solventbox='solvents.lib', + box_name='TIP3PBOX', + amber_solvent=True + ) + +AMBER_METHANOL_BOX = SolventBox(name='methanol', + solventbox='solvents.lib', + frcmod="frcmod.meoh", + box_name='MEOHBOX', + amber_solvent=True + ) + +AMBER_CHLOROFORM_BOX = SolventBox(name='chloroform', + solventbox='solvents.lib', + frcmod="frcmod.chcl3", + box_name='CHCL3BOX', + amber_solvent=True + ) + +AMBER_NMA_BOX = SolventBox(name='nma', + solventbox='solvents.lib', + frcmod="frcmod.nma", + box_name='NMABOX', + amber_solvent=True + ) + +AMBER_SOLVENTBOX_LIST = [AMBER_WATER_BOX, AMBER_METHANOL_BOX, AMBER_CHLOROFORM_BOX, AMBER_NMA_BOX] +AMBER_SOLVENTBOX_DICT = { + AMBER_WATER_BOX.name : AMBER_WATER_BOX, + AMBER_METHANOL_BOX.name : AMBER_METHANOL_BOX, + AMBER_CHLOROFORM_BOX.name : AMBER_CHLOROFORM_BOX, + AMBER_NMA_BOX.name : AMBER_NMA_BOX, } -logging.basicConfig(level = INFO, force = True, handlers=[]) \ No newline at end of file +logging.basicConfig(level=INFO, force=True, handlers=[]) \ No newline at end of file diff --git a/autosolvate/molecule/transition_metal_complex.py b/autosolvate/molecule/transition_metal_complex.py index d54ef48..f5bcaaa 100644 --- a/autosolvate/molecule/transition_metal_complex.py +++ b/autosolvate/molecule/transition_metal_complex.py @@ -63,7 +63,7 @@ def __init__( name : str, optional The name of the transition metal complex, by default "", which means the name will be generated from the pdb file. residue_name : str, optional - The residue name of the transition metal complex, by default "MOL". + The residue name of the transition metal complex. Not required as the metal and each legand has its unique name. by default "MOL". folder : str, optional The folder to store the files generated by this class, by default WORKING_DIR. """ @@ -111,13 +111,13 @@ def check_system(self): self.metal_legand_bonds = self.get_bond_connect_with_metal() for metal_residue_name in self.metal_residue_names: if not os.path.exists(f"{self.origin_folder}/{metal_residue_name}.mol2"): - logger.error(f"Metal residue {metal_residue_name}.mol2 does not exist.") + self.logger.error(f"Metal residue {metal_residue_name}.mol2 does not exist.") raise FileNotFoundError self.logger.info(f"Find mol2 for {metal_residue_name}: {self.origin_folder}/{metal_residue_name}.mol2") self.metal_mol2_files.append(f"{self.origin_folder}/{metal_residue_name}.mol2") for legand_residue_name in self.legand_residue_names: if not os.path.exists(f"{self.origin_folder}/{legand_residue_name}.mol2"): - logger.error(f"Legand residue {legand_residue_name}.mol2 does not exist.") + self.logger.error(f"Legand residue {legand_residue_name}.mol2 does not exist.") raise FileNotFoundError self.logger.info(f"Find mol2 for {legand_residue_name}: {self.origin_folder}/{legand_residue_name}.mol2") self.legand_mol2_files.append(f"{self.origin_folder}/{legand_residue_name}.mol2") @@ -168,8 +168,8 @@ def find_out_real_residue_index(self, solvated_pdb:str): for key in tmpdict.keys(): self.logger.info(f"The system contains {len(tmpdict[key])} {key}" + f" with indices {tmpdict[key]}") if len(tmpdict[key]) != len(tmpdict[list(tmpdict.keys())[0]]): - logger.error(f"The number of {key} is different from others!") - logger.error(f"This may indicate an incomplete transition metal complex structure") + self.logger.error(f"The number of {key} is different from others!") + self.logger.error(f"This may indicate an incomplete transition metal complex structure") raise ValueError for i in range(len(tmpdict[list(tmpdict.keys())[0]])): tmc_res_index = {} diff --git a/autosolvate/multicomponent.py b/autosolvate/multicomponent.py index 76f67b6..1d4d557 100644 --- a/autosolvate/multicomponent.py +++ b/autosolvate/multicomponent.py @@ -11,9 +11,18 @@ # author: Fangning Ren (2022-02-04) # path: autosolvate/multicomponent.py #--------------------------------------------------------------------------------------------------# +# Update 2024-07-12: +# 1. Add a MixtureBuilder class to generate mixed solventbox for both single solute and molecular pairs +# 2. Now accept pre-generated prep, lib, and off files if the frcmod file is provided. +# 3. Mixed solvent with amber defined solvent such as TIP3P water, methanol are enabled. +#--------------------------------------------------------------------------------------------------# import getopt, sys, os import subprocess from typing import List, Tuple, Iterable +import json +import logging +import inspect +import argparse from .molecule import * from .dockers import * @@ -22,39 +31,42 @@ from autosolvate.autosolvate import * class MulticomponentParamsBuilder(): + """ + Create amber parameter files for a single xyz or pdb file with multiple separate fragments. + + Warning: If you want to create the forcefield for transition metal complexes please use the ```boxgen_metal``` module instead of ```boxgen_multicomponent```. + + Parameters + ---------- + xyzfile : str + structure file name, can be any structural files that openbabel recognizes. + name : array_like, Optional. default: the base name of the provided structure file. + + residue_name : array_like, Optional. default: Residue name provided in pdb file or assigned as UAA, UAB, UAC, etc. + Residue names for each fragments. A list of strings of three capital letters. Its length should equal to the number of fragments in xyzfile. If this parameter is not given, the residues will be assigned by "U" plus "AB","AC",..."AZ", "BA"... + charge : dict | array_like, Optional. default: 0 + Charge for each fragment. A list of integer with its length equal to the number of fragments, or a dictionary with the three-letter name of the residue as the key and the corresponding charge as the value. If not given, all fragment will be considered as neutral. + spinmult : dict | array_like, Optional. default: 0 + Multiplicity for each fragment. A list of integer with its length equal to the number of fragments, or a dictionary with the three-letter name of the residue as the key and the corresponding charge as the value. If not given, all fragment will be considered as singlet. + outputFile : str, Optional, default='water_solvated' + Filename-prefix for outputfiles + pre_optimize_fragments : bool, Optional, default: False + do geometry optimization with MMFF94 forcefield in OpebBabel before running antechamber + srun_use : bool, Optional, default='False + Run all commands with a srun prefix + gaussianexe : str, Optional, default: g16 + name of the Gaussian executeble + gaussiandir : str, Optional, default: $GAUSSIANDIR + path of Gaussian + amberhome : str, Optional, default: $AMBERHOME + path of amber + deletefiles : bool, Optional, default: False + Delete all temporary files except the .prmtop and .inpcrd file of the pdb file provided. + """ def __init__(self, xyzfile: str, name="", residue_name="SLU", charge=0, spinmult=1, charge_method="resp", folder = WORKING_DIR, **kwargs): - """ - Create amber parameter files for a single xyz or pdb file with multiple separate fragments - Parameters - ---------- - xyzfile : str - structure file name, can be any structural files that openbabel recognizes. - name : array_like, Optional. default: the base name of the provided structure file. - Not used - residue_name : array_like, Optional. default: Residue name provided in pdb file or assigned as UAA, UAB, UAC, etc. - Residue names for each fragments. A list of strings of three capital letters. Its length should equal to the number of fragments in xyzfile. If this parameter is not given, the residues will be assigned by "U" plus "AB","AC",..."AZ", "BA"... - charge : dict | array_like, Optional. default: 0 - Charge for each fragment. A list of integer with its length equal to the number of fragments, or a dictionary with the three-letter name of the residue as the key and the corresponding charge as the value. If not given, all fragment will be considered as neutral. - spinmult : dict | array_like, Optional. default: 0 - Multiplicity for each fragment. A list of integer with its length equal to the number of fragments, or a dictionary with the three-letter name of the residue as the key and the corresponding charge as the value. If not given, all fragment will be considered as singlet. - outputFile : str, Optional, default='water_solvated' - Filename-prefix for outputfiles - pre_optimize_fragments : bool, Optional, default: False - do geometry optimization with MMFF94 forcefield in OpebBabel before running antechamber - srun_use : bool, Optional, default='False - Run all commands with a srun prefix - gaussianexe : str, Optional, default: g16 - name of the Gaussian executeble - gaussiandir : str, Optional, default: $GAUSSIANDIR - path of Gaussian - amberhome : str, Optional, default: $AMBERHOME - path of amber - deletefiles : bool, Optional, default: False - Delete all temporary files except the .prmtop and .inpcrd file of the pdb file provided. - """ self.folder = folder self.mol = MoleculeComplex(xyzfile, name=name, residue_name=residue_name, charges=charge, multiplicities=spinmult, folder = self.folder) @@ -121,9 +133,9 @@ def __init__(self, ] def get_solvent(self, solvent:str, slv_xyz:str = "", solvent_frcmod:str = "", solvent_off:str = "", slv_generate:bool = False, slv_count:int = 210*8, solvent_box_name:str = "SLVBOX"): - if solvent in AMBER_SOLVENT_DICT: - # amber solvents - self_solvent = AMBER_SOLVENT_DICT[solvent] + if solvent in AMBER_SOLVENTBOX_DICT and not slv_generate: # predefined amber solvent + self_solvent = AMBER_SOLVENTBOX_DICT[solvent] + self_solvent.folder = self.folder elif solvent in custom_solv_dict: # solvent data prepared by autosolvate solvPrefix = custom_solv_dict[solvent] @@ -137,10 +149,7 @@ def get_solvent(self, solvent:str, slv_xyz:str = "", solvent_frcmod:str = "", so self_solvent.frcmod = solvent_frcmod_path self_solvent.prep = solvent_prep_path self_solvent.number = slv_count - elif os.path.exists(solvent_frcmod) and os.path.exists(solvent_off): - # using prebuilt solvent box - self_solvent = SolventBox(solvent_off, solvent_frcmod, name = solvent, folder = self.folder, box_name=solvent_box_name) - elif os.path.exists(slv_xyz) and slv_generate == True: + elif os.path.exists(slv_xyz) and slv_generate: # generate solvent box self_solvent = Molecule(slv_xyz, folder = self.folder) self_solvent.number = slv_count @@ -169,7 +178,25 @@ def build(self): class MixtureBuilder(): - def __init__(self, folder = WORKING_DIR, cube_size = 54, closeness = 2.0, charge_method = "bcc"): + """ + Create amber parameter files for a single solute with mixed solvents + + Use 'add_solute' to add solute and 'add_solvent' to add solvent. + + Parameters + ---------- + folder : str, Optional, default: current working directory + working directory + cube_size : int, Optional, default: 54 + size of solvent cube in angstroms + closeness : float, Optional, default: 2.0 + Solute-solvent closeness setting, corresponding to the tolerance parameter in packmol in Å, + charge_method : str, Optional, default: "bcc" + name of charge fitting method (bcc, resp) + prefix : str, Optional, default: None + prefix of the output file names. Default will be __...- + """ + def __init__(self, folder = WORKING_DIR, cube_size = 54, closeness = 2.0, charge_method = "bcc", prefix = None): self.solutes = [] self.solvents = [] self.folder = folder @@ -185,132 +212,310 @@ def __init__(self, folder = WORKING_DIR, cube_size = 54, closeness = 2.0, charge PackmolDocker(workfolder = self.folder), TleapDocker(workfolder = self.folder) ] + self.logger = logging.getLogger(name = self.__class__.__name__) + self.output_handler = logging.FileHandler(filename = "autosolvate.log", mode = "a", encoding="utf-8") + self.output_formater = logging.Formatter(fmt = '%(asctime)s %(name)s %(levelname)s: %(message)s', datefmt="%H:%M:%S") + self.output_handler.setFormatter(self.output_formater) + if len(self.logger.handlers) == 0: + self.logger.addHandler(self.output_handler) + self.systemprefix = prefix - def add_solute(self, xyzfile:str, name="", residue_name="", charge=0, spinmult=1, number = 1, **kwargs): + def add_complex_solute(self, xyzfile:str, fragment_charge = 0, fragment_spinmult = 1, number = 1, **kwargs): + """ + add a molecular complex as the solute - #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() + Parameters + ---------- + xyzfile : str + structure file name, can be any type within ["xyz", "pdb", "mol2"]. "prep", "lib", "off" are not supported for molecular complex. + fragment_charge : dict | array_like, Optional, default: 0 + Charge for each fragment. A dictionary with the three-letter name of the residue as the key and the corresponding charge as the value. If not given, all fragment will be considered as neutral. + fragment_spinmult : dict | array_like, Optional, default: 1 + Multiplicity for each fragment. A dictionary with the three-letter name of the residue as the key and the corresponding charge as the value. If not given, all fragment will be considered as singlet. + number : int, Optional, default: 1 + number of the solute in the system. Be cautious about this as the solute may have more than 1 fragments. + **kwargs : dict + Other arguments that need to be included in the solute. Remained for future development. + """ + molecule = MoleculeComplex(xyzfile, charges=fragment_charge, multiplicities=fragment_spinmult, folder = self.folder) + for fragment in molecule.newmolecules: + for docker in self.single_molecule_pipeline: + docker.run(fragment) + TleapDocker(workfolder = self.folder).run(molecule) + molecule.number = number + self.solutes.append(molecule) + + def add_solute(self, xyzfile:str, name="", residue_name="SLU", charge=0, spinmult=1, number = 1, **kwargs): + """ + add a solute molecule - molecule = Molecule(xyzfile, charge=charge, multiplicity=spinmult, folder = self.folder, name = name, residue_name=residue_name) + Parameters + ---------- + xyzfile : str + structure file name, can be any type within ["xyz", "pdb", "mol2"] + name : str, Optional, default: the base name of the provided structure file + name of the solute + residue_name : str, Optional, default: "SLU" + residue name of the solute. Note if an mol2 or prep file is provided, the residue name will be read from the file. + charge : int, Optional, default: 0 + charge of the solute + spinmult : int, Optional, default: 1 + spin multiplicity of the solute + number : int, Optional, default: 1 + number of the solute in the system. + **kwargs : dict + additional files needed for the solute, including "mol2", "frcmod", "lib", "prep", and "off". Will support "itp", "top" in the future. + If the user want to skip the antechamber and leap steps, the user need to provide the "mol2" and "frcmod" files by adding the following arguments: + + mol2 : str + the path of the mol2 file of the solute + frcmod : str + the path of the frcmod file of the solute + """ - if "mol2" in kwargs and os.path.isfile(kwargs["mol2"]): + if ("mol2" in kwargs and os.path.isfile(kwargs["mol2"])) and \ + ("frcmod" in kwargs and os.path.isfile(kwargs["frcmod"])): + molecule = Molecule(xyzfile, charge=charge, multiplicity=spinmult, folder = self.folder, name = name, residue_name=residue_name) molecule.mol2 = kwargs["mol2"] - if "frcmod" in kwargs and os.path.isfile(kwargs["frcmod"]): molecule.frcmod = kwargs["frcmod"] - if "lib" in kwargs and os.path.isfile(kwargs["lib"]): - molecule.lib = kwargs["lib"] - molecule.update() - - if not molecule.check_exist("frcmod") or not (molecule.check_exist("mol2") and not molecule.check_exist("lib")): + molecule.get_residue_name() + molecule.update() + else: + molecule = Molecule(xyzfile, charge=charge, multiplicity=spinmult, folder = self.folder, name = name, residue_name=residue_name) for docker in self.single_molecule_pipeline: docker.run(molecule) molecule.number = number self.solutes.append(molecule) - - 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) + def get_solvent_type(self, xyzfile = "", name = "", **kwargs): + solvent_type = "generate" + if name in AMBER_SOLVENT_DICT: + if (("prep" in kwargs and os.path.isfile(kwargs["prep"])) or \ + ("mol2" in kwargs and os.path.isfile(kwargs["mol2"]))) and \ + ("frcmod" in kwargs and os.path.isfile(kwargs["frcmod"])): + solvent_type = "custom" + else: + solvent_type = "amber" + elif name in custom_solv_dict: + if (("prep" in kwargs and os.path.isfile(kwargs["prep"])) or \ + ("mol2" in kwargs and os.path.isfile(kwargs["mol2"]))) and \ + ("frcmod" in kwargs and os.path.isfile(kwargs["frcmod"])): + solvent_type = "custom" + else: + solvent_type = "autosolvate_custom" + elif (("prep" in kwargs and os.path.isfile(kwargs["prep"])) or \ + ("mol2" in kwargs and os.path.isfile(kwargs["mol2"]))) and \ + ("frcmod" in kwargs and os.path.isfile(kwargs["frcmod"])): + solvent_type = "custom" + elif os.path.exists(xyzfile): + solvent_type = "generate" + else: + raise ValueError("Solvent not found") + return solvent_type - if "mol2" in kwargs and os.path.isfile(kwargs["mol2"]): - molecule.mol2 = kwargs["mol2"] - if "frcmod" in kwargs and os.path.isfile(kwargs["frcmod"]): - molecule.frcmod = kwargs["frcmod"] - if "lib" in kwargs and os.path.isfile(kwargs["lib"]): - molecule.lib = kwargs["lib"] - molecule.update() + def add_solvent(self, xyzfile:str = "", name="", residue_name="SLV", charge=0, spinmult=1, number = 210*8, **kwargs): + + """ + add a type of solvent - if not molecule.check_exist("frcmod") or not (molecule.check_exist("mol2") and not molecule.check_exist("lib")): + Parameters + ---------- + xyzfile : str + structure file name, can be any type within ["xyz", "pdb", "mol2", "prep"]. Can be ignored if the solvent is predefined in AMBER. + name : str + name of the solvent. Predefined solvents include ["water", "methanol", "chloroform", "nma"]. + residue_name : str, Optional, default: "SLV" + residue name of the solvent. Will be ignored if the solvent is predefined in AMBER. This argument will be ignored if a mol2 or prep file is provided together with a frcmod. + charge : int, Optional, default: 0 + charge of the solvent + spinmult : int, Optional, default: 1 + spin multiplicity of the solvent + number : int, Optional, default: 210*8 + number of the solvent in the system. + **kwargs : dict + additional files needed for the solvent, including "mol2", "frcmod", "lib", "prep", will support "itp", "top" in the future. + If the user want to skip the antechamber and leap steps, the user need to provide the ["mol2" or "prep"] and "frcmod" files by adding the following arguments: + mol2 : str + the path of the mol2 file of the solvent + frcmod : str + the path of the frcmod file of the solvent + """ + + solvent_type = self.get_solvent_type(xyzfile, name, **kwargs) + if solvent_type == "amber": + self.logger.info(f"Adding predefined solvent {name}") + self_solvent = AMBER_SOLVENT_DICT[name] + self_solvent.folder = self.folder + self_solvent.generate_pdb() + elif solvent_type == "autosolvate_custom": + self.logger.info(f"Adding autosolvate custom solvent {name}") + solvPrefix = custom_solv_dict[name] + solvent_frcmod_path = pkg_resources.resource_filename('autosolvate', + os.path.join('data',solvPrefix,solvPrefix+".frcmod")) + solvent_prep_path = pkg_resources.resource_filename('autosolvate', + os.path.join('data',solvPrefix,solvPrefix+".prep")) + solvent_pdb_path = pkg_resources.resource_filename('autosolvate', + os.path.join('data',solvPrefix,solvPrefix+".pdb")) + self_solvent = Molecule(solvent_pdb_path, 0, 1, name, residue_name = custom_solv_residue_name[name], folder = self.folder) + self_solvent.frcmod = solvent_frcmod_path + self_solvent.prep = solvent_prep_path + elif solvent_type == "custom": + self.logger.info(f"Adding user provided custom solvent {name}") + self_solvent = 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"]): + self_solvent.mol2 = kwargs["mol2"] + if "frcmod" in kwargs and os.path.isfile(kwargs["frcmod"]): + self_solvent.frcmod = kwargs["frcmod"] + if "lib" in kwargs and os.path.isfile(kwargs["lib"]): + self_solvent.lib = kwargs["lib"] + if "prep" in kwargs and os.path.isfile(kwargs["prep"]): + self_solvent.prep = kwargs["prep"] + self_solvent.get_residue_name() + self_solvent.update() + elif solvent_type == "generate": + self.logger.info(f"Adding solvent {name} whose forcefield parameters will be generated with GAFF") + self_solvent = Molecule(xyzfile, charge=charge, multiplicity=spinmult, folder = self.folder, name = name, residue_name=residue_name) for docker in self.single_molecule_pipeline: - docker.run(molecule) - molecule.number = number - self.solvents.append(molecule) + docker.run(self_solvent) + else: + raise ValueError("Solvent not found") + self_solvent.number = number + for solvent in self.solvents: + if solvent.name == self_solvent.name: + raise ValueError(f"Solvent {solvent.name} already exists") + self.solvents.append(self_solvent) def build(self): - system_name = "-".join([m.name for m in self.solutes + self.solvents]) - solute_numbers = [m.number for m in self.solutes] + if not self.systemprefix: + system_name = "-".join([m.name for m in self.solutes] + [m.name for m in self.solvents]) + else: + system_name = self.systemprefix + self.solutes :List[Molecule] + self.solvents:List[Molecule] + 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, folder = self.folder) 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') + +def startmulticomponent_fromdata(data:dict): + data["folder"] = WORKING_DIR + signature = inspect.signature(MixtureBuilder.__init__) + function_params = signature.parameters + filtered_data = {k: v for k, v in data.items() if k in function_params} + builder = MixtureBuilder(**filtered_data) + + if "solute" in data: + data["solute"] = add_missing_xyzfile_keyword(data["solute"]) + if check_multicomponent(data["solute"]["xyzfile"]): + builder.add_complex_solute(**data["solute"]) + else: + builder.add_solute(**data["solute"]) + if "solvent" in data: + data["solvent"] = add_missing_xyzfile_keyword(data["solvent"]) + builder.add_solvent(**data["solvent"]) + if "solutes" in data and type(data["solutes"]) == list: + for i in range(len(data["solutes"])): + data["solutes"][i] = add_missing_xyzfile_keyword(data["solutes"][i]) + if check_multicomponent(data["solutes"][i]["xyzfile"]): + builder.add_complex_solute(**data["solutes"][i]) + else: + builder.add_solute(**data["solutes"][i]) + if "solvents" in data and type(data["solvents"]) == list: + for i in range(len(data["solvents"])): + data["solvents"][i] = add_missing_xyzfile_keyword(data["solvents"][i]) + builder.add_solvent(**data["solvents"][i]) builder.build() +def startmulticomponent_fromfile(file:str): + with open(file, "r") as f: + data = json.load(f) + startmulticomponent_fromdata(data) + +def create_parser_multicomponent(): + parser = argparse.ArgumentParser( + description='Add solvent box to a given solute and generate related force field parameters.', + epilog="suggest usage: autosolvate multicomponent -f input.json \nif an input file is provided, all command line options will be ignored. \nIf using command line as the traditional way, it will only generate a single solute with single solvent. \nThis is a legacy feature, designed solely for the compatibility with the older version. It is not recommended for further use." + ) + + parser.add_argument('-f', '--file', type=str, help='json file containing the input parameters. Will ignore all other options if provided. Required when using multiple solvents') + parser.add_argument('-m', '--main', type=str, default='', help='solute xyz file') + parser.add_argument('-o', '--output', type=str, default='', help='prefix of the output file names') + parser.add_argument('-c', '--charge', type=int, default=0, help='formal charge of solute') + parser.add_argument('-u', '--spinmultiplicity',type=int, default=1, help='spin multiplicity of solute') + parser.add_argument('-s', '--solvent', type=str, default='water', help='solvent xyz files, Will use single solvent if provided.') + parser.add_argument('-g', '--chargemethod', type=str, default='bcc', help='name of charge fitting method (bcc, resp)') + parser.add_argument('-b', '--cubesize', type=float,default=54.0, help='size of solvent cube in angstroms') + parser.add_argument('-t', '--closeness', type=float,default=2.0, help='solute-solvent closeness setting. Automation is not possible for mixed solvent') + parser.add_argument('-r', '--srunuse', action='store_true', help='option to run inside a slurm job') + parser.add_argument('-e', '--gaussianexe', type=str, help='name of the Gaussian quantum chemistry package executable') + parser.add_argument('-d', '--gaussiandir', type=str, help='path to the Gaussian package') + parser.add_argument('-a', '--amberhome', type=str, help='path to the AMBER molecular dynamics package root directory') + return parser + +def startmulticomponent(args): + r""" + Wrap function that parses command line options for autosolvate multicomponent module, + generate solvent box and related force field parameters. + + Command Line Options + ---------- + -f, --file + json file containing the input parameters, Required when using multiple solvents. Will ignore all other options if provided. + -m, --main + solute xyz file, An Legacy feature, designed for the compatibility with the older version. It is not recommended for further use. + -o, --output + prefix of the output file names + -c, --charge + formal charge of solute + -u, --spinmultiplicity + spin multiplicity of solute + -s, --solvent + solvent xyz files, Will use single solvent if provided. Not available for using multiple solvents + -g, --chargemethod + name of charge fitting method (bcc, resp) + -b, --cubesize + size of solvent cube in angstroms + -t, --closeness + Solute-solvent closeness setting. Default 2.0 Å for mixed solvent. For acetonitrile tolerance parameter in packmol in Å, for water, methanol, nma, chloroform the scaling factor in tleap, setting to 'automated' will automatically set this parameter based on solvent. + -r, --srunuse + option to run inside a slurm job + -e, --gaussianexe + name of the Gaussian quantum chemistry package executable used to generate electrostatic potential needed for RESP charge fitting + -d, --gaussiandir + path to the Gaussian package + -a, --amberhome + path to the AMBER molecular dynamics package root directory. Definition of the environment variable $AMBERHOME + -h, --help + short usage description + + Returns + ------- + Generates the structure files and save as ```.pdb```. Generates the MD parameter-topology and coordinates files and saves as ```.prmtop``` and ```.inpcrd``` + """ + #print(argumentList) + parser = create_parser_multicomponent() + args = parser.parse_args(args) + cmd_dict = vars(args) + if "file" in cmd_dict and cmd_dict["file"] and os.path.exists(cmd_dict["file"]): + if not os.path.exists(cmd_dict["file"]): + raise FileNotFoundError(f"File {cmd_dict['file']} not found") + with open(cmd_dict["file"], "r") as f: + data = json.load(f) + else: + cmd_dict.pop("file") + data = convert_cmd_to_dict(cmd_dict) + data = correct_keyword(data) + check_inputs(data) + + global WORKING_DIR + WORKING_DIR = os.getcwd() + startmulticomponent_fromdata(data) + if __name__ == "__main__": - inst = MulticomponentParamsBuilder("PAHs.pdb", deletefiles=True) - inst.build() + startmulticomponent() + diff --git a/autosolvate/tests/helper_functions.py b/autosolvate/tests/helper_functions.py index 4320fa4..8ad02d3 100644 --- a/autosolvate/tests/helper_functions.py +++ b/autosolvate/tests/helper_functions.py @@ -188,9 +188,9 @@ def compare_inpcrd_prmtop(out, ref, threshold = 1.0e-6): def compare_boxgen(out, ref): compareExist = True for suffix in [".pdb", ".prmtop", ".inpcrd"]: - compare_exist *= os.path.exists(os.path.splitext(out)[0] + suffix) + compareExist *= os.path.exists(os.path.splitext(out)[0] + suffix) comparePdb = compare_pdb(out, ref) - compareInpcrd, comparePrmtop = compare_pdb(out, ref) + compareInpcrd, comparePrmtop = compare_inpcrd_prmtop(out, ref) return comparePdb, compareInpcrd, comparePrmtop diff --git a/autosolvate/tests/inputs/acetonitrile.prep b/autosolvate/tests/inputs/acetonitrile.prep index 9084986..452d613 100644 --- a/autosolvate/tests/inputs/acetonitrile.prep +++ b/autosolvate/tests/inputs/acetonitrile.prep @@ -1,8 +1,8 @@ 0 0 2 modelitzacio d'acetonitril com solvent CH3CN -c3n.res -C3N INT 0 +ace.res +ACE INT 0 CHANGE NOMIT DU BEG 0.000000 1 DUMM DU M -5.298 3.870 -0.861 0.000000 @@ -19,4 +19,8 @@ CHANGE NOMIT DU BEG DONE -STOP \ No newline at end of file +STOP + + + + diff --git a/autosolvate/tests/inputs/ionpair.xyz b/autosolvate/tests/inputs/ionpair.xyz index 24bd1b8..d290f52 100644 --- a/autosolvate/tests/inputs/ionpair.xyz +++ b/autosolvate/tests/inputs/ionpair.xyz @@ -1,5 +1,5 @@ 46 -/home/fren5/AutoSolvae-update/AutoSolvate/autosolvate/tests/inputs/ionpair.pdb +/home/fren5/AutoSolvate-update/AutoSolvate/autosolvate/tests/inputs/ionpair.pdb S 3.19500 0.41600 1.49200 O 4.02100 0.24700 0.15100 O 1.79100 0.90800 0.94300 diff --git a/autosolvate/tests/inputs/ionpair_input.json b/autosolvate/tests/inputs/ionpair_input.json new file mode 100644 index 0000000..2e10622 --- /dev/null +++ b/autosolvate/tests/inputs/ionpair_input.json @@ -0,0 +1,26 @@ +{ + "cubesize": 30, + "chargemethod": "bcc", + "solute": { + "xyzfile": "inputs/ionpair.pdb", + "fragment_charge": { + "SUF": -2, + "TPA": 1 + } + }, + "solvents":[ + { + "name": "acetonitrile", + "number": 175, + "frcmod": "inputs/acetonitrile.frcmod", + "prep": "inputs/acetonitrile.prep", + "residue_name": "C3N" + }, + { + "name": "toluene", + "number": 175, + "xyzfile": "inputs/toluene.pdb", + "residue_name": "TOL" + } + ] +} \ No newline at end of file diff --git a/autosolvate/tests/inputs/step1_input.json b/autosolvate/tests/inputs/step1_input.json new file mode 100644 index 0000000..bbc5463 --- /dev/null +++ b/autosolvate/tests/inputs/step1_input.json @@ -0,0 +1,21 @@ +{ + "cubesize": 30, + "solute": { + "xyzfile": "inputs/naphthalene_neutral.xyz", + "name": "naphthalene", + "residue_name": "NAP" + }, + "solvents":[ + { + "name": "water", + "number": 397 + }, + { + "name": "acetonitrile", + "number": 175, + "prep": "inputs/acetonitrile.prep", + "frcmod": "inputs/acetonitrile.frcmod" + } + + ] + } \ No newline at end of file diff --git a/autosolvate/tests/inputs/toluene.pdb b/autosolvate/tests/inputs/toluene.pdb new file mode 100644 index 0000000..28fc209 --- /dev/null +++ b/autosolvate/tests/inputs/toluene.pdb @@ -0,0 +1,16 @@ +HETATM 1 C UNK 0 -0.983 0.000 0.000 0.00 0.00 C +HETATM 2 C UNK 0 -0.285 1.208 0.000 0.00 0.00 C +HETATM 3 C UNK 0 -0.285 -1.208 0.000 0.00 0.00 C +HETATM 4 C UNK 0 -2.474 0.000 -0.000 0.00 0.00 C +HETATM 5 C UNK 0 1.110 1.208 -0.000 0.00 0.00 C +HETATM 6 C UNK 0 1.110 -1.208 0.000 0.00 0.00 C +HETATM 7 C UNK 0 1.807 0.000 -0.000 0.00 0.00 C +HETATM 8 H UNK 0 -0.817 2.156 -0.002 0.00 0.00 H +HETATM 9 H UNK 0 -0.817 -2.156 -0.002 0.00 0.00 H +HETATM 10 H UNK 0 -2.869 -0.880 0.518 0.00 0.00 H +HETATM 11 H UNK 0 -2.869 0.881 0.517 0.00 0.00 H +HETATM 12 H UNK 0 -2.849 -0.000 -1.028 0.00 0.00 H +HETATM 13 H UNK 0 1.653 2.148 -0.001 0.00 0.00 H +HETATM 14 H UNK 0 1.653 -2.148 -0.001 0.00 0.00 H +HETATM 15 H UNK 0 2.893 -0.000 -0.000 0.00 0.00 H +END diff --git a/autosolvate/tests/refs/multicomponent/MYBOX.inpcrd b/autosolvate/tests/refs/multicomponent/MYBOX.inpcrd deleted file mode 100644 index 7244928..0000000 --- a/autosolvate/tests/refs/multicomponent/MYBOX.inpcrd +++ /dev/null @@ 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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 deleted file mode 100644 index cbf832c..0000000 --- a/autosolvate/tests/refs/multicomponent/MYBOX.pdb +++ /dev/null @@ -1,2221 +0,0 @@ -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 -ATOM 1818 H1 WAT 401 13.803 42.176 49.708 1.00 0.00 -TER -END diff --git a/autosolvate/tests/refs/multicomponent/ionpair-acetonitrile-toluene.inpcrd 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33.7630000 + 44.1170000 20.7050000 29.4460000 41.4110000 17.6700000 30.8320000 + 42.8510000 18.6110000 29.0450000 29.6260000 49.6290000 22.6280000 + 32.0000000 32.0000000 32.0000000 90.0000000 90.0000000 90.0000000 diff --git a/autosolvate/tests/refs/multicomponent/ionpair-acetonitrile-toluene.pdb b/autosolvate/tests/refs/multicomponent/ionpair-acetonitrile-toluene.pdb new file mode 100644 index 0000000..2862f47 --- /dev/null +++ b/autosolvate/tests/refs/multicomponent/ionpair-acetonitrile-toluene.pdb @@ -0,0 +1,4077 @@ +CRYST1 32.000 32.000 32.000 90.00 90.00 90.00 P 1 1 +ATOM 1 S SUF 1 15.041 9.011 16.284 1.00 0.00 +ATOM 2 O SUF 1 15.867 8.842 14.943 1.00 0.00 +ATOM 3 O1 SUF 1 13.637 9.503 15.735 1.00 0.00 +ATOM 4 O2 SUF 1 15.726 10.303 16.904 1.00 0.00 +ATOM 5 O3 SUF 1 15.093 7.805 17.057 1.00 0.00 +TER +ATOM 6 N TPA 2 14.813 15.714 15.036 1.00 0.00 +ATOM 7 C TPA 2 15.994 15.643 16.034 1.00 0.00 +ATOM 8 C1 TPA 2 13.579 15.110 15.736 1.00 0.00 +ATOM 9 C2 TPA 2 14.453 17.179 14.738 1.00 0.00 +ATOM 10 C3 TPA 2 15.102 14.965 13.719 1.00 0.00 +ATOM 11 C4 TPA 2 17.488 15.520 15.596 1.00 0.00 +ATOM 12 C5 TPA 2 12.202 15.178 15.023 1.00 0.00 +ATOM 13 C6 TPA 2 15.525 18.166 14.240 1.00 0.00 +ATOM 14 C7 TPA 2 15.029 13.409 13.646 1.00 0.00 +ATOM 15 C8 TPA 2 18.291 16.833 15.569 1.00 0.00 +ATOM 16 C9 TPA 2 11.133 14.399 15.811 1.00 0.00 +ATOM 17 C10 TPA 2 14.881 19.484 13.771 1.00 0.00 +ATOM 18 C11 TPA 2 16.235 12.667 14.251 1.00 0.00 +ATOM 19 H TPA 2 15.913 16.386 16.834 1.00 0.00 +ATOM 20 H1 TPA 2 15.757 14.676 16.484 1.00 0.00 +ATOM 21 H2 TPA 2 13.779 14.066 15.993 1.00 0.00 +ATOM 22 H3 TPA 2 13.496 15.659 16.680 1.00 0.00 +ATOM 23 H4 TPA 2 13.658 17.158 13.986 1.00 0.00 +ATOM 24 H5 TPA 2 14.027 17.594 15.657 1.00 0.00 +ATOM 25 H6 TPA 2 16.013 15.298 13.214 1.00 0.00 +ATOM 26 H7 TPA 2 14.271 15.332 13.113 1.00 0.00 +ATOM 27 H8 TPA 2 17.607 15.017 14.639 1.00 0.00 +ATOM 28 H9 TPA 2 17.975 14.875 16.332 1.00 0.00 +ATOM 29 H10 TPA 2 12.265 14.761 14.017 1.00 0.00 +ATOM 30 H11 TPA 2 11.872 16.216 14.932 1.00 0.00 +ATOM 31 H12 TPA 2 16.099 17.733 13.418 1.00 0.00 +ATOM 32 H13 TPA 2 16.201 18.406 15.059 1.00 0.00 +ATOM 33 H14 TPA 2 14.109 13.034 14.098 1.00 0.00 +ATOM 34 H15 TPA 2 14.971 13.131 12.591 1.00 0.00 +ATOM 35 H16 TPA 2 19.361 16.609 15.607 1.00 0.00 +ATOM 36 H17 TPA 2 18.050 17.466 16.426 1.00 0.00 +ATOM 37 H18 TPA 2 18.119 17.385 14.645 1.00 0.00 +ATOM 38 H19 TPA 2 10.159 14.503 15.326 1.00 0.00 +ATOM 39 H20 TPA 2 11.382 13.336 15.852 1.00 0.00 +ATOM 40 H21 TPA 2 11.048 14.779 16.832 1.00 0.00 +ATOM 41 H22 TPA 2 15.653 20.194 13.466 1.00 0.00 +ATOM 42 H23 TPA 2 14.217 19.313 12.921 1.00 0.00 +ATOM 43 H24 TPA 2 14.301 19.939 14.579 1.00 0.00 +ATOM 44 H25 TPA 2 17.162 12.964 13.757 1.00 0.00 +ATOM 45 H26 TPA 2 16.115 11.592 14.107 1.00 0.00 +ATOM 46 H27 TPA 2 16.325 12.849 15.322 1.00 0.00 +TER +ATOM 47 N1 C3N 3 8.177 22.252 18.613 1.00 0.00 +ATOM 48 C2 C3N 3 8.082 22.247 17.482 1.00 0.00 +ATOM 49 C3 C3N 3 7.959 22.242 16.019 1.00 0.00 +ATOM 50 H4 C3N 3 8.366 21.320 15.626 1.00 0.00 +ATOM 51 H5 C3N 3 6.916 22.322 15.744 1.00 0.00 +ATOM 52 H6 C3N 3 8.506 23.080 15.608 1.00 0.00 +TER +ATOM 53 N1 C3N 4 24.298 3.014 25.192 1.00 0.00 +ATOM 54 C2 C3N 4 24.487 1.897 25.255 1.00 0.00 +ATOM 55 C3 C3N 4 24.732 0.452 25.337 1.00 0.00 +ATOM 56 H4 C3N 4 24.552 0.000 24.371 1.00 0.00 +ATOM 57 H5 C3N 4 25.757 0.275 25.633 1.00 0.00 +ATOM 58 H6 C3N 4 24.065 0.014 26.069 1.00 0.00 +TER +ATOM 59 N1 C3N 5 9.153 5.569 15.452 1.00 0.00 +ATOM 60 C2 C3N 5 9.943 4.902 15.921 1.00 0.00 +ATOM 61 C3 C3N 5 10.965 4.042 16.529 1.00 0.00 +ATOM 62 H4 C3N 5 10.776 3.011 16.258 1.00 0.00 +ATOM 63 H5 C3N 5 11.943 4.334 16.171 1.00 0.00 +ATOM 64 H6 C3N 5 10.929 4.143 17.605 1.00 0.00 +TER +ATOM 65 N1 C3N 6 12.622 2.745 17.604 1.00 0.00 +ATOM 66 C2 C3N 6 12.768 2.261 16.588 1.00 0.00 +ATOM 67 C3 C3N 6 12.958 1.634 15.274 1.00 0.00 +ATOM 68 H4 C3N 6 12.051 1.732 14.693 1.00 0.00 +ATOM 69 H5 C3N 6 13.772 2.121 14.755 1.00 0.00 +ATOM 70 H6 C3N 6 13.190 0.585 15.404 1.00 0.00 +TER +ATOM 71 N1 C3N 7 0.000 10.193 17.059 1.00 0.00 +ATOM 72 C2 C3N 7 0.308 9.161 17.417 1.00 0.00 +ATOM 73 C3 C3N 7 0.707 7.827 17.881 1.00 0.00 +ATOM 74 H4 C3N 7 0.000 7.093 17.518 1.00 0.00 +ATOM 75 H5 C3N 7 1.694 7.594 17.505 1.00 0.00 +ATOM 76 H6 C3N 7 0.719 7.810 18.963 1.00 0.00 +TER +ATOM 77 N1 C3N 8 17.922 27.732 0.707 1.00 0.00 +ATOM 78 C2 C3N 8 18.005 26.918 1.494 1.00 0.00 +ATOM 79 C3 C3N 8 18.114 25.866 2.513 1.00 0.00 +ATOM 80 H4 C3N 8 17.143 25.414 2.668 1.00 0.00 +ATOM 81 H5 C3N 8 18.814 25.112 2.180 1.00 0.00 +ATOM 82 H6 C3N 8 18.462 26.298 3.442 1.00 0.00 +TER +ATOM 83 N1 C3N 9 7.999 8.908 14.174 1.00 0.00 +ATOM 84 C2 C3N 9 6.913 8.733 13.894 1.00 0.00 +ATOM 85 C3 C3N 9 5.509 8.507 13.530 1.00 0.00 +ATOM 86 H4 C3N 9 4.959 9.434 13.620 1.00 0.00 +ATOM 87 H5 C3N 9 5.452 8.152 12.510 1.00 0.00 +ATOM 88 H6 C3N 9 5.079 7.768 14.193 1.00 0.00 +TER +ATOM 89 N1 C3N 10 7.134 23.062 11.745 1.00 0.00 +ATOM 90 C2 C3N 10 6.662 22.121 12.169 1.00 0.00 +ATOM 91 C3 C3N 10 6.050 20.905 12.718 1.00 0.00 +ATOM 92 H4 C3N 10 6.478 20.691 13.688 1.00 0.00 +ATOM 93 H5 C3N 10 4.983 21.050 12.819 1.00 0.00 +ATOM 94 H6 C3N 10 6.239 20.074 12.051 1.00 0.00 +TER +ATOM 95 N1 C3N 11 16.272 20.297 22.531 1.00 0.00 +ATOM 96 C2 C3N 11 16.623 21.358 22.727 1.00 0.00 +ATOM 97 C3 C3N 11 17.078 22.731 22.979 1.00 0.00 +ATOM 98 H4 C3N 11 17.434 22.812 23.998 1.00 0.00 +ATOM 99 H5 C3N 11 17.880 22.978 22.297 1.00 0.00 +ATOM 100 H6 C3N 11 16.255 23.418 22.830 1.00 0.00 +TER +ATOM 101 N1 C3N 12 1.626 4.353 29.224 1.00 0.00 +ATOM 102 C2 C3N 12 2.285 5.273 29.322 1.00 0.00 +ATOM 103 C3 C3N 12 3.138 6.461 29.449 1.00 0.00 +ATOM 104 H4 C3N 12 2.599 7.237 29.976 1.00 0.00 +ATOM 105 H5 C3N 12 4.033 6.206 30.000 1.00 0.00 +ATOM 106 H6 C3N 12 3.409 6.817 28.464 1.00 0.00 +TER +ATOM 107 N1 C3N 13 3.703 24.093 26.008 1.00 0.00 +ATOM 108 C2 C3N 13 3.903 22.977 26.063 1.00 0.00 +ATOM 109 C3 C3N 13 4.163 21.534 26.135 1.00 0.00 +ATOM 110 H4 C3N 13 3.297 21.031 26.544 1.00 0.00 +ATOM 111 H5 C3N 13 4.366 21.154 25.143 1.00 0.00 +ATOM 112 H6 C3N 13 5.019 21.353 26.772 1.00 0.00 +TER +ATOM 113 N1 C3N 14 11.527 30.000 5.820 1.00 0.00 +ATOM 114 C2 C3N 14 10.455 29.651 5.956 1.00 0.00 +ATOM 115 C3 C3N 14 9.069 29.201 6.132 1.00 0.00 +ATOM 116 H4 C3N 14 9.049 28.348 6.798 1.00 0.00 +ATOM 117 H5 C3N 14 8.479 30.002 6.556 1.00 0.00 +ATOM 118 H6 C3N 14 8.657 28.918 5.173 1.00 0.00 +TER +ATOM 119 N1 C3N 15 6.245 15.753 26.713 1.00 0.00 +ATOM 120 C2 C3N 15 6.253 14.620 26.641 1.00 0.00 +ATOM 121 C3 C3N 15 6.265 13.155 26.548 1.00 0.00 +ATOM 122 H4 C3N 15 5.332 12.813 26.121 1.00 0.00 +ATOM 123 H5 C3N 15 7.087 12.839 25.919 1.00 0.00 +ATOM 124 H6 C3N 15 6.385 12.731 27.537 1.00 0.00 +TER +ATOM 125 N1 C3N 16 25.975 24.993 9.200 1.00 0.00 +ATOM 126 C2 C3N 16 26.888 25.667 9.192 1.00 0.00 +ATOM 127 C3 C3N 16 28.069 26.539 9.182 1.00 0.00 +ATOM 128 H4 C3N 16 28.603 26.413 8.249 1.00 0.00 +ATOM 129 H5 C3N 16 27.758 27.570 9.282 1.00 0.00 +ATOM 130 H6 C3N 16 28.719 26.277 10.006 1.00 0.00 +TER +ATOM 131 N1 C3N 17 4.748 25.868 22.034 1.00 0.00 +ATOM 132 C2 C3N 17 5.444 25.988 22.922 1.00 0.00 +ATOM 133 C3 C3N 17 6.344 26.143 24.071 1.00 0.00 +ATOM 134 H4 C3N 17 5.761 26.309 24.967 1.00 0.00 +ATOM 135 H5 C3N 17 6.938 25.247 24.189 1.00 0.00 +ATOM 136 H6 C3N 17 6.998 26.990 23.906 1.00 0.00 +TER +ATOM 137 N1 C3N 18 20.408 5.052 1.435 1.00 0.00 +ATOM 138 C2 C3N 18 20.852 6.028 1.806 1.00 0.00 +ATOM 139 C3 C3N 18 21.428 7.291 2.286 1.00 0.00 +ATOM 140 H4 C3N 18 20.766 7.735 3.017 1.00 0.00 +ATOM 141 H5 C3N 18 22.391 7.099 2.741 1.00 0.00 +ATOM 142 H6 C3N 18 21.552 7.971 1.453 1.00 0.00 +TER +ATOM 143 N1 C3N 19 29.999 12.937 15.911 1.00 0.00 +ATOM 144 C2 C3N 19 29.759 13.439 14.922 1.00 0.00 +ATOM 145 C3 C3N 19 29.449 14.089 13.642 1.00 0.00 +ATOM 146 H4 C3N 19 28.389 14.295 13.589 1.00 0.00 +ATOM 147 H5 C3N 19 30.001 15.016 13.565 1.00 0.00 +ATOM 148 H6 C3N 19 29.730 13.433 12.828 1.00 0.00 +TER +ATOM 149 N1 C3N 20 2.496 22.712 19.137 1.00 0.00 +ATOM 150 C2 C3N 20 2.752 23.412 18.281 1.00 0.00 +ATOM 151 C3 C3N 20 3.085 24.317 17.175 1.00 0.00 +ATOM 152 H4 C3N 20 2.288 24.301 16.444 1.00 0.00 +ATOM 153 H5 C3N 20 3.207 25.322 17.554 1.00 0.00 +ATOM 154 H6 C3N 20 4.007 23.994 16.709 1.00 0.00 +TER +ATOM 155 N1 C3N 21 14.350 14.577 8.111 1.00 0.00 +ATOM 156 C2 C3N 21 15.130 14.741 8.920 1.00 0.00 +ATOM 157 C3 C3N 21 16.137 14.954 9.966 1.00 0.00 +ATOM 158 H4 C3N 21 16.772 14.081 10.039 1.00 0.00 +ATOM 159 H5 C3N 21 16.740 15.817 9.717 1.00 0.00 +ATOM 160 H6 C3N 21 15.644 15.121 10.914 1.00 0.00 +TER +ATOM 161 N1 C3N 22 4.280 12.136 21.810 1.00 0.00 +ATOM 162 C2 C3N 22 5.283 11.991 22.321 1.00 0.00 +ATOM 163 C3 C3N 22 6.581 11.803 22.981 1.00 0.00 +ATOM 164 H4 C3N 22 6.501 12.084 24.022 1.00 0.00 +ATOM 165 H5 C3N 22 6.876 10.765 22.910 1.00 0.00 +ATOM 166 H6 C3N 22 7.325 12.423 22.497 1.00 0.00 +TER +ATOM 167 N1 C3N 23 24.188 28.693 15.592 1.00 0.00 +ATOM 168 C2 C3N 23 23.745 27.652 15.676 1.00 0.00 +ATOM 169 C3 C3N 23 23.172 26.305 15.786 1.00 0.00 +ATOM 170 H4 C3N 23 22.405 26.176 15.035 1.00 0.00 +ATOM 171 H5 C3N 23 23.950 25.568 15.636 1.00 0.00 +ATOM 172 H6 C3N 23 22.739 26.176 16.769 1.00 0.00 +TER +ATOM 173 N1 C3N 24 2.336 16.824 7.635 1.00 0.00 +ATOM 174 C2 C3N 24 1.595 17.681 7.580 1.00 0.00 +ATOM 175 C3 C3N 24 0.637 18.791 7.507 1.00 0.00 +ATOM 176 H4 C3N 24 0.030 18.803 8.403 1.00 0.00 +ATOM 177 H5 C3N 24 1.173 19.727 7.423 1.00 0.00 +ATOM 178 H6 C3N 24 0.000 18.662 6.642 1.00 0.00 +TER +ATOM 179 N1 C3N 25 15.076 10.026 28.800 1.00 0.00 +ATOM 180 C2 C3N 25 15.903 9.665 28.112 1.00 0.00 +ATOM 181 C3 C3N 25 16.972 9.199 27.221 1.00 0.00 +ATOM 182 H4 C3N 25 17.693 8.628 27.790 1.00 0.00 +ATOM 183 H5 C3N 25 16.550 8.575 26.445 1.00 0.00 +ATOM 184 H6 C3N 25 17.464 10.051 26.770 1.00 0.00 +TER +ATOM 185 N1 C3N 26 2.358 23.706 8.689 1.00 0.00 +ATOM 186 C2 C3N 26 3.317 23.484 8.124 1.00 0.00 +ATOM 187 C3 C3N 26 4.557 23.198 7.393 1.00 0.00 +ATOM 188 H4 C3N 26 4.943 22.236 7.700 1.00 0.00 +ATOM 189 H5 C3N 26 4.355 23.183 6.330 1.00 0.00 +ATOM 190 H6 C3N 26 5.289 23.965 7.610 1.00 0.00 +TER +ATOM 191 N1 C3N 27 26.793 15.021 17.449 1.00 0.00 +ATOM 192 C2 C3N 27 26.024 14.299 17.868 1.00 0.00 +ATOM 193 C3 C3N 27 25.029 13.366 18.412 1.00 0.00 +ATOM 194 H4 C3N 27 25.512 12.432 18.667 1.00 0.00 +ATOM 195 H5 C3N 27 24.579 13.793 19.298 1.00 0.00 +ATOM 196 H6 C3N 27 24.263 13.184 17.670 1.00 0.00 +TER +ATOM 197 N1 C3N 28 21.665 20.243 25.373 1.00 0.00 +ATOM 198 C2 C3N 28 22.418 20.933 25.868 1.00 0.00 +ATOM 199 C3 C3N 28 23.391 21.827 26.508 1.00 0.00 +ATOM 200 H4 C3N 28 24.283 21.269 26.759 1.00 0.00 +ATOM 201 H5 C3N 28 23.647 22.628 25.828 1.00 0.00 +ATOM 202 H6 C3N 28 22.961 22.243 27.410 1.00 0.00 +TER +ATOM 203 N1 C3N 29 8.256 9.134 19.134 1.00 0.00 +ATOM 204 C2 C3N 29 7.909 9.028 18.059 1.00 0.00 +ATOM 205 C3 C3N 29 7.460 8.889 16.668 1.00 0.00 +ATOM 206 H4 C3N 29 7.282 9.870 16.247 1.00 0.00 +ATOM 207 H5 C3N 29 8.222 8.383 16.091 1.00 0.00 +ATOM 208 H6 C3N 29 6.545 8.314 16.640 1.00 0.00 +TER +ATOM 209 N1 C3N 30 2.338 4.069 23.415 1.00 0.00 +ATOM 210 C2 C3N 30 2.847 5.074 23.560 1.00 0.00 +ATOM 211 C3 C3N 30 3.504 6.372 23.749 1.00 0.00 +ATOM 212 H4 C3N 30 3.847 6.746 22.794 1.00 0.00 +ATOM 213 H5 C3N 30 2.802 7.074 24.179 1.00 0.00 +ATOM 214 H6 C3N 30 4.350 6.255 24.414 1.00 0.00 +TER +ATOM 215 N1 C3N 31 4.343 29.563 4.010 1.00 0.00 +ATOM 216 C2 C3N 31 4.487 28.687 3.303 1.00 0.00 +ATOM 217 C3 C3N 31 4.672 27.554 2.387 1.00 0.00 +ATOM 218 H4 C3N 31 5.605 27.056 2.615 1.00 0.00 +ATOM 219 H5 C3N 31 3.854 26.858 2.504 1.00 0.00 +ATOM 220 H6 C3N 31 4.696 27.915 1.367 1.00 0.00 +TER +ATOM 221 N1 C3N 32 12.530 10.477 17.391 1.00 0.00 +ATOM 222 C2 C3N 32 11.558 9.972 17.094 1.00 0.00 +ATOM 223 C3 C3N 32 10.300 9.318 16.711 1.00 0.00 +ATOM 224 H4 C3N 32 10.336 9.052 15.663 1.00 0.00 +ATOM 225 H5 C3N 32 10.161 8.425 17.305 1.00 0.00 +ATOM 226 H6 C3N 32 9.474 9.996 16.882 1.00 0.00 +TER +ATOM 227 N1 C3N 33 19.856 19.694 2.507 1.00 0.00 +ATOM 228 C2 C3N 33 19.108 20.546 2.543 1.00 0.00 +ATOM 229 C3 C3N 33 18.139 21.648 2.590 1.00 0.00 +ATOM 230 H4 C3N 33 17.771 21.849 1.593 1.00 0.00 +ATOM 231 H5 C3N 33 17.311 21.375 3.231 1.00 0.00 +ATOM 232 H6 C3N 33 18.620 22.535 2.981 1.00 0.00 +TER +ATOM 233 N1 C3N 34 15.580 23.378 9.342 1.00 0.00 +ATOM 234 C2 C3N 34 14.936 24.025 8.668 1.00 0.00 +ATOM 235 C3 C3N 34 14.101 24.862 7.797 1.00 0.00 +ATOM 236 H4 C3N 34 14.734 25.419 7.119 1.00 0.00 +ATOM 237 H5 C3N 34 13.429 24.233 7.228 1.00 0.00 +ATOM 238 H6 C3N 34 13.526 25.551 8.401 1.00 0.00 +TER +ATOM 239 N1 C3N 35 14.565 6.598 21.847 1.00 0.00 +ATOM 240 C2 C3N 35 13.468 6.817 21.655 1.00 0.00 +ATOM 241 C3 C3N 35 12.049 7.098 21.406 1.00 0.00 +ATOM 242 H4 C3N 35 11.886 8.168 21.415 1.00 0.00 +ATOM 243 H5 C3N 35 11.765 6.699 20.442 1.00 0.00 +ATOM 244 H6 C3N 35 11.448 6.637 22.179 1.00 0.00 +TER +ATOM 245 N1 C3N 36 20.404 30.000 9.265 1.00 0.00 +ATOM 246 C2 C3N 36 20.239 29.646 8.200 1.00 0.00 +ATOM 247 C3 C3N 36 20.024 29.187 6.822 1.00 0.00 +ATOM 248 H4 C3N 36 20.965 28.861 6.399 1.00 0.00 +ATOM 249 H5 C3N 36 19.324 28.363 6.820 1.00 0.00 +ATOM 250 H6 C3N 36 19.626 30.000 6.229 1.00 0.00 +TER +ATOM 251 N1 C3N 37 26.878 29.809 29.900 1.00 0.00 +ATOM 252 C2 C3N 37 27.973 29.627 29.667 1.00 0.00 +ATOM 253 C3 C3N 37 29.390 29.390 29.365 1.00 0.00 +ATOM 254 H4 C3N 37 30.004 30.008 30.007 1.00 0.00 +ATOM 255 H5 C3N 37 29.627 28.349 29.534 1.00 0.00 +ATOM 256 H6 C3N 37 29.586 29.641 28.331 1.00 0.00 +TER +ATOM 257 N1 C3N 38 9.420 20.493 4.910 1.00 0.00 +ATOM 258 C2 C3N 38 9.120 21.319 4.191 1.00 0.00 +ATOM 259 C3 C3N 38 8.730 22.386 3.261 1.00 0.00 +ATOM 260 H4 C3N 38 9.494 23.153 3.252 1.00 0.00 +ATOM 261 H5 C3N 38 8.619 21.976 2.267 1.00 0.00 +ATOM 262 H6 C3N 38 7.791 22.818 3.580 1.00 0.00 +TER +ATOM 263 N1 C3N 39 5.033 25.672 26.718 1.00 0.00 +ATOM 264 C2 C3N 39 4.642 24.985 27.531 1.00 0.00 +ATOM 265 C3 C3N 39 4.136 24.094 28.583 1.00 0.00 +ATOM 266 H4 C3N 39 3.538 24.664 29.282 1.00 0.00 +ATOM 267 H5 C3N 39 3.528 23.318 28.139 1.00 0.00 +ATOM 268 H6 C3N 39 4.970 23.644 29.107 1.00 0.00 +TER +ATOM 269 N1 C3N 40 13.984 29.940 7.900 1.00 0.00 +ATOM 270 C2 C3N 40 14.832 29.649 8.595 1.00 0.00 +ATOM 271 C3 C3N 40 15.930 29.271 9.493 1.00 0.00 +ATOM 272 H4 C3N 40 15.998 29.987 10.301 1.00 0.00 +ATOM 273 H5 C3N 40 15.742 28.286 9.900 1.00 0.00 +ATOM 274 H6 C3N 40 16.861 29.261 8.941 1.00 0.00 +TER +ATOM 275 N1 C3N 41 11.629 17.484 30.000 1.00 0.00 +ATOM 276 C2 C3N 41 10.512 17.529 29.808 1.00 0.00 +ATOM 277 C3 C3N 41 9.066 17.588 29.559 1.00 0.00 +ATOM 278 H4 C3N 41 8.589 16.723 30.000 1.00 0.00 +ATOM 279 H5 C3N 41 8.660 18.488 30.000 1.00 0.00 +ATOM 280 H6 C3N 41 8.883 17.595 28.493 1.00 0.00 +TER +ATOM 281 N1 C3N 42 8.927 6.072 24.384 1.00 0.00 +ATOM 282 C2 C3N 42 7.937 6.608 24.239 1.00 0.00 +ATOM 283 C3 C3N 42 6.657 7.302 24.052 1.00 0.00 +ATOM 284 H4 C3N 42 6.053 7.191 24.942 1.00 0.00 +ATOM 285 H5 C3N 42 6.839 8.352 23.867 1.00 0.00 +ATOM 286 H6 C3N 42 6.135 6.872 23.207 1.00 0.00 +TER +ATOM 287 N1 C3N 43 13.241 27.523 8.576 1.00 0.00 +ATOM 288 C2 C3N 43 12.116 27.442 8.451 1.00 0.00 +ATOM 289 C3 C3N 43 10.661 27.338 8.290 1.00 0.00 +ATOM 290 H4 C3N 43 10.264 26.652 9.027 1.00 0.00 +ATOM 291 H5 C3N 43 10.211 28.312 8.425 1.00 0.00 +ATOM 292 H6 C3N 43 10.433 26.970 7.298 1.00 0.00 +TER +ATOM 293 N1 C3N 44 4.451 4.565 28.383 1.00 0.00 +ATOM 294 C2 C3N 44 5.097 5.494 28.464 1.00 0.00 +ATOM 295 C3 C3N 44 5.933 6.696 28.567 1.00 0.00 +ATOM 296 H4 C3N 44 5.556 7.332 29.357 1.00 0.00 +ATOM 297 H5 C3N 44 6.952 6.410 28.791 1.00 0.00 +ATOM 298 H6 C3N 44 5.908 7.235 27.629 1.00 0.00 +TER +ATOM 299 N1 C3N 45 25.411 24.834 13.570 1.00 0.00 +ATOM 300 C2 C3N 45 26.080 25.448 12.890 1.00 0.00 +ATOM 301 C3 C3N 45 26.946 26.240 12.008 1.00 0.00 +ATOM 302 H4 C3N 45 27.088 27.225 12.432 1.00 0.00 +ATOM 303 H5 C3N 45 27.905 25.750 11.908 1.00 0.00 +ATOM 304 H6 C3N 45 26.484 26.331 11.034 1.00 0.00 +TER +ATOM 305 N1 C3N 46 4.643 4.176 11.587 1.00 0.00 +ATOM 306 C2 C3N 46 4.335 5.107 11.016 1.00 0.00 +ATOM 307 C3 C3N 46 3.936 6.312 10.278 1.00 0.00 +ATOM 308 H4 C3N 46 4.104 6.159 9.220 1.00 0.00 +ATOM 309 H5 C3N 46 2.887 6.511 10.451 1.00 0.00 +ATOM 310 H6 C3N 46 4.523 7.155 10.618 1.00 0.00 +TER +ATOM 311 N1 C3N 47 21.169 24.262 2.524 1.00 0.00 +ATOM 312 C2 C3N 47 22.246 24.591 2.663 1.00 0.00 +ATOM 313 C3 C3N 47 23.640 25.016 2.844 1.00 0.00 +ATOM 314 H4 C3N 47 23.675 26.089 2.980 1.00 0.00 +ATOM 315 H5 C3N 47 24.056 24.529 3.716 1.00 0.00 +ATOM 316 H6 C3N 47 24.216 24.745 1.970 1.00 0.00 +TER +ATOM 317 N1 C3N 48 16.465 30.000 6.850 1.00 0.00 +ATOM 318 C2 C3N 48 15.989 28.973 6.763 1.00 0.00 +ATOM 319 C3 C3N 48 15.373 27.646 6.650 1.00 0.00 +ATOM 320 H4 C3N 48 14.999 27.337 7.617 1.00 0.00 +ATOM 321 H5 C3N 48 14.555 27.685 5.943 1.00 0.00 +ATOM 322 H6 C3N 48 16.112 26.933 6.306 1.00 0.00 +TER +ATOM 323 N1 C3N 49 22.785 27.461 26.196 1.00 0.00 +ATOM 324 C2 C3N 49 23.036 26.389 25.921 1.00 0.00 +ATOM 325 C3 C3N 49 23.360 25.002 25.565 1.00 0.00 +ATOM 326 H4 C3N 49 23.894 24.535 26.382 1.00 0.00 +ATOM 327 H5 C3N 49 22.448 24.455 25.371 1.00 0.00 +ATOM 328 H6 C3N 49 23.981 24.993 24.679 1.00 0.00 +TER +ATOM 329 N1 C3N 50 10.811 27.715 5.374 1.00 0.00 +ATOM 330 C2 C3N 50 9.774 27.263 5.283 1.00 0.00 +ATOM 331 C3 C3N 50 8.433 26.678 5.164 1.00 0.00 +ATOM 332 H4 C3N 50 8.455 25.652 5.506 1.00 0.00 +ATOM 333 H5 C3N 50 7.737 27.245 5.768 1.00 0.00 +ATOM 334 H6 C3N 50 8.117 26.706 4.129 1.00 0.00 +TER +ATOM 335 N1 C3N 51 2.809 26.211 22.385 1.00 0.00 +ATOM 336 C2 C3N 51 2.948 25.131 22.705 1.00 0.00 +ATOM 337 C3 C3N 51 3.126 23.733 23.117 1.00 0.00 +ATOM 338 H4 C3N 51 2.999 23.654 24.188 1.00 0.00 +ATOM 339 H5 C3N 51 2.393 23.113 22.620 1.00 0.00 +ATOM 340 H6 C3N 51 4.121 23.402 22.847 1.00 0.00 +TER +ATOM 341 N1 C3N 52 17.148 6.405 27.178 1.00 0.00 +ATOM 342 C2 C3N 52 17.931 6.954 26.566 1.00 0.00 +ATOM 343 C3 C3N 52 18.943 7.664 25.775 1.00 0.00 +ATOM 344 H4 C3N 52 19.900 7.175 25.891 1.00 0.00 +ATOM 345 H5 C3N 52 18.657 7.656 24.732 1.00 0.00 +ATOM 346 H6 C3N 52 19.017 8.687 26.120 1.00 0.00 +TER +ATOM 347 N1 C3N 53 29.961 7.781 29.955 1.00 0.00 +ATOM 348 C2 C3N 53 29.781 8.684 29.291 1.00 0.00 +ATOM 349 C3 C3N 53 29.551 9.852 28.432 1.00 0.00 +ATOM 350 H4 C3N 53 28.487 10.008 28.313 1.00 0.00 +ATOM 351 H5 C3N 53 29.994 10.728 28.886 1.00 0.00 +ATOM 352 H6 C3N 53 30.000 9.682 27.463 1.00 0.00 +TER +ATOM 353 N1 C3N 54 3.698 10.197 18.765 1.00 0.00 +ATOM 354 C2 C3N 54 4.648 10.673 18.366 1.00 0.00 +ATOM 355 C3 C3N 54 5.877 11.287 17.850 1.00 0.00 +ATOM 356 H4 C3N 54 6.039 12.237 18.341 1.00 0.00 +ATOM 357 H5 C3N 54 6.717 10.634 18.044 1.00 0.00 +ATOM 358 H6 C3N 54 5.782 11.444 16.784 1.00 0.00 +TER +ATOM 359 N1 C3N 55 25.442 30.001 7.663 1.00 0.00 +ATOM 360 C2 C3N 55 24.344 29.796 7.464 1.00 0.00 +ATOM 361 C3 C3N 55 22.923 29.531 7.206 1.00 0.00 +ATOM 362 H4 C3N 55 22.323 30.000 7.974 1.00 0.00 +ATOM 363 H5 C3N 55 22.650 29.933 6.239 1.00 0.00 +ATOM 364 H6 C3N 55 22.748 28.463 7.214 1.00 0.00 +TER +ATOM 365 N1 C3N 56 19.732 13.174 22.716 1.00 0.00 +ATOM 366 C2 C3N 56 20.727 13.201 23.261 1.00 0.00 +ATOM 367 C3 C3N 56 22.015 13.237 23.965 1.00 0.00 +ATOM 368 H4 C3N 56 21.987 12.553 24.803 1.00 0.00 +ATOM 369 H5 C3N 56 22.806 12.944 23.287 1.00 0.00 +ATOM 370 H6 C3N 56 22.202 14.240 24.325 1.00 0.00 +TER +ATOM 371 N1 C3N 57 24.657 0.000 13.506 1.00 0.00 +ATOM 372 C2 C3N 57 25.436 0.312 12.742 1.00 0.00 +ATOM 373 C3 C3N 57 26.444 0.716 11.754 1.00 0.00 +ATOM 374 H4 C3N 57 26.461 0.000 10.943 1.00 0.00 +ATOM 375 H5 C3N 57 26.197 1.694 11.365 1.00 0.00 +ATOM 376 H6 C3N 57 27.417 0.750 12.224 1.00 0.00 +TER +ATOM 377 N1 C3N 58 6.350 15.479 6.839 1.00 0.00 +ATOM 378 C2 C3N 58 6.666 14.413 6.608 1.00 0.00 +ATOM 379 C3 C3N 58 7.074 13.035 6.308 1.00 0.00 +ATOM 380 H4 C3N 58 7.499 12.584 7.195 1.00 0.00 +ATOM 381 H5 C3N 58 6.212 12.464 5.991 1.00 0.00 +ATOM 382 H6 C3N 58 7.813 13.041 5.518 1.00 0.00 +TER +ATOM 383 N1 C3N 59 4.000 21.295 5.146 1.00 0.00 +ATOM 384 C2 C3N 59 3.856 20.434 4.421 1.00 0.00 +ATOM 385 C3 C3N 59 3.670 19.320 3.482 1.00 0.00 +ATOM 386 H4 C3N 59 3.358 18.439 4.026 1.00 0.00 +ATOM 387 H5 C3N 59 2.913 19.583 2.756 1.00 0.00 +ATOM 388 H6 C3N 59 4.603 19.118 2.974 1.00 0.00 +TER +ATOM 389 N1 C3N 60 27.491 3.001 28.875 1.00 0.00 +ATOM 390 C2 C3N 60 27.354 3.784 28.065 1.00 0.00 +ATOM 391 C3 C3N 60 27.176 4.797 27.018 1.00 0.00 +ATOM 392 H4 C3N 60 27.662 4.466 26.110 1.00 0.00 +ATOM 393 H5 C3N 60 26.121 4.941 26.830 1.00 0.00 +ATOM 394 H6 C3N 60 27.615 5.731 27.341 1.00 0.00 +TER +ATOM 395 N1 C3N 61 5.183 8.143 18.268 1.00 0.00 +ATOM 396 C2 C3N 61 4.591 8.684 17.465 1.00 0.00 +ATOM 397 C3 C3N 61 3.825 9.383 16.426 1.00 0.00 +ATOM 398 H4 C3N 61 4.031 10.444 16.477 1.00 0.00 +ATOM 399 H5 C3N 61 4.111 9.008 15.452 1.00 0.00 +ATOM 400 H6 C3N 61 2.768 9.214 16.582 1.00 0.00 +TER +ATOM 401 N1 C3N 62 29.491 12.005 23.960 1.00 0.00 +ATOM 402 C2 C3N 62 28.863 12.928 24.165 1.00 0.00 +ATOM 403 C3 C3N 62 28.049 14.120 24.431 1.00 0.00 +ATOM 404 H4 C3N 62 28.665 14.882 24.890 1.00 0.00 +ATOM 405 H5 C3N 62 27.645 14.497 23.501 1.00 0.00 +ATOM 406 H6 C3N 62 27.238 13.863 25.099 1.00 0.00 +TER +ATOM 407 N1 C3N 63 0.000 6.219 8.931 1.00 0.00 +ATOM 408 C2 C3N 63 0.326 7.292 8.758 1.00 0.00 +ATOM 409 C3 C3N 63 0.747 8.680 8.533 1.00 0.00 +ATOM 410 H4 C3N 63 0.855 9.183 9.485 1.00 0.00 +ATOM 411 H5 C3N 63 1.695 8.690 8.012 1.00 0.00 +ATOM 412 H6 C3N 63 0.002 9.192 7.938 1.00 0.00 +TER +ATOM 413 N1 C3N 64 18.123 15.703 3.234 1.00 0.00 +ATOM 414 C2 C3N 64 18.491 14.890 2.532 1.00 0.00 +ATOM 415 C3 C3N 64 18.967 13.839 1.625 1.00 0.00 +ATOM 416 H4 C3N 64 18.703 12.869 2.026 1.00 0.00 +ATOM 417 H5 C3N 64 18.506 13.964 0.654 1.00 0.00 +ATOM 418 H6 C3N 64 20.042 13.907 1.525 1.00 0.00 +TER +ATOM 419 N1 C3N 65 8.971 22.952 25.642 1.00 0.00 +ATOM 420 C2 C3N 65 8.283 22.665 24.786 1.00 0.00 +ATOM 421 C3 C3N 65 7.393 22.296 23.678 1.00 0.00 +ATOM 422 H4 C3N 65 6.784 21.451 23.971 1.00 0.00 +ATOM 423 H5 C3N 65 6.754 23.133 23.433 1.00 0.00 +ATOM 424 H6 C3N 65 7.986 22.029 22.813 1.00 0.00 +TER +ATOM 425 N1 C3N 66 3.088 23.165 4.783 1.00 0.00 +ATOM 426 C2 C3N 66 2.201 23.355 5.465 1.00 0.00 +ATOM 427 C3 C3N 66 1.055 23.600 6.349 1.00 0.00 +ATOM 428 H4 C3N 66 0.222 23.969 5.765 1.00 0.00 +ATOM 429 H5 C3N 66 0.771 22.677 6.837 1.00 0.00 +ATOM 430 H6 C3N 66 1.325 24.335 7.096 1.00 0.00 +TER +ATOM 431 N1 C3N 67 13.856 0.912 2.997 1.00 0.00 +ATOM 432 C2 C3N 67 13.483 0.756 1.936 1.00 0.00 +ATOM 433 C3 C3N 67 13.003 0.555 0.563 1.00 0.00 +ATOM 434 H4 C3N 67 12.074 0.000 0.584 1.00 0.00 +ATOM 435 H5 C3N 67 12.838 1.515 0.094 1.00 0.00 +ATOM 436 H6 C3N 67 13.741 0.000 0.000 1.00 0.00 +TER +ATOM 437 N1 C3N 68 8.125 27.565 16.484 1.00 0.00 +ATOM 438 C2 C3N 68 8.180 26.633 17.129 1.00 0.00 +ATOM 439 C3 C3N 68 8.249 25.427 17.964 1.00 0.00 +ATOM 440 H4 C3N 68 9.244 25.333 18.380 1.00 0.00 +ATOM 441 H5 C3N 68 7.529 25.501 18.767 1.00 0.00 +ATOM 442 H6 C3N 68 8.028 24.557 17.360 1.00 0.00 +TER +ATOM 443 N1 C3N 69 5.877 23.659 13.181 1.00 0.00 +ATOM 444 C2 C3N 69 5.234 23.130 13.953 1.00 0.00 +ATOM 445 C3 C3N 69 4.401 22.445 14.949 1.00 0.00 +ATOM 446 H4 C3N 69 4.924 22.414 15.896 1.00 0.00 +ATOM 447 H5 C3N 69 3.469 22.980 15.071 1.00 0.00 +ATOM 448 H6 C3N 69 4.197 21.436 14.617 1.00 0.00 +TER +ATOM 449 N1 C3N 70 19.537 0.004 26.977 1.00 0.00 +ATOM 450 C2 C3N 70 19.556 0.197 28.096 1.00 0.00 +ATOM 451 C3 C3N 70 19.579 0.444 29.543 1.00 0.00 +ATOM 452 H4 C3N 70 19.579 1.511 29.726 1.00 0.00 +ATOM 453 H5 C3N 70 18.706 0.000 30.000 1.00 0.00 +ATOM 454 H6 C3N 70 20.472 0.006 29.969 1.00 0.00 +TER +ATOM 455 N1 C3N 71 28.798 3.619 11.437 1.00 0.00 +ATOM 456 C2 C3N 71 28.903 4.265 10.510 1.00 0.00 +ATOM 457 C3 C3N 71 29.038 5.100 9.310 1.00 0.00 +ATOM 458 H4 C3N 71 29.998 5.598 9.323 1.00 0.00 +ATOM 459 H5 C3N 71 28.967 4.480 8.427 1.00 0.00 +ATOM 460 H6 C3N 71 28.249 5.841 9.295 1.00 0.00 +TER +ATOM 461 N1 C3N 72 15.377 3.653 28.395 1.00 0.00 +ATOM 462 C2 C3N 72 14.793 4.138 27.550 1.00 0.00 +ATOM 463 C3 C3N 72 14.038 4.764 26.459 1.00 0.00 +ATOM 464 H4 C3N 72 14.500 4.518 25.512 1.00 0.00 +ATOM 465 H5 C3N 72 13.020 4.400 26.468 1.00 0.00 +ATOM 466 H6 C3N 72 14.038 5.839 26.590 1.00 0.00 +TER +ATOM 467 N1 C3N 73 14.879 13.682 5.705 1.00 0.00 +ATOM 468 C2 C3N 73 14.685 12.588 5.939 1.00 0.00 +ATOM 469 C3 C3N 73 14.434 11.174 6.240 1.00 0.00 +ATOM 470 H4 C3N 73 14.519 11.011 7.306 1.00 0.00 +ATOM 471 H5 C3N 73 13.438 10.905 5.914 1.00 0.00 +ATOM 472 H6 C3N 73 15.160 10.560 5.723 1.00 0.00 +TER +ATOM 473 N1 C3N 74 2.210 16.187 17.139 1.00 0.00 +ATOM 474 C2 C3N 74 1.696 17.133 17.498 1.00 0.00 +ATOM 475 C3 C3N 74 1.032 18.357 17.961 1.00 0.00 +ATOM 476 H4 C3N 74 1.066 18.400 19.042 1.00 0.00 +ATOM 477 H5 C3N 74 1.537 19.221 17.551 1.00 0.00 +ATOM 478 H6 C3N 74 0.000 18.354 17.634 1.00 0.00 +TER +ATOM 479 N1 C3N 75 30.000 2.975 27.679 1.00 0.00 +ATOM 480 C2 C3N 75 29.791 3.922 28.269 1.00 0.00 +ATOM 481 C3 C3N 75 29.520 5.146 29.032 1.00 0.00 +ATOM 482 H4 C3N 75 29.908 6.000 28.494 1.00 0.00 +ATOM 483 H5 C3N 75 28.452 5.260 29.166 1.00 0.00 +ATOM 484 H6 C3N 75 30.000 5.082 30.000 1.00 0.00 +TER +ATOM 485 N1 C3N 76 11.193 2.751 19.017 1.00 0.00 +ATOM 486 C2 C3N 76 10.883 1.984 18.240 1.00 0.00 +ATOM 487 C3 C3N 76 10.484 0.990 17.236 1.00 0.00 +ATOM 488 H4 C3N 76 9.473 1.194 16.909 1.00 0.00 +ATOM 489 H5 C3N 76 11.154 1.043 16.388 1.00 0.00 +ATOM 490 H6 C3N 76 10.529 0.000 17.670 1.00 0.00 +TER +ATOM 491 N1 C3N 77 2.317 27.102 17.761 1.00 0.00 +ATOM 492 C2 C3N 77 2.140 28.113 17.278 1.00 0.00 +ATOM 493 C3 C3N 77 1.912 29.423 16.655 1.00 0.00 +ATOM 494 H4 C3N 77 1.485 29.284 15.671 1.00 0.00 +ATOM 495 H5 C3N 77 1.230 30.000 17.265 1.00 0.00 +ATOM 496 H6 C3N 77 2.852 29.950 16.568 1.00 0.00 +TER +ATOM 497 N1 C3N 78 26.215 22.839 4.164 1.00 0.00 +ATOM 498 C2 C3N 78 26.290 23.971 4.131 1.00 0.00 +ATOM 499 C3 C3N 78 26.387 25.435 4.086 1.00 0.00 +ATOM 500 H4 C3N 78 27.110 25.771 4.817 1.00 0.00 +ATOM 501 H5 C3N 78 26.700 25.747 3.099 1.00 0.00 +ATOM 502 H6 C3N 78 25.421 25.868 4.312 1.00 0.00 +TER +ATOM 503 N1 C3N 79 20.914 3.488 15.558 1.00 0.00 +ATOM 504 C2 C3N 79 21.982 3.698 15.237 1.00 0.00 +ATOM 505 C3 C3N 79 23.363 3.969 14.821 1.00 0.00 +ATOM 506 H4 C3N 79 23.944 4.280 15.679 1.00 0.00 +ATOM 507 H5 C3N 79 23.796 3.073 14.399 1.00 0.00 +ATOM 508 H6 C3N 79 23.369 4.756 14.078 1.00 0.00 +TER +ATOM 509 N1 C3N 80 26.659 8.673 9.249 1.00 0.00 +ATOM 510 C2 C3N 80 25.733 9.314 9.389 1.00 0.00 +ATOM 511 C3 C3N 80 24.534 10.142 9.571 1.00 0.00 +ATOM 512 H4 C3N 80 24.281 10.621 8.634 1.00 0.00 +ATOM 513 H5 C3N 80 23.710 9.520 9.891 1.00 0.00 +ATOM 514 H6 C3N 80 24.728 10.898 10.321 1.00 0.00 +TER +ATOM 515 N1 C3N 81 0.124 25.546 21.664 1.00 0.00 +ATOM 516 C2 C3N 81 0.554 26.541 21.329 1.00 0.00 +ATOM 517 C3 C3N 81 1.112 27.828 20.894 1.00 0.00 +ATOM 518 H4 C3N 81 0.305 28.514 20.673 1.00 0.00 +ATOM 519 H5 C3N 81 1.728 28.239 21.682 1.00 0.00 +ATOM 520 H6 C3N 81 1.712 27.680 20.006 1.00 0.00 +TER +ATOM 521 N1 C3N 82 0.000 12.540 20.524 1.00 0.00 +ATOM 522 C2 C3N 82 0.724 13.255 21.025 1.00 0.00 +ATOM 523 C3 C3N 82 1.661 14.181 21.674 1.00 0.00 +ATOM 524 H4 C3N 82 2.587 14.209 21.115 1.00 0.00 +ATOM 525 H5 C3N 82 1.228 15.172 21.703 1.00 0.00 +ATOM 526 H6 C3N 82 1.859 13.845 22.683 1.00 0.00 +TER +ATOM 527 N1 C3N 83 23.117 14.941 17.746 1.00 0.00 +ATOM 528 C2 C3N 83 23.979 15.619 18.038 1.00 0.00 +ATOM 529 C3 C3N 83 25.094 16.496 18.415 1.00 0.00 +ATOM 530 H4 C3N 83 25.813 15.936 18.997 1.00 0.00 +ATOM 531 H5 C3N 83 25.572 16.877 17.522 1.00 0.00 +ATOM 532 H6 C3N 83 24.719 17.323 19.004 1.00 0.00 +TER +ATOM 533 N1 C3N 84 22.258 16.727 3.979 1.00 0.00 +ATOM 534 C2 C3N 84 21.334 16.877 3.337 1.00 0.00 +ATOM 535 C3 C3N 84 20.139 17.072 2.507 1.00 0.00 +ATOM 536 H4 C3N 84 19.925 16.162 1.963 1.00 0.00 +ATOM 537 H5 C3N 84 19.297 17.320 3.139 1.00 0.00 +ATOM 538 H6 C3N 84 20.313 17.878 1.806 1.00 0.00 +TER +ATOM 539 N1 C3N 85 23.744 9.357 12.719 1.00 0.00 +ATOM 540 C2 C3N 85 22.860 8.880 12.191 1.00 0.00 +ATOM 541 C3 C3N 85 21.717 8.262 11.508 1.00 0.00 +ATOM 542 H4 C3N 85 21.324 8.948 10.770 1.00 0.00 +ATOM 543 H5 C3N 85 22.036 7.351 11.020 1.00 0.00 +ATOM 544 H6 C3N 85 20.946 8.032 12.232 1.00 0.00 +TER +ATOM 545 N1 C3N 86 12.088 9.587 5.251 1.00 0.00 +ATOM 546 C2 C3N 86 11.940 10.256 4.347 1.00 0.00 +ATOM 547 C3 C3N 86 11.748 11.121 3.176 1.00 0.00 +ATOM 548 H4 C3N 86 11.976 12.144 3.442 1.00 0.00 +ATOM 549 H5 C3N 86 12.404 10.801 2.378 1.00 0.00 +ATOM 550 H6 C3N 86 10.720 11.056 2.844 1.00 0.00 +TER +ATOM 551 N1 C3N 87 24.021 4.426 20.071 1.00 0.00 +ATOM 552 C2 C3N 87 23.781 5.365 19.480 1.00 0.00 +ATOM 553 C3 C3N 87 23.472 6.580 18.717 1.00 0.00 +ATOM 554 H4 C3N 87 23.284 6.319 17.684 1.00 0.00 +ATOM 555 H5 C3N 87 22.594 7.055 19.134 1.00 0.00 +ATOM 556 H6 C3N 87 24.310 7.262 18.769 1.00 0.00 +TER +ATOM 557 N1 C3N 88 26.836 7.246 16.957 1.00 0.00 +ATOM 558 C2 C3N 88 26.071 6.972 16.165 1.00 0.00 +ATOM 559 C3 C3N 88 25.080 6.616 15.142 1.00 0.00 +ATOM 560 H4 C3N 88 25.118 7.337 14.337 1.00 0.00 +ATOM 561 H5 C3N 88 25.298 5.630 14.754 1.00 0.00 +ATOM 562 H6 C3N 88 24.090 6.620 15.581 1.00 0.00 +TER +ATOM 563 N1 C3N 89 28.699 22.890 21.590 1.00 0.00 +ATOM 564 C2 C3N 89 28.937 22.165 22.430 1.00 0.00 +ATOM 565 C3 C3N 89 29.245 21.226 23.516 1.00 0.00 +ATOM 566 H4 C3N 89 28.349 21.032 24.091 1.00 0.00 +ATOM 567 H5 C3N 89 29.612 20.298 23.098 1.00 0.00 +ATOM 568 H6 C3N 89 30.001 21.655 24.160 1.00 0.00 +TER +ATOM 569 N1 C3N 90 4.296 2.116 18.468 1.00 0.00 +ATOM 570 C2 C3N 90 5.127 2.470 19.155 1.00 0.00 +ATOM 571 C3 C3N 90 6.203 2.928 20.043 1.00 0.00 +ATOM 572 H4 C3N 90 5.884 2.837 21.072 1.00 0.00 +ATOM 573 H5 C3N 90 7.085 2.323 19.884 1.00 0.00 +ATOM 574 H6 C3N 90 6.432 3.964 19.828 1.00 0.00 +TER +ATOM 575 N1 C3N 91 18.185 13.558 20.759 1.00 0.00 +ATOM 576 C2 C3N 91 17.412 12.760 20.528 1.00 0.00 +ATOM 577 C3 C3N 91 16.413 11.728 20.226 1.00 0.00 +ATOM 578 H4 C3N 91 16.155 11.199 21.135 1.00 0.00 +ATOM 579 H5 C3N 91 15.526 12.192 19.816 1.00 0.00 +ATOM 580 H6 C3N 91 16.820 11.029 19.507 1.00 0.00 +TER +ATOM 581 N1 C3N 92 10.755 26.404 24.541 1.00 0.00 +ATOM 582 C2 C3N 92 11.651 26.874 24.027 1.00 0.00 +ATOM 583 C3 C3N 92 12.812 27.480 23.364 1.00 0.00 +ATOM 584 H4 C3N 92 12.621 28.531 23.192 1.00 0.00 +ATOM 585 H5 C3N 92 13.686 27.371 23.992 1.00 0.00 +ATOM 586 H6 C3N 92 12.985 26.986 22.417 1.00 0.00 +TER +ATOM 587 N1 C3N 93 11.433 25.381 8.019 1.00 0.00 +ATOM 588 C2 C3N 93 11.441 24.271 7.786 1.00 0.00 +ATOM 589 C3 C3N 93 11.451 22.834 7.483 1.00 0.00 +ATOM 590 H4 C3N 93 10.494 22.403 7.745 1.00 0.00 +ATOM 591 H5 C3N 93 11.636 22.688 6.428 1.00 0.00 +ATOM 592 H6 C3N 93 12.232 22.350 8.056 1.00 0.00 +TER +ATOM 593 N1 C3N 94 0.010 15.625 25.583 1.00 0.00 +ATOM 594 C2 C3N 94 0.367 14.555 25.455 1.00 0.00 +ATOM 595 C3 C3N 94 0.828 13.171 25.289 1.00 0.00 +ATOM 596 H4 C3N 94 1.221 12.807 26.228 1.00 0.00 +ATOM 597 H5 C3N 94 0.000 12.549 24.979 1.00 0.00 +ATOM 598 H6 C3N 94 1.606 13.138 24.537 1.00 0.00 +TER +ATOM 599 N1 C3N 95 7.813 19.202 13.728 1.00 0.00 +ATOM 600 C2 C3N 95 6.901 18.670 13.313 1.00 0.00 +ATOM 601 C3 C3N 95 5.721 17.983 12.774 1.00 0.00 +ATOM 602 H4 C3N 95 5.560 17.063 13.319 1.00 0.00 +ATOM 603 H5 C3N 95 4.853 18.620 12.877 1.00 0.00 +ATOM 604 H6 C3N 95 5.881 17.758 11.727 1.00 0.00 +TER +ATOM 605 N1 C3N 96 6.566 29.579 6.964 1.00 0.00 +ATOM 606 C2 C3N 96 6.502 28.926 7.890 1.00 0.00 +ATOM 607 C3 C3N 96 6.419 28.081 9.088 1.00 0.00 +ATOM 608 H4 C3N 96 7.317 27.483 9.170 1.00 0.00 +ATOM 609 H5 C3N 96 6.322 28.706 9.965 1.00 0.00 +ATOM 610 H6 C3N 96 5.559 27.430 9.012 1.00 0.00 +TER +ATOM 611 N1 C3N 97 5.972 6.423 17.620 1.00 0.00 +ATOM 612 C2 C3N 97 7.099 6.420 17.749 1.00 0.00 +ATOM 613 C3 C3N 97 8.558 6.416 17.915 1.00 0.00 +ATOM 614 H4 C3N 97 8.899 5.404 18.090 1.00 0.00 +ATOM 615 H5 C3N 97 9.025 6.804 17.020 1.00 0.00 +ATOM 616 H6 C3N 97 8.827 7.037 18.760 1.00 0.00 +TER +ATOM 617 N1 C3N 98 20.467 30.011 23.875 1.00 0.00 +ATOM 618 C2 C3N 98 21.048 29.654 22.967 1.00 0.00 +ATOM 619 C3 C3N 98 21.799 29.194 21.793 1.00 0.00 +ATOM 620 H4 C3N 98 21.276 28.366 21.332 1.00 0.00 +ATOM 621 H5 C3N 98 21.890 30.003 21.081 1.00 0.00 +ATOM 622 H6 C3N 98 22.785 28.871 22.099 1.00 0.00 +TER +ATOM 623 N1 C3N 99 29.300 20.162 13.786 1.00 0.00 +ATOM 624 C2 C3N 99 28.770 19.160 13.837 1.00 0.00 +ATOM 625 C3 C3N 99 28.084 17.863 13.905 1.00 0.00 +ATOM 626 H4 C3N 99 27.550 17.689 12.980 1.00 0.00 +ATOM 627 H5 C3N 99 28.811 17.077 14.054 1.00 0.00 +ATOM 628 H6 C3N 99 27.383 17.868 14.729 1.00 0.00 +TER +ATOM 629 N1 C3N 100 27.111 21.075 3.537 1.00 0.00 +ATOM 630 C2 C3N 100 26.749 20.015 3.720 1.00 0.00 +ATOM 631 C3 C3N 100 26.279 18.644 3.955 1.00 0.00 +ATOM 632 H4 C3N 100 27.050 18.081 4.466 1.00 0.00 +ATOM 633 H5 C3N 100 25.386 18.667 4.565 1.00 0.00 +ATOM 634 H6 C3N 100 26.057 18.170 3.008 1.00 0.00 +TER +ATOM 635 N1 C3N 101 9.422 18.736 26.943 1.00 0.00 +ATOM 636 C2 C3N 101 9.696 19.423 27.804 1.00 0.00 +ATOM 637 C3 C3N 101 10.051 20.311 28.917 1.00 0.00 +ATOM 638 H4 C3N 101 9.166 20.831 29.260 1.00 0.00 +ATOM 639 H5 C3N 101 10.462 19.727 29.729 1.00 0.00 +ATOM 640 H6 C3N 101 10.785 21.033 28.584 1.00 0.00 +TER +ATOM 641 N1 C3N 102 8.450 3.825 19.429 1.00 0.00 +ATOM 642 C2 C3N 102 9.043 3.112 20.084 1.00 0.00 +ATOM 643 C3 C3N 102 9.808 2.189 20.931 1.00 0.00 +ATOM 644 H4 C3N 102 10.685 2.694 21.313 1.00 0.00 +ATOM 645 H5 C3N 102 9.193 1.861 21.757 1.00 0.00 +ATOM 646 H6 C3N 102 10.114 1.331 20.346 1.00 0.00 +TER +ATOM 647 N1 C3N 103 15.431 12.709 24.795 1.00 0.00 +ATOM 648 C2 C3N 103 14.761 12.122 24.091 1.00 0.00 +ATOM 649 C3 C3N 103 13.894 11.365 23.179 1.00 0.00 +ATOM 650 H4 C3N 103 13.341 10.624 23.740 1.00 0.00 +ATOM 651 H5 C3N 103 13.202 12.040 22.694 1.00 0.00 +ATOM 652 H6 C3N 103 14.501 10.871 22.432 1.00 0.00 +TER +ATOM 653 N1 C3N 104 1.379 25.100 4.589 1.00 0.00 +ATOM 654 C2 C3N 104 2.182 25.389 5.336 1.00 0.00 +ATOM 655 C3 C3N 104 3.222 25.764 6.302 1.00 0.00 +ATOM 656 H4 C3N 104 2.856 25.604 7.307 1.00 0.00 +ATOM 657 H5 C3N 104 4.103 25.158 6.139 1.00 0.00 +ATOM 658 H6 C3N 104 3.475 26.809 6.174 1.00 0.00 +TER +ATOM 659 N1 C3N 105 28.922 14.837 2.303 1.00 0.00 +ATOM 660 C2 C3N 105 29.038 15.718 1.598 1.00 0.00 +ATOM 661 C3 C3N 105 29.189 16.858 0.685 1.00 0.00 +ATOM 662 H4 C3N 105 29.402 17.752 1.257 1.00 0.00 +ATOM 663 H5 C3N 105 30.002 16.667 -0.001 1.00 0.00 +ATOM 664 H6 C3N 105 28.272 16.998 0.128 1.00 0.00 +TER +ATOM 665 N1 C3N 106 13.281 8.817 3.158 1.00 0.00 +ATOM 666 C2 C3N 106 13.720 8.911 2.116 1.00 0.00 +ATOM 667 C3 C3N 106 14.288 9.035 0.768 1.00 0.00 +ATOM 668 H4 C3N 106 13.895 8.248 0.137 1.00 0.00 +ATOM 669 H5 C3N 106 14.024 9.997 0.351 1.00 0.00 +ATOM 670 H6 C3N 106 15.366 8.948 0.821 1.00 0.00 +TER +ATOM 671 N1 C3N 107 8.945 18.132 12.475 1.00 0.00 +ATOM 672 C2 C3N 107 8.418 17.201 12.854 1.00 0.00 +ATOM 673 C3 C3N 107 7.733 15.999 13.345 1.00 0.00 +ATOM 674 H4 C3N 107 8.437 15.178 13.393 1.00 0.00 +ATOM 675 H5 C3N 107 7.333 16.188 14.332 1.00 0.00 +ATOM 676 H6 C3N 107 6.927 15.742 12.671 1.00 0.00 +TER +ATOM 677 N1 C3N 108 20.761 3.435 8.118 1.00 0.00 +ATOM 678 C2 C3N 108 21.316 2.596 7.591 1.00 0.00 +ATOM 679 C3 C3N 108 22.031 1.511 6.909 1.00 0.00 +ATOM 680 H4 C3N 108 23.058 1.486 7.251 1.00 0.00 +ATOM 681 H5 C3N 108 21.554 0.567 7.132 1.00 0.00 +ATOM 682 H6 C3N 108 22.012 1.682 5.841 1.00 0.00 +TER +ATOM 683 N1 C3N 109 21.239 12.443 18.495 1.00 0.00 +ATOM 684 C2 C3N 109 21.434 11.514 17.873 1.00 0.00 +ATOM 685 C3 C3N 109 21.686 10.312 17.069 1.00 0.00 +ATOM 686 H4 C3N 109 21.821 10.593 16.033 1.00 0.00 +ATOM 687 H5 C3N 109 22.579 9.818 17.427 1.00 0.00 +ATOM 688 H6 C3N 109 20.843 9.638 17.152 1.00 0.00 +TER +ATOM 689 N1 C3N 110 18.668 29.873 10.251 1.00 0.00 +ATOM 690 C2 C3N 110 18.523 28.916 10.843 1.00 0.00 +ATOM 691 C3 C3N 110 18.334 27.679 11.610 1.00 0.00 +ATOM 692 H4 C3N 110 19.013 26.921 11.245 1.00 0.00 +ATOM 693 H5 C3N 110 18.533 27.868 12.656 1.00 0.00 +ATOM 694 H6 C3N 110 17.314 27.335 11.494 1.00 0.00 +TER +ATOM 695 N1 C3N 111 29.662 21.739 18.651 1.00 0.00 +ATOM 696 C2 C3N 111 29.565 22.041 17.561 1.00 0.00 +ATOM 697 C3 C3N 111 29.438 22.432 16.152 1.00 0.00 +ATOM 698 H4 C3N 111 29.823 21.641 15.522 1.00 0.00 +ATOM 699 H5 C3N 111 28.397 22.606 15.917 1.00 0.00 +ATOM 700 H6 C3N 111 30.003 23.339 15.977 1.00 0.00 +TER +ATOM 701 N1 C3N 112 4.575 13.999 21.067 1.00 0.00 +ATOM 702 C2 C3N 112 5.093 15.001 20.943 1.00 0.00 +ATOM 703 C3 C3N 112 5.764 16.297 20.784 1.00 0.00 +ATOM 704 H4 C3N 112 5.601 16.667 19.780 1.00 0.00 +ATOM 705 H5 C3N 112 5.361 17.003 21.498 1.00 0.00 +ATOM 706 H6 C3N 112 6.826 16.178 20.955 1.00 0.00 +TER +ATOM 707 N1 C3N 113 4.865 22.839 11.663 1.00 0.00 +ATOM 708 C2 C3N 113 4.055 22.094 11.388 1.00 0.00 +ATOM 709 C3 C3N 113 3.007 21.130 11.031 1.00 0.00 +ATOM 710 H4 C3N 113 2.759 20.530 11.897 1.00 0.00 +ATOM 711 H5 C3N 113 2.126 21.661 10.697 1.00 0.00 +ATOM 712 H6 C3N 113 3.363 20.486 10.238 1.00 0.00 +TER +ATOM 713 N1 C3N 114 25.615 9.184 13.403 1.00 0.00 +ATOM 714 C2 C3N 114 26.541 8.568 13.627 1.00 0.00 +ATOM 715 C3 C3N 114 27.739 7.769 13.915 1.00 0.00 +ATOM 716 H4 C3N 114 28.040 7.929 14.942 1.00 0.00 +ATOM 717 H5 C3N 114 27.520 6.721 13.763 1.00 0.00 +ATOM 718 H6 C3N 114 28.541 8.070 13.254 1.00 0.00 +TER +ATOM 719 N1 C3N 115 24.226 5.908 12.366 1.00 0.00 +ATOM 720 C2 C3N 115 24.411 6.153 11.274 1.00 0.00 +ATOM 721 C3 C3N 115 24.652 6.468 9.860 1.00 0.00 +ATOM 722 H4 C3N 115 24.489 7.525 9.693 1.00 0.00 +ATOM 723 H5 C3N 115 25.671 6.215 9.601 1.00 0.00 +ATOM 724 H6 C3N 115 23.971 5.898 9.242 1.00 0.00 +TER +ATOM 725 N1 C3N 116 29.083 9.909 23.754 1.00 0.00 +ATOM 726 C2 C3N 116 28.020 9.887 24.149 1.00 0.00 +ATOM 727 C3 C3N 116 26.643 9.859 24.659 1.00 0.00 +ATOM 728 H4 C3N 116 26.636 9.437 25.655 1.00 0.00 +ATOM 729 H5 C3N 116 26.249 10.866 24.692 1.00 0.00 +ATOM 730 H6 C3N 116 26.029 9.253 24.006 1.00 0.00 +TER +ATOM 731 N1 C3N 117 10.038 18.741 18.200 1.00 0.00 +ATOM 732 C2 C3N 117 9.002 18.514 18.604 1.00 0.00 +ATOM 733 C3 C3N 117 7.661 18.220 19.125 1.00 0.00 +ATOM 734 H4 C3N 117 7.747 17.723 20.083 1.00 0.00 +ATOM 735 H5 C3N 117 7.110 19.143 19.247 1.00 0.00 +ATOM 736 H6 C3N 117 7.137 17.576 18.432 1.00 0.00 +TER +ATOM 737 N1 C3N 118 1.791 15.497 24.407 1.00 0.00 +ATOM 738 C2 C3N 118 2.649 14.832 24.740 1.00 0.00 +ATOM 739 C3 C3N 118 3.758 13.972 25.170 1.00 0.00 +ATOM 740 H4 C3N 118 3.393 13.239 25.877 1.00 0.00 +ATOM 741 H5 C3N 118 4.178 13.467 24.311 1.00 0.00 +ATOM 742 H6 C3N 118 4.522 14.577 25.641 1.00 0.00 +TER +ATOM 743 N1 C3N 119 11.673 10.404 26.607 1.00 0.00 +ATOM 744 C2 C3N 119 12.508 9.681 26.347 1.00 0.00 +ATOM 745 C3 C3N 119 13.588 8.744 26.012 1.00 0.00 +ATOM 746 H4 C3N 119 14.083 9.073 25.108 1.00 0.00 +ATOM 747 H5 C3N 119 14.303 8.711 26.823 1.00 0.00 +ATOM 748 H6 C3N 119 13.174 7.757 25.856 1.00 0.00 +TER +ATOM 749 N1 C3N 120 26.460 14.052 3.347 1.00 0.00 +ATOM 750 C2 C3N 120 25.443 14.016 3.848 1.00 0.00 +ATOM 751 C3 C3N 120 24.126 13.969 4.497 1.00 0.00 +ATOM 752 H4 C3N 120 23.901 14.937 4.925 1.00 0.00 +ATOM 753 H5 C3N 120 23.372 13.715 3.765 1.00 0.00 +ATOM 754 H6 C3N 120 24.136 13.223 5.280 1.00 0.00 +TER +ATOM 755 N1 C3N 121 24.709 29.996 22.569 1.00 0.00 +ATOM 756 C2 C3N 121 25.801 29.748 22.750 1.00 0.00 +ATOM 757 C3 C3N 121 27.214 29.426 22.985 1.00 0.00 +ATOM 758 H4 C3N 121 27.816 29.843 22.189 1.00 0.00 +ATOM 759 H5 C3N 121 27.528 29.846 23.931 1.00 0.00 +ATOM 760 H6 C3N 121 27.341 28.352 23.007 1.00 0.00 +TER +ATOM 761 N1 C3N 122 -0.003 15.561 23.230 1.00 0.00 +ATOM 762 C2 C3N 122 0.246 16.559 23.712 1.00 0.00 +ATOM 763 C3 C3N 122 0.568 17.849 24.333 1.00 0.00 +ATOM 764 H4 C3N 122 0.297 17.823 25.380 1.00 0.00 +ATOM 765 H5 C3N 122 1.629 18.040 24.241 1.00 0.00 +ATOM 766 H6 C3N 122 0.015 18.636 23.838 1.00 0.00 +TER +ATOM 767 N1 C3N 123 3.769 14.345 14.380 1.00 0.00 +ATOM 768 C2 C3N 123 2.844 14.195 15.021 1.00 0.00 +ATOM 769 C3 C3N 123 1.649 14.001 15.851 1.00 0.00 +ATOM 770 H4 C3N 123 0.899 14.732 15.579 1.00 0.00 +ATOM 771 H5 C3N 123 1.257 13.006 15.693 1.00 0.00 +ATOM 772 H6 C3N 123 1.909 14.125 16.894 1.00 0.00 +TER +ATOM 773 N1 C3N 124 17.699 5.494 4.616 1.00 0.00 +ATOM 774 C2 C3N 124 18.573 4.771 4.566 1.00 0.00 +ATOM 775 C3 C3N 124 19.705 3.838 4.501 1.00 0.00 +ATOM 776 H4 C3N 124 19.372 2.896 4.087 1.00 0.00 +ATOM 777 H5 C3N 124 20.481 4.254 3.873 1.00 0.00 +ATOM 778 H6 C3N 124 20.096 3.675 5.497 1.00 0.00 +TER +ATOM 779 N1 C3N 125 30.000 27.956 6.107 1.00 0.00 +ATOM 780 C2 C3N 125 29.113 28.418 6.643 1.00 0.00 +ATOM 781 C3 C3N 125 27.965 29.015 7.337 1.00 0.00 +ATOM 782 H4 C3N 125 27.560 29.820 6.738 1.00 0.00 +ATOM 783 H5 C3N 125 27.203 28.262 7.489 1.00 0.00 +ATOM 784 H6 C3N 125 28.284 29.404 8.294 1.00 0.00 +TER +ATOM 785 N1 C3N 126 13.716 30.000 5.631 1.00 0.00 +ATOM 786 C2 C3N 126 14.500 29.457 5.017 1.00 0.00 +ATOM 787 C3 C3N 126 15.515 28.755 4.222 1.00 0.00 +ATOM 788 H4 C3N 126 16.344 28.476 4.859 1.00 0.00 +ATOM 789 H5 C3N 126 15.081 27.865 3.787 1.00 0.00 +ATOM 790 H6 C3N 126 15.870 29.405 3.433 1.00 0.00 +TER +ATOM 791 N1 C3N 127 6.985 10.177 11.525 1.00 0.00 +ATOM 792 C2 C3N 127 6.943 10.381 10.409 1.00 0.00 +ATOM 793 C3 C3N 127 6.889 10.645 8.966 1.00 0.00 +ATOM 794 H4 C3N 127 6.698 11.697 8.799 1.00 0.00 +ATOM 795 H5 C3N 127 7.833 10.374 8.513 1.00 0.00 +ATOM 796 H6 C3N 127 6.095 10.060 8.522 1.00 0.00 +TER +ATOM 797 N1 C3N 128 0.306 19.121 26.904 1.00 0.00 +ATOM 798 C2 C3N 128 0.597 19.777 26.025 1.00 0.00 +ATOM 799 C3 C3N 128 0.974 20.625 24.888 1.00 0.00 +ATOM 800 H4 C3N 128 1.604 21.434 25.234 1.00 0.00 +ATOM 801 H5 C3N 128 1.514 20.035 24.160 1.00 0.00 +ATOM 802 H6 C3N 128 0.082 21.034 24.431 1.00 0.00 +TER +ATOM 803 N1 C3N 129 10.335 12.432 30.001 1.00 0.00 +ATOM 804 C2 C3N 129 10.980 13.294 29.641 1.00 0.00 +ATOM 805 C3 C3N 129 11.814 14.408 29.175 1.00 0.00 +ATOM 806 H4 C3N 129 12.020 15.074 30.002 1.00 0.00 +ATOM 807 H5 C3N 129 12.745 14.023 28.782 1.00 0.00 +ATOM 808 H6 C3N 129 11.291 14.950 28.398 1.00 0.00 +TER +ATOM 809 N1 C3N 130 2.894 13.259 0.418 1.00 0.00 +ATOM 810 C2 C3N 130 1.938 12.874 0.894 1.00 0.00 +ATOM 811 C3 C3N 130 0.700 12.377 1.508 1.00 0.00 +ATOM 812 H4 C3N 130 0.924 11.955 2.479 1.00 0.00 +ATOM 813 H5 C3N 130 0.000 13.193 1.621 1.00 0.00 +ATOM 814 H6 C3N 130 0.265 11.613 0.876 1.00 0.00 +TER +ATOM 815 N1 C3N 131 0.000 27.139 4.076 1.00 0.00 +ATOM 816 C2 C3N 131 0.562 28.006 3.607 1.00 0.00 +ATOM 817 C3 C3N 131 1.288 29.129 3.000 1.00 0.00 +ATOM 818 H4 C3N 131 2.331 28.866 2.889 1.00 0.00 +ATOM 819 H5 C3N 131 0.866 29.349 2.029 1.00 0.00 +ATOM 820 H6 C3N 131 1.202 30.000 3.636 1.00 0.00 +TER +ATOM 821 N1 C3N 132 8.336 28.670 10.415 1.00 0.00 +ATOM 822 C2 C3N 132 9.423 28.984 10.318 1.00 0.00 +ATOM 823 C3 C3N 132 10.828 29.389 10.193 1.00 0.00 +ATOM 824 H4 C3N 132 10.960 29.957 9.281 1.00 0.00 +ATOM 825 H5 C3N 132 11.105 30.000 11.041 1.00 0.00 +ATOM 826 H6 C3N 132 11.456 28.508 10.162 1.00 0.00 +TER +ATOM 827 N1 C3N 133 12.338 14.482 3.388 1.00 0.00 +ATOM 828 C2 C3N 133 13.112 13.736 3.024 1.00 0.00 +ATOM 829 C3 C3N 133 14.114 12.772 2.552 1.00 0.00 +ATOM 830 H4 C3N 133 14.394 12.116 3.366 1.00 0.00 +ATOM 831 H5 C3N 133 13.700 12.186 1.743 1.00 0.00 +ATOM 832 H6 C3N 133 14.989 13.303 2.201 1.00 0.00 +TER +ATOM 833 N1 C3N 134 18.012 30.000 0.718 1.00 0.00 +ATOM 834 C2 C3N 134 18.124 29.453 1.705 1.00 0.00 +ATOM 835 C3 C3N 134 18.271 28.745 2.983 1.00 0.00 +ATOM 836 H4 C3N 134 17.394 28.139 3.163 1.00 0.00 +ATOM 837 H5 C3N 134 19.146 28.111 2.947 1.00 0.00 +ATOM 838 H6 C3N 134 18.381 29.465 3.784 1.00 0.00 +TER +ATOM 839 N1 C3N 135 19.042 14.919 25.020 1.00 0.00 +ATOM 840 C2 C3N 135 18.164 14.818 24.308 1.00 0.00 +ATOM 841 C3 C3N 135 17.027 14.686 23.389 1.00 0.00 +ATOM 842 H4 C3N 135 17.358 14.874 22.376 1.00 0.00 +ATOM 843 H5 C3N 135 16.622 13.686 23.455 1.00 0.00 +ATOM 844 H6 C3N 135 16.262 15.404 23.655 1.00 0.00 +TER +ATOM 845 N1 C3N 136 25.043 16.131 20.833 1.00 0.00 +ATOM 846 C2 C3N 136 25.168 16.756 21.772 1.00 0.00 +ATOM 847 C3 C3N 136 25.330 17.565 22.987 1.00 0.00 +ATOM 848 H4 C3N 136 25.063 16.973 23.852 1.00 0.00 +ATOM 849 H5 C3N 136 26.360 17.884 23.073 1.00 0.00 +ATOM 850 H6 C3N 136 24.687 18.433 22.931 1.00 0.00 +TER +ATOM 851 N1 C3N 137 7.093 4.181 13.967 1.00 0.00 +ATOM 852 C2 C3N 137 8.059 3.607 14.130 1.00 0.00 +ATOM 853 C3 C3N 137 9.308 2.866 14.342 1.00 0.00 +ATOM 854 H4 C3N 137 9.492 2.220 13.494 1.00 0.00 +ATOM 855 H5 C3N 137 10.128 3.562 14.448 1.00 0.00 +ATOM 856 H6 C3N 137 9.225 2.267 15.239 1.00 0.00 +TER +ATOM 857 N1 C3N 138 8.130 10.786 24.468 1.00 0.00 +ATOM 858 C2 C3N 138 8.715 11.385 23.702 1.00 0.00 +ATOM 859 C3 C3N 138 9.470 12.161 22.710 1.00 0.00 +ATOM 860 H4 C3N 138 10.519 11.902 22.773 1.00 0.00 +ATOM 861 H5 C3N 138 9.102 11.937 21.719 1.00 0.00 +ATOM 862 H6 C3N 138 9.349 13.218 22.910 1.00 0.00 +TER +ATOM 863 N1 C3N 139 7.582 25.578 30.000 1.00 0.00 +ATOM 864 C2 C3N 139 7.459 24.475 29.761 1.00 0.00 +ATOM 865 C3 C3N 139 7.301 23.049 29.451 1.00 0.00 +ATOM 866 H4 C3N 139 6.458 22.652 30.001 1.00 0.00 +ATOM 867 H5 C3N 139 7.128 22.927 28.390 1.00 0.00 +ATOM 868 H6 C3N 139 8.199 22.516 29.734 1.00 0.00 +TER +ATOM 869 N1 C3N 140 26.104 23.766 0.000 1.00 0.00 +ATOM 870 C2 C3N 140 25.319 23.029 0.358 1.00 0.00 +ATOM 871 C3 C3N 140 24.304 22.075 0.822 1.00 0.00 +ATOM 872 H4 C3N 140 23.651 21.815 0.000 1.00 0.00 +ATOM 873 H5 C3N 140 24.789 21.182 1.192 1.00 0.00 +ATOM 874 H6 C3N 140 23.723 22.524 1.616 1.00 0.00 +TER +ATOM 875 N1 C3N 141 19.711 23.382 26.022 1.00 0.00 +ATOM 876 C2 C3N 141 19.739 24.413 25.549 1.00 0.00 +ATOM 877 C3 C3N 141 19.776 25.747 24.936 1.00 0.00 +ATOM 878 H4 C3N 141 19.511 26.491 25.675 1.00 0.00 +ATOM 879 H5 C3N 141 20.771 25.946 24.564 1.00 0.00 +ATOM 880 H6 C3N 141 19.070 25.787 24.116 1.00 0.00 +TER +ATOM 881 N1 C3N 142 13.705 4.608 6.578 1.00 0.00 +ATOM 882 C2 C3N 142 13.343 5.546 6.053 1.00 0.00 +ATOM 883 C3 C3N 142 12.876 6.761 5.373 1.00 0.00 +ATOM 884 H4 C3N 142 11.801 6.838 5.471 1.00 0.00 +ATOM 885 H5 C3N 142 13.341 7.628 5.821 1.00 0.00 +ATOM 886 H6 C3N 142 13.139 6.711 4.324 1.00 0.00 +TER +ATOM 887 N1 C3N 143 13.601 21.909 16.755 1.00 0.00 +ATOM 888 C2 C3N 143 13.170 22.845 16.281 1.00 0.00 +ATOM 889 C3 C3N 143 12.613 24.057 15.668 1.00 0.00 +ATOM 890 H4 C3N 143 12.176 23.809 14.710 1.00 0.00 +ATOM 891 H5 C3N 143 11.852 24.472 16.315 1.00 0.00 +ATOM 892 H6 C3N 143 13.401 24.785 15.526 1.00 0.00 +TER +ATOM 893 N1 C3N 144 15.052 19.682 1.947 1.00 0.00 +ATOM 894 C2 C3N 144 14.438 18.770 2.227 1.00 0.00 +ATOM 895 C3 C3N 144 13.644 17.589 2.587 1.00 0.00 +ATOM 896 H4 C3N 144 13.362 17.649 3.630 1.00 0.00 +ATOM 897 H5 C3N 144 12.753 17.551 1.975 1.00 0.00 +ATOM 898 H6 C3N 144 14.231 16.695 2.424 1.00 0.00 +TER +ATOM 899 N1 C3N 145 21.168 3.833 29.736 1.00 0.00 +ATOM 900 C2 C3N 145 20.790 4.281 28.764 1.00 0.00 +ATOM 901 C3 C3N 145 20.299 4.860 27.507 1.00 0.00 +ATOM 902 H4 C3N 145 20.769 5.821 27.345 1.00 0.00 +ATOM 903 H5 C3N 145 20.540 4.198 26.686 1.00 0.00 +ATOM 904 H6 C3N 145 19.226 4.989 27.564 1.00 0.00 +TER +ATOM 905 N1 C3N 146 5.485 0.279 30.000 1.00 0.00 +ATOM 906 C2 C3N 146 5.235 1.318 29.619 1.00 0.00 +ATOM 907 C3 C3N 146 4.911 2.662 29.124 1.00 0.00 +ATOM 908 H4 C3N 146 4.763 3.329 29.963 1.00 0.00 +ATOM 909 H5 C3N 146 5.725 3.028 28.513 1.00 0.00 +ATOM 910 H6 C3N 146 4.006 2.621 28.533 1.00 0.00 +TER +ATOM 911 N1 C3N 147 18.281 18.854 27.527 1.00 0.00 +ATOM 912 C2 C3N 147 18.473 19.941 27.262 1.00 0.00 +ATOM 913 C3 C3N 147 18.721 21.346 26.918 1.00 0.00 +ATOM 914 H4 C3N 147 18.573 21.963 27.794 1.00 0.00 +ATOM 915 H5 C3N 147 19.737 21.458 26.566 1.00 0.00 +ATOM 916 H6 C3N 147 18.034 21.655 26.141 1.00 0.00 +TER +ATOM 917 N1 C3N 148 3.826 2.417 7.887 1.00 0.00 +ATOM 918 C2 C3N 148 3.052 3.181 8.211 1.00 0.00 +ATOM 919 C3 C3N 148 2.051 4.169 8.632 1.00 0.00 +ATOM 920 H4 C3N 148 1.753 4.765 7.780 1.00 0.00 +ATOM 921 H5 C3N 148 1.187 3.659 9.034 1.00 0.00 +ATOM 922 H6 C3N 148 2.476 4.813 9.391 1.00 0.00 +TER +ATOM 923 N1 C3N 149 2.148 7.331 6.308 1.00 0.00 +ATOM 924 C2 C3N 149 1.571 8.209 5.878 1.00 0.00 +ATOM 925 C3 C3N 149 0.825 9.344 5.320 1.00 0.00 +ATOM 926 H4 C3N 149 0.410 9.934 6.126 1.00 0.00 +ATOM 927 H5 C3N 149 1.490 9.959 4.729 1.00 0.00 +ATOM 928 H6 C3N 149 0.023 8.976 4.694 1.00 0.00 +TER +ATOM 929 N1 C3N 150 10.058 6.585 29.899 1.00 0.00 +ATOM 930 C2 C3N 150 9.352 5.733 29.646 1.00 0.00 +ATOM 931 C3 C3N 150 8.438 4.632 29.317 1.00 0.00 +ATOM 932 H4 C3N 150 8.958 3.689 29.418 1.00 0.00 +ATOM 933 H5 C3N 150 7.592 4.651 29.992 1.00 0.00 +ATOM 934 H6 C3N 150 8.089 4.744 28.299 1.00 0.00 +TER +ATOM 935 N1 C3N 151 20.110 16.938 20.027 1.00 0.00 +ATOM 936 C2 C3N 151 20.865 16.140 20.310 1.00 0.00 +ATOM 937 C3 C3N 151 21.842 15.108 20.676 1.00 0.00 +ATOM 938 H4 C3N 151 21.568 14.170 20.210 1.00 0.00 +ATOM 939 H5 C3N 151 22.826 15.404 20.337 1.00 0.00 +ATOM 940 H6 C3N 151 21.853 14.986 21.751 1.00 0.00 +TER +ATOM 941 N1 C3N 152 27.412 15.779 14.651 1.00 0.00 +ATOM 942 C2 C3N 152 26.357 16.145 14.850 1.00 0.00 +ATOM 943 C3 C3N 152 24.992 16.621 15.108 1.00 0.00 +ATOM 944 H4 C3N 152 24.478 15.914 15.746 1.00 0.00 +ATOM 945 H5 C3N 152 25.031 17.585 15.596 1.00 0.00 +ATOM 946 H6 C3N 152 24.458 16.713 14.171 1.00 0.00 +TER +ATOM 947 N1 C3N 153 23.149 9.482 19.605 1.00 0.00 +ATOM 948 C2 C3N 153 22.932 9.246 20.694 1.00 0.00 +ATOM 949 C3 C3N 153 22.650 8.941 22.102 1.00 0.00 +ATOM 950 H4 C3N 153 23.503 8.441 22.541 1.00 0.00 +ATOM 951 H5 C3N 153 22.456 9.860 22.639 1.00 0.00 +ATOM 952 H6 C3N 153 21.783 8.296 22.165 1.00 0.00 +TER +ATOM 953 N1 C3N 154 5.707 17.779 9.502 1.00 0.00 +ATOM 954 C2 C3N 154 5.717 16.760 10.002 1.00 0.00 +ATOM 955 C3 C3N 154 5.729 15.442 10.648 1.00 0.00 +ATOM 956 H4 C3N 154 6.752 15.114 10.780 1.00 0.00 +ATOM 957 H5 C3N 154 5.245 15.508 11.613 1.00 0.00 +ATOM 958 H6 C3N 154 5.201 14.731 10.028 1.00 0.00 +TER +ATOM 959 N1 C3N 155 10.454 19.502 22.573 1.00 0.00 +ATOM 960 C2 C3N 155 9.597 19.486 23.318 1.00 0.00 +ATOM 961 C3 C3N 155 8.489 19.464 24.280 1.00 0.00 +ATOM 962 H4 C3N 155 8.356 20.452 24.700 1.00 0.00 +ATOM 963 H5 C3N 155 7.580 19.161 23.778 1.00 0.00 +ATOM 964 H6 C3N 155 8.713 18.763 25.073 1.00 0.00 +TER +ATOM 965 N1 C3N 156 15.772 27.664 24.748 1.00 0.00 +ATOM 966 C2 C3N 156 15.594 28.160 23.743 1.00 0.00 +ATOM 967 C3 C3N 156 15.364 28.802 22.442 1.00 0.00 +ATOM 968 H4 C3N 156 14.327 28.683 22.159 1.00 0.00 +ATOM 969 H5 C3N 156 15.600 29.855 22.512 1.00 0.00 +ATOM 970 H6 C3N 156 15.996 28.340 21.695 1.00 0.00 +TER +ATOM 971 N1 C3N 157 9.183 20.646 13.930 1.00 0.00 +ATOM 972 C2 C3N 157 9.934 19.802 14.038 1.00 0.00 +ATOM 973 C3 C3N 157 10.905 18.709 14.178 1.00 0.00 +ATOM 974 H4 C3N 157 11.867 19.031 13.801 1.00 0.00 +ATOM 975 H5 C3N 157 10.998 18.440 15.221 1.00 0.00 +ATOM 976 H6 C3N 157 10.566 17.851 13.613 1.00 0.00 +TER +ATOM 977 N1 C3N 158 22.520 29.995 16.275 1.00 0.00 +ATOM 978 C2 C3N 158 22.332 29.393 15.332 1.00 0.00 +ATOM 979 C3 C3N 158 22.090 28.613 14.112 1.00 0.00 +ATOM 980 H4 C3N 158 21.866 29.284 13.293 1.00 0.00 +ATOM 981 H5 C3N 158 22.970 28.033 13.872 1.00 0.00 +ATOM 982 H6 C3N 158 21.252 27.946 14.270 1.00 0.00 +TER +ATOM 983 N1 C3N 159 21.827 4.865 18.503 1.00 0.00 +ATOM 984 C2 C3N 159 21.826 4.297 19.485 1.00 0.00 +ATOM 985 C3 C3N 159 21.824 3.560 20.755 1.00 0.00 +ATOM 986 H4 C3N 159 22.263 4.175 21.530 1.00 0.00 +ATOM 987 H5 C3N 159 20.807 3.311 21.027 1.00 0.00 +ATOM 988 H6 C3N 159 22.401 2.651 20.647 1.00 0.00 +TER +ATOM 989 N1 C3N 160 12.287 24.105 22.894 1.00 0.00 +ATOM 990 C2 C3N 160 12.064 23.031 22.600 1.00 0.00 +ATOM 991 C3 C3N 160 11.776 21.644 22.218 1.00 0.00 +ATOM 992 H4 C3N 160 12.297 20.970 22.885 1.00 0.00 +ATOM 993 H5 C3N 160 10.711 21.464 22.284 1.00 0.00 +ATOM 994 H6 C3N 160 12.107 21.472 21.202 1.00 0.00 +TER +ATOM 995 N1 C3N 161 14.522 18.182 8.323 1.00 0.00 +ATOM 996 C2 C3N 161 14.332 19.223 8.733 1.00 0.00 +ATOM 997 C3 C3N 161 14.086 20.570 9.262 1.00 0.00 +ATOM 998 H4 C3N 161 14.352 20.600 10.310 1.00 0.00 +ATOM 999 H5 C3N 161 14.685 21.287 8.718 1.00 0.00 +ATOM 1000 H6 C3N 161 13.038 20.816 9.150 1.00 0.00 +TER +ATOM 1001 N1 C3N 162 20.376 29.419 4.193 1.00 0.00 +ATOM 1002 C2 C3N 162 20.238 28.369 4.602 1.00 0.00 +ATOM 1003 C3 C3N 162 20.058 27.011 5.130 1.00 0.00 +ATOM 1004 H4 C3N 162 20.752 26.846 5.944 1.00 0.00 +ATOM 1005 H5 C3N 162 19.045 26.894 5.491 1.00 0.00 +ATOM 1006 H6 C3N 162 20.247 26.291 4.345 1.00 0.00 +TER +ATOM 1007 N1 C3N 163 3.019 3.024 11.772 1.00 0.00 +ATOM 1008 C2 C3N 163 1.932 2.721 11.647 1.00 0.00 +ATOM 1009 C3 C3N 163 0.526 2.330 11.487 1.00 0.00 +ATOM 1010 H4 C3N 163 0.472 1.390 10.953 1.00 0.00 +ATOM 1011 H5 C3N 163 0.069 2.218 12.460 1.00 0.00 +ATOM 1012 H6 C3N 163 0.001 3.092 10.927 1.00 0.00 +TER +ATOM 1013 N1 C3N 164 3.655 18.069 28.521 1.00 0.00 +ATOM 1014 C2 C3N 164 3.618 17.508 27.535 1.00 0.00 +ATOM 1015 C3 C3N 164 3.570 16.784 26.259 1.00 0.00 +ATOM 1016 H4 C3N 164 3.144 15.802 26.417 1.00 0.00 +ATOM 1017 H5 C3N 164 2.960 17.332 25.554 1.00 0.00 +ATOM 1018 H6 C3N 164 4.573 16.682 25.864 1.00 0.00 +TER +ATOM 1019 N1 C3N 165 10.104 0.000 13.888 1.00 0.00 +ATOM 1020 C2 C3N 165 9.014 0.313 13.860 1.00 0.00 +ATOM 1021 C3 C3N 165 7.603 0.718 13.824 1.00 0.00 +ATOM 1022 H4 C3N 165 7.007 -0.001 14.370 1.00 0.00 +ATOM 1023 H5 C3N 165 7.496 1.694 14.279 1.00 0.00 +ATOM 1024 H6 C3N 165 7.266 0.760 12.797 1.00 0.00 +TER +ATOM 1025 N1 C3N 166 21.386 5.395 24.156 1.00 0.00 +ATOM 1026 C2 C3N 166 22.056 5.379 25.071 1.00 0.00 +ATOM 1027 C3 C3N 166 22.923 5.357 26.256 1.00 0.00 +ATOM 1028 H4 C3N 166 22.881 6.318 26.751 1.00 0.00 +ATOM 1029 H5 C3N 166 22.587 4.586 26.936 1.00 0.00 +ATOM 1030 H6 C3N 166 23.942 5.152 25.953 1.00 0.00 +TER +ATOM 1031 N1 C3N 167 23.662 11.625 18.769 1.00 0.00 +ATOM 1032 C2 C3N 167 23.352 11.934 19.816 1.00 0.00 +ATOM 1033 C3 C3N 167 22.952 12.335 21.171 1.00 0.00 +ATOM 1034 H4 C3N 167 21.873 12.371 21.232 1.00 0.00 +ATOM 1035 H5 C3N 167 23.329 11.617 21.886 1.00 0.00 +ATOM 1036 H6 C3N 167 23.358 13.313 21.393 1.00 0.00 +TER +ATOM 1037 N1 C3N 168 22.307 30.000 18.580 1.00 0.00 +ATOM 1038 C2 C3N 168 21.271 29.691 18.922 1.00 0.00 +ATOM 1039 C3 C3N 168 19.930 29.290 19.367 1.00 0.00 +ATOM 1040 H4 C3N 168 19.260 29.268 18.518 1.00 0.00 +ATOM 1041 H5 C3N 168 19.976 28.306 19.814 1.00 0.00 +ATOM 1042 H6 C3N 168 19.564 30.001 20.096 1.00 0.00 +TER +ATOM 1043 N1 C3N 169 8.133 21.825 9.228 1.00 0.00 +ATOM 1044 C2 C3N 169 9.007 21.203 8.857 1.00 0.00 +ATOM 1045 C3 C3N 169 10.136 20.397 8.377 1.00 0.00 +ATOM 1046 H4 C3N 169 11.058 20.790 8.784 1.00 0.00 +ATOM 1047 H5 C3N 169 10.010 19.371 8.696 1.00 0.00 +ATOM 1048 H6 C3N 169 10.174 20.436 7.296 1.00 0.00 +TER +ATOM 1049 N1 C3N 170 26.307 8.254 0.128 1.00 0.00 +ATOM 1050 C2 C3N 170 25.203 8.353 0.373 1.00 0.00 +ATOM 1051 C3 C3N 170 23.776 8.480 0.689 1.00 0.00 +ATOM 1052 H4 C3N 170 23.661 8.827 1.707 1.00 0.00 +ATOM 1053 H5 C3N 170 23.317 9.190 0.013 1.00 0.00 +ATOM 1054 H6 C3N 170 23.294 7.517 0.581 1.00 0.00 +TER +ATOM 1055 N1 C3N 171 6.995 5.712 15.802 1.00 0.00 +ATOM 1056 C2 C3N 171 7.357 4.725 16.230 1.00 0.00 +ATOM 1057 C3 C3N 171 7.826 3.450 16.784 1.00 0.00 +ATOM 1058 H4 C3N 171 7.486 2.637 16.156 1.00 0.00 +ATOM 1059 H5 C3N 171 8.907 3.448 16.822 1.00 0.00 +ATOM 1060 H6 C3N 171 7.430 3.323 17.783 1.00 0.00 +TER +ATOM 1061 N1 C3N 172 13.797 4.315 12.528 1.00 0.00 +ATOM 1062 C2 C3N 172 13.345 3.372 12.090 1.00 0.00 +ATOM 1063 C3 C3N 172 12.760 2.150 11.523 1.00 0.00 +ATOM 1064 H4 C3N 172 11.697 2.292 11.379 1.00 0.00 +ATOM 1065 H5 C3N 172 13.227 1.934 10.572 1.00 0.00 +ATOM 1066 H6 C3N 172 12.924 1.323 12.201 1.00 0.00 +TER +ATOM 1067 N1 C3N 173 5.105 15.031 18.319 1.00 0.00 +ATOM 1068 C2 C3N 173 6.234 14.984 18.431 1.00 0.00 +ATOM 1069 C3 C3N 173 7.694 14.922 18.574 1.00 0.00 +ATOM 1070 H4 C3N 173 7.948 14.769 19.614 1.00 0.00 +ATOM 1071 H5 C3N 173 8.081 14.103 17.984 1.00 0.00 +ATOM 1072 H6 C3N 173 8.129 15.852 18.230 1.00 0.00 +TER +ATOM 1073 N1 C3N 174 29.176 0.760 1.276 1.00 0.00 +ATOM 1074 C2 C3N 174 28.128 1.079 0.979 1.00 0.00 +ATOM 1075 C3 C3N 174 26.773 1.492 0.594 1.00 0.00 +ATOM 1076 H4 C3N 174 26.181 1.662 1.484 1.00 0.00 +ATOM 1077 H5 C3N 174 26.823 2.404 0.015 1.00 0.00 +ATOM 1078 H6 C3N 174 26.313 0.713 0.000 1.00 0.00 +TER +ATOM 1079 N1 C3N 175 22.455 14.941 2.417 1.00 0.00 +ATOM 1080 C2 C3N 175 23.306 15.654 2.656 1.00 0.00 +ATOM 1081 C3 C3N 175 24.407 16.574 2.964 1.00 0.00 +ATOM 1082 H4 C3N 175 24.006 17.490 3.378 1.00 0.00 +ATOM 1083 H5 C3N 175 25.072 16.115 3.683 1.00 0.00 +ATOM 1084 H6 C3N 175 24.955 16.799 2.058 1.00 0.00 +TER +ATOM 1085 N1 C3N 176 4.684 24.727 24.276 1.00 0.00 +ATOM 1086 C2 C3N 176 5.414 24.224 24.984 1.00 0.00 +ATOM 1087 C3 C3N 176 6.360 23.573 25.899 1.00 0.00 +ATOM 1088 H4 C3N 176 5.985 23.639 26.912 1.00 0.00 +ATOM 1089 H5 C3N 176 6.472 22.533 25.624 1.00 0.00 +ATOM 1090 H6 C3N 176 7.320 24.068 25.838 1.00 0.00 +TER +ATOM 1091 N1 C3N 177 25.537 23.866 24.016 1.00 0.00 +ATOM 1092 C2 C3N 177 26.181 24.747 24.328 1.00 0.00 +ATOM 1093 C3 C3N 177 27.014 25.886 24.732 1.00 0.00 +ATOM 1094 H4 C3N 177 26.444 26.539 25.379 1.00 0.00 +ATOM 1095 H5 C3N 177 27.887 25.526 25.261 1.00 0.00 +ATOM 1096 H6 C3N 177 27.326 26.434 23.853 1.00 0.00 +TER +ATOM 1097 C TOL 178 16.884 2.456 10.565 1.00 0.00 +ATOM 1098 C1 TOL 178 17.583 1.553 11.368 1.00 0.00 +ATOM 1099 C2 TOL 178 17.134 2.507 9.194 1.00 0.00 +ATOM 1100 C3 TOL 178 15.872 3.366 11.173 1.00 0.00 +ATOM 1101 C4 TOL 178 18.530 0.701 10.799 1.00 0.00 +ATOM 1102 C5 TOL 178 18.082 1.655 8.625 1.00 0.00 +ATOM 1103 C6 TOL 178 18.779 0.753 9.428 1.00 0.00 +ATOM 1104 H TOL 178 17.399 1.505 12.438 1.00 0.00 +ATOM 1105 H1 TOL 178 16.598 3.207 8.558 1.00 0.00 +ATOM 1106 H2 TOL 178 15.072 3.599 10.462 1.00 0.00 +ATOM 1107 H3 TOL 178 15.400 2.904 12.047 1.00 0.00 +ATOM 1108 H4 TOL 178 16.347 4.301 11.485 1.00 0.00 +ATOM 1109 H5 TOL 178 19.074 0.000 11.423 1.00 0.00 +ATOM 1110 H6 TOL 178 18.277 1.696 7.558 1.00 0.00 +ATOM 1111 H7 TOL 178 19.517 0.090 8.985 1.00 0.00 +TER +ATOM 1112 C TOL 179 1.831 25.549 1.204 1.00 0.00 +ATOM 1113 C1 TOL 179 3.018 25.051 0.664 1.00 0.00 +ATOM 1114 C2 TOL 179 1.049 24.741 2.029 1.00 0.00 +ATOM 1115 C3 TOL 179 1.400 26.943 0.899 1.00 0.00 +ATOM 1116 C4 TOL 179 3.421 23.747 0.949 1.00 0.00 +ATOM 1117 C5 TOL 179 1.453 23.437 2.315 1.00 0.00 +ATOM 1118 C6 TOL 179 2.638 22.940 1.774 1.00 0.00 +ATOM 1119 H TOL 179 3.635 25.670 0.017 1.00 0.00 +ATOM 1120 H1 TOL 179 0.122 25.116 2.455 1.00 0.00 +ATOM 1121 H2 TOL 179 0.829 27.371 1.729 1.00 0.00 +ATOM 1122 H3 TOL 179 2.263 27.597 0.733 1.00 0.00 +ATOM 1123 H4 TOL 179 0.775 26.955 0.001 1.00 0.00 +ATOM 1124 H5 TOL 179 4.344 23.359 0.528 1.00 0.00 +ATOM 1125 H6 TOL 179 0.843 22.808 2.956 1.00 0.00 +ATOM 1126 H7 TOL 179 2.953 21.924 1.996 1.00 0.00 +TER +ATOM 1127 C TOL 180 29.325 19.670 9.863 1.00 0.00 +ATOM 1128 C1 TOL 180 29.327 19.853 8.480 1.00 0.00 +ATOM 1129 C2 TOL 180 29.567 20.753 10.709 1.00 0.00 +ATOM 1130 C3 TOL 180 29.064 18.319 10.437 1.00 0.00 +ATOM 1131 C4 TOL 180 29.571 21.117 7.943 1.00 0.00 +ATOM 1132 C5 TOL 180 29.811 22.017 10.173 1.00 0.00 +ATOM 1133 C6 TOL 180 29.813 22.199 8.790 1.00 0.00 +ATOM 1134 H TOL 180 29.141 19.018 7.810 1.00 0.00 +ATOM 1135 H1 TOL 180 29.570 20.623 11.789 1.00 0.00 +ATOM 1136 H2 TOL 180 28.575 18.392 11.413 1.00 0.00 +ATOM 1137 H3 TOL 180 28.401 17.736 9.789 1.00 0.00 +ATOM 1138 H4 TOL 180 30.005 17.774 10.555 1.00 0.00 +ATOM 1139 H5 TOL 180 29.573 21.259 6.867 1.00 0.00 +ATOM 1140 H6 TOL 180 30.000 22.859 10.831 1.00 0.00 +ATOM 1141 H7 TOL 180 30.003 23.183 8.372 1.00 0.00 +TER +ATOM 1142 C TOL 181 1.755 16.574 19.837 1.00 0.00 +ATOM 1143 C1 TOL 181 1.013 17.321 20.752 1.00 0.00 +ATOM 1144 C2 TOL 181 3.052 16.965 19.507 1.00 0.00 +ATOM 1145 C3 TOL 181 1.161 15.357 19.212 1.00 0.00 +ATOM 1146 C4 TOL 181 1.568 18.459 21.337 1.00 0.00 +ATOM 1147 C5 TOL 181 3.608 18.103 20.092 1.00 0.00 +ATOM 1148 C6 TOL 181 2.866 18.850 21.007 1.00 0.00 +ATOM 1149 H TOL 181 0.000 17.028 21.016 1.00 0.00 +ATOM 1150 H1 TOL 181 3.640 16.393 18.794 1.00 0.00 +ATOM 1151 H2 TOL 181 1.932 14.616 18.980 1.00 0.00 +ATOM 1152 H3 TOL 181 0.445 14.876 19.887 1.00 0.00 +ATOM 1153 H4 TOL 181 0.643 15.626 18.286 1.00 0.00 +ATOM 1154 H5 TOL 181 0.991 19.041 22.048 1.00 0.00 +ATOM 1155 H6 TOL 181 4.618 18.408 19.835 1.00 0.00 +ATOM 1156 H7 TOL 181 3.298 19.736 21.462 1.00 0.00 +TER +ATOM 1157 C TOL 182 25.774 20.885 17.434 1.00 0.00 +ATOM 1158 C1 TOL 182 24.658 20.217 17.937 1.00 0.00 +ATOM 1159 C2 TOL 182 25.655 22.200 16.983 1.00 0.00 +ATOM 1160 C3 TOL 182 27.095 20.195 17.379 1.00 0.00 +ATOM 1161 C4 TOL 182 23.422 20.863 17.989 1.00 0.00 +ATOM 1162 C5 TOL 182 24.420 22.846 17.035 1.00 0.00 +ATOM 1163 C6 TOL 182 23.304 22.177 17.538 1.00 0.00 +ATOM 1164 H TOL 182 24.737 19.192 18.290 1.00 0.00 +ATOM 1165 H1 TOL 182 26.517 22.731 16.587 1.00 0.00 +ATOM 1166 H2 TOL 182 27.918 20.907 17.492 1.00 0.00 +ATOM 1167 H3 TOL 182 27.191 19.461 18.186 1.00 0.00 +ATOM 1168 H4 TOL 182 27.207 19.677 16.421 1.00 0.00 +ATOM 1169 H5 TOL 182 22.553 20.343 18.380 1.00 0.00 +ATOM 1170 H6 TOL 182 24.326 23.869 16.683 1.00 0.00 +ATOM 1171 H7 TOL 182 22.342 22.680 17.578 1.00 0.00 +TER +ATOM 1172 C TOL 183 18.495 19.754 7.476 1.00 0.00 +ATOM 1173 C1 TOL 183 18.470 20.383 6.231 1.00 0.00 +ATOM 1174 C2 TOL 183 19.659 19.122 7.915 1.00 0.00 +ATOM 1175 C3 TOL 183 17.278 19.756 8.337 1.00 0.00 +ATOM 1176 C4 TOL 183 19.609 20.381 5.425 1.00 0.00 +ATOM 1177 C5 TOL 183 20.798 19.120 7.109 1.00 0.00 +ATOM 1178 C6 TOL 183 20.772 19.749 5.865 1.00 0.00 +ATOM 1179 H TOL 183 17.569 20.877 5.877 1.00 0.00 +ATOM 1180 H1 TOL 183 19.691 18.626 8.881 1.00 0.00 +ATOM 1181 H2 TOL 183 17.545 19.739 9.399 1.00 0.00 +ATOM 1182 H3 TOL 183 16.678 20.657 8.172 1.00 0.00 +ATOM 1183 H4 TOL 183 16.661 18.879 8.117 1.00 0.00 +ATOM 1184 H5 TOL 183 19.590 20.870 4.456 1.00 0.00 +ATOM 1185 H6 TOL 183 21.703 18.628 7.450 1.00 0.00 +ATOM 1186 H7 TOL 183 21.659 19.748 5.237 1.00 0.00 +TER +ATOM 1187 C TOL 184 16.611 17.472 24.413 1.00 0.00 +ATOM 1188 C1 TOL 184 16.935 17.252 23.074 1.00 0.00 +ATOM 1189 C2 TOL 184 15.280 17.668 24.785 1.00 0.00 +ATOM 1190 C3 TOL 184 17.685 17.497 25.447 1.00 0.00 +ATOM 1191 C4 TOL 184 15.930 17.228 22.107 1.00 0.00 +ATOM 1192 C5 TOL 184 14.275 17.644 23.818 1.00 0.00 +ATOM 1193 C6 TOL 184 14.600 17.424 22.479 1.00 0.00 +ATOM 1194 H TOL 184 17.968 17.100 22.771 1.00 0.00 +ATOM 1195 H1 TOL 184 15.014 17.842 25.824 1.00 0.00 +ATOM 1196 H2 TOL 184 17.311 17.145 26.414 1.00 0.00 +ATOM 1197 H3 TOL 184 18.518 16.843 25.167 1.00 0.00 +ATOM 1198 H4 TOL 184 18.065 18.516 25.567 1.00 0.00 +ATOM 1199 H5 TOL 184 16.182 17.058 21.065 1.00 0.00 +ATOM 1200 H6 TOL 184 13.240 17.798 24.107 1.00 0.00 +ATOM 1201 H7 TOL 184 13.817 17.406 21.727 1.00 0.00 +TER +ATOM 1202 C TOL 185 27.037 27.850 16.954 1.00 0.00 +ATOM 1203 C1 TOL 185 26.378 26.631 17.115 1.00 0.00 +ATOM 1204 C2 TOL 185 26.337 29.046 17.109 1.00 0.00 +ATOM 1205 C3 TOL 185 28.489 27.874 16.616 1.00 0.00 +ATOM 1206 C4 TOL 185 25.019 26.608 17.430 1.00 0.00 +ATOM 1207 C5 TOL 185 24.978 29.024 17.424 1.00 0.00 +ATOM 1208 C6 TOL 185 24.320 27.805 17.585 1.00 0.00 +ATOM 1209 H TOL 185 26.912 25.691 16.995 1.00 0.00 +ATOM 1210 H1 TOL 185 26.838 30.003 16.984 1.00 0.00 +ATOM 1211 H2 TOL 185 28.976 28.763 17.029 1.00 0.00 +ATOM 1212 H3 TOL 185 29.006 27.002 17.033 1.00 0.00 +ATOM 1213 H4 TOL 185 28.622 27.873 15.530 1.00 0.00 +ATOM 1214 H5 TOL 185 24.506 25.660 17.554 1.00 0.00 +ATOM 1215 H6 TOL 185 24.433 29.955 17.544 1.00 0.00 +ATOM 1216 H7 TOL 185 23.262 27.787 17.831 1.00 0.00 +TER +ATOM 1217 C TOL 186 1.791 25.204 25.537 1.00 0.00 +ATOM 1218 C1 TOL 186 2.539 25.587 26.650 1.00 0.00 +ATOM 1219 C2 TOL 186 1.765 26.014 24.402 1.00 0.00 +ATOM 1220 C3 TOL 186 1.018 23.929 25.561 1.00 0.00 +ATOM 1221 C4 TOL 186 3.262 26.780 26.628 1.00 0.00 +ATOM 1222 C5 TOL 186 2.488 27.207 24.379 1.00 0.00 +ATOM 1223 C6 TOL 186 3.236 27.590 25.493 1.00 0.00 +ATOM 1224 H TOL 186 2.565 24.966 27.542 1.00 0.00 +ATOM 1225 H1 TOL 186 1.185 25.727 23.529 1.00 0.00 +ATOM 1226 H2 TOL 186 0.943 23.494 24.559 1.00 0.00 +ATOM 1227 H3 TOL 186 1.506 23.183 26.198 1.00 0.00 +ATOM 1228 H4 TOL 186 0.009 24.109 25.942 1.00 0.00 +ATOM 1229 H5 TOL 186 3.843 27.079 27.495 1.00 0.00 +ATOM 1230 H6 TOL 186 2.467 27.838 23.496 1.00 0.00 +ATOM 1231 H7 TOL 186 3.798 28.519 25.475 1.00 0.00 +TER +ATOM 1232 C TOL 187 25.704 20.717 23.347 1.00 0.00 +ATOM 1233 C1 TOL 187 26.534 20.432 22.262 1.00 0.00 +ATOM 1234 C2 TOL 187 24.395 21.147 23.129 1.00 0.00 +ATOM 1235 C3 TOL 187 26.216 20.562 24.739 1.00 0.00 +ATOM 1236 C4 TOL 187 26.055 20.577 20.960 1.00 0.00 +ATOM 1237 C5 TOL 187 23.916 21.292 21.827 1.00 0.00 +ATOM 1238 C6 TOL 187 24.746 21.007 20.743 1.00 0.00 +ATOM 1239 H TOL 187 27.556 20.098 22.419 1.00 0.00 +ATOM 1240 H1 TOL 187 23.739 21.374 23.965 1.00 0.00 +ATOM 1241 H2 TOL 187 25.410 20.289 25.428 1.00 0.00 +ATOM 1242 H3 TOL 187 26.969 19.769 24.797 1.00 0.00 +ATOM 1243 H4 TOL 187 26.667 21.499 25.079 1.00 0.00 +ATOM 1244 H5 TOL 187 26.701 20.356 20.116 1.00 0.00 +ATOM 1245 H6 TOL 187 22.898 21.628 21.657 1.00 0.00 +ATOM 1246 H7 TOL 187 24.373 21.120 19.729 1.00 0.00 +TER +ATOM 1247 C TOL 188 1.181 27.117 27.678 1.00 0.00 +ATOM 1248 C1 TOL 188 1.998 28.217 27.942 1.00 0.00 +ATOM 1249 C2 TOL 188 0.634 26.945 26.406 1.00 0.00 +ATOM 1250 C3 TOL 188 0.895 26.126 28.754 1.00 0.00 +ATOM 1251 C4 TOL 188 2.266 29.145 26.935 1.00 0.00 +ATOM 1252 C5 TOL 188 0.902 27.873 25.400 1.00 0.00 +ATOM 1253 C6 TOL 188 1.718 28.972 25.664 1.00 0.00 +ATOM 1254 H TOL 188 2.429 28.364 28.929 1.00 0.00 +ATOM 1255 H1 TOL 188 -0.005 26.093 26.188 1.00 0.00 +ATOM 1256 H2 TOL 188 0.738 25.125 28.338 1.00 0.00 +ATOM 1257 H3 TOL 188 1.731 26.053 29.457 1.00 0.00 +ATOM 1258 H4 TOL 188 -0.003 26.421 29.306 1.00 0.00 +ATOM 1259 H5 TOL 188 2.901 30.002 27.141 1.00 0.00 +ATOM 1260 H6 TOL 188 0.475 27.739 24.411 1.00 0.00 +ATOM 1261 H7 TOL 188 1.927 29.694 24.881 1.00 0.00 +TER +ATOM 1262 C TOL 189 15.191 16.023 0.378 1.00 0.00 +ATOM 1263 C1 TOL 189 16.462 15.462 0.241 1.00 0.00 +ATOM 1264 C2 TOL 189 15.038 17.409 0.379 1.00 0.00 +ATOM 1265 C3 TOL 189 13.999 15.140 0.524 1.00 0.00 +ATOM 1266 C4 TOL 189 17.578 16.288 0.105 1.00 0.00 +ATOM 1267 C5 TOL 189 16.154 18.235 0.243 1.00 0.00 +ATOM 1268 C6 TOL 189 17.423 17.674 0.106 1.00 0.00 +ATOM 1269 H TOL 189 16.595 14.384 0.241 1.00 0.00 +ATOM 1270 H1 TOL 189 14.054 17.858 0.487 1.00 0.00 +ATOM 1271 H2 TOL 189 13.106 15.609 0.098 1.00 0.00 +ATOM 1272 H3 TOL 189 14.144 14.190 -0.002 1.00 0.00 +ATOM 1273 H4 TOL 189 13.814 14.930 1.582 1.00 0.00 +ATOM 1274 H5 TOL 189 18.566 15.852 -0.001 1.00 0.00 +ATOM 1275 H6 TOL 189 16.034 19.314 0.244 1.00 0.00 +ATOM 1276 H7 TOL 189 18.292 18.317 0.000 1.00 0.00 +TER +ATOM 1277 C TOL 190 19.268 9.242 8.216 1.00 0.00 +ATOM 1278 C1 TOL 190 19.586 10.598 8.286 1.00 0.00 +ATOM 1279 C2 TOL 190 17.935 8.835 8.273 1.00 0.00 +ATOM 1280 C3 TOL 190 20.353 8.227 8.081 1.00 0.00 +ATOM 1281 C4 TOL 190 18.572 11.547 8.413 1.00 0.00 +ATOM 1282 C5 TOL 190 16.920 9.784 8.399 1.00 0.00 +ATOM 1283 C6 TOL 190 17.239 11.140 8.469 1.00 0.00 +ATOM 1284 H TOL 190 20.621 10.928 8.245 1.00 0.00 +ATOM 1285 H1 TOL 190 17.674 7.781 8.221 1.00 0.00 +ATOM 1286 H2 TOL 190 20.006 7.350 7.525 1.00 0.00 +ATOM 1287 H3 TOL 190 21.210 8.636 7.535 1.00 0.00 +ATOM 1288 H4 TOL 190 20.690 7.904 9.071 1.00 0.00 +ATOM 1289 H5 TOL 190 18.819 12.603 8.468 1.00 0.00 +ATOM 1290 H6 TOL 190 15.883 9.467 8.444 1.00 0.00 +ATOM 1291 H7 TOL 190 16.449 11.878 8.568 1.00 0.00 +TER +ATOM 1292 C TOL 191 9.397 7.319 10.003 1.00 0.00 +ATOM 1293 C1 TOL 191 9.899 6.021 10.093 1.00 0.00 +ATOM 1294 C2 TOL 191 9.760 8.134 8.931 1.00 0.00 +ATOM 1295 C3 TOL 191 8.472 7.835 11.052 1.00 0.00 +ATOM 1296 C4 TOL 191 10.765 5.538 9.112 1.00 0.00 +ATOM 1297 C5 TOL 191 10.626 7.651 7.949 1.00 0.00 +ATOM 1298 C6 TOL 191 11.128 6.353 8.040 1.00 0.00 +ATOM 1299 H TOL 191 9.626 5.376 10.925 1.00 0.00 +ATOM 1300 H1 TOL 191 9.377 9.148 8.850 1.00 0.00 +ATOM 1301 H2 TOL 191 7.771 8.566 10.636 1.00 0.00 +ATOM 1302 H3 TOL 191 7.873 7.026 11.484 1.00 0.00 +ATOM 1303 H4 TOL 191 9.043 8.314 11.854 1.00 0.00 +ATOM 1304 H5 TOL 191 11.157 4.528 9.182 1.00 0.00 +ATOM 1305 H6 TOL 191 10.909 8.285 7.115 1.00 0.00 +ATOM 1306 H7 TOL 191 11.801 5.977 7.276 1.00 0.00 +TER +ATOM 1307 C TOL 192 6.549 5.200 6.279 1.00 0.00 +ATOM 1308 C1 TOL 192 5.903 5.501 7.479 1.00 0.00 +ATOM 1309 C2 TOL 192 7.509 4.188 6.239 1.00 0.00 +ATOM 1310 C3 TOL 192 6.213 5.959 5.040 1.00 0.00 +ATOM 1311 C4 TOL 192 6.217 4.791 8.638 1.00 0.00 +ATOM 1312 C5 TOL 192 7.823 3.479 7.398 1.00 0.00 +ATOM 1313 C6 TOL 192 7.177 3.780 8.597 1.00 0.00 +ATOM 1314 H TOL 192 5.155 6.288 7.523 1.00 0.00 +ATOM 1315 H1 TOL 192 8.020 3.945 5.311 1.00 0.00 +ATOM 1316 H2 TOL 192 6.339 5.336 4.149 1.00 0.00 +ATOM 1317 H3 TOL 192 5.170 6.293 5.052 1.00 0.00 +ATOM 1318 H4 TOL 192 6.860 6.836 4.950 1.00 0.00 +ATOM 1319 H5 TOL 192 5.716 5.026 9.571 1.00 0.00 +ATOM 1320 H6 TOL 192 8.571 2.692 7.367 1.00 0.00 +ATOM 1321 H7 TOL 192 7.422 3.228 9.499 1.00 0.00 +TER +ATOM 1322 C TOL 193 29.631 16.752 17.281 1.00 0.00 +ATOM 1323 C1 TOL 193 29.753 16.642 18.666 1.00 0.00 +ATOM 1324 C2 TOL 193 29.644 18.010 16.678 1.00 0.00 +ATOM 1325 C3 TOL 193 29.488 15.526 16.445 1.00 0.00 +ATOM 1326 C4 TOL 193 29.887 17.789 19.449 1.00 0.00 +ATOM 1327 C5 TOL 193 29.778 19.158 17.460 1.00 0.00 +ATOM 1328 C6 TOL 193 29.899 19.047 18.845 1.00 0.00 +ATOM 1329 H TOL 193 29.743 15.668 19.148 1.00 0.00 +ATOM 1330 H1 TOL 193 29.548 18.110 15.600 1.00 0.00 +ATOM 1331 H2 TOL 193 29.926 15.672 15.452 1.00 0.00 +ATOM 1332 H3 TOL 193 30.004 14.674 16.901 1.00 0.00 +ATOM 1333 H4 TOL 193 28.430 15.273 16.328 1.00 0.00 +ATOM 1334 H5 TOL 193 29.980 17.703 20.527 1.00 0.00 +ATOM 1335 H6 TOL 193 29.787 20.137 16.991 1.00 0.00 +ATOM 1336 H7 TOL 193 30.003 19.940 19.454 1.00 0.00 +TER +ATOM 1337 C TOL 194 20.443 1.730 26.275 1.00 0.00 +ATOM 1338 C1 TOL 194 20.228 2.238 27.556 1.00 0.00 +ATOM 1339 C2 TOL 194 19.437 1.821 25.312 1.00 0.00 +ATOM 1340 C3 TOL 194 21.746 1.091 25.934 1.00 0.00 +ATOM 1341 C4 TOL 194 19.009 2.836 27.875 1.00 0.00 +ATOM 1342 C5 TOL 194 18.218 2.419 25.631 1.00 0.00 +ATOM 1343 C6 TOL 194 18.004 2.927 26.912 1.00 0.00 +ATOM 1344 H TOL 194 21.003 2.172 28.316 1.00 0.00 +ATOM 1345 H1 TOL 194 19.591 1.428 24.311 1.00 0.00 +ATOM 1346 H2 TOL 194 21.989 1.229 24.875 1.00 0.00 +ATOM 1347 H3 TOL 194 22.565 1.532 26.512 1.00 0.00 +ATOM 1348 H4 TOL 194 21.705 0.019 26.148 1.00 0.00 +ATOM 1349 H5 TOL 194 18.842 3.230 28.873 1.00 0.00 +ATOM 1350 H6 TOL 194 17.435 2.489 24.882 1.00 0.00 +ATOM 1351 H7 TOL 194 17.055 3.392 27.160 1.00 0.00 +TER +ATOM 1352 C TOL 195 24.495 2.026 9.804 1.00 0.00 +ATOM 1353 C1 TOL 195 25.304 0.984 9.350 1.00 0.00 +ATOM 1354 C2 TOL 195 25.050 3.282 10.051 1.00 0.00 +ATOM 1355 C3 TOL 195 23.038 1.798 10.026 1.00 0.00 +ATOM 1356 C4 TOL 195 26.666 1.198 9.143 1.00 0.00 +ATOM 1357 C5 TOL 195 26.413 3.496 9.843 1.00 0.00 +ATOM 1358 C6 TOL 195 27.220 2.453 9.389 1.00 0.00 +ATOM 1359 H TOL 195 24.884 0.000 9.156 1.00 0.00 +ATOM 1360 H1 TOL 195 24.431 4.102 10.407 1.00 0.00 +ATOM 1361 H2 TOL 195 22.464 2.713 9.850 1.00 0.00 +ATOM 1362 H3 TOL 195 22.649 1.037 9.340 1.00 0.00 +ATOM 1363 H4 TOL 195 22.863 1.465 11.054 1.00 0.00 +ATOM 1364 H5 TOL 195 27.296 0.386 8.790 1.00 0.00 +ATOM 1365 H6 TOL 195 26.845 4.473 10.036 1.00 0.00 +ATOM 1366 H7 TOL 195 28.281 2.620 9.228 1.00 0.00 +TER +ATOM 1367 C TOL 196 13.883 6.948 18.550 1.00 0.00 +ATOM 1368 C1 TOL 196 13.632 5.892 17.674 1.00 0.00 +ATOM 1369 C2 TOL 196 14.889 6.833 19.510 1.00 0.00 +ATOM 1370 C3 TOL 196 13.077 8.199 18.461 1.00 0.00 +ATOM 1371 C4 TOL 196 14.386 4.721 17.758 1.00 0.00 +ATOM 1372 C5 TOL 196 15.643 5.663 19.594 1.00 0.00 +ATOM 1373 C6 TOL 196 15.392 4.607 18.718 1.00 0.00 +ATOM 1374 H TOL 196 12.850 5.968 16.923 1.00 0.00 +ATOM 1375 H1 TOL 196 15.093 7.648 20.200 1.00 0.00 +ATOM 1376 H2 TOL 196 13.664 9.070 18.770 1.00 0.00 +ATOM 1377 H3 TOL 196 12.747 8.383 17.433 1.00 0.00 +ATOM 1378 H4 TOL 196 12.195 8.124 19.103 1.00 0.00 +ATOM 1379 H5 TOL 196 14.190 3.899 17.077 1.00 0.00 +ATOM 1380 H6 TOL 196 16.425 5.573 20.341 1.00 0.00 +ATOM 1381 H7 TOL 196 15.979 3.696 18.783 1.00 0.00 +TER +ATOM 1382 C TOL 197 18.129 25.248 6.944 1.00 0.00 +ATOM 1383 C1 TOL 197 19.515 25.185 6.798 1.00 0.00 +ATOM 1384 C2 TOL 197 17.570 26.033 7.953 1.00 0.00 +ATOM 1385 C3 TOL 197 17.246 24.479 6.022 1.00 0.00 +ATOM 1386 C4 TOL 197 20.342 25.905 7.661 1.00 0.00 +ATOM 1387 C5 TOL 197 18.397 26.753 8.816 1.00 0.00 +ATOM 1388 C6 TOL 197 19.782 26.689 8.669 1.00 0.00 +ATOM 1389 H TOL 197 19.963 24.576 6.017 1.00 0.00 +ATOM 1390 H1 TOL 197 16.492 26.089 8.079 1.00 0.00 +ATOM 1391 H2 TOL 197 16.288 24.988 5.875 1.00 0.00 +ATOM 1392 H3 TOL 197 17.706 24.370 5.034 1.00 0.00 +ATOM 1393 H4 TOL 197 17.055 23.482 6.431 1.00 0.00 +ATOM 1394 H5 TOL 197 21.420 25.855 7.547 1.00 0.00 +ATOM 1395 H6 TOL 197 17.962 27.362 9.602 1.00 0.00 +ATOM 1396 H7 TOL 197 20.426 27.249 9.341 1.00 0.00 +TER +ATOM 1397 C TOL 198 11.660 9.996 28.622 1.00 0.00 +ATOM 1398 C1 TOL 198 10.444 9.430 28.237 1.00 0.00 +ATOM 1399 C2 TOL 198 11.917 11.342 28.357 1.00 0.00 +ATOM 1400 C3 TOL 198 12.684 9.164 29.315 1.00 0.00 +ATOM 1401 C4 TOL 198 9.486 10.209 27.589 1.00 0.00 +ATOM 1402 C5 TOL 198 10.958 12.121 27.708 1.00 0.00 +ATOM 1403 C6 TOL 198 9.743 11.554 27.324 1.00 0.00 +ATOM 1404 H TOL 198 10.233 8.383 28.436 1.00 0.00 +ATOM 1405 H1 TOL 198 12.861 11.794 28.649 1.00 0.00 +ATOM 1406 H2 TOL 198 13.287 9.769 30.000 1.00 0.00 +ATOM 1407 H3 TOL 198 12.214 8.375 29.912 1.00 0.00 +ATOM 1408 H4 TOL 198 13.349 8.698 28.581 1.00 0.00 +ATOM 1409 H5 TOL 198 8.540 9.768 27.289 1.00 0.00 +ATOM 1410 H6 TOL 198 11.158 13.168 27.501 1.00 0.00 +ATOM 1411 H7 TOL 198 8.997 12.161 26.820 1.00 0.00 +TER +ATOM 1412 C TOL 199 3.286 12.293 17.695 1.00 0.00 +ATOM 1413 C1 TOL 199 2.270 11.428 17.288 1.00 0.00 +ATOM 1414 C2 TOL 199 4.222 12.754 16.768 1.00 0.00 +ATOM 1415 C3 TOL 199 3.372 12.725 19.119 1.00 0.00 +ATOM 1416 C4 TOL 199 2.190 11.024 15.955 1.00 0.00 +ATOM 1417 C5 TOL 199 4.142 12.349 15.436 1.00 0.00 +ATOM 1418 C6 TOL 199 3.126 11.485 15.030 1.00 0.00 +ATOM 1419 H TOL 199 1.536 11.061 18.001 1.00 0.00 +ATOM 1420 H1 TOL 199 5.020 13.426 17.073 1.00 0.00 +ATOM 1421 H2 TOL 199 3.802 13.729 19.203 1.00 0.00 +ATOM 1422 H3 TOL 199 2.380 12.762 19.582 1.00 0.00 +ATOM 1423 H4 TOL 199 3.997 12.028 19.686 1.00 0.00 +ATOM 1424 H5 TOL 199 1.400 10.350 15.639 1.00 0.00 +ATOM 1425 H6 TOL 199 4.871 12.707 14.715 1.00 0.00 +ATOM 1426 H7 TOL 199 3.063 11.170 13.992 1.00 0.00 +TER +ATOM 1427 C TOL 200 16.901 11.545 25.491 1.00 0.00 +ATOM 1428 C1 TOL 200 15.866 11.296 26.392 1.00 0.00 +ATOM 1429 C2 TOL 200 17.645 12.721 25.592 1.00 0.00 +ATOM 1430 C3 TOL 200 17.212 10.555 24.420 1.00 0.00 +ATOM 1431 C4 TOL 200 15.574 12.222 27.394 1.00 0.00 +ATOM 1432 C5 TOL 200 17.354 13.647 26.594 1.00 0.00 +ATOM 1433 C6 TOL 200 16.319 13.397 27.495 1.00 0.00 +ATOM 1434 H TOL 200 15.277 10.384 26.323 1.00 0.00 +ATOM 1435 H1 TOL 200 18.453 12.928 24.895 1.00 0.00 +ATOM 1436 H2 TOL 200 18.276 10.574 24.162 1.00 0.00 +ATOM 1437 H3 TOL 200 16.978 9.536 24.744 1.00 0.00 +ATOM 1438 H4 TOL 200 16.629 10.779 23.522 1.00 0.00 +ATOM 1439 H5 TOL 200 14.768 12.028 28.095 1.00 0.00 +ATOM 1440 H6 TOL 200 17.932 14.562 26.672 1.00 0.00 +ATOM 1441 H7 TOL 200 16.092 14.118 28.275 1.00 0.00 +TER +ATOM 1442 C TOL 201 11.945 20.817 17.106 1.00 0.00 +ATOM 1443 C1 TOL 201 11.540 21.237 15.839 1.00 0.00 +ATOM 1444 C2 TOL 201 11.598 21.564 18.232 1.00 0.00 +ATOM 1445 C3 TOL 201 12.749 19.570 17.257 1.00 0.00 +ATOM 1446 C4 TOL 201 10.788 22.404 15.698 1.00 0.00 +ATOM 1447 C5 TOL 201 10.846 22.730 18.091 1.00 0.00 +ATOM 1448 C6 TOL 201 10.441 23.150 16.824 1.00 0.00 +ATOM 1449 H TOL 201 11.805 20.665 14.953 1.00 0.00 +ATOM 1450 H1 TOL 201 11.909 21.248 19.225 1.00 0.00 +ATOM 1451 H2 TOL 201 12.547 19.083 18.216 1.00 0.00 +ATOM 1452 H3 TOL 201 12.505 18.846 16.472 1.00 0.00 +ATOM 1453 H4 TOL 201 13.817 19.803 17.199 1.00 0.00 +ATOM 1454 H5 TOL 201 10.473 22.731 14.712 1.00 0.00 +ATOM 1455 H6 TOL 201 10.577 23.312 18.967 1.00 0.00 +ATOM 1456 H7 TOL 201 9.856 24.058 16.714 1.00 0.00 +TER +ATOM 1457 C TOL 202 16.334 17.716 18.648 1.00 0.00 +ATOM 1458 C1 TOL 202 15.100 17.084 18.803 1.00 0.00 +ATOM 1459 C2 TOL 202 17.481 17.150 19.205 1.00 0.00 +ATOM 1460 C3 TOL 202 16.427 18.994 17.886 1.00 0.00 +ATOM 1461 C4 TOL 202 15.013 15.888 19.515 1.00 0.00 +ATOM 1462 C5 TOL 202 17.395 15.954 19.917 1.00 0.00 +ATOM 1463 C6 TOL 202 16.160 15.323 20.072 1.00 0.00 +ATOM 1464 H TOL 202 14.198 17.515 18.376 1.00 0.00 +ATOM 1465 H1 TOL 202 18.449 17.633 19.092 1.00 0.00 +ATOM 1466 H2 TOL 202 17.400 19.091 17.394 1.00 0.00 +ATOM 1467 H3 TOL 202 15.664 19.043 17.102 1.00 0.00 +ATOM 1468 H4 TOL 202 16.289 19.844 18.562 1.00 0.00 +ATOM 1469 H5 TOL 202 14.052 15.397 19.637 1.00 0.00 +ATOM 1470 H6 TOL 202 18.287 15.514 20.351 1.00 0.00 +ATOM 1471 H7 TOL 202 16.093 14.391 20.626 1.00 0.00 +TER +ATOM 1472 C TOL 203 18.056 13.032 4.245 1.00 0.00 +ATOM 1473 C1 TOL 203 19.146 12.244 3.873 1.00 0.00 +ATOM 1474 C2 TOL 203 18.261 14.339 4.689 1.00 0.00 +ATOM 1475 C3 TOL 203 16.674 12.479 4.168 1.00 0.00 +ATOM 1476 C4 TOL 203 20.439 12.762 3.945 1.00 0.00 +ATOM 1477 C5 TOL 203 19.555 14.857 4.761 1.00 0.00 +ATOM 1478 C6 TOL 203 20.643 14.068 4.389 1.00 0.00 +ATOM 1479 H TOL 203 19.000 11.224 3.528 1.00 0.00 +ATOM 1480 H1 TOL 203 17.421 14.963 4.984 1.00 0.00 +ATOM 1481 H2 TOL 203 15.944 13.267 3.958 1.00 0.00 +ATOM 1482 H3 TOL 203 16.589 11.740 3.364 1.00 0.00 +ATOM 1483 H4 TOL 203 16.409 11.998 5.115 1.00 0.00 +ATOM 1484 H5 TOL 203 21.287 12.148 3.657 1.00 0.00 +ATOM 1485 H6 TOL 203 19.714 15.873 5.108 1.00 0.00 +ATOM 1486 H7 TOL 203 21.650 14.471 4.446 1.00 0.00 +TER +ATOM 1487 C TOL 204 23.699 15.251 12.530 1.00 0.00 +ATOM 1488 C1 TOL 204 23.603 15.818 11.259 1.00 0.00 +ATOM 1489 C2 TOL 204 22.856 15.688 13.553 1.00 0.00 +ATOM 1490 C3 TOL 204 24.702 14.180 12.796 1.00 0.00 +ATOM 1491 C4 TOL 204 22.666 16.820 11.010 1.00 0.00 +ATOM 1492 C5 TOL 204 21.919 16.690 13.304 1.00 0.00 +ATOM 1493 C6 TOL 204 21.823 17.256 12.033 1.00 0.00 +ATOM 1494 H TOL 204 24.255 15.488 10.454 1.00 0.00 +ATOM 1495 H1 TOL 204 22.922 15.256 14.548 1.00 0.00 +ATOM 1496 H2 TOL 204 24.347 13.490 13.568 1.00 0.00 +ATOM 1497 H3 TOL 204 24.892 13.585 11.896 1.00 0.00 +ATOM 1498 H4 TOL 204 25.645 14.623 13.128 1.00 0.00 +ATOM 1499 H5 TOL 204 22.592 17.262 10.021 1.00 0.00 +ATOM 1500 H6 TOL 204 21.264 17.030 14.100 1.00 0.00 +ATOM 1501 H7 TOL 204 21.093 18.036 11.839 1.00 0.00 +TER +ATOM 1502 C TOL 205 4.053 19.997 28.172 1.00 0.00 +ATOM 1503 C1 TOL 205 5.012 20.508 29.048 1.00 0.00 +ATOM 1504 C2 TOL 205 4.446 19.446 26.953 1.00 0.00 +ATOM 1505 C3 TOL 205 2.608 20.042 28.540 1.00 0.00 +ATOM 1506 C4 TOL 205 6.363 20.466 28.704 1.00 0.00 +ATOM 1507 C5 TOL 205 5.797 19.404 26.609 1.00 0.00 +ATOM 1508 C6 TOL 205 6.755 19.914 27.484 1.00 0.00 +ATOM 1509 H TOL 205 4.718 20.942 30.000 1.00 0.00 +ATOM 1510 H1 TOL 205 3.708 19.047 26.261 1.00 0.00 +ATOM 1511 H2 TOL 205 2.062 19.202 28.099 1.00 0.00 +ATOM 1512 H3 TOL 205 2.475 19.977 29.625 1.00 0.00 +ATOM 1513 H4 TOL 205 2.160 20.976 28.188 1.00 0.00 +ATOM 1514 H5 TOL 205 7.109 20.864 29.384 1.00 0.00 +ATOM 1515 H6 TOL 205 6.103 18.976 25.659 1.00 0.00 +ATOM 1516 H7 TOL 205 7.807 19.882 27.216 1.00 0.00 +TER +ATOM 1517 C TOL 206 20.971 26.173 0.379 1.00 0.00 +ATOM 1518 C1 TOL 206 19.910 25.277 0.242 1.00 0.00 +ATOM 1519 C2 TOL 206 22.284 25.703 0.381 1.00 0.00 +ATOM 1520 C3 TOL 206 20.700 27.632 0.525 1.00 0.00 +ATOM 1521 C4 TOL 206 20.163 23.912 0.106 1.00 0.00 +ATOM 1522 C5 TOL 206 22.537 24.338 0.244 1.00 0.00 +ATOM 1523 C6 TOL 206 21.477 23.443 0.107 1.00 0.00 +ATOM 1524 H TOL 206 18.882 25.630 0.242 1.00 0.00 +ATOM 1525 H1 TOL 206 23.119 26.390 0.489 1.00 0.00 +ATOM 1526 H2 TOL 206 21.514 28.229 0.100 1.00 0.00 +ATOM 1527 H3 TOL 206 19.783 27.918 0.000 1.00 0.00 +ATOM 1528 H4 TOL 206 20.592 27.889 1.583 1.00 0.00 +ATOM 1529 H5 TOL 206 19.338 23.214 0.000 1.00 0.00 +ATOM 1530 H6 TOL 206 23.559 23.972 0.246 1.00 0.00 +ATOM 1531 H7 TOL 206 21.673 22.380 0.001 1.00 0.00 +TER +ATOM 1532 C TOL 207 21.401 18.519 16.970 1.00 0.00 +ATOM 1533 C1 TOL 207 20.386 18.968 17.816 1.00 0.00 +ATOM 1534 C2 TOL 207 21.593 19.128 15.729 1.00 0.00 +ATOM 1535 C3 TOL 207 22.279 17.391 17.392 1.00 0.00 +ATOM 1536 C4 TOL 207 19.564 20.024 17.421 1.00 0.00 +ATOM 1537 C5 TOL 207 20.771 20.183 15.335 1.00 0.00 +ATOM 1538 C6 TOL 207 19.757 20.631 16.181 1.00 0.00 +ATOM 1539 H TOL 207 20.224 18.501 18.784 1.00 0.00 +ATOM 1540 H1 TOL 207 22.379 18.786 15.060 1.00 0.00 +ATOM 1541 H2 TOL 207 23.280 17.487 16.960 1.00 0.00 +ATOM 1542 H3 TOL 207 22.400 17.370 18.480 1.00 0.00 +ATOM 1543 H4 TOL 207 21.847 16.438 17.069 1.00 0.00 +ATOM 1544 H5 TOL 207 18.774 20.372 18.079 1.00 0.00 +ATOM 1545 H6 TOL 207 20.920 20.656 14.369 1.00 0.00 +ATOM 1546 H7 TOL 207 19.117 21.453 15.874 1.00 0.00 +TER +ATOM 1547 C TOL 208 15.294 0.569 28.058 1.00 0.00 +ATOM 1548 C1 TOL 208 16.506 0.567 27.368 1.00 0.00 +ATOM 1549 C2 TOL 208 14.099 0.366 27.368 1.00 0.00 +ATOM 1550 C3 TOL 208 15.276 0.788 29.533 1.00 0.00 +ATOM 1551 C4 TOL 208 16.524 0.363 25.988 1.00 0.00 +ATOM 1552 C5 TOL 208 14.116 0.162 25.988 1.00 0.00 +ATOM 1553 C6 TOL 208 15.328 0.160 25.299 1.00 0.00 +ATOM 1554 H TOL 208 17.444 0.726 27.894 1.00 0.00 +ATOM 1555 H1 TOL 208 13.147 0.368 27.894 1.00 0.00 +ATOM 1556 H2 TOL 208 14.436 0.262 30.000 1.00 0.00 +ATOM 1557 H3 TOL 208 16.191 0.409 30.000 1.00 0.00 +ATOM 1558 H4 TOL 208 15.186 1.856 29.753 1.00 0.00 +ATOM 1559 H5 TOL 208 17.467 0.362 25.451 1.00 0.00 +ATOM 1560 H6 TOL 208 13.186 0.005 25.451 1.00 0.00 +ATOM 1561 H7 TOL 208 15.342 0.001 24.224 1.00 0.00 +TER +ATOM 1562 C TOL 209 3.332 10.579 1.613 1.00 0.00 +ATOM 1563 C1 TOL 209 2.132 10.503 0.905 1.00 0.00 +ATOM 1564 C2 TOL 209 3.505 9.826 2.775 1.00 0.00 +ATOM 1565 C3 TOL 209 4.429 11.463 1.127 1.00 0.00 +ATOM 1566 C4 TOL 209 1.105 9.675 1.360 1.00 0.00 +ATOM 1567 C5 TOL 209 2.478 8.999 3.229 1.00 0.00 +ATOM 1568 C6 TOL 209 1.279 8.923 2.522 1.00 0.00 +ATOM 1569 H TOL 209 1.984 11.085 0.000 1.00 0.00 +ATOM 1570 H1 TOL 209 4.435 9.878 3.336 1.00 0.00 +ATOM 1571 H2 TOL 209 5.411 11.061 1.397 1.00 0.00 +ATOM 1572 H3 TOL 209 4.410 11.554 0.035 1.00 0.00 +ATOM 1573 H4 TOL 209 4.327 12.462 1.563 1.00 0.00 +ATOM 1574 H5 TOL 209 0.171 9.617 0.810 1.00 0.00 +ATOM 1575 H6 TOL 209 2.612 8.414 4.134 1.00 0.00 +ATOM 1576 H7 TOL 209 0.479 8.279 2.876 1.00 0.00 +TER +ATOM 1577 C TOL 210 0.832 23.852 19.123 1.00 0.00 +ATOM 1578 C1 TOL 210 0.426 22.933 18.154 1.00 0.00 +ATOM 1579 C2 TOL 210 1.128 23.417 20.415 1.00 0.00 +ATOM 1580 C3 TOL 210 0.949 25.298 18.777 1.00 0.00 +ATOM 1581 C4 TOL 210 0.316 21.581 18.478 1.00 0.00 +ATOM 1582 C5 TOL 210 1.018 22.065 20.738 1.00 0.00 +ATOM 1583 C6 TOL 210 0.612 21.147 19.770 1.00 0.00 +ATOM 1584 H TOL 210 0.190 23.260 17.144 1.00 0.00 +ATOM 1585 H1 TOL 210 1.443 24.123 21.179 1.00 0.00 +ATOM 1586 H2 TOL 210 1.729 25.784 19.371 1.00 0.00 +ATOM 1587 H3 TOL 210 1.217 25.431 17.723 1.00 0.00 +ATOM 1588 H4 TOL 210 -0.002 25.806 18.963 1.00 0.00 +ATOM 1589 H5 TOL 210 -0.001 20.866 17.725 1.00 0.00 +ATOM 1590 H6 TOL 210 1.248 21.727 21.744 1.00 0.00 +ATOM 1591 H7 TOL 210 0.527 20.094 20.022 1.00 0.00 +TER +ATOM 1592 C TOL 211 27.813 24.590 19.185 1.00 0.00 +ATOM 1593 C1 TOL 211 27.103 23.548 19.780 1.00 0.00 +ATOM 1594 C2 TOL 211 27.214 25.841 19.027 1.00 0.00 +ATOM 1595 C3 TOL 211 29.212 24.369 18.717 1.00 0.00 +ATOM 1596 C4 TOL 211 25.795 23.755 20.217 1.00 0.00 +ATOM 1597 C5 TOL 211 25.906 26.048 19.464 1.00 0.00 +ATOM 1598 C6 TOL 211 25.197 25.005 20.060 1.00 0.00 +ATOM 1599 H TOL 211 27.557 22.568 19.907 1.00 0.00 +ATOM 1600 H1 TOL 211 27.756 26.661 18.563 1.00 0.00 +ATOM 1601 H2 TOL 211 29.801 25.289 18.783 1.00 0.00 +ATOM 1602 H3 TOL 211 29.719 23.618 19.331 1.00 0.00 +ATOM 1603 H4 TOL 211 29.210 24.028 17.677 1.00 0.00 +ATOM 1604 H5 TOL 211 25.242 22.943 20.680 1.00 0.00 +ATOM 1605 H6 TOL 211 25.440 27.021 19.341 1.00 0.00 +ATOM 1606 H7 TOL 211 24.178 25.166 20.400 1.00 0.00 +TER +ATOM 1607 C TOL 212 28.015 17.026 21.411 1.00 0.00 +ATOM 1608 C1 TOL 212 28.488 17.356 22.681 1.00 0.00 +ATOM 1609 C2 TOL 212 28.258 15.756 20.885 1.00 0.00 +ATOM 1610 C3 TOL 212 27.249 18.028 20.616 1.00 0.00 +ATOM 1611 C4 TOL 212 29.204 16.418 23.425 1.00 0.00 +ATOM 1612 C5 TOL 212 28.974 14.819 21.630 1.00 0.00 +ATOM 1613 C6 TOL 212 29.447 15.150 22.899 1.00 0.00 +ATOM 1614 H TOL 212 28.306 18.342 23.101 1.00 0.00 +ATOM 1615 H1 TOL 212 27.897 15.487 19.896 1.00 0.00 +ATOM 1616 H2 TOL 212 26.521 17.540 19.960 1.00 0.00 +ATOM 1617 H3 TOL 212 26.689 18.706 21.269 1.00 0.00 +ATOM 1618 H4 TOL 212 27.934 18.620 20.001 1.00 0.00 +ATOM 1619 H5 TOL 212 29.572 16.676 24.413 1.00 0.00 +ATOM 1620 H6 TOL 212 29.164 13.831 21.220 1.00 0.00 +ATOM 1621 H7 TOL 212 30.004 14.420 23.479 1.00 0.00 +TER +ATOM 1622 C TOL 213 28.224 5.078 1.739 1.00 0.00 +ATOM 1623 C1 TOL 213 29.168 5.613 0.862 1.00 0.00 +ATOM 1624 C2 TOL 213 27.366 5.926 2.440 1.00 0.00 +ATOM 1625 C3 TOL 213 28.133 3.602 1.928 1.00 0.00 +ATOM 1626 C4 TOL 213 29.254 6.994 0.685 1.00 0.00 +ATOM 1627 C5 TOL 213 27.452 7.307 2.264 1.00 0.00 +ATOM 1628 C6 TOL 213 28.396 7.841 1.386 1.00 0.00 +ATOM 1629 H TOL 213 29.844 4.963 0.311 1.00 0.00 +ATOM 1630 H1 TOL 213 26.628 5.523 3.129 1.00 0.00 +ATOM 1631 H2 TOL 213 27.108 3.297 2.167 1.00 0.00 +ATOM 1632 H3 TOL 213 28.422 3.069 1.017 1.00 0.00 +ATOM 1633 H4 TOL 213 28.791 3.287 2.743 1.00 0.00 +ATOM 1634 H5 TOL 213 29.989 7.409 0.003 1.00 0.00 +ATOM 1635 H6 TOL 213 26.785 7.967 2.810 1.00 0.00 +ATOM 1636 H7 TOL 213 28.462 8.916 1.248 1.00 0.00 +TER +ATOM 1637 C TOL 214 16.364 1.161 20.578 1.00 0.00 +ATOM 1638 C1 TOL 214 15.094 1.738 20.611 1.00 0.00 +ATOM 1639 C2 TOL 214 16.815 0.536 19.415 1.00 0.00 +ATOM 1640 C3 TOL 214 17.238 1.213 21.785 1.00 0.00 +ATOM 1641 C4 TOL 214 14.276 1.690 19.483 1.00 0.00 +ATOM 1642 C5 TOL 214 15.996 0.487 18.287 1.00 0.00 +ATOM 1643 C6 TOL 214 14.727 1.065 18.321 1.00 0.00 +ATOM 1644 H TOL 214 14.730 2.227 21.512 1.00 0.00 +ATOM 1645 H1 TOL 214 17.801 0.081 19.377 1.00 0.00 +ATOM 1646 H2 TOL 214 18.297 1.237 21.504 1.00 0.00 +ATOM 1647 H3 TOL 214 17.042 2.113 22.377 1.00 0.00 +ATOM 1648 H4 TOL 214 17.062 0.335 22.413 1.00 0.00 +ATOM 1649 H5 TOL 214 13.287 2.138 19.509 1.00 0.00 +ATOM 1650 H6 TOL 214 16.347 0.000 17.382 1.00 0.00 +ATOM 1651 H7 TOL 214 14.090 1.027 17.442 1.00 0.00 +TER +ATOM 1652 C TOL 215 24.333 3.457 3.375 1.00 0.00 +ATOM 1653 C1 TOL 215 24.189 2.832 2.136 1.00 0.00 +ATOM 1654 C2 TOL 215 24.520 4.838 3.440 1.00 0.00 +ATOM 1655 C3 TOL 215 24.286 2.651 4.628 1.00 0.00 +ATOM 1656 C4 TOL 215 24.233 3.586 0.964 1.00 0.00 +ATOM 1657 C5 TOL 215 24.564 5.593 2.268 1.00 0.00 +ATOM 1658 C6 TOL 215 24.420 4.967 1.030 1.00 0.00 +ATOM 1659 H TOL 215 24.045 1.756 2.072 1.00 0.00 +ATOM 1660 H1 TOL 215 24.636 5.338 4.399 1.00 0.00 +ATOM 1661 H2 TOL 215 23.882 3.236 5.460 1.00 0.00 +ATOM 1662 H3 TOL 215 23.641 1.774 4.509 1.00 0.00 +ATOM 1663 H4 TOL 215 25.292 2.312 4.894 1.00 0.00 +ATOM 1664 H5 TOL 215 24.122 3.099 0.000 1.00 0.00 +ATOM 1665 H6 TOL 215 24.711 6.667 2.319 1.00 0.00 +ATOM 1666 H7 TOL 215 24.455 5.554 0.117 1.00 0.00 +TER +ATOM 1667 C TOL 216 25.120 28.861 1.898 1.00 0.00 +ATOM 1668 C1 TOL 216 24.750 29.497 3.084 1.00 0.00 +ATOM 1669 C2 TOL 216 26.363 28.234 1.803 1.00 0.00 +ATOM 1670 C3 TOL 216 24.189 28.852 0.734 1.00 0.00 +ATOM 1671 C4 TOL 216 25.621 29.505 4.173 1.00 0.00 +ATOM 1672 C5 TOL 216 27.235 28.243 2.892 1.00 0.00 +ATOM 1673 C6 TOL 216 26.863 28.878 4.077 1.00 0.00 +ATOM 1674 H TOL 216 23.785 29.990 3.170 1.00 0.00 +ATOM 1675 H1 TOL 216 26.665 27.738 0.884 1.00 0.00 +ATOM 1676 H2 TOL 216 24.320 27.949 0.130 1.00 0.00 +ATOM 1677 H3 TOL 216 23.145 28.869 1.063 1.00 0.00 +ATOM 1678 H4 TOL 216 24.371 29.727 0.101 1.00 0.00 +ATOM 1679 H5 TOL 216 25.333 30.000 5.095 1.00 0.00 +ATOM 1680 H6 TOL 216 28.202 27.756 2.817 1.00 0.00 +ATOM 1681 H7 TOL 216 27.542 28.885 4.925 1.00 0.00 +TER +ATOM 1682 C TOL 217 1.638 24.132 13.903 1.00 0.00 +ATOM 1683 C1 TOL 217 1.054 25.071 14.754 1.00 0.00 +ATOM 1684 C2 TOL 217 2.993 24.230 13.584 1.00 0.00 +ATOM 1685 C3 TOL 217 0.816 23.026 13.334 1.00 0.00 +ATOM 1686 C4 TOL 217 1.823 26.106 15.285 1.00 0.00 +ATOM 1687 C5 TOL 217 3.763 25.265 14.115 1.00 0.00 +ATOM 1688 C6 TOL 217 3.177 26.202 14.966 1.00 0.00 +ATOM 1689 H TOL 217 -0.001 25.007 15.008 1.00 0.00 +ATOM 1690 H1 TOL 217 3.460 23.506 12.920 1.00 0.00 +ATOM 1691 H2 TOL 217 1.422 22.130 13.166 1.00 0.00 +ATOM 1692 H3 TOL 217 0.008 22.744 14.018 1.00 0.00 +ATOM 1693 H4 TOL 217 0.376 23.337 12.382 1.00 0.00 +ATOM 1694 H5 TOL 217 1.368 26.836 15.947 1.00 0.00 +ATOM 1695 H6 TOL 217 4.816 25.341 13.866 1.00 0.00 +ATOM 1696 H7 TOL 217 3.776 27.008 15.380 1.00 0.00 +TER +ATOM 1697 C TOL 218 22.790 10.972 27.954 1.00 0.00 +ATOM 1698 C1 TOL 218 22.643 12.298 27.544 1.00 0.00 +ATOM 1699 C2 TOL 218 23.528 10.080 27.175 1.00 0.00 +ATOM 1700 C3 TOL 218 22.159 10.510 29.223 1.00 0.00 +ATOM 1701 C4 TOL 218 23.234 12.731 26.356 1.00 0.00 +ATOM 1702 C5 TOL 218 24.119 10.513 25.988 1.00 0.00 +ATOM 1703 C6 TOL 218 23.971 11.838 25.579 1.00 0.00 +ATOM 1704 H TOL 218 22.069 13.002 28.140 1.00 0.00 +ATOM 1705 H1 TOL 218 23.648 9.044 27.483 1.00 0.00 +ATOM 1706 H2 TOL 218 22.743 9.707 29.685 1.00 0.00 +ATOM 1707 H3 TOL 218 22.098 11.324 29.953 1.00 0.00 +ATOM 1708 H4 TOL 218 21.148 10.139 29.026 1.00 0.00 +ATOM 1709 H5 TOL 218 23.118 13.762 26.037 1.00 0.00 +ATOM 1710 H6 TOL 218 24.692 9.818 25.382 1.00 0.00 +ATOM 1711 H7 TOL 218 24.431 12.175 24.654 1.00 0.00 +TER +ATOM 1712 C TOL 219 13.867 4.551 1.152 1.00 0.00 +ATOM 1713 C1 TOL 219 14.758 3.492 0.979 1.00 0.00 +ATOM 1714 C2 TOL 219 14.346 5.859 1.236 1.00 0.00 +ATOM 1715 C3 TOL 219 12.403 4.286 1.249 1.00 0.00 +ATOM 1716 C4 TOL 219 16.128 3.740 0.888 1.00 0.00 +ATOM 1717 C5 TOL 219 15.716 6.107 1.145 1.00 0.00 +ATOM 1718 C6 TOL 219 16.606 5.048 0.972 1.00 0.00 +ATOM 1719 H TOL 219 14.398 2.469 0.914 1.00 0.00 +ATOM 1720 H1 TOL 219 13.662 6.693 1.373 1.00 0.00 +ATOM 1721 H2 TOL 219 11.822 5.126 0.854 1.00 0.00 +ATOM 1722 H3 TOL 219 12.123 3.401 0.668 1.00 0.00 +ATOM 1723 H4 TOL 219 12.119 4.123 2.293 1.00 0.00 +ATOM 1724 H5 TOL 219 16.822 2.916 0.754 1.00 0.00 +ATOM 1725 H6 TOL 219 16.089 7.125 1.211 1.00 0.00 +ATOM 1726 H7 TOL 219 17.673 5.241 0.901 1.00 0.00 +TER +ATOM 1727 C TOL 220 26.102 12.350 16.481 1.00 0.00 +ATOM 1728 C1 TOL 220 27.364 12.195 17.055 1.00 0.00 +ATOM 1729 C2 TOL 220 25.052 11.518 16.871 1.00 0.00 +ATOM 1730 C3 TOL 220 25.875 13.404 15.451 1.00 0.00 +ATOM 1731 C4 TOL 220 27.576 11.209 18.018 1.00 0.00 +ATOM 1732 C5 TOL 220 25.264 10.532 17.835 1.00 0.00 +ATOM 1733 C6 TOL 220 26.526 10.378 18.408 1.00 0.00 +ATOM 1734 H TOL 220 28.190 12.835 16.758 1.00 0.00 +ATOM 1735 H1 TOL 220 24.064 11.627 16.430 1.00 0.00 +ATOM 1736 H2 TOL 220 24.845 13.773 15.483 1.00 0.00 +ATOM 1737 H3 TOL 220 26.530 14.266 15.617 1.00 0.00 +ATOM 1738 H4 TOL 220 26.072 13.001 14.453 1.00 0.00 +ATOM 1739 H5 TOL 220 28.558 11.088 18.464 1.00 0.00 +ATOM 1740 H6 TOL 220 24.447 9.884 18.138 1.00 0.00 +ATOM 1741 H7 TOL 220 26.691 9.610 19.158 1.00 0.00 +TER +ATOM 1742 C TOL 221 25.825 18.996 6.488 1.00 0.00 +ATOM 1743 C1 TOL 221 26.316 20.197 5.974 1.00 0.00 +ATOM 1744 C2 TOL 221 26.694 17.929 6.716 1.00 0.00 +ATOM 1745 C3 TOL 221 24.373 18.854 6.792 1.00 0.00 +ATOM 1746 C4 TOL 221 27.675 20.330 5.689 1.00 0.00 +ATOM 1747 C5 TOL 221 28.053 18.062 6.431 1.00 0.00 +ATOM 1748 C6 TOL 221 28.543 19.263 5.917 1.00 0.00 +ATOM 1749 H TOL 221 25.649 21.035 5.790 1.00 0.00 +ATOM 1750 H1 TOL 221 26.324 16.987 7.113 1.00 0.00 +ATOM 1751 H2 TOL 221 24.210 18.161 7.625 1.00 0.00 +ATOM 1752 H3 TOL 221 23.934 19.814 7.083 1.00 0.00 +ATOM 1753 H4 TOL 221 23.840 18.478 5.913 1.00 0.00 +ATOM 1754 H5 TOL 221 28.057 21.264 5.289 1.00 0.00 +ATOM 1755 H6 TOL 221 28.729 17.231 6.607 1.00 0.00 +ATOM 1756 H7 TOL 221 29.601 19.367 5.695 1.00 0.00 +TER +ATOM 1757 C TOL 222 4.442 26.321 11.693 1.00 0.00 +ATOM 1758 C1 TOL 222 3.399 25.404 11.561 1.00 0.00 +ATOM 1759 C2 TOL 222 5.646 26.108 11.020 1.00 0.00 +ATOM 1760 C3 TOL 222 4.271 27.527 12.552 1.00 0.00 +ATOM 1761 C4 TOL 222 3.559 24.275 10.757 1.00 0.00 +ATOM 1762 C5 TOL 222 5.806 24.979 10.216 1.00 0.00 +ATOM 1763 C6 TOL 222 4.762 24.063 10.085 1.00 0.00 +ATOM 1764 H TOL 222 2.457 25.557 12.081 1.00 0.00 +ATOM 1765 H1 TOL 222 6.467 26.814 11.116 1.00 0.00 +ATOM 1766 H2 TOL 222 4.863 28.368 12.175 1.00 0.00 +ATOM 1767 H3 TOL 222 3.226 27.854 12.570 1.00 0.00 +ATOM 1768 H4 TOL 222 4.587 27.306 13.576 1.00 0.00 +ATOM 1769 H5 TOL 222 2.747 23.561 10.655 1.00 0.00 +ATOM 1770 H6 TOL 222 6.743 24.813 9.694 1.00 0.00 +ATOM 1771 H7 TOL 222 4.887 23.185 9.459 1.00 0.00 +TER +ATOM 1772 C TOL 223 4.812 22.546 19.302 1.00 0.00 +ATOM 1773 C1 TOL 223 4.088 23.406 20.127 1.00 0.00 +ATOM 1774 C2 TOL 223 5.523 23.057 18.215 1.00 0.00 +ATOM 1775 C3 TOL 223 4.827 21.081 19.580 1.00 0.00 +ATOM 1776 C4 TOL 223 4.075 24.776 19.867 1.00 0.00 +ATOM 1777 C5 TOL 223 5.510 24.427 17.955 1.00 0.00 +ATOM 1778 C6 TOL 223 4.785 25.286 18.781 1.00 0.00 +ATOM 1779 H TOL 223 3.528 23.020 20.976 1.00 0.00 +ATOM 1780 H1 TOL 223 6.090 22.397 17.563 1.00 0.00 +ATOM 1781 H2 TOL 223 5.770 20.627 19.259 1.00 0.00 +ATOM 1782 H3 TOL 223 4.723 20.882 20.652 1.00 0.00 +ATOM 1783 H4 TOL 223 4.003 20.591 19.052 1.00 0.00 +ATOM 1784 H5 TOL 223 3.510 25.446 20.509 1.00 0.00 +ATOM 1785 H6 TOL 223 6.062 24.825 17.109 1.00 0.00 +ATOM 1786 H7 TOL 223 4.775 26.353 18.578 1.00 0.00 +TER +ATOM 1787 C TOL 224 8.906 28.783 21.456 1.00 0.00 +ATOM 1788 C1 TOL 224 10.122 28.102 21.397 1.00 0.00 +ATOM 1789 C2 TOL 224 8.294 29.220 20.281 1.00 0.00 +ATOM 1790 C3 TOL 224 8.260 29.043 22.775 1.00 0.00 +ATOM 1791 C4 TOL 224 10.726 27.859 20.164 1.00 0.00 +ATOM 1792 C5 TOL 224 8.898 28.977 19.048 1.00 0.00 +ATOM 1793 C6 TOL 224 10.114 28.296 18.989 1.00 0.00 +ATOM 1794 H TOL 224 10.610 27.758 22.306 1.00 0.00 +ATOM 1795 H1 TOL 224 7.347 29.753 20.314 1.00 0.00 +ATOM 1796 H2 TOL 224 7.169 29.068 22.682 1.00 0.00 +ATOM 1797 H3 TOL 224 8.502 28.255 23.496 1.00 0.00 +ATOM 1798 H4 TOL 224 8.601 30.002 23.177 1.00 0.00 +ATOM 1799 H5 TOL 224 11.673 27.330 20.118 1.00 0.00 +ATOM 1800 H6 TOL 224 8.423 29.318 18.133 1.00 0.00 +ATOM 1801 H7 TOL 224 10.585 28.107 18.029 1.00 0.00 +TER +ATOM 1802 C TOL 225 29.645 25.629 23.491 1.00 0.00 +ATOM 1803 C1 TOL 225 29.658 26.734 24.342 1.00 0.00 +ATOM 1804 C2 TOL 225 29.769 25.809 22.113 1.00 0.00 +ATOM 1805 C3 TOL 225 29.500 24.256 24.054 1.00 0.00 +ATOM 1806 C4 TOL 225 29.794 28.019 23.816 1.00 0.00 +ATOM 1807 C5 TOL 225 29.905 27.094 21.587 1.00 0.00 +ATOM 1808 C6 TOL 225 29.918 28.198 22.438 1.00 0.00 +ATOM 1809 H TOL 225 29.561 26.607 25.418 1.00 0.00 +ATOM 1810 H1 TOL 225 29.758 24.956 21.439 1.00 0.00 +ATOM 1811 H2 TOL 225 30.016 23.517 23.432 1.00 0.00 +ATOM 1812 H3 TOL 225 29.935 24.192 25.057 1.00 0.00 +ATOM 1813 H4 TOL 225 28.441 23.985 24.114 1.00 0.00 +ATOM 1814 H5 TOL 225 29.804 28.879 24.478 1.00 0.00 +ATOM 1815 H6 TOL 225 30.000 27.234 20.514 1.00 0.00 +ATOM 1816 H7 TOL 225 30.024 29.198 22.029 1.00 0.00 +TER +ATOM 1817 C TOL 226 9.950 2.661 4.849 1.00 0.00 +ATOM 1818 C1 TOL 226 11.084 2.504 5.646 1.00 0.00 +ATOM 1819 C2 TOL 226 8.790 1.941 5.138 1.00 0.00 +ATOM 1820 C3 TOL 226 9.976 3.598 3.690 1.00 0.00 +ATOM 1821 C4 TOL 226 11.059 1.628 6.731 1.00 0.00 +ATOM 1822 C5 TOL 226 8.765 1.064 6.223 1.00 0.00 +ATOM 1823 C6 TOL 226 9.899 0.908 7.019 1.00 0.00 +ATOM 1824 H TOL 226 11.994 3.058 5.431 1.00 0.00 +ATOM 1825 H1 TOL 226 7.900 2.053 4.524 1.00 0.00 +ATOM 1826 H2 TOL 226 8.986 4.026 3.505 1.00 0.00 +ATOM 1827 H3 TOL 226 10.658 4.436 3.875 1.00 0.00 +ATOM 1828 H4 TOL 226 10.306 3.071 2.789 1.00 0.00 +ATOM 1829 H5 TOL 226 11.942 1.505 7.351 1.00 0.00 +ATOM 1830 H6 TOL 226 7.863 0.503 6.446 1.00 0.00 +ATOM 1831 H7 TOL 226 9.880 0.225 7.863 1.00 0.00 +TER +ATOM 1832 C TOL 227 27.822 10.405 14.958 1.00 0.00 +ATOM 1833 C1 TOL 227 27.177 9.588 15.888 1.00 0.00 +ATOM 1834 C2 TOL 227 27.073 11.147 14.044 1.00 0.00 +ATOM 1835 C3 TOL 227 29.310 10.485 14.941 1.00 0.00 +ATOM 1836 C4 TOL 227 25.784 9.514 15.903 1.00 0.00 +ATOM 1837 C5 TOL 227 25.680 11.072 14.060 1.00 0.00 +ATOM 1838 C6 TOL 227 25.036 10.256 14.990 1.00 0.00 +ATOM 1839 H TOL 227 27.749 9.004 16.603 1.00 0.00 +ATOM 1840 H1 TOL 227 27.563 11.785 13.314 1.00 0.00 +ATOM 1841 H2 TOL 227 29.649 11.468 14.600 1.00 0.00 +ATOM 1842 H3 TOL 227 29.725 10.331 15.943 1.00 0.00 +ATOM 1843 H4 TOL 227 29.719 9.721 14.272 1.00 0.00 +ATOM 1844 H5 TOL 227 25.282 8.877 16.626 1.00 0.00 +ATOM 1845 H6 TOL 227 25.097 11.649 13.349 1.00 0.00 +ATOM 1846 H7 TOL 227 23.951 10.197 15.002 1.00 0.00 +TER +ATOM 1847 C TOL 228 14.362 6.933 9.778 1.00 0.00 +ATOM 1848 C1 TOL 228 15.092 6.687 8.616 1.00 0.00 +ATOM 1849 C2 TOL 228 13.585 5.919 10.340 1.00 0.00 +ATOM 1850 C3 TOL 228 14.410 8.278 10.420 1.00 0.00 +ATOM 1851 C4 TOL 228 15.047 5.429 8.015 1.00 0.00 +ATOM 1852 C5 TOL 228 13.539 4.661 9.740 1.00 0.00 +ATOM 1853 C6 TOL 228 14.270 4.416 8.578 1.00 0.00 +ATOM 1854 H TOL 228 15.700 7.469 8.167 1.00 0.00 +ATOM 1855 H1 TOL 228 13.009 6.098 11.245 1.00 0.00 +ATOM 1856 H2 TOL 228 14.279 8.203 11.504 1.00 0.00 +ATOM 1857 H3 TOL 228 15.377 8.763 10.247 1.00 0.00 +ATOM 1858 H4 TOL 228 13.620 8.916 10.014 1.00 0.00 +ATOM 1859 H5 TOL 228 15.615 5.238 7.110 1.00 0.00 +ATOM 1860 H6 TOL 228 12.934 3.872 10.177 1.00 0.00 +ATOM 1861 H7 TOL 228 14.235 3.436 8.110 1.00 0.00 +TER +ATOM 1862 C TOL 229 22.821 11.245 2.683 1.00 0.00 +ATOM 1863 C1 TOL 229 21.622 10.558 2.491 1.00 0.00 +ATOM 1864 C2 TOL 229 23.107 12.375 1.917 1.00 0.00 +ATOM 1865 C3 TOL 229 23.796 10.771 3.707 1.00 0.00 +ATOM 1866 C4 TOL 229 20.709 11.001 1.533 1.00 0.00 +ATOM 1867 C5 TOL 229 22.194 12.819 0.960 1.00 0.00 +ATOM 1868 C6 TOL 229 20.996 12.131 0.768 1.00 0.00 +ATOM 1869 H TOL 229 21.388 9.675 3.080 1.00 0.00 +ATOM 1870 H1 TOL 229 24.038 12.918 2.056 1.00 0.00 +ATOM 1871 H2 TOL 229 24.367 11.606 4.125 1.00 0.00 +ATOM 1872 H3 TOL 229 23.285 10.281 4.542 1.00 0.00 +ATOM 1873 H4 TOL 229 24.495 10.058 3.257 1.00 0.00 +ATOM 1874 H5 TOL 229 19.777 10.466 1.383 1.00 0.00 +ATOM 1875 H6 TOL 229 22.417 13.698 0.363 1.00 0.00 +ATOM 1876 H7 TOL 229 20.285 12.477 0.023 1.00 0.00 +TER +ATOM 1877 C TOL 230 12.571 25.408 27.522 1.00 0.00 +ATOM 1878 C1 TOL 230 13.535 25.746 26.571 1.00 0.00 +ATOM 1879 C2 TOL 230 12.962 24.887 28.755 1.00 0.00 +ATOM 1880 C3 TOL 230 11.124 25.605 27.220 1.00 0.00 +ATOM 1881 C4 TOL 230 14.889 25.562 26.853 1.00 0.00 +ATOM 1882 C5 TOL 230 14.316 24.702 29.038 1.00 0.00 +ATOM 1883 C6 TOL 230 15.278 25.040 28.087 1.00 0.00 +ATOM 1884 H TOL 230 13.243 26.152 25.605 1.00 0.00 +ATOM 1885 H1 TOL 230 12.221 24.618 29.504 1.00 0.00 +ATOM 1886 H2 TOL 230 10.557 25.824 28.130 1.00 0.00 +ATOM 1887 H3 TOL 230 10.975 26.449 26.538 1.00 0.00 +ATOM 1888 H4 TOL 230 10.712 24.704 26.757 1.00 0.00 +ATOM 1889 H5 TOL 230 15.638 25.823 26.113 1.00 0.00 +ATOM 1890 H6 TOL 230 14.620 24.295 29.997 1.00 0.00 +ATOM 1891 H7 TOL 230 16.332 24.897 28.307 1.00 0.00 +TER +ATOM 1892 C TOL 231 11.829 5.305 28.238 1.00 0.00 +ATOM 1893 C1 TOL 231 11.244 6.295 27.448 1.00 0.00 +ATOM 1894 C2 TOL 231 11.249 4.038 28.310 1.00 0.00 +ATOM 1895 C3 TOL 231 13.073 5.601 29.006 1.00 0.00 +ATOM 1896 C4 TOL 231 10.080 6.018 26.730 1.00 0.00 +ATOM 1897 C5 TOL 231 10.086 3.761 27.593 1.00 0.00 +ATOM 1898 C6 TOL 231 9.502 4.751 26.803 1.00 0.00 +ATOM 1899 H TOL 231 11.684 7.286 27.385 1.00 0.00 +ATOM 1900 H1 TOL 231 11.694 3.258 28.924 1.00 0.00 +ATOM 1901 H2 TOL 231 13.690 4.704 29.119 1.00 0.00 +ATOM 1902 H3 TOL 231 13.685 6.349 28.491 1.00 0.00 +ATOM 1903 H4 TOL 231 12.818 5.980 30.000 1.00 0.00 +ATOM 1904 H5 TOL 231 9.625 6.788 26.116 1.00 0.00 +ATOM 1905 H6 TOL 231 9.634 2.775 27.649 1.00 0.00 +ATOM 1906 H7 TOL 231 8.596 4.535 26.244 1.00 0.00 +TER +ATOM 1907 C TOL 232 10.131 25.051 13.932 1.00 0.00 +ATOM 1908 C1 TOL 232 10.998 24.430 13.032 1.00 0.00 +ATOM 1909 C2 TOL 232 8.897 24.470 14.224 1.00 0.00 +ATOM 1910 C3 TOL 232 10.524 26.334 14.582 1.00 0.00 +ATOM 1911 C4 TOL 232 10.631 23.230 12.424 1.00 0.00 +ATOM 1912 C5 TOL 232 8.529 23.269 13.615 1.00 0.00 +ATOM 1913 C6 TOL 232 9.397 22.650 12.716 1.00 0.00 +ATOM 1914 H TOL 232 11.962 24.874 12.795 1.00 0.00 +ATOM 1915 H1 TOL 232 8.211 24.944 14.922 1.00 0.00 +ATOM 1916 H2 TOL 232 10.079 26.424 15.579 1.00 0.00 +ATOM 1917 H3 TOL 232 11.610 26.396 14.709 1.00 0.00 +ATOM 1918 H4 TOL 232 10.194 27.180 13.972 1.00 0.00 +ATOM 1919 H5 TOL 232 11.305 22.748 11.723 1.00 0.00 +ATOM 1920 H6 TOL 232 7.568 22.818 13.841 1.00 0.00 +ATOM 1921 H7 TOL 232 9.111 21.715 12.242 1.00 0.00 +TER +ATOM 1922 C TOL 233 8.105 7.930 20.724 1.00 0.00 +ATOM 1923 C1 TOL 233 7.237 6.984 20.177 1.00 0.00 +ATOM 1924 C2 TOL 233 7.637 9.207 21.034 1.00 0.00 +ATOM 1925 C3 TOL 233 9.531 7.577 20.977 1.00 0.00 +ATOM 1926 C4 TOL 233 5.903 7.315 19.940 1.00 0.00 +ATOM 1927 C5 TOL 233 6.302 9.538 20.798 1.00 0.00 +ATOM 1928 C6 TOL 233 5.436 8.592 20.251 1.00 0.00 +ATOM 1929 H TOL 233 7.590 5.986 19.929 1.00 0.00 +ATOM 1930 H1 TOL 233 8.303 9.954 21.459 1.00 0.00 +ATOM 1931 H2 TOL 233 9.930 8.131 21.832 1.00 0.00 +ATOM 1932 H3 TOL 233 9.639 6.511 21.206 1.00 0.00 +ATOM 1933 H4 TOL 233 10.137 7.808 20.095 1.00 0.00 +ATOM 1934 H5 TOL 233 5.229 6.579 19.514 1.00 0.00 +ATOM 1935 H6 TOL 233 5.938 10.532 21.038 1.00 0.00 +ATOM 1936 H7 TOL 233 4.397 8.849 20.067 1.00 0.00 +TER +ATOM 1937 C TOL 234 24.342 26.900 11.752 1.00 0.00 +ATOM 1938 C1 TOL 234 24.879 28.139 12.103 1.00 0.00 +ATOM 1939 C2 TOL 234 24.516 26.406 10.459 1.00 0.00 +ATOM 1940 C3 TOL 234 23.582 26.104 12.759 1.00 0.00 +ATOM 1941 C4 TOL 234 25.589 28.884 11.162 1.00 0.00 +ATOM 1942 C5 TOL 234 25.226 27.151 9.518 1.00 0.00 +ATOM 1943 C6 TOL 234 25.763 28.389 9.869 1.00 0.00 +ATOM 1944 H TOL 234 24.748 28.536 13.107 1.00 0.00 +ATOM 1945 H1 TOL 234 24.101 25.443 10.173 1.00 0.00 +ATOM 1946 H2 TOL 234 23.688 25.030 12.574 1.00 0.00 +ATOM 1947 H3 TOL 234 23.951 26.293 13.772 1.00 0.00 +ATOM 1948 H4 TOL 234 22.520 26.365 12.719 1.00 0.00 +ATOM 1949 H5 TOL 234 26.006 29.848 11.435 1.00 0.00 +ATOM 1950 H6 TOL 234 25.361 26.767 8.511 1.00 0.00 +ATOM 1951 H7 TOL 234 26.316 28.969 9.136 1.00 0.00 +TER +ATOM 1952 C TOL 235 1.878 10.368 22.639 1.00 0.00 +ATOM 1953 C1 TOL 235 1.950 9.224 21.844 1.00 0.00 +ATOM 1954 C2 TOL 235 3.008 10.812 23.326 1.00 0.00 +ATOM 1955 C3 TOL 235 0.593 11.116 22.754 1.00 0.00 +ATOM 1956 C4 TOL 235 3.152 8.524 21.736 1.00 0.00 +ATOM 1957 C5 TOL 235 4.210 10.112 23.218 1.00 0.00 +ATOM 1958 C6 TOL 235 4.281 8.968 22.424 1.00 0.00 +ATOM 1959 H TOL 235 1.076 8.866 21.306 1.00 0.00 +ATOM 1960 H1 TOL 235 2.964 11.701 23.950 1.00 0.00 +ATOM 1961 H2 TOL 235 0.771 12.184 22.918 1.00 0.00 +ATOM 1962 H3 TOL 235 0.000 11.026 21.838 1.00 0.00 +ATOM 1963 H4 TOL 235 0.006 10.726 23.591 1.00 0.00 +ATOM 1964 H5 TOL 235 3.208 7.633 21.119 1.00 0.00 +ATOM 1965 H6 TOL 235 5.089 10.457 23.754 1.00 0.00 +ATOM 1966 H7 TOL 235 5.217 8.424 22.340 1.00 0.00 +TER +ATOM 1967 C TOL 236 27.107 12.812 21.519 1.00 0.00 +ATOM 1968 C1 TOL 236 27.115 13.583 20.357 1.00 0.00 +ATOM 1969 C2 TOL 236 28.140 11.906 21.762 1.00 0.00 +ATOM 1970 C3 TOL 236 25.994 12.955 22.502 1.00 0.00 +ATOM 1971 C4 TOL 236 28.156 13.449 19.438 1.00 0.00 +ATOM 1972 C5 TOL 236 29.181 11.772 20.843 1.00 0.00 +ATOM 1973 C6 TOL 236 29.189 12.544 19.682 1.00 0.00 +ATOM 1974 H TOL 236 26.315 14.291 20.155 1.00 0.00 +ATOM 1975 H1 TOL 236 28.144 11.297 22.663 1.00 0.00 +ATOM 1976 H2 TOL 236 26.338 12.751 23.521 1.00 0.00 +ATOM 1977 H3 TOL 236 25.591 13.973 22.496 1.00 0.00 +ATOM 1978 H4 TOL 236 25.187 12.257 22.258 1.00 0.00 +ATOM 1979 H5 TOL 236 28.162 14.049 18.534 1.00 0.00 +ATOM 1980 H6 TOL 236 29.984 11.067 21.032 1.00 0.00 +ATOM 1981 H7 TOL 236 29.999 12.440 18.966 1.00 0.00 +TER +ATOM 1982 C TOL 237 17.173 9.839 1.443 1.00 0.00 +ATOM 1983 C1 TOL 237 18.268 9.142 0.932 1.00 0.00 +ATOM 1984 C2 TOL 237 16.583 9.430 2.639 1.00 0.00 +ATOM 1985 C3 TOL 237 16.634 11.021 0.711 1.00 0.00 +ATOM 1986 C4 TOL 237 18.773 8.036 1.616 1.00 0.00 +ATOM 1987 C5 TOL 237 17.087 8.324 3.323 1.00 0.00 +ATOM 1988 C6 TOL 237 18.182 7.627 2.812 1.00 0.00 +ATOM 1989 H TOL 237 18.736 9.450 0.000 1.00 0.00 +ATOM 1990 H1 TOL 237 15.728 9.963 3.046 1.00 0.00 +ATOM 1991 H2 TOL 237 16.197 11.749 1.403 1.00 0.00 +ATOM 1992 H3 TOL 237 17.425 11.539 0.159 1.00 0.00 +ATOM 1993 H4 TOL 237 15.862 10.704 0.003 1.00 0.00 +ATOM 1994 H5 TOL 237 19.624 7.493 1.218 1.00 0.00 +ATOM 1995 H6 TOL 237 16.627 8.004 4.253 1.00 0.00 +ATOM 1996 H7 TOL 237 18.575 6.766 3.345 1.00 0.00 +TER +ATOM 1997 C TOL 238 20.141 22.435 7.255 1.00 0.00 +ATOM 1998 C1 TOL 238 19.812 22.575 5.907 1.00 0.00 +ATOM 1999 C2 TOL 238 21.457 22.159 7.626 1.00 0.00 +ATOM 2000 C3 TOL 238 19.086 22.581 8.300 1.00 0.00 +ATOM 2001 C4 TOL 238 20.798 22.439 4.930 1.00 0.00 +ATOM 2002 C5 TOL 238 22.443 22.023 6.650 1.00 0.00 +ATOM 2003 C6 TOL 238 22.114 22.163 5.302 1.00 0.00 +ATOM 2004 H TOL 238 18.790 22.789 5.605 1.00 0.00 +ATOM 2005 H1 TOL 238 21.726 22.046 8.674 1.00 0.00 +ATOM 2006 H2 TOL 238 19.505 22.976 9.231 1.00 0.00 +ATOM 2007 H3 TOL 238 18.305 23.278 7.978 1.00 0.00 +ATOM 2008 H4 TOL 238 18.626 21.610 8.505 1.00 0.00 +ATOM 2009 H5 TOL 238 20.542 22.547 3.881 1.00 0.00 +ATOM 2010 H6 TOL 238 23.467 21.807 6.938 1.00 0.00 +ATOM 2011 H7 TOL 238 22.882 22.057 4.541 1.00 0.00 +TER +ATOM 2012 C TOL 239 21.948 12.721 12.389 1.00 0.00 +ATOM 2013 C1 TOL 239 21.032 12.774 13.441 1.00 0.00 +ATOM 2014 C2 TOL 239 21.971 13.738 11.434 1.00 0.00 +ATOM 2015 C3 TOL 239 22.900 11.578 12.285 1.00 0.00 +ATOM 2016 C4 TOL 239 20.142 13.843 13.538 1.00 0.00 +ATOM 2017 C5 TOL 239 21.080 14.807 11.531 1.00 0.00 +ATOM 2018 C6 TOL 239 20.166 14.859 12.583 1.00 0.00 +ATOM 2019 H TOL 239 21.003 11.987 14.190 1.00 0.00 +ATOM 2020 H1 TOL 239 22.678 13.707 10.609 1.00 0.00 +ATOM 2021 H2 TOL 239 23.838 11.887 11.813 1.00 0.00 +ATOM 2022 H3 TOL 239 23.153 11.184 13.275 1.00 0.00 +ATOM 2023 H4 TOL 239 22.456 10.773 11.691 1.00 0.00 +ATOM 2024 H5 TOL 239 19.429 13.884 14.356 1.00 0.00 +ATOM 2025 H6 TOL 239 21.098 15.598 10.787 1.00 0.00 +ATOM 2026 H7 TOL 239 19.473 15.692 12.658 1.00 0.00 +TER +ATOM 2027 C TOL 240 13.651 27.294 17.956 1.00 0.00 +ATOM 2028 C1 TOL 240 14.993 27.081 17.642 1.00 0.00 +ATOM 2029 C2 TOL 240 12.794 26.207 18.128 1.00 0.00 +ATOM 2030 C3 TOL 240 13.132 28.684 18.109 1.00 0.00 +ATOM 2031 C4 TOL 240 15.478 25.781 17.499 1.00 0.00 +ATOM 2032 C5 TOL 240 13.279 24.907 17.985 1.00 0.00 +ATOM 2033 C6 TOL 240 14.621 24.694 17.671 1.00 0.00 +ATOM 2034 H TOL 240 15.671 27.920 17.503 1.00 0.00 +ATOM 2035 H1 TOL 240 11.746 26.360 18.371 1.00 0.00 +ATOM 2036 H2 TOL 240 12.310 28.722 18.831 1.00 0.00 +ATOM 2037 H3 TOL 240 13.913 29.359 18.475 1.00 0.00 +ATOM 2038 H4 TOL 240 12.771 29.057 17.145 1.00 0.00 +ATOM 2039 H5 TOL 240 16.523 25.615 17.253 1.00 0.00 +ATOM 2040 H6 TOL 240 12.612 24.060 18.118 1.00 0.00 +ATOM 2041 H7 TOL 240 14.999 23.682 17.560 1.00 0.00 +TER +ATOM 2042 C TOL 241 2.748 20.129 16.074 1.00 0.00 +ATOM 2043 C1 TOL 241 1.731 19.335 15.543 1.00 0.00 +ATOM 2044 C2 TOL 241 4.083 19.826 15.801 1.00 0.00 +ATOM 2045 C3 TOL 241 2.409 21.299 16.933 1.00 0.00 +ATOM 2046 C4 TOL 241 2.048 18.240 14.739 1.00 0.00 +ATOM 2047 C5 TOL 241 4.400 18.731 14.997 1.00 0.00 +ATOM 2048 C6 TOL 241 3.382 17.938 14.467 1.00 0.00 +ATOM 2049 H TOL 241 0.688 19.559 15.750 1.00 0.00 +ATOM 2050 H1 TOL 241 4.884 20.436 16.210 1.00 0.00 +ATOM 2051 H2 TOL 241 3.159 22.091 16.835 1.00 0.00 +ATOM 2052 H3 TOL 241 1.445 21.733 16.648 1.00 0.00 +ATOM 2053 H4 TOL 241 2.358 20.992 17.982 1.00 0.00 +ATOM 2054 H5 TOL 241 1.257 17.622 14.327 1.00 0.00 +ATOM 2055 H6 TOL 241 5.438 18.495 14.786 1.00 0.00 +ATOM 2056 H7 TOL 241 3.629 17.086 13.841 1.00 0.00 +TER +ATOM 2057 C TOL 242 19.736 12.081 27.344 1.00 0.00 +ATOM 2058 C1 TOL 242 18.699 11.811 28.237 1.00 0.00 +ATOM 2059 C2 TOL 242 20.162 13.395 27.146 1.00 0.00 +ATOM 2060 C3 TOL 242 20.390 10.965 26.601 1.00 0.00 +ATOM 2061 C4 TOL 242 18.087 12.855 28.932 1.00 0.00 +ATOM 2062 C5 TOL 242 19.550 14.438 27.841 1.00 0.00 +ATOM 2063 C6 TOL 242 18.513 14.168 28.734 1.00 0.00 +ATOM 2064 H TOL 242 18.356 10.792 28.399 1.00 0.00 +ATOM 2065 H1 TOL 242 20.968 13.618 26.452 1.00 0.00 +ATOM 2066 H2 TOL 242 21.440 11.193 26.391 1.00 0.00 +ATOM 2067 H3 TOL 242 20.373 10.039 27.185 1.00 0.00 +ATOM 2068 H4 TOL 242 19.871 10.791 25.654 1.00 0.00 +ATOM 2069 H5 TOL 242 17.279 12.645 29.626 1.00 0.00 +ATOM 2070 H6 TOL 242 19.881 15.461 27.686 1.00 0.00 +ATOM 2071 H7 TOL 242 18.037 14.981 29.274 1.00 0.00 +TER +ATOM 2072 C TOL 243 11.489 8.730 23.459 1.00 0.00 +ATOM 2073 C1 TOL 243 12.822 8.370 23.255 1.00 0.00 +ATOM 2074 C2 TOL 243 10.906 9.720 22.668 1.00 0.00 +ATOM 2075 C3 TOL 243 10.690 8.057 24.523 1.00 0.00 +ATOM 2076 C4 TOL 243 13.570 9.000 22.260 1.00 0.00 +ATOM 2077 C5 TOL 243 11.654 10.350 21.673 1.00 0.00 +ATOM 2078 C6 TOL 243 12.986 9.989 21.470 1.00 0.00 +ATOM 2079 H TOL 243 13.289 7.602 23.866 1.00 0.00 +ATOM 2080 H1 TOL 243 9.869 10.011 22.819 1.00 0.00 +ATOM 2081 H2 TOL 243 9.630 8.010 24.250 1.00 0.00 +ATOM 2082 H3 TOL 243 11.027 7.027 24.678 1.00 0.00 +ATOM 2083 H4 TOL 243 10.786 8.603 25.466 1.00 0.00 +ATOM 2084 H5 TOL 243 14.607 8.720 22.101 1.00 0.00 +ATOM 2085 H6 TOL 243 11.200 11.121 21.059 1.00 0.00 +ATOM 2086 H7 TOL 243 13.568 10.479 20.695 1.00 0.00 +TER +ATOM 2087 C TOL 244 4.138 28.858 20.298 1.00 0.00 +ATOM 2088 C1 TOL 244 3.459 29.402 21.388 1.00 0.00 +ATOM 2089 C2 TOL 244 5.287 28.093 20.503 1.00 0.00 +ATOM 2090 C3 TOL 244 3.636 29.093 18.914 1.00 0.00 +ATOM 2091 C4 TOL 244 3.928 29.182 22.683 1.00 0.00 +ATOM 2092 C5 TOL 244 5.756 27.873 21.798 1.00 0.00 +ATOM 2093 C6 TOL 244 5.077 28.417 22.888 1.00 0.00 +ATOM 2094 H TOL 244 2.564 30.002 21.242 1.00 0.00 +ATOM 2095 H1 TOL 244 5.826 27.665 19.662 1.00 0.00 +ATOM 2096 H2 TOL 244 3.879 28.251 18.257 1.00 0.00 +ATOM 2097 H3 TOL 244 2.547 29.207 18.902 1.00 0.00 +ATOM 2098 H4 TOL 244 4.087 30.001 18.501 1.00 0.00 +ATOM 2099 H5 TOL 244 3.401 29.606 23.532 1.00 0.00 +ATOM 2100 H6 TOL 244 6.650 27.278 21.958 1.00 0.00 +ATOM 2101 H7 TOL 244 5.442 28.246 23.896 1.00 0.00 +TER +ATOM 2102 C TOL 245 6.562 21.243 1.204 1.00 0.00 +ATOM 2103 C1 TOL 245 5.537 21.775 1.988 1.00 0.00 +ATOM 2104 C2 TOL 245 7.499 22.091 0.614 1.00 0.00 +ATOM 2105 C3 TOL 245 6.654 19.769 0.998 1.00 0.00 +ATOM 2106 C4 TOL 245 5.450 23.154 2.181 1.00 0.00 +ATOM 2107 C5 TOL 245 7.412 23.469 0.807 1.00 0.00 +ATOM 2108 C6 TOL 245 6.388 24.001 1.590 1.00 0.00 +ATOM 2109 H TOL 245 4.799 21.125 2.452 1.00 0.00 +ATOM 2110 H1 TOL 245 8.301 21.689 -0.001 1.00 0.00 +ATOM 2111 H2 TOL 245 7.694 19.454 0.863 1.00 0.00 +ATOM 2112 H3 TOL 245 6.263 19.224 1.863 1.00 0.00 +ATOM 2113 H4 TOL 245 6.081 19.478 0.112 1.00 0.00 +ATOM 2114 H5 TOL 245 4.653 23.568 2.790 1.00 0.00 +ATOM 2115 H6 TOL 245 8.141 24.129 0.347 1.00 0.00 +ATOM 2116 H7 TOL 245 6.321 25.074 1.741 1.00 0.00 +TER +ATOM 2117 C TOL 246 10.408 5.609 13.340 1.00 0.00 +ATOM 2118 C1 TOL 246 9.165 6.226 13.484 1.00 0.00 +ATOM 2119 C2 TOL 246 10.508 4.394 12.660 1.00 0.00 +ATOM 2120 C3 TOL 246 11.628 6.246 13.912 1.00 0.00 +ATOM 2121 C4 TOL 246 8.023 5.629 12.949 1.00 0.00 +ATOM 2122 C5 TOL 246 9.366 3.798 12.125 1.00 0.00 +ATOM 2123 C6 TOL 246 8.124 4.416 12.270 1.00 0.00 +ATOM 2124 H TOL 246 9.073 7.171 14.013 1.00 0.00 +ATOM 2125 H1 TOL 246 11.470 3.902 12.543 1.00 0.00 +ATOM 2126 H2 TOL 246 12.516 6.003 13.319 1.00 0.00 +ATOM 2127 H3 TOL 246 11.537 7.338 13.920 1.00 0.00 +ATOM 2128 H4 TOL 246 11.786 5.901 14.938 1.00 0.00 +ATOM 2129 H5 TOL 246 7.056 6.109 13.062 1.00 0.00 +ATOM 2130 H6 TOL 246 9.444 2.853 11.597 1.00 0.00 +ATOM 2131 H7 TOL 246 7.235 3.951 11.853 1.00 0.00 +TER +ATOM 2132 C TOL 247 1.980 29.588 11.570 1.00 0.00 +ATOM 2133 C1 TOL 247 1.578 29.554 10.234 1.00 0.00 +ATOM 2134 C2 TOL 247 3.329 29.749 11.888 1.00 0.00 +ATOM 2135 C3 TOL 247 0.969 29.452 12.657 1.00 0.00 +ATOM 2136 C4 TOL 247 2.525 29.682 9.217 1.00 0.00 +ATOM 2137 C5 TOL 247 4.275 29.877 10.871 1.00 0.00 +ATOM 2138 C6 TOL 247 3.873 29.843 9.536 1.00 0.00 +ATOM 2139 H TOL 247 0.531 29.427 9.973 1.00 0.00 +ATOM 2140 H1 TOL 247 3.655 29.775 12.925 1.00 0.00 +ATOM 2141 H2 TOL 247 1.275 30.001 13.553 1.00 0.00 +ATOM 2142 H3 TOL 247 0.000 29.858 12.348 1.00 0.00 +ATOM 2143 H4 TOL 247 0.839 28.397 12.918 1.00 0.00 +ATOM 2144 H5 TOL 247 2.212 29.655 8.178 1.00 0.00 +ATOM 2145 H6 TOL 247 5.325 30.001 11.119 1.00 0.00 +ATOM 2146 H7 TOL 247 4.610 29.942 8.744 1.00 0.00 +TER +ATOM 2147 C TOL 248 14.799 20.136 25.510 1.00 0.00 +ATOM 2148 C1 TOL 248 13.907 19.782 24.498 1.00 0.00 +ATOM 2149 C2 TOL 248 14.332 20.349 26.808 1.00 0.00 +ATOM 2150 C3 TOL 248 16.251 20.287 25.206 1.00 0.00 +ATOM 2151 C4 TOL 248 12.549 19.641 24.783 1.00 0.00 +ATOM 2152 C5 TOL 248 12.974 20.208 27.092 1.00 0.00 +ATOM 2153 C6 TOL 248 12.083 19.854 26.080 1.00 0.00 +ATOM 2154 H TOL 248 14.258 19.616 23.483 1.00 0.00 +ATOM 2155 H1 TOL 248 15.017 20.627 27.605 1.00 0.00 +ATOM 2156 H2 TOL 248 16.865 20.033 26.076 1.00 0.00 +ATOM 2157 H3 TOL 248 16.555 19.621 24.392 1.00 0.00 +ATOM 2158 H4 TOL 248 16.467 21.319 24.913 1.00 0.00 +ATOM 2159 H5 TOL 248 11.854 19.367 23.995 1.00 0.00 +ATOM 2160 H6 TOL 248 12.611 20.375 28.102 1.00 0.00 +ATOM 2161 H7 TOL 248 11.025 19.744 26.302 1.00 0.00 +TER +ATOM 2162 C TOL 249 21.440 1.406 18.939 1.00 0.00 +ATOM 2163 C1 TOL 249 21.750 2.501 18.131 1.00 0.00 +ATOM 2164 C2 TOL 249 22.417 0.854 19.768 1.00 0.00 +ATOM 2165 C3 TOL 249 20.067 0.827 18.916 1.00 0.00 +ATOM 2166 C4 TOL 249 23.035 3.043 18.153 1.00 0.00 +ATOM 2167 C5 TOL 249 23.702 1.397 19.790 1.00 0.00 +ATOM 2168 C6 TOL 249 24.010 2.491 18.983 1.00 0.00 +ATOM 2169 H TOL 249 20.998 2.939 17.479 1.00 0.00 +ATOM 2170 H1 TOL 249 22.189 0.000 20.401 1.00 0.00 +ATOM 2171 H2 TOL 249 19.804 0.394 19.887 1.00 0.00 +ATOM 2172 H3 TOL 249 19.318 1.594 18.693 1.00 0.00 +ATOM 2173 H4 TOL 249 20.003 0.044 18.154 1.00 0.00 +ATOM 2174 H5 TOL 249 23.275 3.895 17.524 1.00 0.00 +ATOM 2175 H6 TOL 249 24.462 0.966 20.435 1.00 0.00 +ATOM 2176 H7 TOL 249 25.011 2.913 18.999 1.00 0.00 +TER +ATOM 2177 C TOL 250 11.051 4.259 23.286 1.00 0.00 +ATOM 2178 C1 TOL 250 12.061 4.411 22.335 1.00 0.00 +ATOM 2179 C2 TOL 250 9.713 4.334 22.899 1.00 0.00 +ATOM 2180 C3 TOL 250 11.402 4.017 24.714 1.00 0.00 +ATOM 2181 C4 TOL 250 11.732 4.637 20.998 1.00 0.00 +ATOM 2182 C5 TOL 250 9.384 4.560 21.562 1.00 0.00 +ATOM 2183 C6 TOL 250 10.394 4.711 20.612 1.00 0.00 +ATOM 2184 H TOL 250 13.107 4.356 22.624 1.00 0.00 +ATOM 2185 H1 TOL 250 8.917 4.219 23.630 1.00 0.00 +ATOM 2186 H2 TOL 250 10.636 3.414 25.213 1.00 0.00 +ATOM 2187 H3 TOL 250 12.348 3.471 24.802 1.00 0.00 +ATOM 2188 H4 TOL 250 11.498 4.970 25.243 1.00 0.00 +ATOM 2189 H5 TOL 250 12.518 4.756 20.258 1.00 0.00 +ATOM 2190 H6 TOL 250 8.343 4.619 21.261 1.00 0.00 +ATOM 2191 H7 TOL 250 10.138 4.887 19.571 1.00 0.00 +TER +ATOM 2192 C TOL 251 26.868 20.750 9.430 1.00 0.00 +ATOM 2193 C1 TOL 251 26.808 21.820 8.535 1.00 0.00 +ATOM 2194 C2 TOL 251 27.469 20.918 10.677 1.00 0.00 +ATOM 2195 C3 TOL 251 26.290 19.429 9.052 1.00 0.00 +ATOM 2196 C4 TOL 251 27.349 23.056 8.889 1.00 0.00 +ATOM 2197 C5 TOL 251 28.010 22.155 11.031 1.00 0.00 +ATOM 2198 C6 TOL 251 27.950 23.223 10.136 1.00 0.00 +ATOM 2199 H TOL 251 26.344 21.701 7.559 1.00 0.00 +ATOM 2200 H1 TOL 251 27.524 20.093 11.382 1.00 0.00 +ATOM 2201 H2 TOL 251 25.922 18.893 9.932 1.00 0.00 +ATOM 2202 H3 TOL 251 25.441 19.549 8.371 1.00 0.00 +ATOM 2203 H4 TOL 251 27.050 18.815 8.559 1.00 0.00 +ATOM 2204 H5 TOL 251 27.303 23.888 8.193 1.00 0.00 +ATOM 2205 H6 TOL 251 28.479 22.285 12.001 1.00 0.00 +ATOM 2206 H7 TOL 251 28.370 24.186 10.411 1.00 0.00 +TER +ATOM 2207 C TOL 252 21.410 2.499 12.357 1.00 0.00 +ATOM 2208 C1 TOL 252 22.339 3.419 11.871 1.00 0.00 +ATOM 2209 C2 TOL 252 20.101 2.509 11.874 1.00 0.00 +ATOM 2210 C3 TOL 252 21.815 1.505 13.392 1.00 0.00 +ATOM 2211 C4 TOL 252 21.960 4.349 10.903 1.00 0.00 +ATOM 2212 C5 TOL 252 19.722 3.439 10.906 1.00 0.00 +ATOM 2213 C6 TOL 252 20.651 4.359 10.421 1.00 0.00 +ATOM 2214 H TOL 252 23.362 3.422 12.240 1.00 0.00 +ATOM 2215 H1 TOL 252 19.367 1.799 12.246 1.00 0.00 +ATOM 2216 H2 TOL 252 21.242 0.577 13.294 1.00 0.00 +ATOM 2217 H3 TOL 252 22.874 1.240 13.292 1.00 0.00 +ATOM 2218 H4 TOL 252 21.650 1.916 14.392 1.00 0.00 +ATOM 2219 H5 TOL 252 22.683 5.065 10.526 1.00 0.00 +ATOM 2220 H6 TOL 252 18.703 3.448 10.531 1.00 0.00 +ATOM 2221 H7 TOL 252 20.356 5.083 9.667 1.00 0.00 +TER +ATOM 2222 C TOL 253 4.985 3.208 23.182 1.00 0.00 +ATOM 2223 C1 TOL 253 5.712 4.328 22.777 1.00 0.00 +ATOM 2224 C2 TOL 253 4.006 2.672 22.344 1.00 0.00 +ATOM 2225 C3 TOL 253 5.253 2.585 24.510 1.00 0.00 +ATOM 2226 C4 TOL 253 5.460 4.911 21.534 1.00 0.00 +ATOM 2227 C5 TOL 253 3.755 3.255 21.102 1.00 0.00 +ATOM 2228 C6 TOL 253 4.482 4.374 20.698 1.00 0.00 +ATOM 2229 H TOL 253 6.475 4.756 23.421 1.00 0.00 +ATOM 2230 H1 TOL 253 3.432 1.801 22.649 1.00 0.00 +ATOM 2231 H2 TOL 253 5.058 1.508 24.487 1.00 0.00 +ATOM 2232 H3 TOL 253 6.300 2.716 24.803 1.00 0.00 +ATOM 2233 H4 TOL 253 4.616 3.041 25.274 1.00 0.00 +ATOM 2234 H5 TOL 253 6.025 5.783 21.220 1.00 0.00 +ATOM 2235 H6 TOL 253 2.993 2.838 20.451 1.00 0.00 +ATOM 2236 H7 TOL 253 4.287 4.828 19.730 1.00 0.00 +TER +ATOM 2237 C TOL 254 19.441 26.061 27.627 1.00 0.00 +ATOM 2238 C1 TOL 254 19.455 24.666 27.595 1.00 0.00 +ATOM 2239 C2 TOL 254 20.634 26.765 27.794 1.00 0.00 +ATOM 2240 C3 TOL 254 18.153 26.798 27.482 1.00 0.00 +ATOM 2241 C4 TOL 254 20.660 23.976 27.730 1.00 0.00 +ATOM 2242 C5 TOL 254 21.839 26.076 27.930 1.00 0.00 +ATOM 2243 C6 TOL 254 21.851 24.681 27.898 1.00 0.00 +ATOM 2244 H TOL 254 18.532 24.105 27.466 1.00 0.00 +ATOM 2245 H1 TOL 254 20.637 27.852 27.823 1.00 0.00 +ATOM 2246 H2 TOL 254 18.307 27.770 27.002 1.00 0.00 +ATOM 2247 H3 TOL 254 17.447 26.240 26.858 1.00 0.00 +ATOM 2248 H4 TOL 254 17.701 26.958 28.465 1.00 0.00 +ATOM 2249 H5 TOL 254 20.670 22.891 27.706 1.00 0.00 +ATOM 2250 H6 TOL 254 22.766 26.624 28.061 1.00 0.00 +ATOM 2251 H7 TOL 254 22.789 24.145 28.003 1.00 0.00 +TER +ATOM 2252 C TOL 255 5.233 3.120 1.436 1.00 0.00 +ATOM 2253 C1 TOL 255 3.935 2.610 1.465 1.00 0.00 +ATOM 2254 C2 TOL 255 5.470 4.392 0.916 1.00 0.00 +ATOM 2255 C3 TOL 255 6.366 2.306 1.962 1.00 0.00 +ATOM 2256 C4 TOL 255 2.875 3.371 0.972 1.00 0.00 +ATOM 2257 C5 TOL 255 4.410 5.154 0.424 1.00 0.00 +ATOM 2258 C6 TOL 255 3.113 4.643 0.452 1.00 0.00 +ATOM 2259 H TOL 255 3.737 1.619 1.866 1.00 0.00 +ATOM 2260 H1 TOL 255 6.477 4.801 0.886 1.00 0.00 +ATOM 2261 H2 TOL 255 7.155 2.945 2.372 1.00 0.00 +ATOM 2262 H3 TOL 255 6.036 1.646 2.771 1.00 0.00 +ATOM 2263 H4 TOL 255 6.791 1.693 1.162 1.00 0.00 +ATOM 2264 H5 TOL 255 1.865 2.973 0.994 1.00 0.00 +ATOM 2265 H6 TOL 255 4.595 6.143 0.017 1.00 0.00 +ATOM 2266 H7 TOL 255 2.287 5.236 0.069 1.00 0.00 +TER +ATOM 2267 C TOL 256 24.521 19.870 12.010 1.00 0.00 +ATOM 2268 C1 TOL 256 23.514 19.675 11.064 1.00 0.00 +ATOM 2269 C2 TOL 256 25.447 20.899 11.839 1.00 0.00 +ATOM 2270 C3 TOL 256 24.607 18.980 13.203 1.00 0.00 +ATOM 2271 C4 TOL 256 23.433 20.509 9.948 1.00 0.00 +ATOM 2272 C5 TOL 256 25.367 21.733 10.723 1.00 0.00 +ATOM 2273 C6 TOL 256 24.360 21.537 9.778 1.00 0.00 +ATOM 2274 H TOL 256 22.787 18.876 11.185 1.00 0.00 +ATOM 2275 H1 TOL 256 26.238 21.061 12.568 1.00 0.00 +ATOM 2276 H2 TOL 256 25.024 19.511 14.064 1.00 0.00 +ATOM 2277 H3 TOL 256 23.616 18.619 13.498 1.00 0.00 +ATOM 2278 H4 TOL 256 25.242 18.117 12.981 1.00 0.00 +ATOM 2279 H5 TOL 256 22.650 20.356 9.212 1.00 0.00 +ATOM 2280 H6 TOL 256 26.088 22.533 10.590 1.00 0.00 +ATOM 2281 H7 TOL 256 24.297 22.186 8.910 1.00 0.00 +TER +ATOM 2282 C TOL 257 6.812 15.711 28.631 1.00 0.00 +ATOM 2283 C1 TOL 257 5.771 14.979 29.203 1.00 0.00 +ATOM 2284 C2 TOL 257 8.050 15.105 28.411 1.00 0.00 +ATOM 2285 C3 TOL 257 6.602 17.138 28.254 1.00 0.00 +ATOM 2286 C4 TOL 257 5.967 13.644 29.555 1.00 0.00 +ATOM 2287 C5 TOL 257 8.246 13.770 28.763 1.00 0.00 +ATOM 2288 C6 TOL 257 7.204 13.040 29.335 1.00 0.00 +ATOM 2289 H TOL 257 4.802 15.440 29.381 1.00 0.00 +ATOM 2290 H1 TOL 257 8.870 15.665 27.968 1.00 0.00 +ATOM 2291 H2 TOL 257 7.221 17.415 27.395 1.00 0.00 +ATOM 2292 H3 TOL 257 5.560 17.323 27.972 1.00 0.00 +ATOM 2293 H4 TOL 257 6.859 17.789 29.096 1.00 0.00 +ATOM 2294 H5 TOL 257 5.157 13.075 30.001 1.00 0.00 +ATOM 2295 H6 TOL 257 9.209 13.299 28.593 1.00 0.00 +ATOM 2296 H7 TOL 257 7.357 12.000 29.609 1.00 0.00 +TER +ATOM 2297 C TOL 258 14.729 16.888 4.884 1.00 0.00 +ATOM 2298 C1 TOL 258 15.127 15.874 4.013 1.00 0.00 +ATOM 2299 C2 TOL 258 15.265 18.169 4.754 1.00 0.00 +ATOM 2300 C3 TOL 258 13.731 16.602 5.955 1.00 0.00 +ATOM 2301 C4 TOL 258 16.061 16.141 3.012 1.00 0.00 +ATOM 2302 C5 TOL 258 16.199 18.437 3.753 1.00 0.00 +ATOM 2303 C6 TOL 258 16.597 17.423 2.882 1.00 0.00 +ATOM 2304 H TOL 258 14.719 14.871 4.105 1.00 0.00 +ATOM 2305 H1 TOL 258 14.965 18.968 5.428 1.00 0.00 +ATOM 2306 H2 TOL 258 13.133 17.490 6.184 1.00 0.00 +ATOM 2307 H3 TOL 258 13.033 15.817 5.645 1.00 0.00 +ATOM 2308 H4 TOL 258 14.241 16.277 6.866 1.00 0.00 +ATOM 2309 H5 TOL 258 16.372 15.352 2.334 1.00 0.00 +ATOM 2310 H6 TOL 258 16.617 19.434 3.652 1.00 0.00 +ATOM 2311 H7 TOL 258 17.324 17.631 2.103 1.00 0.00 +TER +ATOM 2312 C TOL 259 13.089 28.390 13.620 1.00 0.00 +ATOM 2313 C1 TOL 259 13.644 27.126 13.824 1.00 0.00 +ATOM 2314 C2 TOL 259 13.166 28.991 12.364 1.00 0.00 +ATOM 2315 C3 TOL 259 12.414 29.098 14.746 1.00 0.00 +ATOM 2316 C4 TOL 259 14.275 26.464 12.771 1.00 0.00 +ATOM 2317 C5 TOL 259 13.797 28.329 11.311 1.00 0.00 +ATOM 2318 C6 TOL 259 14.352 27.065 11.515 1.00 0.00 +ATOM 2319 H TOL 259 13.592 26.648 14.798 1.00 0.00 +ATOM 2320 H1 TOL 259 12.739 29.976 12.193 1.00 0.00 +ATOM 2321 H2 TOL 259 11.611 29.746 14.380 1.00 0.00 +ATOM 2322 H3 TOL 259 11.960 28.387 15.444 1.00 0.00 +ATOM 2323 H4 TOL 259 13.138 29.711 15.291 1.00 0.00 +ATOM 2324 H5 TOL 259 14.708 25.481 12.929 1.00 0.00 +ATOM 2325 H6 TOL 259 13.858 28.797 10.333 1.00 0.00 +ATOM 2326 H7 TOL 259 14.843 26.550 10.695 1.00 0.00 +TER +ATOM 2327 C TOL 260 1.385 4.886 20.527 1.00 0.00 +ATOM 2328 C1 TOL 260 1.036 3.536 20.567 1.00 0.00 +ATOM 2329 C2 TOL 260 1.235 5.679 21.665 1.00 0.00 +ATOM 2330 C3 TOL 260 1.918 5.481 19.268 1.00 0.00 +ATOM 2331 C4 TOL 260 0.538 2.979 21.745 1.00 0.00 +ATOM 2332 C5 TOL 260 0.737 5.122 22.843 1.00 0.00 +ATOM 2333 C6 TOL 260 0.388 3.773 22.882 1.00 0.00 +ATOM 2334 H TOL 260 1.146 2.908 19.687 1.00 0.00 +ATOM 2335 H1 TOL 260 1.502 6.733 21.645 1.00 0.00 +ATOM 2336 H2 TOL 260 2.614 6.299 19.481 1.00 0.00 +ATOM 2337 H3 TOL 260 2.468 4.737 18.681 1.00 0.00 +ATOM 2338 H4 TOL 260 1.096 5.869 18.659 1.00 0.00 +ATOM 2339 H5 TOL 260 0.265 1.929 21.777 1.00 0.00 +ATOM 2340 H6 TOL 260 0.619 5.740 23.728 1.00 0.00 +ATOM 2341 H7 TOL 260 0.000 3.339 23.800 1.00 0.00 +TER +ATOM 2342 C TOL 261 6.032 27.292 27.914 1.00 0.00 +ATOM 2343 C1 TOL 261 7.092 26.790 27.157 1.00 0.00 +ATOM 2344 C2 TOL 261 5.373 28.452 27.506 1.00 0.00 +ATOM 2345 C3 TOL 261 5.605 26.589 29.157 1.00 0.00 +ATOM 2346 C4 TOL 261 7.492 27.448 25.994 1.00 0.00 +ATOM 2347 C5 TOL 261 5.773 29.109 26.342 1.00 0.00 +ATOM 2348 C6 TOL 261 6.832 28.607 25.587 1.00 0.00 +ATOM 2349 H TOL 261 7.615 25.888 27.465 1.00 0.00 +ATOM 2350 H1 TOL 261 4.547 28.854 28.087 1.00 0.00 +ATOM 2351 H2 TOL 261 4.533 26.722 29.338 1.00 0.00 +ATOM 2352 H3 TOL 261 5.786 25.512 29.084 1.00 0.00 +ATOM 2353 H4 TOL 261 6.157 26.980 30.017 1.00 0.00 +ATOM 2354 H5 TOL 261 8.317 27.057 25.406 1.00 0.00 +ATOM 2355 H6 TOL 261 5.261 30.013 26.025 1.00 0.00 +ATOM 2356 H7 TOL 261 7.144 29.119 24.681 1.00 0.00 +TER +ATOM 2357 C TOL 262 5.453 15.844 23.232 1.00 0.00 +ATOM 2358 C1 TOL 262 5.988 17.109 23.477 1.00 0.00 +ATOM 2359 C2 TOL 262 4.083 15.699 23.010 1.00 0.00 +ATOM 2360 C3 TOL 262 6.344 14.649 23.208 1.00 0.00 +ATOM 2361 C4 TOL 262 5.155 18.228 23.500 1.00 0.00 +ATOM 2362 C5 TOL 262 3.250 16.817 23.033 1.00 0.00 +ATOM 2363 C6 TOL 262 3.786 18.081 23.278 1.00 0.00 +ATOM 2364 H TOL 262 7.053 17.236 23.654 1.00 0.00 +ATOM 2365 H1 TOL 262 3.653 14.718 22.820 1.00 0.00 +ATOM 2366 H2 TOL 262 5.961 13.885 22.524 1.00 0.00 +ATOM 2367 H3 TOL 262 7.350 14.913 22.865 1.00 0.00 +ATOM 2368 H4 TOL 262 6.418 14.217 24.211 1.00 0.00 +ATOM 2369 H5 TOL 262 5.571 19.211 23.691 1.00 0.00 +ATOM 2370 H6 TOL 262 2.184 16.703 22.861 1.00 0.00 +ATOM 2371 H7 TOL 262 3.137 18.952 23.295 1.00 0.00 +TER +ATOM 2372 C TOL 263 16.686 29.321 14.166 1.00 0.00 +ATOM 2373 C1 TOL 263 17.265 29.356 15.435 1.00 0.00 +ATOM 2374 C2 TOL 263 17.474 29.531 13.034 1.00 0.00 +ATOM 2375 C3 TOL 263 15.225 29.059 14.020 1.00 0.00 +ATOM 2376 C4 TOL 263 18.632 29.601 15.571 1.00 0.00 +ATOM 2377 C5 TOL 263 18.840 29.776 13.171 1.00 0.00 +ATOM 2378 C6 TOL 263 19.419 29.811 14.439 1.00 0.00 +ATOM 2379 H TOL 263 16.662 29.195 16.325 1.00 0.00 +ATOM 2380 H1 TOL 263 17.034 29.508 12.040 1.00 0.00 +ATOM 2381 H2 TOL 263 15.008 28.544 13.078 1.00 0.00 +ATOM 2382 H3 TOL 263 14.856 28.418 14.828 1.00 0.00 +ATOM 2383 H4 TOL 263 14.671 30.002 14.041 1.00 0.00 +ATOM 2384 H5 TOL 263 19.082 29.629 16.559 1.00 0.00 +ATOM 2385 H6 TOL 263 19.453 29.940 12.290 1.00 0.00 +ATOM 2386 H7 TOL 263 20.483 30.002 14.546 1.00 0.00 +TER +ATOM 2387 C TOL 264 24.882 6.890 24.054 1.00 0.00 +ATOM 2388 C1 TOL 264 24.192 7.534 25.082 1.00 0.00 +ATOM 2389 C2 TOL 264 24.188 6.419 22.938 1.00 0.00 +ATOM 2390 C3 TOL 264 26.358 6.705 24.147 1.00 0.00 +ATOM 2391 C4 TOL 264 22.811 7.706 24.995 1.00 0.00 +ATOM 2392 C5 TOL 264 22.807 6.592 22.851 1.00 0.00 +ATOM 2393 C6 TOL 264 22.118 7.236 23.880 1.00 0.00 +ATOM 2394 H TOL 264 24.721 7.903 25.957 1.00 0.00 +ATOM 2395 H1 TOL 264 24.713 5.914 22.131 1.00 0.00 +ATOM 2396 H2 TOL 264 26.820 6.706 23.154 1.00 0.00 +ATOM 2397 H3 TOL 264 26.823 7.517 24.717 1.00 0.00 +ATOM 2398 H4 TOL 264 26.587 5.756 24.640 1.00 0.00 +ATOM 2399 H5 TOL 264 22.275 8.206 25.796 1.00 0.00 +ATOM 2400 H6 TOL 264 22.267 6.225 21.984 1.00 0.00 +ATOM 2401 H7 TOL 264 21.043 7.370 23.812 1.00 0.00 +TER +ATOM 2402 C TOL 265 2.563 13.244 11.497 1.00 0.00 +ATOM 2403 C1 TOL 265 3.727 12.567 11.863 1.00 0.00 +ATOM 2404 C2 TOL 265 2.173 13.284 10.158 1.00 0.00 +ATOM 2405 C3 TOL 265 1.738 13.924 12.536 1.00 0.00 +ATOM 2406 C4 TOL 265 4.500 11.931 10.891 1.00 0.00 +ATOM 2407 C5 TOL 265 2.945 12.648 9.186 1.00 0.00 +ATOM 2408 C6 TOL 265 4.109 11.972 9.553 1.00 0.00 +ATOM 2409 H TOL 265 4.044 12.531 12.902 1.00 0.00 +ATOM 2410 H1 TOL 265 1.269 13.809 9.859 1.00 0.00 +ATOM 2411 H2 TOL 265 0.679 13.930 12.257 1.00 0.00 +ATOM 2412 H3 TOL 265 1.813 13.409 13.499 1.00 0.00 +ATOM 2413 H4 TOL 265 2.073 14.957 12.664 1.00 0.00 +ATOM 2414 H5 TOL 265 5.406 11.406 11.176 1.00 0.00 +ATOM 2415 H6 TOL 265 2.642 12.680 8.144 1.00 0.00 +ATOM 2416 H7 TOL 265 4.710 11.477 8.797 1.00 0.00 +TER +ATOM 2417 C TOL 266 20.665 5.584 14.369 1.00 0.00 +ATOM 2418 C1 TOL 266 20.394 5.647 15.736 1.00 0.00 +ATOM 2419 C2 TOL 266 21.667 6.385 13.819 1.00 0.00 +ATOM 2420 C3 TOL 266 19.886 4.660 13.495 1.00 0.00 +ATOM 2421 C4 TOL 266 21.124 6.510 16.553 1.00 0.00 +ATOM 2422 C5 TOL 266 22.396 7.249 14.636 1.00 0.00 +ATOM 2423 C6 TOL 266 22.124 7.311 16.003 1.00 0.00 +ATOM 2424 H TOL 266 19.615 5.029 16.176 1.00 0.00 +ATOM 2425 H1 TOL 266 21.886 6.347 12.755 1.00 0.00 +ATOM 2426 H2 TOL 266 20.490 4.310 12.652 1.00 0.00 +ATOM 2427 H3 TOL 266 19.561 3.773 14.049 1.00 0.00 +ATOM 2428 H4 TOL 266 19.001 5.172 13.105 1.00 0.00 +ATOM 2429 H5 TOL 266 20.912 6.560 17.616 1.00 0.00 +ATOM 2430 H6 TOL 266 23.175 7.873 14.209 1.00 0.00 +ATOM 2431 H7 TOL 266 22.692 7.984 16.639 1.00 0.00 +TER +ATOM 2432 C TOL 267 2.768 10.733 6.964 1.00 0.00 +ATOM 2433 C1 TOL 267 1.898 11.621 6.330 1.00 0.00 +ATOM 2434 C2 TOL 267 2.640 10.490 8.332 1.00 0.00 +ATOM 2435 C3 TOL 267 3.832 10.044 6.179 1.00 0.00 +ATOM 2436 C4 TOL 267 0.902 12.265 7.064 1.00 0.00 +ATOM 2437 C5 TOL 267 1.644 11.134 9.065 1.00 0.00 +ATOM 2438 C6 TOL 267 0.775 12.022 8.431 1.00 0.00 +ATOM 2439 H TOL 267 1.988 11.820 5.265 1.00 0.00 +ATOM 2440 H1 TOL 267 3.313 9.801 8.837 1.00 0.00 +ATOM 2441 H2 TOL 267 4.059 9.059 6.601 1.00 0.00 +ATOM 2442 H3 TOL 267 3.518 9.885 5.142 1.00 0.00 +ATOM 2443 H4 TOL 267 4.747 10.645 6.180 1.00 0.00 +ATOM 2444 H5 TOL 267 0.226 12.957 6.571 1.00 0.00 +ATOM 2445 H6 TOL 267 1.546 10.945 10.130 1.00 0.00 +ATOM 2446 H7 TOL 267 0.000 12.523 9.002 1.00 0.00 +TER +ATOM 2447 C TOL 268 21.946 25.980 10.192 1.00 0.00 +ATOM 2448 C1 TOL 268 22.744 26.892 9.501 1.00 0.00 +ATOM 2449 C2 TOL 268 21.140 26.418 11.244 1.00 0.00 +ATOM 2450 C3 TOL 268 21.954 24.540 9.808 1.00 0.00 +ATOM 2451 C4 TOL 268 22.737 28.240 9.860 1.00 0.00 +ATOM 2452 C5 TOL 268 21.132 27.766 11.603 1.00 0.00 +ATOM 2453 C6 TOL 268 21.930 28.676 10.911 1.00 0.00 +ATOM 2454 H TOL 268 23.379 26.564 8.681 1.00 0.00 +ATOM 2455 H1 TOL 268 20.514 25.718 11.792 1.00 0.00 +ATOM 2456 H2 TOL 268 20.985 24.072 10.008 1.00 0.00 +ATOM 2457 H3 TOL 268 22.155 24.417 8.739 1.00 0.00 +ATOM 2458 H4 TOL 268 22.725 24.006 10.373 1.00 0.00 +ATOM 2459 H5 TOL 268 23.359 28.949 9.323 1.00 0.00 +ATOM 2460 H6 TOL 268 20.505 28.106 12.421 1.00 0.00 +ATOM 2461 H7 TOL 268 21.924 29.726 11.191 1.00 0.00 +TER +ATOM 2462 C TOL 269 2.493 8.519 12.542 1.00 0.00 +ATOM 2463 C1 TOL 269 3.052 7.328 13.005 1.00 0.00 +ATOM 2464 C2 TOL 269 1.395 9.075 13.199 1.00 0.00 +ATOM 2465 C3 TOL 269 3.068 9.198 11.346 1.00 0.00 +ATOM 2466 C4 TOL 269 2.514 6.693 14.124 1.00 0.00 +ATOM 2467 C5 TOL 269 0.857 8.440 14.319 1.00 0.00 +ATOM 2468 C6 TOL 269 1.416 7.249 14.781 1.00 0.00 +ATOM 2469 H TOL 269 3.906 6.883 12.501 1.00 0.00 +ATOM 2470 H1 TOL 269 0.949 10.002 12.848 1.00 0.00 +ATOM 2471 H2 TOL 269 2.937 10.283 11.406 1.00 0.00 +ATOM 2472 H3 TOL 269 4.144 9.009 11.263 1.00 0.00 +ATOM 2473 H4 TOL 269 2.579 8.835 10.437 1.00 0.00 +ATOM 2474 H5 TOL 269 2.948 5.765 14.484 1.00 0.00 +ATOM 2475 H6 TOL 269 0.002 8.872 14.830 1.00 0.00 +ATOM 2476 H7 TOL 269 0.997 6.755 15.652 1.00 0.00 +TER +ATOM 2477 C TOL 270 10.526 12.407 19.162 1.00 0.00 +ATOM 2478 C1 TOL 270 10.771 13.775 19.045 1.00 0.00 +ATOM 2479 C2 TOL 270 11.583 11.500 19.078 1.00 0.00 +ATOM 2480 C3 TOL 270 9.135 11.914 19.378 1.00 0.00 +ATOM 2481 C4 TOL 270 12.072 14.236 18.843 1.00 0.00 +ATOM 2482 C5 TOL 270 12.884 11.961 18.876 1.00 0.00 +ATOM 2483 C6 TOL 270 13.128 13.329 18.759 1.00 0.00 +ATOM 2484 H TOL 270 9.956 14.492 19.107 1.00 0.00 +ATOM 2485 H1 TOL 270 11.405 10.431 19.165 1.00 0.00 +ATOM 2486 H2 TOL 270 9.131 10.986 19.959 1.00 0.00 +ATOM 2487 H3 TOL 270 8.539 12.644 19.935 1.00 0.00 +ATOM 2488 H4 TOL 270 8.650 11.727 18.415 1.00 0.00 +ATOM 2489 H5 TOL 270 12.262 15.301 18.751 1.00 0.00 +ATOM 2490 H6 TOL 270 13.706 11.255 18.809 1.00 0.00 +ATOM 2491 H7 TOL 270 14.141 13.688 18.601 1.00 0.00 +TER +ATOM 2492 C TOL 271 28.033 0.683 17.476 1.00 0.00 +ATOM 2493 C1 TOL 271 26.855 0.547 18.211 1.00 0.00 +ATOM 2494 C2 TOL 271 28.004 0.573 16.086 1.00 0.00 +ATOM 2495 C3 TOL 271 29.323 0.946 18.177 1.00 0.00 +ATOM 2496 C4 TOL 271 25.648 0.301 17.555 1.00 0.00 +ATOM 2497 C5 TOL 271 26.797 0.327 15.430 1.00 0.00 +ATOM 2498 C6 TOL 271 25.620 0.191 16.165 1.00 0.00 +ATOM 2499 H TOL 271 26.864 0.628 19.295 1.00 0.00 +ATOM 2500 H1 TOL 271 28.915 0.675 15.502 1.00 0.00 +ATOM 2501 H2 TOL 271 30.000 1.535 17.550 1.00 0.00 +ATOM 2502 H3 TOL 271 29.163 1.515 19.099 1.00 0.00 +ATOM 2503 H4 TOL 271 29.812 0.000 18.430 1.00 0.00 +ATOM 2504 H5 TOL 271 24.732 0.194 18.127 1.00 0.00 +ATOM 2505 H6 TOL 271 26.775 0.241 14.348 1.00 0.00 +ATOM 2506 H7 TOL 271 24.681 0.000 15.655 1.00 0.00 +TER +ATOM 2507 C TOL 272 19.669 7.521 20.694 1.00 0.00 +ATOM 2508 C1 TOL 272 19.410 7.755 22.045 1.00 0.00 +ATOM 2509 C2 TOL 272 20.311 8.496 19.930 1.00 0.00 +ATOM 2510 C3 TOL 272 19.261 6.231 20.069 1.00 0.00 +ATOM 2511 C4 TOL 272 19.792 8.962 22.631 1.00 0.00 +ATOM 2512 C5 TOL 272 20.693 9.703 20.515 1.00 0.00 +ATOM 2513 C6 TOL 272 20.434 9.935 21.865 1.00 0.00 +ATOM 2514 H TOL 272 18.908 7.005 22.651 1.00 0.00 +ATOM 2515 H1 TOL 272 20.518 8.327 18.876 1.00 0.00 +ATOM 2516 H2 TOL 272 19.940 5.954 19.256 1.00 0.00 +ATOM 2517 H3 TOL 272 19.282 5.414 20.798 1.00 0.00 +ATOM 2518 H4 TOL 272 18.247 6.314 19.665 1.00 0.00 +ATOM 2519 H5 TOL 272 19.589 9.144 23.681 1.00 0.00 +ATOM 2520 H6 TOL 272 21.192 10.461 19.920 1.00 0.00 +ATOM 2521 H7 TOL 272 20.731 10.875 22.321 1.00 0.00 +TER +ATOM 2522 C TOL 273 3.613 19.801 7.785 1.00 0.00 +ATOM 2523 C1 TOL 273 3.307 18.780 8.685 1.00 0.00 +ATOM 2524 C2 TOL 273 2.866 20.980 7.787 1.00 0.00 +ATOM 2525 C3 TOL 273 4.738 19.634 6.821 1.00 0.00 +ATOM 2526 C4 TOL 273 2.254 18.937 9.586 1.00 0.00 +ATOM 2527 C5 TOL 273 1.814 21.137 8.689 1.00 0.00 +ATOM 2528 C6 TOL 273 1.508 20.115 9.588 1.00 0.00 +ATOM 2529 H TOL 273 3.880 17.857 8.692 1.00 0.00 +ATOM 2530 H1 TOL 273 3.093 21.782 7.090 1.00 0.00 +ATOM 2531 H2 TOL 273 5.202 20.597 6.584 1.00 0.00 +ATOM 2532 H3 TOL 273 5.523 18.993 7.237 1.00 0.00 +ATOM 2533 H4 TOL 273 4.373 19.182 5.893 1.00 0.00 +ATOM 2534 H5 TOL 273 2.016 18.142 10.286 1.00 0.00 +ATOM 2535 H6 TOL 273 1.232 22.053 8.690 1.00 0.00 +ATOM 2536 H7 TOL 273 0.689 20.238 10.290 1.00 0.00 +TER +ATOM 2537 C TOL 274 10.899 10.755 14.147 1.00 0.00 +ATOM 2538 C1 TOL 274 9.570 10.580 13.758 1.00 0.00 +ATOM 2539 C2 TOL 274 11.193 11.342 15.378 1.00 0.00 +ATOM 2540 C3 TOL 274 12.003 10.313 13.248 1.00 0.00 +ATOM 2541 C4 TOL 274 8.537 10.993 14.600 1.00 0.00 +ATOM 2542 C5 TOL 274 10.160 11.755 16.219 1.00 0.00 +ATOM 2543 C6 TOL 274 8.832 11.580 15.830 1.00 0.00 +ATOM 2544 H TOL 274 9.327 10.126 12.801 1.00 0.00 +ATOM 2545 H1 TOL 274 12.224 11.485 15.691 1.00 0.00 +ATOM 2546 H2 TOL 274 12.883 10.007 13.823 1.00 0.00 +ATOM 2547 H3 TOL 274 11.699 9.453 12.642 1.00 0.00 +ATOM 2548 H4 TOL 274 12.289 11.129 12.577 1.00 0.00 +ATOM 2549 H5 TOL 274 7.503 10.859 14.297 1.00 0.00 +ATOM 2550 H6 TOL 274 10.390 12.213 17.176 1.00 0.00 +ATOM 2551 H7 TOL 274 8.028 11.902 16.485 1.00 0.00 +TER +ATOM 2552 C TOL 275 20.232 22.858 29.657 1.00 0.00 +ATOM 2553 C1 TOL 275 19.023 23.551 29.712 1.00 0.00 +ATOM 2554 C2 TOL 275 21.439 23.555 29.726 1.00 0.00 +ATOM 2555 C3 TOL 275 20.236 21.373 29.523 1.00 0.00 +ATOM 2556 C4 TOL 275 19.020 24.940 29.837 1.00 0.00 +ATOM 2557 C5 TOL 275 21.435 24.944 29.851 1.00 0.00 +ATOM 2558 C6 TOL 275 20.226 25.636 29.906 1.00 0.00 +ATOM 2559 H TOL 275 18.076 23.019 29.657 1.00 0.00 +ATOM 2560 H1 TOL 275 22.388 23.027 29.683 1.00 0.00 +ATOM 2561 H2 TOL 275 21.114 20.934 30.009 1.00 0.00 +ATOM 2562 H3 TOL 275 19.353 20.931 29.998 1.00 0.00 +ATOM 2563 H4 TOL 275 20.243 21.091 28.466 1.00 0.00 +ATOM 2564 H5 TOL 275 18.078 25.479 29.879 1.00 0.00 +ATOM 2565 H6 TOL 275 22.374 25.487 29.905 1.00 0.00 +ATOM 2566 H7 TOL 275 20.223 26.718 30.004 1.00 0.00 +TER +ATOM 2567 C TOL 276 15.734 4.651 4.795 1.00 0.00 +ATOM 2568 C1 TOL 276 16.581 3.780 5.480 1.00 0.00 +ATOM 2569 C2 TOL 276 15.784 6.021 5.057 1.00 0.00 +ATOM 2570 C3 TOL 276 14.774 4.120 3.785 1.00 0.00 +ATOM 2571 C4 TOL 276 17.479 4.277 6.425 1.00 0.00 +ATOM 2572 C5 TOL 276 16.682 6.518 6.002 1.00 0.00 +ATOM 2573 C6 TOL 276 17.529 5.646 6.685 1.00 0.00 +ATOM 2574 H TOL 276 16.550 2.710 5.286 1.00 0.00 +ATOM 2575 H1 TOL 276 15.128 6.710 4.532 1.00 0.00 +ATOM 2576 H2 TOL 276 14.588 4.853 2.994 1.00 0.00 +ATOM 2577 H3 TOL 276 15.168 3.219 3.302 1.00 0.00 +ATOM 2578 H4 TOL 276 13.823 3.872 4.266 1.00 0.00 +ATOM 2579 H5 TOL 276 18.137 3.598 6.958 1.00 0.00 +ATOM 2580 H6 TOL 276 16.720 7.584 6.206 1.00 0.00 +ATOM 2581 H7 TOL 276 18.227 6.033 7.421 1.00 0.00 +TER +ATOM 2582 C TOL 277 15.875 24.772 24.354 1.00 0.00 +ATOM 2583 C1 TOL 277 14.485 24.682 24.440 1.00 0.00 +ATOM 2584 C2 TOL 277 16.671 24.247 25.373 1.00 0.00 +ATOM 2585 C3 TOL 277 16.508 25.428 23.175 1.00 0.00 +ATOM 2586 C4 TOL 277 13.893 24.068 25.544 1.00 0.00 +ATOM 2587 C5 TOL 277 16.079 23.634 26.476 1.00 0.00 +ATOM 2588 C6 TOL 277 14.690 23.544 26.562 1.00 0.00 +ATOM 2589 H TOL 277 13.853 25.088 23.655 1.00 0.00 +ATOM 2590 H1 TOL 277 17.755 24.313 25.318 1.00 0.00 +ATOM 2591 H2 TOL 277 17.486 24.988 22.956 1.00 0.00 +ATOM 2592 H3 TOL 277 15.893 25.305 22.277 1.00 0.00 +ATOM 2593 H4 TOL 277 16.639 26.497 23.366 1.00 0.00 +ATOM 2594 H5 TOL 277 12.811 23.998 25.611 1.00 0.00 +ATOM 2595 H6 TOL 277 16.699 23.227 27.269 1.00 0.00 +ATOM 2596 H7 TOL 277 14.229 23.066 27.421 1.00 0.00 +TER +ATOM 2597 C TOL 278 26.150 12.102 0.389 1.00 0.00 +ATOM 2598 C1 TOL 278 27.398 11.484 0.309 1.00 0.00 +ATOM 2599 C2 TOL 278 26.058 13.494 0.363 1.00 0.00 +ATOM 2600 C3 TOL 278 24.914 11.275 0.503 1.00 0.00 +ATOM 2601 C4 TOL 278 28.554 12.257 0.203 1.00 0.00 +ATOM 2602 C5 TOL 278 27.214 14.267 0.256 1.00 0.00 +ATOM 2603 C6 TOL 278 28.462 13.649 0.176 1.00 0.00 +ATOM 2604 H TOL 278 27.483 10.400 0.331 1.00 0.00 +ATOM 2605 H1 TOL 278 25.092 13.988 0.426 1.00 0.00 +ATOM 2606 H2 TOL 278 24.060 11.776 0.037 1.00 0.00 +ATOM 2607 H3 TOL 278 25.036 10.311 -0.001 1.00 0.00 +ATOM 2608 H4 TOL 278 24.681 11.092 1.557 1.00 0.00 +ATOM 2609 H5 TOL 278 29.525 11.777 0.142 1.00 0.00 +ATOM 2610 H6 TOL 278 27.143 15.350 0.236 1.00 0.00 +ATOM 2611 H7 TOL 278 29.362 14.251 0.093 1.00 0.00 +TER +ATOM 2612 C TOL 279 11.455 10.394 9.265 1.00 0.00 +ATOM 2613 C1 TOL 279 11.180 9.201 9.935 1.00 0.00 +ATOM 2614 C2 TOL 279 12.354 10.402 8.199 1.00 0.00 +ATOM 2615 C3 TOL 279 10.787 11.658 9.688 1.00 0.00 +ATOM 2616 C4 TOL 279 11.805 8.018 9.539 1.00 0.00 +ATOM 2617 C5 TOL 279 12.979 9.220 7.803 1.00 0.00 +ATOM 2618 C6 TOL 279 12.704 8.028 8.473 1.00 0.00 +ATOM 2619 H TOL 279 10.483 9.181 10.769 1.00 0.00 +ATOM 2620 H1 TOL 279 12.578 11.325 7.670 1.00 0.00 +ATOM 2621 H2 TOL 279 10.649 12.335 8.839 1.00 0.00 +ATOM 2622 H3 TOL 279 9.794 11.459 10.105 1.00 0.00 +ATOM 2623 H4 TOL 279 11.390 12.165 10.447 1.00 0.00 +ATOM 2624 H5 TOL 279 11.592 7.091 10.062 1.00 0.00 +ATOM 2625 H6 TOL 279 13.680 9.227 6.974 1.00 0.00 +ATOM 2626 H7 TOL 279 13.190 7.107 8.165 1.00 0.00 +TER +ATOM 2627 C TOL 280 1.662 3.887 4.812 1.00 0.00 +ATOM 2628 C1 TOL 280 2.663 3.933 3.841 1.00 0.00 +ATOM 2629 C2 TOL 280 0.843 4.997 5.022 1.00 0.00 +ATOM 2630 C3 TOL 280 1.468 2.653 5.626 1.00 0.00 +ATOM 2631 C4 TOL 280 2.845 5.088 3.080 1.00 0.00 +ATOM 2632 C5 TOL 280 1.025 6.152 4.260 1.00 0.00 +ATOM 2633 C6 TOL 280 2.026 6.197 3.290 1.00 0.00 +ATOM 2634 H TOL 280 3.309 3.075 3.669 1.00 0.00 +ATOM 2635 H1 TOL 280 0.061 4.975 5.776 1.00 0.00 +ATOM 2636 H2 TOL 280 0.420 2.534 5.918 1.00 0.00 +ATOM 2637 H3 TOL 280 1.747 1.758 5.059 1.00 0.00 +ATOM 2638 H4 TOL 280 2.082 2.699 6.530 1.00 0.00 +ATOM 2639 H5 TOL 280 3.624 5.123 2.325 1.00 0.00 +ATOM 2640 H6 TOL 280 0.389 7.016 4.424 1.00 0.00 +ATOM 2641 H7 TOL 280 2.167 7.096 2.697 1.00 0.00 +TER +ATOM 2642 C TOL 281 26.874 1.482 27.503 1.00 0.00 +ATOM 2643 C1 TOL 281 26.587 0.656 28.590 1.00 0.00 +ATOM 2644 C2 TOL 281 25.884 2.316 26.982 1.00 0.00 +ATOM 2645 C3 TOL 281 28.237 1.475 26.899 1.00 0.00 +ATOM 2646 C4 TOL 281 25.312 0.663 29.155 1.00 0.00 +ATOM 2647 C5 TOL 281 24.609 2.323 27.547 1.00 0.00 +ATOM 2648 C6 TOL 281 24.323 1.497 28.633 1.00 0.00 +ATOM 2649 H TOL 281 27.349 0.000 29.004 1.00 0.00 +ATOM 2650 H1 TOL 281 26.094 2.963 26.134 1.00 0.00 +ATOM 2651 H2 TOL 281 28.488 2.454 26.478 1.00 0.00 +ATOM 2652 H3 TOL 281 29.000 1.243 27.650 1.00 0.00 +ATOM 2653 H4 TOL 281 28.290 0.726 26.103 1.00 0.00 +ATOM 2654 H5 TOL 281 25.088 0.019 30.000 1.00 0.00 +ATOM 2655 H6 TOL 281 23.838 2.971 27.141 1.00 0.00 +ATOM 2656 H7 TOL 281 23.330 1.502 29.073 1.00 0.00 +TER +ATOM 2657 C TOL 282 28.172 10.030 4.693 1.00 0.00 +ATOM 2658 C1 TOL 282 26.780 9.969 4.619 1.00 0.00 +ATOM 2659 C2 TOL 282 28.916 8.856 4.803 1.00 0.00 +ATOM 2660 C3 TOL 282 28.864 11.351 4.653 1.00 0.00 +ATOM 2661 C4 TOL 282 26.133 8.734 4.656 1.00 0.00 +ATOM 2662 C5 TOL 282 28.269 7.620 4.841 1.00 0.00 +ATOM 2663 C6 TOL 282 26.878 7.560 4.767 1.00 0.00 +ATOM 2664 H TOL 282 26.189 10.877 4.535 1.00 0.00 +ATOM 2665 H1 TOL 282 30.001 8.890 4.863 1.00 0.00 +ATOM 2666 H2 TOL 282 29.854 11.264 4.193 1.00 0.00 +ATOM 2667 H3 TOL 282 28.296 12.076 4.060 1.00 0.00 +ATOM 2668 H4 TOL 282 28.981 11.743 5.667 1.00 0.00 +ATOM 2669 H5 TOL 282 25.050 8.686 4.600 1.00 0.00 +ATOM 2670 H6 TOL 282 28.849 6.706 4.928 1.00 0.00 +ATOM 2671 H7 TOL 282 26.374 6.598 4.796 1.00 0.00 +TER +ATOM 2672 C TOL 283 8.041 6.279 8.070 1.00 0.00 +ATOM 2673 C1 TOL 283 8.278 5.372 9.103 1.00 0.00 +ATOM 2674 C2 TOL 283 8.711 6.142 6.854 1.00 0.00 +ATOM 2675 C3 TOL 283 7.072 7.396 8.266 1.00 0.00 +ATOM 2676 C4 TOL 283 9.184 4.327 8.919 1.00 0.00 +ATOM 2677 C5 TOL 283 9.617 5.098 6.671 1.00 0.00 +ATOM 2678 C6 TOL 283 9.853 4.191 7.703 1.00 0.00 +ATOM 2679 H TOL 283 7.764 5.469 10.056 1.00 0.00 +ATOM 2680 H1 TOL 283 8.536 6.844 6.042 1.00 0.00 +ATOM 2681 H2 TOL 283 6.590 7.671 7.322 1.00 0.00 +ATOM 2682 H3 TOL 283 6.276 7.110 8.961 1.00 0.00 +ATOM 2683 H4 TOL 283 7.588 8.274 8.666 1.00 0.00 +ATOM 2684 H5 TOL 283 9.369 3.622 9.723 1.00 0.00 +ATOM 2685 H6 TOL 283 10.139 4.991 5.725 1.00 0.00 +ATOM 2686 H7 TOL 283 10.559 3.377 7.561 1.00 0.00 +TER +ATOM 2687 C TOL 284 28.173 9.602 11.319 1.00 0.00 +ATOM 2688 C1 TOL 284 26.791 9.539 11.503 1.00 0.00 +ATOM 2689 C2 TOL 284 28.915 8.426 11.205 1.00 0.00 +ATOM 2690 C3 TOL 284 28.856 10.925 11.244 1.00 0.00 +ATOM 2691 C4 TOL 284 26.152 8.301 11.573 1.00 0.00 +ATOM 2692 C5 TOL 284 28.276 7.188 11.275 1.00 0.00 +ATOM 2693 C6 TOL 284 26.895 7.126 11.459 1.00 0.00 +ATOM 2694 H TOL 284 26.202 10.448 11.595 1.00 0.00 +ATOM 2695 H1 TOL 284 29.992 8.461 11.064 1.00 0.00 +ATOM 2696 H2 TOL 284 29.742 10.877 10.603 1.00 0.00 +ATOM 2697 H3 TOL 284 28.194 11.688 10.821 1.00 0.00 +ATOM 2698 H4 TOL 284 29.164 11.245 12.245 1.00 0.00 +ATOM 2699 H5 TOL 284 25.077 8.253 11.717 1.00 0.00 +ATOM 2700 H6 TOL 284 28.853 6.273 11.188 1.00 0.00 +ATOM 2701 H7 TOL 284 26.397 6.162 11.514 1.00 0.00 +TER +ATOM 2702 C TOL 285 27.363 1.900 6.064 1.00 0.00 +ATOM 2703 C1 TOL 285 26.189 2.045 6.803 1.00 0.00 +ATOM 2704 C2 TOL 285 27.899 2.995 5.385 1.00 0.00 +ATOM 2705 C3 TOL 285 28.044 0.575 5.999 1.00 0.00 +ATOM 2706 C4 TOL 285 25.551 3.285 6.864 1.00 0.00 +ATOM 2707 C5 TOL 285 27.261 4.234 5.446 1.00 0.00 +ATOM 2708 C6 TOL 285 26.087 4.378 6.185 1.00 0.00 +ATOM 2709 H TOL 285 25.760 1.200 7.335 1.00 0.00 +ATOM 2710 H1 TOL 285 28.812 2.894 4.803 1.00 0.00 +ATOM 2711 H2 TOL 285 29.127 0.693 5.883 1.00 0.00 +ATOM 2712 H3 TOL 285 27.880 0.001 6.917 1.00 0.00 +ATOM 2713 H4 TOL 285 27.662 -0.002 5.151 1.00 0.00 +ATOM 2714 H5 TOL 285 24.637 3.397 7.439 1.00 0.00 +ATOM 2715 H6 TOL 285 27.677 5.086 4.917 1.00 0.00 +ATOM 2716 H7 TOL 285 25.591 5.343 6.233 1.00 0.00 +TER +ATOM 2717 C TOL 286 9.630 13.911 10.614 1.00 0.00 +ATOM 2718 C1 TOL 286 8.291 13.796 10.239 1.00 0.00 +ATOM 2719 C2 TOL 286 10.041 13.472 11.873 1.00 0.00 +ATOM 2720 C3 TOL 286 10.620 14.504 9.670 1.00 0.00 +ATOM 2721 C4 TOL 286 7.364 13.241 11.122 1.00 0.00 +ATOM 2722 C5 TOL 286 9.114 12.917 12.755 1.00 0.00 +ATOM 2723 C6 TOL 286 7.776 12.802 12.380 1.00 0.00 +ATOM 2724 H TOL 286 7.957 14.136 9.262 1.00 0.00 +ATOM 2725 H1 TOL 286 11.081 13.558 12.178 1.00 0.00 +ATOM 2726 H2 TOL 286 11.615 14.073 9.820 1.00 0.00 +ATOM 2727 H3 TOL 286 10.340 14.310 8.630 1.00 0.00 +ATOM 2728 H4 TOL 286 10.680 15.586 9.821 1.00 0.00 +ATOM 2729 H5 TOL 286 6.322 13.152 10.830 1.00 0.00 +ATOM 2730 H6 TOL 286 9.434 12.576 13.735 1.00 0.00 +ATOM 2731 H7 TOL 286 7.054 12.370 13.067 1.00 0.00 +TER +ATOM 2732 C TOL 287 29.318 4.889 17.091 1.00 0.00 +ATOM 2733 C1 TOL 287 29.536 4.604 15.742 1.00 0.00 +ATOM 2734 C2 TOL 287 29.345 6.210 17.537 1.00 0.00 +ATOM 2735 C3 TOL 287 29.054 3.782 18.054 1.00 0.00 +ATOM 2736 C4 TOL 287 29.783 5.640 14.841 1.00 0.00 +ATOM 2737 C5 TOL 287 29.592 7.246 16.635 1.00 0.00 +ATOM 2738 C6 TOL 287 29.810 6.961 15.288 1.00 0.00 +ATOM 2739 H TOL 287 29.519 3.578 15.383 1.00 0.00 +ATOM 2740 H1 TOL 287 29.178 6.446 18.585 1.00 0.00 +ATOM 2741 H2 TOL 287 28.407 4.115 18.871 1.00 0.00 +ATOM 2742 H3 TOL 287 28.547 2.944 17.564 1.00 0.00 +ATOM 2743 H4 TOL 287 29.997 3.421 18.477 1.00 0.00 +ATOM 2744 H5 TOL 287 29.954 5.418 13.792 1.00 0.00 +ATOM 2745 H6 TOL 287 29.614 8.275 16.983 1.00 0.00 +ATOM 2746 H7 TOL 287 30.002 7.767 14.586 1.00 0.00 +TER +ATOM 2747 C TOL 288 18.134 9.152 19.132 1.00 0.00 +ATOM 2748 C1 TOL 288 18.817 10.354 18.943 1.00 0.00 +ATOM 2749 C2 TOL 288 17.690 8.796 20.406 1.00 0.00 +ATOM 2750 C3 TOL 288 17.880 8.248 17.974 1.00 0.00 +ATOM 2751 C4 TOL 288 19.055 11.199 20.026 1.00 0.00 +ATOM 2752 C5 TOL 288 17.929 9.641 21.489 1.00 0.00 +ATOM 2753 C6 TOL 288 18.611 10.843 21.299 1.00 0.00 +ATOM 2754 H TOL 288 19.169 10.642 17.955 1.00 0.00 +ATOM 2755 H1 TOL 288 17.159 7.861 20.567 1.00 0.00 +ATOM 2756 H2 TOL 288 16.952 7.682 18.110 1.00 0.00 +ATOM 2757 H3 TOL 288 17.774 8.817 17.044 1.00 0.00 +ATOM 2758 H4 TOL 288 18.708 7.542 17.860 1.00 0.00 +ATOM 2759 H5 TOL 288 19.586 12.134 19.879 1.00 0.00 +ATOM 2760 H6 TOL 288 17.584 9.364 22.481 1.00 0.00 +ATOM 2761 H7 TOL 288 18.796 11.501 22.143 1.00 0.00 +TER +ATOM 2762 C TOL 289 14.663 23.760 19.865 1.00 0.00 +ATOM 2763 C1 TOL 289 13.442 24.090 20.454 1.00 0.00 +ATOM 2764 C2 TOL 289 15.558 24.768 19.506 1.00 0.00 +ATOM 2765 C3 TOL 289 15.012 22.331 19.620 1.00 0.00 +ATOM 2766 C4 TOL 289 13.116 25.426 20.683 1.00 0.00 +ATOM 2767 C5 TOL 289 15.232 26.105 19.735 1.00 0.00 +ATOM 2768 C6 TOL 289 14.011 26.434 20.324 1.00 0.00 +ATOM 2769 H TOL 289 12.735 23.314 20.737 1.00 0.00 +ATOM 2770 H1 TOL 289 16.512 24.525 19.044 1.00 0.00 +ATOM 2771 H2 TOL 289 16.093 22.173 19.679 1.00 0.00 +ATOM 2772 H3 TOL 289 14.551 21.678 20.369 1.00 0.00 +ATOM 2773 H4 TOL 289 14.665 22.025 18.628 1.00 0.00 +ATOM 2774 H5 TOL 289 12.165 25.683 21.140 1.00 0.00 +ATOM 2775 H6 TOL 289 15.928 26.890 19.454 1.00 0.00 +ATOM 2776 H7 TOL 289 13.757 27.474 20.502 1.00 0.00 +TER +ATOM 2777 C TOL 290 9.222 18.359 10.507 1.00 0.00 +ATOM 2778 C1 TOL 290 9.562 17.063 10.896 1.00 0.00 +ATOM 2779 C2 TOL 290 10.069 19.424 10.815 1.00 0.00 +ATOM 2780 C3 TOL 290 7.953 18.605 9.764 1.00 0.00 +ATOM 2781 C4 TOL 290 10.749 16.832 11.592 1.00 0.00 +ATOM 2782 C5 TOL 290 11.255 19.193 11.511 1.00 0.00 +ATOM 2783 C6 TOL 290 11.595 17.897 11.899 1.00 0.00 +ATOM 2784 H TOL 290 8.910 16.225 10.664 1.00 0.00 +ATOM 2785 H1 TOL 290 9.814 20.438 10.520 1.00 0.00 +ATOM 2786 H2 TOL 290 8.051 19.462 9.089 1.00 0.00 +ATOM 2787 H3 TOL 290 7.681 17.741 9.148 1.00 0.00 +ATOM 2788 H4 TOL 290 7.139 18.804 10.467 1.00 0.00 +ATOM 2789 H5 TOL 290 11.014 15.824 11.895 1.00 0.00 +ATOM 2790 H6 TOL 290 11.914 20.022 11.751 1.00 0.00 +ATOM 2791 H7 TOL 290 12.519 17.718 12.441 1.00 0.00 +TER +ATOM 2792 C TOL 291 1.914 5.352 26.637 1.00 0.00 +ATOM 2793 C1 TOL 291 1.552 6.690 26.481 1.00 0.00 +ATOM 2794 C2 TOL 291 3.259 4.983 26.590 1.00 0.00 +ATOM 2795 C3 TOL 291 0.864 4.316 26.853 1.00 0.00 +ATOM 2796 C4 TOL 291 2.535 7.660 26.279 1.00 0.00 +ATOM 2797 C5 TOL 291 4.241 5.953 26.388 1.00 0.00 +ATOM 2798 C6 TOL 291 3.879 7.291 26.233 1.00 0.00 +ATOM 2799 H TOL 291 0.508 6.990 26.514 1.00 0.00 +ATOM 2800 H1 TOL 291 3.553 3.944 26.708 1.00 0.00 +ATOM 2801 H2 TOL 291 1.244 3.489 27.461 1.00 0.00 +ATOM 2802 H3 TOL 291 0.000 4.733 27.381 1.00 0.00 +ATOM 2803 H4 TOL 291 0.526 3.917 25.891 1.00 0.00 +ATOM 2804 H5 TOL 291 2.253 8.701 26.158 1.00 0.00 +ATOM 2805 H6 TOL 291 5.288 5.666 26.351 1.00 0.00 +ATOM 2806 H7 TOL 291 4.644 8.045 26.076 1.00 0.00 +TER +ATOM 2807 C TOL 292 13.819 15.664 25.383 1.00 0.00 +ATOM 2808 C1 TOL 292 13.423 14.902 24.283 1.00 0.00 +ATOM 2809 C2 TOL 292 13.003 16.697 25.845 1.00 0.00 +ATOM 2810 C3 TOL 292 15.113 15.374 26.064 1.00 0.00 +ATOM 2811 C4 TOL 292 12.212 15.173 23.646 1.00 0.00 +ATOM 2812 C5 TOL 292 11.792 16.968 25.208 1.00 0.00 +ATOM 2813 C6 TOL 292 11.397 16.205 24.109 1.00 0.00 +ATOM 2814 H TOL 292 14.051 14.096 23.912 1.00 0.00 +ATOM 2815 H1 TOL 292 13.300 17.299 26.700 1.00 0.00 +ATOM 2816 H2 TOL 292 15.062 15.619 27.130 1.00 0.00 +ATOM 2817 H3 TOL 292 15.369 14.312 25.991 1.00 0.00 +ATOM 2818 H4 TOL 292 15.917 15.960 25.607 1.00 0.00 +ATOM 2819 H5 TOL 292 11.905 14.581 22.790 1.00 0.00 +ATOM 2820 H6 TOL 292 11.157 17.772 25.567 1.00 0.00 +ATOM 2821 H7 TOL 292 10.454 16.416 23.613 1.00 0.00 +TER +ATOM 2822 C TOL 293 20.530 22.484 22.131 1.00 0.00 +ATOM 2823 C1 TOL 293 20.677 21.336 21.352 1.00 0.00 +ATOM 2824 C2 TOL 293 19.787 23.562 21.650 1.00 0.00 +ATOM 2825 C3 TOL 293 21.167 22.558 23.477 1.00 0.00 +ATOM 2826 C4 TOL 293 20.081 21.267 20.092 1.00 0.00 +ATOM 2827 C5 TOL 293 19.192 23.493 20.390 1.00 0.00 +ATOM 2828 C6 TOL 293 19.339 22.345 19.612 1.00 0.00 +ATOM 2829 H TOL 293 21.254 20.489 21.714 1.00 0.00 +ATOM 2830 H1 TOL 293 19.667 24.463 22.246 1.00 0.00 +ATOM 2831 H2 TOL 293 20.584 23.189 24.155 1.00 0.00 +ATOM 2832 H3 TOL 293 21.233 21.566 23.938 1.00 0.00 +ATOM 2833 H4 TOL 293 22.176 22.972 23.392 1.00 0.00 +ATOM 2834 H5 TOL 293 20.196 20.374 19.485 1.00 0.00 +ATOM 2835 H6 TOL 293 18.615 24.333 20.015 1.00 0.00 +ATOM 2836 H7 TOL 293 18.875 22.291 18.631 1.00 0.00 +TER +ATOM 2837 C TOL 294 24.759 2.947 23.014 1.00 0.00 +ATOM 2838 C1 TOL 294 23.585 3.633 23.325 1.00 0.00 +ATOM 2839 C2 TOL 294 24.695 1.639 22.532 1.00 0.00 +ATOM 2840 C3 TOL 294 26.081 3.610 23.196 1.00 0.00 +ATOM 2841 C4 TOL 294 22.347 3.012 23.154 1.00 0.00 +ATOM 2842 C5 TOL 294 23.457 1.018 22.361 1.00 0.00 +ATOM 2843 C6 TOL 294 22.284 1.704 22.672 1.00 0.00 +ATOM 2844 H TOL 294 23.621 4.651 23.703 1.00 0.00 +ATOM 2845 H1 TOL 294 25.602 1.093 22.287 1.00 0.00 +ATOM 2846 H2 TOL 294 26.813 3.240 22.470 1.00 0.00 +ATOM 2847 H3 TOL 294 26.003 4.693 23.049 1.00 0.00 +ATOM 2848 H4 TOL 294 26.461 3.420 24.205 1.00 0.00 +ATOM 2849 H5 TOL 294 21.434 3.545 23.398 1.00 0.00 +ATOM 2850 H6 TOL 294 23.408 0.000 21.987 1.00 0.00 +ATOM 2851 H7 TOL 294 21.321 1.221 22.540 1.00 0.00 +TER +ATOM 2852 C TOL 295 28.969 24.934 2.039 1.00 0.00 +ATOM 2853 C1 TOL 295 29.463 26.161 2.481 1.00 0.00 +ATOM 2854 C2 TOL 295 28.544 23.980 2.963 1.00 0.00 +ATOM 2855 C3 TOL 295 28.895 24.642 0.578 1.00 0.00 +ATOM 2856 C4 TOL 295 29.531 26.435 3.847 1.00 0.00 +ATOM 2857 C5 TOL 295 28.613 24.253 4.330 1.00 0.00 +ATOM 2858 C6 TOL 295 29.107 25.480 4.771 1.00 0.00 +ATOM 2859 H TOL 295 29.799 26.912 1.770 1.00 0.00 +ATOM 2860 H1 TOL 295 28.159 23.018 2.632 1.00 0.00 +ATOM 2861 H2 TOL 295 28.063 23.968 0.352 1.00 0.00 +ATOM 2862 H3 TOL 295 28.733 25.557 0.000 1.00 0.00 +ATOM 2863 H4 TOL 295 29.826 24.175 0.242 1.00 0.00 +ATOM 2864 H5 TOL 295 29.917 27.389 4.191 1.00 0.00 +ATOM 2865 H6 TOL 295 28.283 23.510 5.049 1.00 0.00 +ATOM 2866 H7 TOL 295 29.160 25.693 5.835 1.00 0.00 +TER +ATOM 2867 C TOL 296 20.631 24.714 17.272 1.00 0.00 +ATOM 2868 C1 TOL 296 21.017 24.325 18.555 1.00 0.00 +ATOM 2869 C2 TOL 296 20.736 26.052 16.888 1.00 0.00 +ATOM 2870 C3 TOL 296 20.107 23.702 16.312 1.00 0.00 +ATOM 2871 C4 TOL 296 21.508 25.273 19.454 1.00 0.00 +ATOM 2872 C5 TOL 296 21.227 26.999 17.787 1.00 0.00 +ATOM 2873 C6 TOL 296 21.613 26.609 19.069 1.00 0.00 +ATOM 2874 H TOL 296 20.938 23.287 18.867 1.00 0.00 +ATOM 2875 H1 TOL 296 20.437 26.368 15.892 1.00 0.00 +ATOM 2876 H2 TOL 296 20.347 23.975 15.279 1.00 0.00 +ATOM 2877 H3 TOL 296 20.550 22.717 16.494 1.00 0.00 +ATOM 2878 H4 TOL 296 19.020 23.619 16.409 1.00 0.00 +ATOM 2879 H5 TOL 296 21.807 24.970 20.452 1.00 0.00 +ATOM 2880 H6 TOL 296 21.308 28.040 17.489 1.00 0.00 +ATOM 2881 H7 TOL 296 21.995 27.347 19.769 1.00 0.00 +TER +ATOM 2882 C TOL 297 3.727 0.904 11.763 1.00 0.00 +ATOM 2883 C1 TOL 297 3.143 0.420 10.591 1.00 0.00 +ATOM 2884 C2 TOL 297 5.050 1.344 11.751 1.00 0.00 +ATOM 2885 C3 TOL 297 2.936 0.950 13.026 1.00 0.00 +ATOM 2886 C4 TOL 297 3.883 0.377 9.409 1.00 0.00 +ATOM 2887 C5 TOL 297 5.790 1.301 10.569 1.00 0.00 +ATOM 2888 C6 TOL 297 5.206 0.818 9.399 1.00 0.00 +ATOM 2889 H TOL 297 2.113 0.072 10.588 1.00 0.00 +ATOM 2890 H1 TOL 297 5.517 1.721 12.658 1.00 0.00 +ATOM 2891 H2 TOL 297 3.261 1.777 13.666 1.00 0.00 +ATOM 2892 H3 TOL 297 1.871 1.103 12.820 1.00 0.00 +ATOM 2893 H4 TOL 297 3.055 0.012 13.577 1.00 0.00 +ATOM 2894 H5 TOL 297 3.429 0.000 8.498 1.00 0.00 +ATOM 2895 H6 TOL 297 6.820 1.643 10.561 1.00 0.00 +ATOM 2896 H7 TOL 297 5.782 0.784 8.479 1.00 0.00 +TER +ATOM 2897 C TOL 298 18.066 28.187 21.093 1.00 0.00 +ATOM 2898 C1 TOL 298 18.617 27.031 20.540 1.00 0.00 +ATOM 2899 C2 TOL 298 17.347 29.071 20.288 1.00 0.00 +ATOM 2900 C3 TOL 298 18.245 28.478 22.544 1.00 0.00 +ATOM 2901 C4 TOL 298 18.450 26.759 19.182 1.00 0.00 +ATOM 2902 C5 TOL 298 17.180 28.799 18.930 1.00 0.00 +ATOM 2903 C6 TOL 298 17.731 27.643 18.377 1.00 0.00 +ATOM 2904 H TOL 298 19.181 26.336 21.156 1.00 0.00 +ATOM 2905 H1 TOL 298 16.914 29.976 20.706 1.00 0.00 +ATOM 2906 H2 TOL 298 17.393 29.039 22.943 1.00 0.00 +ATOM 2907 H3 TOL 298 18.320 27.553 23.126 1.00 0.00 +ATOM 2908 H4 TOL 298 19.156 29.064 22.700 1.00 0.00 +ATOM 2909 H5 TOL 298 18.880 25.860 18.751 1.00 0.00 +ATOM 2910 H6 TOL 298 16.621 29.487 18.303 1.00 0.00 +ATOM 2911 H7 TOL 298 17.601 27.431 17.320 1.00 0.00 +TER +ATOM 2912 C TOL 299 16.868 9.656 11.451 1.00 0.00 +ATOM 2913 C1 TOL 299 17.884 8.985 10.769 1.00 0.00 +ATOM 2914 C2 TOL 299 16.060 8.965 12.353 1.00 0.00 +ATOM 2915 C3 TOL 299 16.647 11.112 11.215 1.00 0.00 +ATOM 2916 C4 TOL 299 18.091 7.624 10.989 1.00 0.00 +ATOM 2917 C5 TOL 299 16.267 7.603 12.574 1.00 0.00 +ATOM 2918 C6 TOL 299 17.282 6.933 11.892 1.00 0.00 +ATOM 2919 H TOL 299 18.519 9.512 10.062 1.00 0.00 +ATOM 2920 H1 TOL 299 15.264 9.476 12.890 1.00 0.00 +ATOM 2921 H2 TOL 299 16.255 11.602 12.112 1.00 0.00 +ATOM 2922 H3 TOL 299 17.584 11.617 10.956 1.00 0.00 +ATOM 2923 H4 TOL 299 15.934 11.255 10.397 1.00 0.00 +ATOM 2924 H5 TOL 299 18.880 7.101 10.458 1.00 0.00 +ATOM 2925 H6 TOL 299 15.637 7.065 13.276 1.00 0.00 +ATOM 2926 H7 TOL 299 17.443 5.873 12.064 1.00 0.00 +TER +ATOM 2927 C TOL 300 17.410 6.853 29.317 1.00 0.00 +ATOM 2928 C1 TOL 300 18.800 6.828 29.437 1.00 0.00 +ATOM 2929 C2 TOL 300 16.722 8.059 29.443 1.00 0.00 +ATOM 2930 C3 TOL 300 16.661 5.590 29.054 1.00 0.00 +ATOM 2931 C4 TOL 300 19.501 8.009 29.683 1.00 0.00 +ATOM 2932 C5 TOL 300 17.422 9.240 29.689 1.00 0.00 +ATOM 2933 C6 TOL 300 18.811 9.215 29.809 1.00 0.00 +ATOM 2934 H TOL 300 19.348 5.894 29.343 1.00 0.00 +ATOM 2935 H1 TOL 300 15.639 8.092 29.354 1.00 0.00 +ATOM 2936 H2 TOL 300 15.751 5.784 28.477 1.00 0.00 +ATOM 2937 H3 TOL 300 17.266 4.886 28.474 1.00 0.00 +ATOM 2938 H4 TOL 300 16.383 5.116 30.000 1.00 0.00 +ATOM 2939 H5 TOL 300 20.582 7.989 29.778 1.00 0.00 +ATOM 2940 H6 TOL 300 16.886 10.179 29.788 1.00 0.00 +ATOM 2941 H7 TOL 300 19.357 10.134 30.000 1.00 0.00 +TER +ATOM 2942 C TOL 301 17.389 21.926 14.986 1.00 0.00 +ATOM 2943 C1 TOL 301 17.925 20.806 14.349 1.00 0.00 +ATOM 2944 C2 TOL 301 17.900 23.195 14.710 1.00 0.00 +ATOM 2945 C3 TOL 301 16.271 21.767 15.960 1.00 0.00 +ATOM 2946 C4 TOL 301 18.970 20.954 13.438 1.00 0.00 +ATOM 2947 C5 TOL 301 18.946 23.343 13.799 1.00 0.00 +ATOM 2948 C6 TOL 301 19.481 22.223 13.163 1.00 0.00 +ATOM 2949 H TOL 301 17.537 19.812 14.556 1.00 0.00 +ATOM 2950 H1 TOL 301 17.493 24.075 15.201 1.00 0.00 +ATOM 2951 H2 TOL 301 15.624 22.650 15.965 1.00 0.00 +ATOM 2952 H3 TOL 301 15.642 20.909 15.702 1.00 0.00 +ATOM 2953 H4 TOL 301 16.671 21.619 16.968 1.00 0.00 +ATOM 2954 H5 TOL 301 19.387 20.083 12.943 1.00 0.00 +ATOM 2955 H6 TOL 301 19.344 24.330 13.585 1.00 0.00 +ATOM 2956 H7 TOL 301 20.295 22.338 12.453 1.00 0.00 +TER +ATOM 2957 C TOL 302 24.622 14.179 7.090 1.00 0.00 +ATOM 2958 C1 TOL 302 25.047 15.372 6.505 1.00 0.00 +ATOM 2959 C2 TOL 302 25.335 13.001 6.865 1.00 0.00 +ATOM 2960 C3 TOL 302 23.408 14.163 7.955 1.00 0.00 +ATOM 2961 C4 TOL 302 26.183 15.387 5.695 1.00 0.00 +ATOM 2962 C5 TOL 302 26.471 13.015 6.055 1.00 0.00 +ATOM 2963 C6 TOL 302 26.894 14.209 5.471 1.00 0.00 +ATOM 2964 H TOL 302 24.500 16.297 6.671 1.00 0.00 +ATOM 2965 H1 TOL 302 25.013 12.064 7.313 1.00 0.00 +ATOM 2966 H2 TOL 302 23.486 13.394 8.730 1.00 0.00 +ATOM 2967 H3 TOL 302 23.276 15.122 8.467 1.00 0.00 +ATOM 2968 H4 TOL 302 22.519 13.963 7.350 1.00 0.00 +ATOM 2969 H5 TOL 302 26.513 16.315 5.239 1.00 0.00 +ATOM 2970 H6 TOL 302 27.024 12.098 5.880 1.00 0.00 +ATOM 2971 H7 TOL 302 27.779 14.220 4.841 1.00 0.00 +TER +ATOM 2972 C TOL 303 29.651 6.549 24.915 1.00 0.00 +ATOM 2973 C1 TOL 303 29.719 6.664 23.526 1.00 0.00 +ATOM 2974 C2 TOL 303 29.708 5.291 25.514 1.00 0.00 +ATOM 2975 C3 TOL 303 29.517 7.772 25.759 1.00 0.00 +ATOM 2976 C4 TOL 303 29.845 5.520 22.737 1.00 0.00 +ATOM 2977 C5 TOL 303 29.834 4.147 24.725 1.00 0.00 +ATOM 2978 C6 TOL 303 29.902 4.262 23.337 1.00 0.00 +ATOM 2979 H TOL 303 29.674 7.638 23.047 1.00 0.00 +ATOM 2980 H1 TOL 303 29.654 5.188 26.595 1.00 0.00 +ATOM 2981 H2 TOL 303 29.993 7.632 26.735 1.00 0.00 +ATOM 2982 H3 TOL 303 30.000 8.633 25.285 1.00 0.00 +ATOM 2983 H4 TOL 303 28.459 8.005 25.914 1.00 0.00 +ATOM 2984 H5 TOL 303 29.897 5.609 21.657 1.00 0.00 +ATOM 2985 H6 TOL 303 29.878 3.168 25.192 1.00 0.00 +ATOM 2986 H7 TOL 303 30.000 3.372 22.723 1.00 0.00 +TER +ATOM 2987 C TOL 304 28.070 12.848 26.883 1.00 0.00 +ATOM 2988 C1 TOL 304 27.954 14.222 27.095 1.00 0.00 +ATOM 2989 C2 TOL 304 26.964 12.018 27.069 1.00 0.00 +ATOM 2990 C3 TOL 304 29.376 12.267 26.458 1.00 0.00 +ATOM 2991 C4 TOL 304 26.732 14.766 27.493 1.00 0.00 +ATOM 2992 C5 TOL 304 25.743 12.562 27.466 1.00 0.00 +ATOM 2993 C6 TOL 304 25.627 13.935 27.678 1.00 0.00 +ATOM 2994 H TOL 304 28.808 14.880 26.956 1.00 0.00 +ATOM 2995 H1 TOL 304 27.043 10.946 26.909 1.00 0.00 +ATOM 2996 H2 TOL 304 29.229 11.376 25.840 1.00 0.00 +ATOM 2997 H3 TOL 304 29.950 12.982 25.860 1.00 0.00 +ATOM 2998 H4 TOL 304 29.967 11.991 27.337 1.00 0.00 +ATOM 2999 H5 TOL 304 26.642 15.835 27.659 1.00 0.00 +ATOM 3000 H6 TOL 304 24.882 11.916 27.612 1.00 0.00 +ATOM 3001 H7 TOL 304 24.676 14.359 27.988 1.00 0.00 +TER +ATOM 3002 C TOL 305 26.350 28.429 28.270 1.00 0.00 +ATOM 3003 C1 TOL 305 26.698 29.268 27.211 1.00 0.00 +ATOM 3004 C2 TOL 305 27.267 27.491 28.746 1.00 0.00 +ATOM 3005 C3 TOL 305 25.000 28.535 28.893 1.00 0.00 +ATOM 3006 C4 TOL 305 27.961 29.169 26.628 1.00 0.00 +ATOM 3007 C5 TOL 305 28.530 27.392 28.162 1.00 0.00 +ATOM 3008 C6 TOL 305 28.877 28.231 27.104 1.00 0.00 +ATOM 3009 H TOL 305 25.992 30.002 26.830 1.00 0.00 +ATOM 3010 H1 TOL 305 27.007 26.830 29.569 1.00 0.00 +ATOM 3011 H2 TOL 305 25.032 28.265 29.954 1.00 0.00 +ATOM 3012 H3 TOL 305 24.617 29.560 28.835 1.00 0.00 +ATOM 3013 H4 TOL 305 24.298 27.870 28.382 1.00 0.00 +ATOM 3014 H5 TOL 305 28.231 29.821 25.803 1.00 0.00 +ATOM 3015 H6 TOL 305 29.243 26.661 28.532 1.00 0.00 +ATOM 3016 H7 TOL 305 29.860 28.154 26.650 1.00 0.00 +TER +ATOM 3017 C TOL 306 9.536 11.271 5.544 1.00 0.00 +ATOM 3018 C1 TOL 306 9.288 12.158 4.496 1.00 0.00 +ATOM 3019 C2 TOL 306 10.405 11.635 6.573 1.00 0.00 +ATOM 3020 C3 TOL 306 8.873 9.936 5.564 1.00 0.00 +ATOM 3021 C4 TOL 306 9.908 13.408 4.477 1.00 0.00 +ATOM 3022 C5 TOL 306 11.025 12.884 6.555 1.00 0.00 +ATOM 3023 C6 TOL 306 10.776 13.770 5.507 1.00 0.00 +ATOM 3024 H TOL 306 8.615 11.886 3.687 1.00 0.00 +ATOM 3025 H1 TOL 306 10.608 10.952 7.395 1.00 0.00 +ATOM 3026 H2 TOL 306 8.707 9.593 6.590 1.00 0.00 +ATOM 3027 H3 TOL 306 7.893 9.974 5.075 1.00 0.00 +ATOM 3028 H4 TOL 306 9.495 9.201 5.044 1.00 0.00 +ATOM 3029 H5 TOL 306 9.716 14.097 3.661 1.00 0.00 +ATOM 3030 H6 TOL 306 11.701 13.166 7.355 1.00 0.00 +ATOM 3031 H7 TOL 306 11.259 14.743 5.492 1.00 0.00 +TER +ATOM 3032 C TOL 307 24.352 25.242 5.930 1.00 0.00 +ATOM 3033 C1 TOL 307 25.258 26.247 6.271 1.00 0.00 +ATOM 3034 C2 TOL 307 23.203 25.557 5.204 1.00 0.00 +ATOM 3035 C3 TOL 307 24.613 23.833 6.340 1.00 0.00 +ATOM 3036 C4 TOL 307 25.014 27.566 5.886 1.00 0.00 +ATOM 3037 C5 TOL 307 22.959 26.875 4.820 1.00 0.00 +ATOM 3038 C6 TOL 307 23.865 27.880 5.161 1.00 0.00 +ATOM 3039 H TOL 307 26.156 26.016 6.837 1.00 0.00 +ATOM 3040 H1 TOL 307 22.489 24.783 4.934 1.00 0.00 +ATOM 3041 H2 TOL 307 24.190 23.126 5.618 1.00 0.00 +ATOM 3042 H3 TOL 307 25.688 23.630 6.396 1.00 0.00 +ATOM 3043 H4 TOL 307 24.169 23.640 7.321 1.00 0.00 +ATOM 3044 H5 TOL 307 25.718 28.348 6.153 1.00 0.00 +ATOM 3045 H6 TOL 307 22.064 27.120 4.257 1.00 0.00 +ATOM 3046 H7 TOL 307 23.675 28.906 4.862 1.00 0.00 +TER +ATOM 3047 C TOL 308 28.056 14.294 29.251 1.00 0.00 +ATOM 3048 C1 TOL 308 27.064 15.235 29.530 1.00 0.00 +ATOM 3049 C2 TOL 308 27.728 12.941 29.163 1.00 0.00 +ATOM 3050 C3 TOL 308 29.466 14.734 29.046 1.00 0.00 +ATOM 3051 C4 TOL 308 25.745 14.823 29.721 1.00 0.00 +ATOM 3052 C5 TOL 308 26.409 12.529 29.354 1.00 0.00 +ATOM 3053 C6 TOL 308 25.418 13.470 29.634 1.00 0.00 +ATOM 3054 H TOL 308 27.308 16.292 29.603 1.00 0.00 +ATOM 3055 H1 TOL 308 28.491 12.198 28.948 1.00 0.00 +ATOM 3056 H2 TOL 308 29.990 14.070 28.351 1.00 0.00 +ATOM 3057 H3 TOL 308 29.507 15.742 28.619 1.00 0.00 +ATOM 3058 H4 TOL 308 30.000 14.736 30.001 1.00 0.00 +ATOM 3059 H5 TOL 308 24.974 15.555 29.940 1.00 0.00 +ATOM 3060 H6 TOL 308 26.153 11.476 29.287 1.00 0.00 +ATOM 3061 H7 TOL 308 24.391 13.149 29.783 1.00 0.00 +TER +ATOM 3062 C TOL 309 8.321 0.905 26.307 1.00 0.00 +ATOM 3063 C1 TOL 309 7.435 1.359 27.285 1.00 0.00 +ATOM 3064 C2 TOL 309 9.621 0.542 26.659 1.00 0.00 +ATOM 3065 C3 TOL 309 7.879 0.809 24.887 1.00 0.00 +ATOM 3066 C4 TOL 309 7.849 1.449 28.614 1.00 0.00 +ATOM 3067 C5 TOL 309 10.035 0.632 27.988 1.00 0.00 +ATOM 3068 C6 TOL 309 9.149 1.085 28.965 1.00 0.00 +ATOM 3069 H TOL 309 6.420 1.646 27.023 1.00 0.00 +ATOM 3070 H1 TOL 309 10.322 0.190 25.907 1.00 0.00 +ATOM 3071 H2 TOL 309 8.399 0.000 24.365 1.00 0.00 +ATOM 3072 H3 TOL 309 6.806 0.596 24.820 1.00 0.00 +ATOM 3073 H4 TOL 309 8.081 1.750 24.366 1.00 0.00 +ATOM 3074 H5 TOL 309 7.160 1.802 29.375 1.00 0.00 +ATOM 3075 H6 TOL 309 11.047 0.351 28.262 1.00 0.00 +ATOM 3076 H7 TOL 309 9.471 1.156 30.000 1.00 0.00 +TER +ATOM 3077 C TOL 310 17.607 29.320 28.055 1.00 0.00 +ATOM 3078 C1 TOL 310 18.937 29.537 27.694 1.00 0.00 +ATOM 3079 C2 TOL 310 16.608 29.348 27.081 1.00 0.00 +ATOM 3080 C3 TOL 310 17.254 29.058 29.479 1.00 0.00 +ATOM 3081 C4 TOL 310 19.268 29.782 26.361 1.00 0.00 +ATOM 3082 C5 TOL 310 16.938 29.593 25.748 1.00 0.00 +ATOM 3083 C6 TOL 310 18.268 29.810 25.389 1.00 0.00 +ATOM 3084 H TOL 310 19.725 29.520 28.443 1.00 0.00 +ATOM 3085 H1 TOL 310 15.567 29.182 27.350 1.00 0.00 +ATOM 3086 H2 TOL 310 16.374 28.412 29.556 1.00 0.00 +ATOM 3087 H3 TOL 310 18.072 28.551 30.002 1.00 0.00 +ATOM 3088 H4 TOL 310 17.042 30.001 29.993 1.00 0.00 +ATOM 3089 H5 TOL 310 20.302 29.953 26.080 1.00 0.00 +ATOM 3090 H6 TOL 310 16.160 29.616 24.992 1.00 0.00 +ATOM 3091 H7 TOL 310 18.525 30.001 24.351 1.00 0.00 +TER +ATOM 3092 C TOL 311 24.300 22.487 13.064 1.00 0.00 +ATOM 3093 C1 TOL 311 25.187 23.247 12.301 1.00 0.00 +ATOM 3094 C2 TOL 311 24.772 21.741 14.144 1.00 0.00 +ATOM 3095 C3 TOL 311 22.848 22.472 12.725 1.00 0.00 +ATOM 3096 C4 TOL 311 26.545 23.261 12.618 1.00 0.00 +ATOM 3097 C5 TOL 311 26.130 21.755 14.461 1.00 0.00 +ATOM 3098 C6 TOL 311 27.016 22.515 13.698 1.00 0.00 +ATOM 3099 H TOL 311 24.831 23.830 11.455 1.00 0.00 +ATOM 3100 H1 TOL 311 24.092 21.144 14.746 1.00 0.00 +ATOM 3101 H2 TOL 311 22.235 22.325 13.620 1.00 0.00 +ATOM 3102 H3 TOL 311 22.537 23.421 12.276 1.00 0.00 +ATOM 3103 H4 TOL 311 22.636 21.664 12.018 1.00 0.00 +ATOM 3104 H5 TOL 311 27.235 23.851 12.023 1.00 0.00 +ATOM 3105 H6 TOL 311 26.498 21.174 15.302 1.00 0.00 +ATOM 3106 H7 TOL 311 28.074 22.526 13.945 1.00 0.00 +TER +ATOM 3107 C TOL 312 13.207 26.690 0.804 1.00 0.00 +ATOM 3108 C1 TOL 312 13.115 28.061 1.045 1.00 0.00 +ATOM 3109 C2 TOL 312 14.428 26.130 0.428 1.00 0.00 +ATOM 3110 C3 TOL 312 12.002 25.824 0.949 1.00 0.00 +ATOM 3111 C4 TOL 312 14.242 28.872 0.909 1.00 0.00 +ATOM 3112 C5 TOL 312 15.556 26.940 0.293 1.00 0.00 +ATOM 3113 C6 TOL 312 15.462 28.311 0.533 1.00 0.00 +ATOM 3114 H TOL 312 12.169 28.511 1.336 1.00 0.00 +ATOM 3115 H1 TOL 312 14.513 25.063 0.236 1.00 0.00 +ATOM 3116 H2 TOL 312 12.278 24.812 1.261 1.00 0.00 +ATOM 3117 H3 TOL 312 11.321 26.220 1.710 1.00 0.00 +ATOM 3118 H4 TOL 312 11.467 25.764 -0.003 1.00 0.00 +ATOM 3119 H5 TOL 312 14.170 29.939 1.095 1.00 0.00 +ATOM 3120 H6 TOL 312 16.506 26.504 -0.001 1.00 0.00 +ATOM 3121 H7 TOL 312 16.340 28.941 0.428 1.00 0.00 +TER +ATOM 3122 C TOL 313 19.390 13.706 17.476 1.00 0.00 +ATOM 3123 C1 TOL 313 20.063 12.799 16.656 1.00 0.00 +ATOM 3124 C2 TOL 313 18.053 13.485 17.808 1.00 0.00 +ATOM 3125 C3 TOL 313 20.100 14.909 17.997 1.00 0.00 +ATOM 3126 C4 TOL 313 19.399 11.673 16.169 1.00 0.00 +ATOM 3127 C5 TOL 313 17.390 12.359 17.321 1.00 0.00 +ATOM 3128 C6 TOL 313 18.063 11.454 16.501 1.00 0.00 +ATOM 3129 H TOL 313 21.104 12.960 16.389 1.00 0.00 +ATOM 3130 H1 TOL 313 17.517 14.185 18.445 1.00 0.00 +ATOM 3131 H2 TOL 313 19.704 15.209 18.973 1.00 0.00 +ATOM 3132 H3 TOL 313 21.169 14.710 18.132 1.00 0.00 +ATOM 3133 H4 TOL 313 19.985 15.744 17.299 1.00 0.00 +ATOM 3134 H5 TOL 313 19.923 10.969 15.530 1.00 0.00 +ATOM 3135 H6 TOL 313 16.349 12.189 17.578 1.00 0.00 +ATOM 3136 H7 TOL 313 17.546 10.577 16.121 1.00 0.00 +TER +ATOM 3137 C TOL 314 26.442 8.156 7.309 1.00 0.00 +ATOM 3138 C1 TOL 314 26.607 9.540 7.367 1.00 0.00 +ATOM 3139 C2 TOL 314 27.558 7.320 7.344 1.00 0.00 +ATOM 3140 C3 TOL 314 25.074 7.572 7.209 1.00 0.00 +ATOM 3141 C4 TOL 314 27.887 10.087 7.460 1.00 0.00 +ATOM 3142 C5 TOL 314 28.838 7.867 7.438 1.00 0.00 +ATOM 3143 C6 TOL 314 29.002 9.250 7.495 1.00 0.00 +ATOM 3144 H TOL 314 25.746 10.203 7.338 1.00 0.00 +ATOM 3145 H1 TOL 314 27.443 6.240 7.298 1.00 0.00 +ATOM 3146 H2 TOL 314 25.028 6.590 7.692 1.00 0.00 +ATOM 3147 H3 TOL 314 24.335 8.209 7.707 1.00 0.00 +ATOM 3148 H4 TOL 314 24.789 7.460 6.159 1.00 0.00 +ATOM 3149 H5 TOL 314 28.015 11.165 7.504 1.00 0.00 +ATOM 3150 H6 TOL 314 29.706 7.215 7.464 1.00 0.00 +ATOM 3151 H7 TOL 314 29.998 9.676 7.568 1.00 0.00 +TER +ATOM 3152 C TOL 315 5.593 9.658 27.657 1.00 0.00 +ATOM 3153 C1 TOL 315 6.093 9.235 28.889 1.00 0.00 +ATOM 3154 C2 TOL 315 6.202 9.235 26.475 1.00 0.00 +ATOM 3155 C3 TOL 315 4.408 10.562 27.603 1.00 0.00 +ATOM 3156 C4 TOL 315 7.201 8.389 28.939 1.00 0.00 +ATOM 3157 C5 TOL 315 7.310 8.389 26.525 1.00 0.00 +ATOM 3158 C6 TOL 315 7.809 7.966 27.757 1.00 0.00 +ATOM 3159 H TOL 315 5.629 9.559 29.817 1.00 0.00 +ATOM 3160 H1 TOL 315 5.823 9.559 25.509 1.00 0.00 +ATOM 3161 H2 TOL 315 3.820 10.389 26.696 1.00 0.00 +ATOM 3162 H3 TOL 315 3.742 10.390 28.455 1.00 0.00 +ATOM 3163 H4 TOL 315 4.733 11.607 27.618 1.00 0.00 +ATOM 3164 H5 TOL 315 7.591 8.061 29.897 1.00 0.00 +ATOM 3165 H6 TOL 315 7.784 8.060 25.606 1.00 0.00 +ATOM 3166 H7 TOL 315 8.672 7.308 27.796 1.00 0.00 +TER +ATOM 3167 C TOL 316 10.304 14.372 25.656 1.00 0.00 +ATOM 3168 C1 TOL 316 10.747 13.118 25.237 1.00 0.00 +ATOM 3169 C2 TOL 316 11.141 15.188 26.418 1.00 0.00 +ATOM 3170 C3 TOL 316 8.936 14.841 25.291 1.00 0.00 +ATOM 3171 C4 TOL 316 12.027 12.680 25.578 1.00 0.00 +ATOM 3172 C5 TOL 316 12.420 14.750 26.760 1.00 0.00 +ATOM 3173 C6 TOL 316 12.863 13.496 26.340 1.00 0.00 +ATOM 3174 H TOL 316 10.104 12.472 24.644 1.00 0.00 +ATOM 3175 H1 TOL 316 10.807 16.167 26.753 1.00 0.00 +ATOM 3176 H2 TOL 316 8.906 15.931 25.191 1.00 0.00 +ATOM 3177 H3 TOL 316 8.619 14.421 24.331 1.00 0.00 +ATOM 3178 H4 TOL 316 8.219 14.538 26.060 1.00 0.00 +ATOM 3179 H5 TOL 316 12.372 11.703 25.253 1.00 0.00 +ATOM 3180 H6 TOL 316 13.071 15.384 27.354 1.00 0.00 +ATOM 3181 H7 TOL 316 13.859 13.155 26.606 1.00 0.00 +TER +ATOM 3182 C TOL 317 26.624 28.359 20.239 1.00 0.00 +ATOM 3183 C1 TOL 317 26.598 27.180 20.986 1.00 0.00 +ATOM 3184 C2 TOL 317 25.429 28.968 19.856 1.00 0.00 +ATOM 3185 C3 TOL 317 27.929 28.966 19.851 1.00 0.00 +ATOM 3186 C4 TOL 317 25.377 26.612 21.349 1.00 0.00 +ATOM 3187 C5 TOL 317 24.208 28.399 20.219 1.00 0.00 +ATOM 3188 C6 TOL 317 24.182 27.221 20.966 1.00 0.00 +ATOM 3189 H TOL 317 27.522 26.695 21.289 1.00 0.00 +ATOM 3190 H1 TOL 317 25.436 29.885 19.273 1.00 0.00 +ATOM 3191 H2 TOL 317 27.850 30.056 19.774 1.00 0.00 +ATOM 3192 H3 TOL 317 28.702 28.752 20.596 1.00 0.00 +ATOM 3193 H4 TOL 317 28.255 28.569 18.885 1.00 0.00 +ATOM 3194 H5 TOL 317 25.356 25.694 21.929 1.00 0.00 +ATOM 3195 H6 TOL 317 23.278 28.873 19.921 1.00 0.00 +ATOM 3196 H7 TOL 317 23.232 26.779 21.249 1.00 0.00 +TER +ATOM 3197 C TOL 318 15.177 18.589 29.318 1.00 0.00 +ATOM 3198 C1 TOL 318 16.400 19.254 29.404 1.00 0.00 +ATOM 3199 C2 TOL 318 13.986 19.297 29.478 1.00 0.00 +ATOM 3200 C3 TOL 318 15.142 17.121 29.055 1.00 0.00 +ATOM 3201 C4 TOL 318 16.432 20.627 29.649 1.00 0.00 +ATOM 3202 C5 TOL 318 14.018 20.670 29.724 1.00 0.00 +ATOM 3203 C6 TOL 318 15.241 21.334 29.809 1.00 0.00 +ATOM 3204 H TOL 318 17.335 18.713 29.283 1.00 0.00 +ATOM 3205 H1 TOL 318 13.026 18.790 29.415 1.00 0.00 +ATOM 3206 H2 TOL 318 14.240 16.840 28.503 1.00 0.00 +ATOM 3207 H3 TOL 318 16.000 16.808 28.450 1.00 0.00 +ATOM 3208 H4 TOL 318 15.162 16.571 30.001 1.00 0.00 +ATOM 3209 H5 TOL 318 17.384 21.144 29.717 1.00 0.00 +ATOM 3210 H6 TOL 318 13.091 21.221 29.849 1.00 0.00 +ATOM 3211 H7 TOL 318 15.266 22.403 30.000 1.00 0.00 +TER +ATOM 3212 C TOL 319 6.855 0.385 19.447 1.00 0.00 +ATOM 3213 C1 TOL 319 5.642 0.267 18.769 1.00 0.00 +ATOM 3214 C2 TOL 319 6.879 0.364 20.842 1.00 0.00 +ATOM 3215 C3 TOL 319 8.126 0.533 18.682 1.00 0.00 +ATOM 3216 C4 TOL 319 4.453 0.128 19.485 1.00 0.00 +ATOM 3217 C5 TOL 319 5.690 0.226 21.558 1.00 0.00 +ATOM 3218 C6 TOL 319 4.477 0.108 20.879 1.00 0.00 +ATOM 3219 H TOL 319 5.610 0.283 17.682 1.00 0.00 +ATOM 3220 H1 TOL 319 7.817 0.457 21.382 1.00 0.00 +ATOM 3221 H2 TOL 319 8.969 0.093 19.226 1.00 0.00 +ATOM 3222 H3 TOL 319 8.067 0.023 17.715 1.00 0.00 +ATOM 3223 H4 TOL 319 8.337 1.592 18.506 1.00 0.00 +ATOM 3224 H5 TOL 319 3.509 0.038 18.957 1.00 0.00 +ATOM 3225 H6 TOL 319 5.708 0.211 22.643 1.00 0.00 +ATOM 3226 H7 TOL 319 3.551 0.000 21.436 1.00 0.00 +TER +ATOM 3227 C TOL 320 1.783 15.618 9.132 1.00 0.00 +ATOM 3228 C1 TOL 320 3.132 15.952 9.250 1.00 0.00 +ATOM 3229 C2 TOL 320 1.335 14.910 8.016 1.00 0.00 +ATOM 3230 C3 TOL 320 0.820 16.016 10.199 1.00 0.00 +ATOM 3231 C4 TOL 320 4.033 15.579 8.252 1.00 0.00 +ATOM 3232 C5 TOL 320 2.236 14.538 7.019 1.00 0.00 +ATOM 3233 C6 TOL 320 3.585 14.872 7.137 1.00 0.00 +ATOM 3234 H TOL 320 3.494 16.505 10.114 1.00 0.00 +ATOM 3235 H1 TOL 320 0.286 14.646 7.912 1.00 0.00 +ATOM 3236 H2 TOL 320 -0.001 15.296 10.279 1.00 0.00 +ATOM 3237 H3 TOL 320 1.309 16.056 11.178 1.00 0.00 +ATOM 3238 H4 TOL 320 0.401 17.003 9.976 1.00 0.00 +ATOM 3239 H5 TOL 320 5.083 15.840 8.343 1.00 0.00 +ATOM 3240 H6 TOL 320 1.887 13.988 6.150 1.00 0.00 +ATOM 3241 H7 TOL 320 4.286 14.582 6.360 1.00 0.00 +TER +ATOM 3242 C TOL 321 11.502 28.505 26.833 1.00 0.00 +ATOM 3243 C1 TOL 321 12.756 28.356 26.242 1.00 0.00 +ATOM 3244 C2 TOL 321 11.269 27.997 28.112 1.00 0.00 +ATOM 3245 C3 TOL 321 10.410 29.207 26.099 1.00 0.00 +ATOM 3246 C4 TOL 321 13.778 27.699 26.928 1.00 0.00 +ATOM 3247 C5 TOL 321 12.290 27.341 28.798 1.00 0.00 +ATOM 3248 C6 TOL 321 13.544 27.191 28.206 1.00 0.00 +ATOM 3249 H TOL 321 12.950 28.745 25.245 1.00 0.00 +ATOM 3250 H1 TOL 321 10.295 28.106 28.583 1.00 0.00 +ATOM 3251 H2 TOL 321 9.730 29.713 26.793 1.00 0.00 +ATOM 3252 H3 TOL 321 10.814 29.973 25.429 1.00 0.00 +ATOM 3253 H4 TOL 321 9.836 28.490 25.505 1.00 0.00 +ATOM 3254 H5 TOL 321 14.754 27.582 26.468 1.00 0.00 +ATOM 3255 H6 TOL 321 12.109 26.945 29.793 1.00 0.00 +ATOM 3256 H7 TOL 321 14.339 26.680 28.741 1.00 0.00 +TER +ATOM 3257 C TOL 322 11.729 24.563 10.630 1.00 0.00 +ATOM 3258 C1 TOL 322 11.491 25.849 11.114 1.00 0.00 +ATOM 3259 C2 TOL 322 10.693 23.836 10.042 1.00 0.00 +ATOM 3260 C3 TOL 322 13.091 23.965 10.740 1.00 0.00 +ATOM 3261 C4 TOL 322 10.217 26.409 11.012 1.00 0.00 +ATOM 3262 C5 TOL 322 9.420 24.396 9.939 1.00 0.00 +ATOM 3263 C6 TOL 322 9.182 25.682 10.424 1.00 0.00 +ATOM 3264 H TOL 322 12.289 26.425 11.576 1.00 0.00 +ATOM 3265 H1 TOL 322 10.866 22.833 9.662 1.00 0.00 +ATOM 3266 H2 TOL 322 13.285 23.271 9.916 1.00 0.00 +ATOM 3267 H3 TOL 322 13.866 24.738 10.698 1.00 0.00 +ATOM 3268 H4 TOL 322 13.187 23.423 11.685 1.00 0.00 +ATOM 3269 H5 TOL 322 10.031 27.409 11.390 1.00 0.00 +ATOM 3270 H6 TOL 322 8.613 23.830 9.483 1.00 0.00 +ATOM 3271 H7 TOL 322 8.190 26.117 10.344 1.00 0.00 +TER +ATOM 3272 C TOL 323 7.610 13.447 1.839 1.00 0.00 +ATOM 3273 C1 TOL 323 7.830 14.520 0.976 1.00 0.00 +ATOM 3274 C2 TOL 323 7.032 13.666 3.090 1.00 0.00 +ATOM 3275 C3 TOL 323 7.993 12.066 1.426 1.00 0.00 +ATOM 3276 C4 TOL 323 7.472 15.812 1.363 1.00 0.00 +ATOM 3277 C5 TOL 323 6.674 14.957 3.477 1.00 0.00 +ATOM 3278 C6 TOL 323 6.894 16.030 2.613 1.00 0.00 +ATOM 3279 H TOL 323 8.281 14.363 -0.001 1.00 0.00 +ATOM 3280 H1 TOL 323 6.858 12.838 3.773 1.00 0.00 +ATOM 3281 H2 TOL 323 7.334 11.320 1.881 1.00 0.00 +ATOM 3282 H3 TOL 323 7.916 11.944 0.340 1.00 0.00 +ATOM 3283 H4 TOL 323 9.023 11.856 1.729 1.00 0.00 +ATOM 3284 H5 TOL 323 7.644 16.647 0.691 1.00 0.00 +ATOM 3285 H6 TOL 323 6.225 15.127 4.451 1.00 0.00 +ATOM 3286 H7 TOL 323 6.615 17.035 2.915 1.00 0.00 +TER +ATOM 3287 C TOL 324 26.411 24.659 28.658 1.00 0.00 +ATOM 3288 C1 TOL 324 26.755 23.465 29.292 1.00 0.00 +ATOM 3289 C2 TOL 324 27.296 25.247 27.753 1.00 0.00 +ATOM 3290 C3 TOL 324 25.100 25.306 28.947 1.00 0.00 +ATOM 3291 C4 TOL 324 27.982 22.859 29.022 1.00 0.00 +ATOM 3292 C5 TOL 324 28.523 24.642 27.483 1.00 0.00 +ATOM 3293 C6 TOL 324 28.866 23.448 28.118 1.00 0.00 +ATOM 3294 H TOL 324 26.076 22.998 30.001 1.00 0.00 +ATOM 3295 H1 TOL 324 27.041 26.178 27.254 1.00 0.00 +ATOM 3296 H2 TOL 324 24.732 25.859 28.076 1.00 0.00 +ATOM 3297 H3 TOL 324 24.338 24.560 29.199 1.00 0.00 +ATOM 3298 H4 TOL 324 25.201 26.001 29.786 1.00 0.00 +ATOM 3299 H5 TOL 324 28.250 21.931 29.516 1.00 0.00 +ATOM 3300 H6 TOL 324 29.212 25.100 26.780 1.00 0.00 +ATOM 3301 H7 TOL 324 29.821 22.976 27.907 1.00 0.00 +TER +ATOM 3302 C TOL 325 18.273 17.151 6.528 1.00 0.00 +ATOM 3303 C1 TOL 325 18.672 17.878 5.406 1.00 0.00 +ATOM 3304 C2 TOL 325 19.231 16.591 7.372 1.00 0.00 +ATOM 3305 C3 TOL 325 16.822 16.973 6.824 1.00 0.00 +ATOM 3306 C4 TOL 325 20.029 18.045 5.129 1.00 0.00 +ATOM 3307 C5 TOL 325 20.588 16.757 7.095 1.00 0.00 +ATOM 3308 C6 TOL 325 20.987 17.484 5.974 1.00 0.00 +ATOM 3309 H TOL 325 17.935 18.319 4.739 1.00 0.00 +ATOM 3310 H1 TOL 325 18.933 16.020 8.248 1.00 0.00 +ATOM 3311 H2 TOL 325 16.646 16.891 7.901 1.00 0.00 +ATOM 3312 H3 TOL 325 16.238 17.829 6.468 1.00 0.00 +ATOM 3313 H4 TOL 325 16.448 16.068 6.337 1.00 0.00 +ATOM 3314 H5 TOL 325 20.340 18.610 4.256 1.00 0.00 +ATOM 3315 H6 TOL 325 21.334 16.320 7.752 1.00 0.00 +ATOM 3316 H7 TOL 325 22.043 17.614 5.758 1.00 0.00 +TER +ATOM 3317 C TOL 326 23.262 17.030 22.982 1.00 0.00 +ATOM 3318 C1 TOL 326 23.757 15.726 22.993 1.00 0.00 +ATOM 3319 C2 TOL 326 23.184 17.756 24.171 1.00 0.00 +ATOM 3320 C3 TOL 326 22.817 17.649 21.701 1.00 0.00 +ATOM 3321 C4 TOL 326 24.173 15.147 24.192 1.00 0.00 +ATOM 3322 C5 TOL 326 23.601 17.177 25.370 1.00 0.00 +ATOM 3323 C6 TOL 326 24.095 15.873 25.380 1.00 0.00 +ATOM 3324 H TOL 326 23.821 15.149 22.074 1.00 0.00 +ATOM 3325 H1 TOL 326 22.799 18.772 24.177 1.00 0.00 +ATOM 3326 H2 TOL 326 22.970 18.733 21.711 1.00 0.00 +ATOM 3327 H3 TOL 326 23.386 17.253 20.853 1.00 0.00 +ATOM 3328 H4 TOL 326 21.755 17.446 21.535 1.00 0.00 +ATOM 3329 H5 TOL 326 24.556 14.132 24.200 1.00 0.00 +ATOM 3330 H6 TOL 326 23.539 17.741 26.296 1.00 0.00 +ATOM 3331 H7 TOL 326 24.419 15.422 26.314 1.00 0.00 +TER +ATOM 3332 C TOL 327 17.257 3.940 16.749 1.00 0.00 +ATOM 3333 C1 TOL 327 16.693 3.000 15.886 1.00 0.00 +ATOM 3334 C2 TOL 327 17.129 5.302 16.476 1.00 0.00 +ATOM 3335 C3 TOL 327 17.995 3.488 17.964 1.00 0.00 +ATOM 3336 C4 TOL 327 16.003 3.422 14.749 1.00 0.00 +ATOM 3337 C5 TOL 327 16.438 5.724 15.340 1.00 0.00 +ATOM 3338 C6 TOL 327 15.875 4.784 14.477 1.00 0.00 +ATOM 3339 H TOL 327 16.788 1.936 16.086 1.00 0.00 +ATOM 3340 H1 TOL 327 17.565 6.044 17.140 1.00 0.00 +ATOM 3341 H2 TOL 327 17.909 4.221 18.773 1.00 0.00 +ATOM 3342 H3 TOL 327 17.592 2.543 18.342 1.00 0.00 +ATOM 3343 H4 TOL 327 19.054 3.348 17.728 1.00 0.00 +ATOM 3344 H5 TOL 327 15.565 2.691 14.077 1.00 0.00 +ATOM 3345 H6 TOL 327 16.340 6.784 15.127 1.00 0.00 +ATOM 3346 H7 TOL 327 15.338 5.113 13.593 1.00 0.00 +TER +ATOM 3347 C TOL 328 23.787 27.932 24.328 1.00 0.00 +ATOM 3348 C1 TOL 328 22.449 28.320 24.253 1.00 0.00 +ATOM 3349 C2 TOL 328 24.201 26.741 23.733 1.00 0.00 +ATOM 3350 C3 TOL 328 24.773 28.791 25.045 1.00 0.00 +ATOM 3351 C4 TOL 328 21.526 27.517 23.582 1.00 0.00 +ATOM 3352 C5 TOL 328 23.279 25.938 23.062 1.00 0.00 +ATOM 3353 C6 TOL 328 21.941 26.326 22.987 1.00 0.00 +ATOM 3354 H TOL 328 22.112 29.245 24.714 1.00 0.00 +ATOM 3355 H1 TOL 328 25.241 26.426 23.786 1.00 0.00 +ATOM 3356 H2 TOL 328 25.771 28.697 24.605 1.00 0.00 +ATOM 3357 H3 TOL 328 24.493 29.848 24.985 1.00 0.00 +ATOM 3358 H4 TOL 328 24.825 28.502 26.099 1.00 0.00 +ATOM 3359 H5 TOL 328 20.485 27.818 23.524 1.00 0.00 +ATOM 3360 H6 TOL 328 23.601 25.010 22.600 1.00 0.00 +ATOM 3361 H7 TOL 328 21.223 25.701 22.465 1.00 0.00 +TER +ATOM 3362 C TOL 329 22.976 20.177 2.226 1.00 0.00 +ATOM 3363 C1 TOL 329 21.994 21.165 2.145 1.00 0.00 +ATOM 3364 C2 TOL 329 22.832 18.991 1.504 1.00 0.00 +ATOM 3365 C3 TOL 329 24.178 20.388 3.082 1.00 0.00 +ATOM 3366 C4 TOL 329 20.870 20.967 1.344 1.00 0.00 +ATOM 3367 C5 TOL 329 21.708 18.794 0.703 1.00 0.00 +ATOM 3368 C6 TOL 329 20.727 19.782 0.623 1.00 0.00 +ATOM 3369 H TOL 329 22.093 22.092 2.704 1.00 0.00 +ATOM 3370 H1 TOL 329 23.589 18.213 1.560 1.00 0.00 +ATOM 3371 H2 TOL 329 25.050 19.866 2.675 1.00 0.00 +ATOM 3372 H3 TOL 329 24.439 21.450 3.142 1.00 0.00 +ATOM 3373 H4 TOL 329 23.988 20.016 4.094 1.00 0.00 +ATOM 3374 H5 TOL 329 20.105 21.735 1.282 1.00 0.00 +ATOM 3375 H6 TOL 329 21.595 17.871 0.143 1.00 0.00 +ATOM 3376 H7 TOL 329 19.851 19.628 -0.001 1.00 0.00 +TER +ATOM 3377 C TOL 330 20.059 12.128 6.239 1.00 0.00 +ATOM 3378 C1 TOL 330 19.709 13.462 6.451 1.00 0.00 +ATOM 3379 C2 TOL 330 19.077 11.138 6.268 1.00 0.00 +ATOM 3380 C3 TOL 330 21.481 11.762 5.981 1.00 0.00 +ATOM 3381 C4 TOL 330 18.379 13.805 6.693 1.00 0.00 +ATOM 3382 C5 TOL 330 17.746 11.481 6.510 1.00 0.00 +ATOM 3383 C6 TOL 330 17.398 12.814 6.722 1.00 0.00 +ATOM 3384 H TOL 330 20.465 14.243 6.433 1.00 0.00 +ATOM 3385 H1 TOL 330 19.336 10.094 6.106 1.00 0.00 +ATOM 3386 H2 TOL 330 21.551 10.879 5.337 1.00 0.00 +ATOM 3387 H3 TOL 330 22.012 12.573 5.472 1.00 0.00 +ATOM 3388 H4 TOL 330 21.990 11.549 6.926 1.00 0.00 +ATOM 3389 H5 TOL 330 18.107 14.843 6.859 1.00 0.00 +ATOM 3390 H6 TOL 330 16.982 10.710 6.533 1.00 0.00 +ATOM 3391 H7 TOL 330 16.362 13.081 6.910 1.00 0.00 +TER +ATOM 3392 C TOL 331 28.160 19.250 1.720 1.00 0.00 +ATOM 3393 C1 TOL 331 29.117 19.197 2.735 1.00 0.00 +ATOM 3394 C2 TOL 331 27.342 18.147 1.475 1.00 0.00 +ATOM 3395 C3 TOL 331 28.013 20.485 0.899 1.00 0.00 +ATOM 3396 C4 TOL 331 29.255 18.041 3.503 1.00 0.00 +ATOM 3397 C5 TOL 331 27.481 16.991 2.244 1.00 0.00 +ATOM 3398 C6 TOL 331 28.437 16.938 3.258 1.00 0.00 +ATOM 3399 H TOL 331 29.762 20.049 2.934 1.00 0.00 +ATOM 3400 H1 TOL 331 26.594 18.175 0.687 1.00 0.00 +ATOM 3401 H2 TOL 331 26.979 20.613 0.560 1.00 0.00 +ATOM 3402 H3 TOL 331 28.274 21.378 1.477 1.00 0.00 +ATOM 3403 H4 TOL 331 28.665 20.433 0.022 1.00 0.00 +ATOM 3404 H5 TOL 331 30.000 17.999 4.292 1.00 0.00 +ATOM 3405 H6 TOL 331 26.845 16.132 2.053 1.00 0.00 +ATOM 3406 H7 TOL 331 28.545 16.039 3.856 1.00 0.00 +TER +ATOM 3407 C TOL 332 16.841 25.306 13.766 1.00 0.00 +ATOM 3408 C1 TOL 332 17.184 24.797 12.513 1.00 0.00 +ATOM 3409 C2 TOL 332 15.764 24.762 14.468 1.00 0.00 +ATOM 3410 C3 TOL 332 17.624 26.430 14.355 1.00 0.00 +ATOM 3411 C4 TOL 332 16.451 23.746 11.962 1.00 0.00 +ATOM 3412 C5 TOL 332 15.032 23.711 13.916 1.00 0.00 +ATOM 3413 C6 TOL 332 15.375 23.203 12.664 1.00 0.00 +ATOM 3414 H TOL 332 18.019 25.213 11.955 1.00 0.00 +ATOM 3415 H1 TOL 332 15.485 25.151 15.444 1.00 0.00 +ATOM 3416 H2 TOL 332 17.633 26.375 15.448 1.00 0.00 +ATOM 3417 H3 TOL 332 18.667 26.401 14.023 1.00 0.00 +ATOM 3418 H4 TOL 332 17.188 27.388 14.056 1.00 0.00 +ATOM 3419 H5 TOL 332 16.718 23.351 10.987 1.00 0.00 +ATOM 3420 H6 TOL 332 14.193 23.289 14.462 1.00 0.00 +ATOM 3421 H7 TOL 332 14.805 22.384 12.235 1.00 0.00 +TER +ATOM 3422 C TOL 333 7.935 17.470 16.596 1.00 0.00 +ATOM 3423 C1 TOL 333 6.808 16.653 16.686 1.00 0.00 +ATOM 3424 C2 TOL 333 7.828 18.836 16.857 1.00 0.00 +ATOM 3425 C3 TOL 333 9.254 16.883 16.222 1.00 0.00 +ATOM 3426 C4 TOL 333 5.574 17.202 17.036 1.00 0.00 +ATOM 3427 C5 TOL 333 6.594 19.385 17.208 1.00 0.00 +ATOM 3428 C6 TOL 333 5.468 18.568 17.297 1.00 0.00 +ATOM 3429 H TOL 333 6.878 15.587 16.483 1.00 0.00 +ATOM 3430 H1 TOL 333 8.698 19.484 16.789 1.00 0.00 +ATOM 3431 H2 TOL 333 10.078 17.435 16.685 1.00 0.00 +ATOM 3432 H3 TOL 333 9.334 15.844 16.559 1.00 0.00 +ATOM 3433 H4 TOL 333 9.381 16.909 15.135 1.00 0.00 +ATOM 3434 H5 TOL 333 4.697 16.566 17.105 1.00 0.00 +ATOM 3435 H6 TOL 333 6.511 20.448 17.410 1.00 0.00 +ATOM 3436 H7 TOL 333 4.508 18.995 17.570 1.00 0.00 +TER +ATOM 3437 C TOL 334 26.569 8.807 20.986 1.00 0.00 +ATOM 3438 C1 TOL 334 25.826 7.633 20.861 1.00 0.00 +ATOM 3439 C2 TOL 334 27.960 8.765 20.892 1.00 0.00 +ATOM 3440 C3 TOL 334 25.876 10.107 21.220 1.00 0.00 +ATOM 3441 C4 TOL 334 26.474 6.417 20.643 1.00 0.00 +ATOM 3442 C5 TOL 334 28.608 7.549 20.674 1.00 0.00 +ATOM 3443 C6 TOL 334 27.865 6.376 20.549 1.00 0.00 +ATOM 3444 H TOL 334 24.742 7.652 20.934 1.00 0.00 +ATOM 3445 H1 TOL 334 28.551 9.672 20.990 1.00 0.00 +ATOM 3446 H2 TOL 334 26.438 10.938 20.781 1.00 0.00 +ATOM 3447 H3 TOL 334 24.883 10.113 20.759 1.00 0.00 +ATOM 3448 H4 TOL 334 25.766 10.285 22.293 1.00 0.00 +ATOM 3449 H5 TOL 334 25.896 5.503 20.546 1.00 0.00 +ATOM 3450 H6 TOL 334 29.691 7.516 20.602 1.00 0.00 +ATOM 3451 H7 TOL 334 28.370 5.429 20.379 1.00 0.00 +TER +ATOM 3452 C TOL 335 3.832 3.207 16.583 1.00 0.00 +ATOM 3453 C1 TOL 335 3.287 1.957 16.288 1.00 0.00 +ATOM 3454 C2 TOL 335 2.997 4.316 16.723 1.00 0.00 +ATOM 3455 C3 TOL 335 5.306 3.358 16.749 1.00 0.00 +ATOM 3456 C4 TOL 335 1.908 1.816 16.133 1.00 0.00 +ATOM 3457 C5 TOL 335 1.617 4.175 16.568 1.00 0.00 +ATOM 3458 C6 TOL 335 1.074 2.925 16.273 1.00 0.00 +ATOM 3459 H TOL 335 3.927 1.086 16.174 1.00 0.00 +ATOM 3460 H1 TOL 335 3.409 5.296 16.951 1.00 0.00 +ATOM 3461 H2 TOL 335 5.544 4.158 17.457 1.00 0.00 +ATOM 3462 H3 TOL 335 5.756 2.439 17.139 1.00 0.00 +ATOM 3463 H4 TOL 335 5.769 3.593 15.786 1.00 0.00 +ATOM 3464 H5 TOL 335 1.484 0.843 15.902 1.00 0.00 +ATOM 3465 H6 TOL 335 0.968 5.037 16.676 1.00 0.00 +ATOM 3466 H7 TOL 335 0.000 2.815 16.153 1.00 0.00 +TER +ATOM 3467 C TOL 336 26.180 21.169 28.065 1.00 0.00 +ATOM 3468 C1 TOL 336 27.372 20.485 27.823 1.00 0.00 +ATOM 3469 C2 TOL 336 25.933 22.384 27.425 1.00 0.00 +ATOM 3470 C3 TOL 336 25.172 20.602 29.005 1.00 0.00 +ATOM 3471 C4 TOL 336 28.316 21.016 26.943 1.00 0.00 +ATOM 3472 C5 TOL 336 26.876 22.915 26.545 1.00 0.00 +ATOM 3473 C6 TOL 336 28.067 22.230 26.305 1.00 0.00 +ATOM 3474 H TOL 336 27.578 19.539 28.317 1.00 0.00 +ATOM 3475 H1 TOL 336 25.009 22.928 27.606 1.00 0.00 +ATOM 3476 H2 TOL 336 24.156 20.891 28.717 1.00 0.00 +ATOM 3477 H3 TOL 336 25.206 19.507 29.008 1.00 0.00 +ATOM 3478 H4 TOL 336 25.364 20.960 30.021 1.00 0.00 +ATOM 3479 H5 TOL 336 29.243 20.484 26.756 1.00 0.00 +ATOM 3480 H6 TOL 336 26.684 23.861 26.049 1.00 0.00 +ATOM 3481 H7 TOL 336 28.802 22.643 25.620 1.00 0.00 +TER +ATOM 3482 C TOL 337 19.098 19.797 10.899 1.00 0.00 +ATOM 3483 C1 TOL 337 18.195 20.861 10.921 1.00 0.00 +ATOM 3484 C2 TOL 337 18.632 18.486 11.004 1.00 0.00 +ATOM 3485 C3 TOL 337 20.559 20.061 10.764 1.00 0.00 +ATOM 3486 C4 TOL 337 16.828 20.614 11.048 1.00 0.00 +ATOM 3487 C5 TOL 337 17.265 18.239 11.131 1.00 0.00 +ATOM 3488 C6 TOL 337 16.363 19.303 11.153 1.00 0.00 +ATOM 3489 H TOL 337 18.546 21.887 10.842 1.00 0.00 +ATOM 3490 H1 TOL 337 19.325 17.648 10.990 1.00 0.00 +ATOM 3491 H2 TOL 337 21.062 19.240 10.243 1.00 0.00 +ATOM 3492 H3 TOL 337 20.744 20.971 10.183 1.00 0.00 +ATOM 3493 H4 TOL 337 21.012 20.179 11.753 1.00 0.00 +ATOM 3494 H5 TOL 337 16.126 21.442 11.066 1.00 0.00 +ATOM 3495 H6 TOL 337 16.902 17.219 11.214 1.00 0.00 +ATOM 3496 H7 TOL 337 15.299 19.111 11.252 1.00 0.00 +TER +ATOM 3497 C TOL 338 14.901 22.587 2.429 1.00 0.00 +ATOM 3498 C1 TOL 338 14.708 21.731 3.514 1.00 0.00 +ATOM 3499 C2 TOL 338 14.242 22.344 1.224 1.00 0.00 +ATOM 3500 C3 TOL 338 15.811 23.760 2.559 1.00 0.00 +ATOM 3501 C4 TOL 338 13.856 20.632 3.393 1.00 0.00 +ATOM 3502 C5 TOL 338 13.390 21.246 1.103 1.00 0.00 +ATOM 3503 C6 TOL 338 13.198 20.390 2.188 1.00 0.00 +ATOM 3504 H TOL 338 15.217 21.908 4.458 1.00 0.00 +ATOM 3505 H1 TOL 338 14.386 23.002 0.371 1.00 0.00 +ATOM 3506 H2 TOL 338 15.485 24.586 1.917 1.00 0.00 +ATOM 3507 H3 TOL 338 15.825 24.138 3.586 1.00 0.00 +ATOM 3508 H4 TOL 338 16.830 23.478 2.276 1.00 0.00 +ATOM 3509 H5 TOL 338 13.706 19.966 4.237 1.00 0.00 +ATOM 3510 H6 TOL 338 12.878 21.056 0.165 1.00 0.00 +ATOM 3511 H7 TOL 338 12.535 19.535 2.093 1.00 0.00 +TER +ATOM 3512 C TOL 339 19.791 12.025 11.360 1.00 0.00 +ATOM 3513 C1 TOL 339 19.160 13.261 11.503 1.00 0.00 +ATOM 3514 C2 TOL 339 20.664 11.808 10.293 1.00 0.00 +ATOM 3515 C3 TOL 339 19.533 10.937 12.346 1.00 0.00 +ATOM 3516 C4 TOL 339 19.402 14.279 10.580 1.00 0.00 +ATOM 3517 C5 TOL 339 20.906 12.826 9.371 1.00 0.00 +ATOM 3518 C6 TOL 339 20.275 14.061 9.514 1.00 0.00 +ATOM 3519 H TOL 339 18.477 13.443 12.328 1.00 0.00 +ATOM 3520 H1 TOL 339 21.161 10.849 10.170 1.00 0.00 +ATOM 3521 H2 TOL 339 20.408 10.288 12.456 1.00 0.00 +ATOM 3522 H3 TOL 339 19.311 11.347 13.337 1.00 0.00 +ATOM 3523 H4 TOL 339 18.684 10.329 12.020 1.00 0.00 +ATOM 3524 H5 TOL 339 18.910 15.240 10.691 1.00 0.00 +ATOM 3525 H6 TOL 339 21.584 12.656 8.540 1.00 0.00 +ATOM 3526 H7 TOL 339 20.463 14.853 8.796 1.00 0.00 +TER +ATOM 3527 C TOL 340 19.734 18.442 23.641 1.00 0.00 +ATOM 3528 C1 TOL 340 20.001 17.202 23.060 1.00 0.00 +ATOM 3529 C2 TOL 340 19.979 18.641 25.000 1.00 0.00 +ATOM 3530 C3 TOL 340 19.188 19.553 22.811 1.00 0.00 +ATOM 3531 C4 TOL 340 20.512 16.162 23.837 1.00 0.00 +ATOM 3532 C5 TOL 340 20.490 17.601 25.777 1.00 0.00 +ATOM 3533 C6 TOL 340 20.757 16.362 25.195 1.00 0.00 +ATOM 3534 H TOL 340 19.813 17.033 22.002 1.00 0.00 +ATOM 3535 H1 TOL 340 19.773 19.602 25.466 1.00 0.00 +ATOM 3536 H2 TOL 340 19.517 20.527 23.188 1.00 0.00 +ATOM 3537 H3 TOL 340 19.532 19.477 21.774 1.00 0.00 +ATOM 3538 H4 TOL 340 18.094 19.525 22.819 1.00 0.00 +ATOM 3539 H5 TOL 340 20.719 15.197 23.384 1.00 0.00 +ATOM 3540 H6 TOL 340 20.680 17.756 26.835 1.00 0.00 +ATOM 3541 H7 TOL 340 21.155 15.553 25.800 1.00 0.00 +TER +ATOM 3542 C TOL 341 10.438 18.736 1.828 1.00 0.00 +ATOM 3543 C1 TOL 341 11.111 18.190 2.921 1.00 0.00 +ATOM 3544 C2 TOL 341 9.890 17.896 0.857 1.00 0.00 +ATOM 3545 C3 TOL 341 10.305 20.215 1.696 1.00 0.00 +ATOM 3546 C4 TOL 341 11.236 16.806 3.044 1.00 0.00 +ATOM 3547 C5 TOL 341 10.015 16.512 0.980 1.00 0.00 +ATOM 3548 C6 TOL 341 10.688 15.968 2.074 1.00 0.00 +ATOM 3549 H TOL 341 11.545 18.833 3.683 1.00 0.00 +ATOM 3550 H1 TOL 341 9.365 18.309 0.000 1.00 0.00 +ATOM 3551 H2 TOL 341 9.380 20.483 1.175 1.00 0.00 +ATOM 3552 H3 TOL 341 10.271 20.697 2.679 1.00 0.00 +ATOM 3553 H4 TOL 341 11.153 20.620 1.136 1.00 0.00 +ATOM 3554 H5 TOL 341 11.761 16.382 3.895 1.00 0.00 +ATOM 3555 H6 TOL 341 9.589 15.859 0.225 1.00 0.00 +ATOM 3556 H7 TOL 341 10.785 14.890 2.170 1.00 0.00 +TER +ATOM 3557 C TOL 342 1.869 27.707 6.957 1.00 0.00 +ATOM 3558 C1 TOL 342 2.915 27.732 7.879 1.00 0.00 +ATOM 3559 C2 TOL 342 0.820 26.802 7.117 1.00 0.00 +ATOM 3560 C3 TOL 342 1.872 28.647 5.799 1.00 0.00 +ATOM 3561 C4 TOL 342 2.912 26.853 8.962 1.00 0.00 +ATOM 3562 C5 TOL 342 0.816 25.922 8.200 1.00 0.00 +ATOM 3563 C6 TOL 342 1.863 25.948 9.122 1.00 0.00 +ATOM 3564 H TOL 342 3.739 28.432 7.764 1.00 0.00 +ATOM 3565 H1 TOL 342 0.000 26.771 6.404 1.00 0.00 +ATOM 3566 H2 TOL 342 0.852 28.907 5.498 1.00 0.00 +ATOM 3567 H3 TOL 342 2.380 29.584 6.053 1.00 0.00 +ATOM 3568 H4 TOL 342 2.385 28.191 4.947 1.00 0.00 +ATOM 3569 H5 TOL 342 3.726 26.872 9.679 1.00 0.00 +ATOM 3570 H6 TOL 342 0.000 25.217 8.325 1.00 0.00 +ATOM 3571 H7 TOL 342 1.860 25.263 9.965 1.00 0.00 +TER +ATOM 3572 C TOL 343 6.846 23.725 6.118 1.00 0.00 +ATOM 3573 C1 TOL 343 7.034 24.792 6.998 1.00 0.00 +ATOM 3574 C2 TOL 343 6.086 23.902 4.961 1.00 0.00 +ATOM 3575 C3 TOL 343 7.457 22.398 6.414 1.00 0.00 +ATOM 3576 C4 TOL 343 6.462 26.034 6.721 1.00 0.00 +ATOM 3577 C5 TOL 343 5.515 25.144 4.684 1.00 0.00 +ATOM 3578 C6 TOL 343 5.703 26.210 5.564 1.00 0.00 +ATOM 3579 H TOL 343 7.622 24.667 7.903 1.00 0.00 +ATOM 3580 H1 TOL 343 5.931 23.079 4.268 1.00 0.00 +ATOM 3581 H2 TOL 343 7.700 21.861 5.491 1.00 0.00 +ATOM 3582 H3 TOL 343 8.390 22.509 6.976 1.00 0.00 +ATOM 3583 H4 TOL 343 6.764 21.789 7.002 1.00 0.00 +ATOM 3584 H5 TOL 343 6.608 26.863 7.406 1.00 0.00 +ATOM 3585 H6 TOL 343 4.923 25.281 3.784 1.00 0.00 +ATOM 3586 H7 TOL 343 5.258 27.177 5.349 1.00 0.00 +TER +ATOM 3587 C TOL 344 27.927 26.601 14.152 1.00 0.00 +ATOM 3588 C1 TOL 344 28.933 26.857 13.219 1.00 0.00 +ATOM 3589 C2 TOL 344 26.960 27.571 14.418 1.00 0.00 +ATOM 3590 C3 TOL 344 27.887 25.292 14.865 1.00 0.00 +ATOM 3591 C4 TOL 344 28.971 28.081 12.552 1.00 0.00 +ATOM 3592 C5 TOL 344 26.998 28.795 13.751 1.00 0.00 +ATOM 3593 C6 TOL 344 28.003 29.050 12.819 1.00 0.00 +ATOM 3594 H TOL 344 29.693 26.110 13.005 1.00 0.00 +ATOM 3595 H1 TOL 344 26.173 27.384 15.144 1.00 0.00 +ATOM 3596 H2 TOL 344 26.859 25.010 15.115 1.00 0.00 +ATOM 3597 H3 TOL 344 28.297 24.490 14.242 1.00 0.00 +ATOM 3598 H4 TOL 344 28.470 25.350 15.789 1.00 0.00 +ATOM 3599 H5 TOL 344 29.753 28.281 11.827 1.00 0.00 +ATOM 3600 H6 TOL 344 26.246 29.550 13.959 1.00 0.00 +ATOM 3601 H7 TOL 344 28.033 30.004 12.299 1.00 0.00 +TER +ATOM 3602 C TOL 345 1.900 1.196 27.880 1.00 0.00 +ATOM 3603 C1 TOL 345 3.142 0.671 27.521 1.00 0.00 +ATOM 3604 C2 TOL 345 0.970 1.524 26.893 1.00 0.00 +ATOM 3605 C3 TOL 345 1.567 1.407 29.318 1.00 0.00 +ATOM 3606 C4 TOL 345 3.454 0.474 26.176 1.00 0.00 +ATOM 3607 C5 TOL 345 1.282 1.326 25.548 1.00 0.00 +ATOM 3608 C6 TOL 345 2.524 0.802 25.189 1.00 0.00 +ATOM 3609 H TOL 345 3.876 0.414 28.280 1.00 0.00 +ATOM 3610 H1 TOL 345 0.000 1.935 27.159 1.00 0.00 +ATOM 3611 H2 TOL 345 0.492 1.294 29.495 1.00 0.00 +ATOM 3612 H3 TOL 345 2.076 0.673 29.953 1.00 0.00 +ATOM 3613 H4 TOL 345 1.871 2.410 29.630 1.00 0.00 +ATOM 3614 H5 TOL 345 4.420 0.067 25.896 1.00 0.00 +ATOM 3615 H6 TOL 345 0.559 1.582 24.779 1.00 0.00 +ATOM 3616 H7 TOL 345 2.766 0.648 24.142 1.00 0.00 +TER +ATOM 3617 C TOL 346 12.215 1.479 24.490 1.00 0.00 +ATOM 3618 C1 TOL 346 13.347 1.526 23.677 1.00 0.00 +ATOM 3619 C2 TOL 346 12.322 1.769 25.851 1.00 0.00 +ATOM 3620 C3 TOL 346 10.891 1.119 23.907 1.00 0.00 +ATOM 3621 C4 TOL 346 14.586 1.863 24.223 1.00 0.00 +ATOM 3622 C5 TOL 346 13.561 2.106 26.397 1.00 0.00 +ATOM 3623 C6 TOL 346 14.692 2.152 25.583 1.00 0.00 +ATOM 3624 H TOL 346 13.277 1.300 22.616 1.00 0.00 +ATOM 3625 H1 TOL 346 11.448 1.734 26.496 1.00 0.00 +ATOM 3626 H2 TOL 346 10.075 1.612 24.445 1.00 0.00 +ATOM 3627 H3 TOL 346 10.822 1.433 22.860 1.00 0.00 +ATOM 3628 H4 TOL 346 10.741 0.036 23.957 1.00 0.00 +ATOM 3629 H5 TOL 346 15.467 1.898 23.590 1.00 0.00 +ATOM 3630 H6 TOL 346 13.644 2.330 27.456 1.00 0.00 +ATOM 3631 H7 TOL 346 15.656 2.415 26.008 1.00 0.00 +TER +ATOM 3632 C TOL 347 21.679 17.857 28.564 1.00 0.00 +ATOM 3633 C1 TOL 347 22.399 16.669 28.689 1.00 0.00 +ATOM 3634 C2 TOL 347 20.341 17.905 28.958 1.00 0.00 +ATOM 3635 C3 TOL 347 22.338 19.074 28.010 1.00 0.00 +ATOM 3636 C4 TOL 347 21.783 15.530 29.208 1.00 0.00 +ATOM 3637 C5 TOL 347 19.725 16.766 29.476 1.00 0.00 +ATOM 3638 C6 TOL 347 20.446 15.579 29.601 1.00 0.00 +ATOM 3639 H TOL 347 23.442 16.617 28.385 1.00 0.00 +ATOM 3640 H1 TOL 347 19.768 18.824 28.863 1.00 0.00 +ATOM 3641 H2 TOL 347 21.909 19.985 28.438 1.00 0.00 +ATOM 3642 H3 TOL 347 23.408 19.084 28.242 1.00 0.00 +ATOM 3643 H4 TOL 347 22.215 19.105 26.923 1.00 0.00 +ATOM 3644 H5 TOL 347 22.343 14.605 29.304 1.00 0.00 +ATOM 3645 H6 TOL 347 18.683 16.804 29.781 1.00 0.00 +ATOM 3646 H7 TOL 347 19.965 14.692 30.004 1.00 0.00 +TER +ATOM 3647 C TOL 348 17.687 4.649 23.734 1.00 0.00 +ATOM 3648 C1 TOL 348 17.815 4.021 22.495 1.00 0.00 +ATOM 3649 C2 TOL 348 16.463 5.201 24.113 1.00 0.00 +ATOM 3650 C3 TOL 348 18.858 4.731 24.653 1.00 0.00 +ATOM 3651 C4 TOL 348 16.719 3.945 21.635 1.00 0.00 +ATOM 3652 C5 TOL 348 15.367 5.125 23.253 1.00 0.00 +ATOM 3653 C6 TOL 348 15.496 4.497 22.014 1.00 0.00 +ATOM 3654 H TOL 348 18.764 3.589 22.187 1.00 0.00 +ATOM 3655 H1 TOL 348 16.351 5.694 25.075 1.00 0.00 +ATOM 3656 H2 TOL 348 18.539 4.730 25.700 1.00 0.00 +ATOM 3657 H3 TOL 348 19.525 3.872 24.521 1.00 0.00 +ATOM 3658 H4 TOL 348 19.425 5.646 24.459 1.00 0.00 +ATOM 3659 H5 TOL 348 16.819 3.458 20.670 1.00 0.00 +ATOM 3660 H6 TOL 348 14.415 5.555 23.547 1.00 0.00 +ATOM 3661 H7 TOL 348 14.643 4.438 21.345 1.00 0.00 +TER +ATOM 3662 C TOL 349 9.959 26.442 3.158 1.00 0.00 +ATOM 3663 C1 TOL 349 9.454 25.273 3.728 1.00 0.00 +ATOM 3664 C2 TOL 349 11.195 26.941 3.571 1.00 0.00 +ATOM 3665 C3 TOL 349 9.179 27.158 2.108 1.00 0.00 +ATOM 3666 C4 TOL 349 10.183 24.603 4.710 1.00 0.00 +ATOM 3667 C5 TOL 349 11.925 26.271 4.553 1.00 0.00 +ATOM 3668 C6 TOL 349 11.419 25.103 5.122 1.00 0.00 +ATOM 3669 H TOL 349 8.491 24.875 3.416 1.00 0.00 +ATOM 3670 H1 TOL 349 11.599 27.851 3.136 1.00 0.00 +ATOM 3671 H2 TOL 349 9.843 27.674 1.406 1.00 0.00 +ATOM 3672 H3 TOL 349 8.573 26.459 1.521 1.00 0.00 +ATOM 3673 H4 TOL 349 8.515 27.894 2.570 1.00 0.00 +ATOM 3674 H5 TOL 349 9.789 23.695 5.154 1.00 0.00 +ATOM 3675 H6 TOL 349 12.886 26.660 4.876 1.00 0.00 +ATOM 3676 H7 TOL 349 11.987 24.581 5.887 1.00 0.00 +TER +ATOM 3677 C TOL 350 13.014 21.538 5.545 1.00 0.00 +ATOM 3678 C1 TOL 350 13.875 22.616 5.760 1.00 0.00 +ATOM 3679 C2 TOL 350 12.118 21.565 4.477 1.00 0.00 +ATOM 3680 C3 TOL 350 13.053 20.360 6.458 1.00 0.00 +ATOM 3681 C4 TOL 350 13.839 23.718 4.906 1.00 0.00 +ATOM 3682 C5 TOL 350 12.082 22.667 3.623 1.00 0.00 +ATOM 3683 C6 TOL 350 12.942 23.744 3.838 1.00 0.00 +ATOM 3684 H TOL 350 14.576 22.608 6.590 1.00 0.00 +ATOM 3685 H1 TOL 350 11.441 20.733 4.300 1.00 0.00 +ATOM 3686 H2 TOL 350 12.778 19.442 5.929 1.00 0.00 +ATOM 3687 H3 TOL 350 14.058 20.208 6.865 1.00 0.00 +ATOM 3688 H4 TOL 350 12.357 20.507 7.290 1.00 0.00 +ATOM 3689 H5 TOL 350 14.508 24.557 5.073 1.00 0.00 +ATOM 3690 H6 TOL 350 11.384 22.688 2.792 1.00 0.00 +ATOM 3691 H7 TOL 350 12.914 24.602 3.173 1.00 0.00 +TER +ATOM 3692 C TOL 351 2.051 14.964 1.470 1.00 0.00 +ATOM 3693 C1 TOL 351 3.346 15.125 0.978 1.00 0.00 +ATOM 3694 C2 TOL 351 1.847 14.365 2.714 1.00 0.00 +ATOM 3695 C3 TOL 351 0.884 15.431 0.668 1.00 0.00 +ATOM 3696 C4 TOL 351 4.437 14.687 1.728 1.00 0.00 +ATOM 3697 C5 TOL 351 2.939 13.927 3.464 1.00 0.00 +ATOM 3698 C6 TOL 351 4.233 14.088 2.971 1.00 0.00 +ATOM 3699 H TOL 351 3.518 15.588 0.010 1.00 0.00 +ATOM 3700 H1 TOL 351 0.843 14.231 3.108 1.00 0.00 +ATOM 3701 H2 TOL 351 0.058 15.742 1.316 1.00 0.00 +ATOM 3702 H3 TOL 351 1.150 16.296 0.051 1.00 0.00 +ATOM 3703 H4 TOL 351 0.533 14.628 0.013 1.00 0.00 +ATOM 3704 H5 TOL 351 5.445 14.811 1.345 1.00 0.00 +ATOM 3705 H6 TOL 351 2.781 13.460 4.431 1.00 0.00 +ATOM 3706 H7 TOL 351 5.083 13.748 3.556 1.00 0.00 +TER +ATOM 3707 C TOL 352 26.583 4.412 16.467 1.00 0.00 +ATOM 3708 C1 TOL 352 27.392 4.941 15.461 1.00 0.00 +ATOM 3709 C2 TOL 352 25.870 3.234 16.240 1.00 0.00 +ATOM 3710 C3 TOL 352 26.480 5.104 17.783 1.00 0.00 +ATOM 3711 C4 TOL 352 27.488 4.293 14.229 1.00 0.00 +ATOM 3712 C5 TOL 352 25.966 2.586 15.008 1.00 0.00 +ATOM 3713 C6 TOL 352 26.776 3.116 14.003 1.00 0.00 +ATOM 3714 H TOL 352 27.951 5.859 15.624 1.00 0.00 +ATOM 3715 H1 TOL 352 25.235 2.812 17.015 1.00 0.00 +ATOM 3716 H2 TOL 352 26.299 4.390 18.592 1.00 0.00 +ATOM 3717 H3 TOL 352 27.407 5.634 18.024 1.00 0.00 +ATOM 3718 H4 TOL 352 25.659 5.827 17.763 1.00 0.00 +ATOM 3719 H5 TOL 352 28.117 4.705 13.446 1.00 0.00 +ATOM 3720 H6 TOL 352 25.411 1.670 14.832 1.00 0.00 +ATOM 3721 H7 TOL 352 26.851 2.611 13.045 1.00 0.00 +TER +ATOM 3722 Na+ Na+ 353 13.626 33.629 6.628 1.00 0.00 +TER +END diff --git a/autosolvate/tests/refs/multicomponent/ionpair-acetonitrile-toluene.prmtop b/autosolvate/tests/refs/multicomponent/ionpair-acetonitrile-toluene.prmtop new file mode 100644 index 0000000..bb8b379 --- /dev/null +++ b/autosolvate/tests/refs/multicomponent/ionpair-acetonitrile-toluene.prmtop @@ -0,0 +1,13881 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 07/14/24 01:08:02 +%FLAG TITLE +%FORMAT(20a4) +default_name +%FLAG POINTERS +%FORMAT(10I8) + 3722 9 1953 1591 3914 1595 5342 1591 0 0 + 14942 353 1591 1595 1591 11 16 7 13 0 + 0 0 0 0 0 0 0 1 41 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +S O O1 O2 O3 N C C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 H H1 +H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 +H22 H23 H24 H25 H26 H27 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 +H2 H3 H4 H5 H6 H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 +H7 C C1 C2 C3 C4 C5 C6 H H1 H2 H3 H4 H5 H6 H7 C C1 C2 C3 +C4 C5 C6 H 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HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC +YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC +CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC +HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC +YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC +CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC +HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC +YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC +CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC +HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC +YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC +CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC +HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC +YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC +CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC +HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC +YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC +CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC +HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC +YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC +CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC +HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC +YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC +CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC +HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC +YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC +CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC +HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC +YN YC CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC YN YC +CT HC HC HC YN YC CT HC HC HC YN YC CT HC HC HC ca ca ca c3 +ca ca ca ha ha hc hc hc ha ha ha ca ca ca c3 ca ca ca ha ha +hc hc hc ha ha ha ca ca ca c3 ca ca ca ha ha hc hc hc ha ha +ha ca ca ca c3 ca ca ca ha ha hc hc hc ha ha ha ca 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ca ha ha +hc hc hc ha ha ha ca ca ca c3 ca ca ca ha ha hc hc hc ha ha +ha ca ca ca c3 ca ca ca ha ha hc hc hc ha ha ha ca ca ca c3 +ca ca ca ha ha hc hc hc ha ha ha ca ca ca c3 ca ca ca ha ha +hc hc hc ha ha ha ca ca ca c3 ca ca ca ha ha hc hc hc ha ha +ha ca ca ca c3 ca ca ca ha ha hc hc hc ha ha ha ca ca ca c3 +ca ca ca ha ha hc hc hc ha ha ha ca ca ca c3 ca ca ca ha ha +hc hc hc ha ha ha ca ca ca c3 ca ca ca ha ha hc hc hc ha ha +ha ca ca ca c3 ca ca ca ha ha hc hc hc ha ha ha ca ca ca c3 +ca ca ca ha ha hc hc hc ha ha ha ca ca ca c3 ca ca ca ha ha +hc hc hc ha ha ha ca ca ca c3 ca ca ca ha ha hc hc hc ha ha +ha ca ca ca c3 ca ca ca ha ha hc hc hc ha ha ha ca ca ca c3 +ca ca ca ha ha hc hc hc ha ha ha ca ca ca c3 ca ca ca ha ha +hc hc hc ha ha ha ca ca ca c3 ca ca ca ha ha hc hc hc ha ha +ha ca ca ca c3 ca ca ca ha ha hc hc hc ha ha ha ca ca ca c3 +ca ca ca ha ha hc hc hc ha ha ha ca ca ca c3 ca ca ca ha ha +hc hc hc ha ha ha ca ca ca c3 ca ca ca ha ha hc hc hc ha ha +ha ca ca ca c3 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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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17.440 15.710 15.000 1.00 0.00 +ATOM 3 C2 NAP 1 16.248 16.406 15.000 1.00 0.00 +ATOM 4 C3 NAP 1 15.000 15.719 15.000 1.00 0.00 +ATOM 5 C4 NAP 1 13.752 16.406 15.000 1.00 0.00 +ATOM 6 C5 NAP 1 12.560 15.710 15.000 1.00 0.00 +ATOM 7 C6 NAP 1 12.560 14.290 15.000 1.00 0.00 +ATOM 8 C7 NAP 1 13.752 13.594 15.000 1.00 0.00 +ATOM 9 C8 NAP 1 15.000 14.281 15.000 1.00 0.00 +ATOM 10 C9 NAP 1 16.248 13.594 15.000 1.00 0.00 +ATOM 11 H NAP 1 16.245 12.507 15.000 1.00 0.00 +ATOM 12 H1 NAP 1 13.755 12.507 15.000 1.00 0.00 +ATOM 13 H2 NAP 1 11.616 13.755 15.000 1.00 0.00 +ATOM 14 H3 NAP 1 11.616 16.245 15.000 1.00 0.00 +ATOM 15 H4 NAP 1 13.755 17.493 15.000 1.00 0.00 +ATOM 16 H5 NAP 1 16.245 17.493 15.000 1.00 0.00 +ATOM 17 H6 NAP 1 18.384 16.245 15.000 1.00 0.00 +ATOM 18 H7 NAP 1 18.384 13.755 15.000 1.00 0.00 +TER +ATOM 19 N1 ACE 2 13.629 0.920 7.314 1.00 0.00 +ATOM 20 C2 ACE 2 13.343 2.015 7.399 1.00 0.00 +ATOM 21 C3 ACE 2 12.975 3.432 7.508 1.00 0.00 +ATOM 22 H4 ACE 2 12.223 3.667 6.767 1.00 0.00 +ATOM 23 H5 ACE 2 12.581 3.628 8.496 1.00 0.00 +ATOM 24 H6 ACE 2 13.850 4.046 7.341 1.00 0.00 +TER +ATOM 25 N1 ACE 3 0.882 22.243 28.603 1.00 0.00 +ATOM 26 C2 ACE 3 1.007 21.115 28.593 1.00 0.00 +ATOM 27 C3 ACE 3 1.170 19.656 28.581 1.00 0.00 +ATOM 28 H4 ACE 3 0.230 19.191 28.317 1.00 0.00 +ATOM 29 H5 ACE 3 1.924 19.383 27.856 1.00 0.00 +ATOM 30 H6 ACE 3 1.475 19.319 29.563 1.00 0.00 +TER +ATOM 31 N1 ACE 4 23.947 14.588 11.715 1.00 0.00 +ATOM 32 C2 ACE 4 23.898 13.504 12.048 1.00 0.00 +ATOM 33 C3 ACE 4 23.834 12.102 12.479 1.00 0.00 +ATOM 34 H4 ACE 4 23.294 11.522 11.742 1.00 0.00 +ATOM 35 H5 ACE 4 24.837 11.709 12.581 1.00 0.00 +ATOM 36 H6 ACE 4 23.323 12.039 13.431 1.00 0.00 +TER +ATOM 37 N1 ACE 5 24.240 15.827 5.375 1.00 0.00 +ATOM 38 C2 ACE 5 25.178 16.135 4.817 1.00 0.00 +ATOM 39 C3 ACE 5 26.393 16.534 4.095 1.00 0.00 +ATOM 40 H4 ACE 5 26.135 17.245 3.321 1.00 0.00 +ATOM 41 H5 ACE 5 27.091 16.988 4.785 1.00 0.00 +ATOM 42 H6 ACE 5 26.847 15.661 3.644 1.00 0.00 +TER +ATOM 43 N1 ACE 6 29.979 23.420 11.935 1.00 0.00 +ATOM 44 C2 ACE 6 29.616 23.964 11.007 1.00 0.00 +ATOM 45 C3 ACE 6 29.146 24.667 9.807 1.00 0.00 +ATOM 46 H4 ACE 6 29.890 25.388 9.497 1.00 0.00 +ATOM 47 H5 ACE 6 28.982 23.953 9.011 1.00 0.00 +ATOM 48 H6 ACE 6 28.219 25.179 10.029 1.00 0.00 +TER +ATOM 49 N1 ACE 7 18.422 9.107 22.597 1.00 0.00 +ATOM 50 C2 ACE 7 18.058 8.497 21.712 1.00 0.00 +ATOM 51 C3 ACE 7 17.586 7.709 20.567 1.00 0.00 +ATOM 52 H4 ACE 7 18.146 6.785 20.510 1.00 0.00 +ATOM 53 H5 ACE 7 16.535 7.486 20.689 1.00 0.00 +ATOM 54 H6 ACE 7 17.732 8.274 19.655 1.00 0.00 +TER +ATOM 55 N1 ACE 8 6.656 21.545 13.787 1.00 0.00 +ATOM 56 C2 ACE 8 6.092 21.225 14.719 1.00 0.00 +ATOM 57 C3 ACE 8 5.364 20.810 15.924 1.00 0.00 +ATOM 58 H4 ACE 8 4.331 21.122 15.846 1.00 0.00 +ATOM 59 H5 ACE 8 5.409 19.734 16.022 1.00 0.00 +ATOM 60 H6 ACE 8 5.814 21.271 16.794 1.00 0.00 +TER +ATOM 61 N1 ACE 9 13.371 21.131 14.787 1.00 0.00 +ATOM 62 C2 ACE 9 14.173 21.916 14.620 1.00 0.00 +ATOM 63 C3 ACE 9 15.212 22.931 14.405 1.00 0.00 +ATOM 64 H4 ACE 9 14.759 23.835 14.020 1.00 0.00 +ATOM 65 H5 ACE 9 15.706 23.147 15.342 1.00 0.00 +ATOM 66 H6 ACE 9 15.937 22.561 13.692 1.00 0.00 +TER +ATOM 67 N1 ACE 10 6.557 16.546 14.368 1.00 0.00 +ATOM 68 C2 ACE 10 5.813 15.885 14.912 1.00 0.00 +ATOM 69 C3 ACE 10 4.850 15.028 15.615 1.00 0.00 +ATOM 70 H4 ACE 10 4.256 15.630 16.289 1.00 0.00 +ATOM 71 H5 ACE 10 4.202 14.547 14.895 1.00 0.00 +ATOM 72 H6 ACE 10 5.383 14.275 16.180 1.00 0.00 +TER +ATOM 73 N1 ACE 11 26.169 -0.004 29.680 1.00 0.00 +ATOM 74 C2 ACE 11 25.127 0.347 29.397 1.00 0.00 +ATOM 75 C3 ACE 11 23.779 0.800 29.033 1.00 0.00 +ATOM 76 H4 ACE 11 23.771 1.109 27.996 1.00 0.00 +ATOM 77 H5 ACE 11 23.075 -0.009 29.173 1.00 0.00 +ATOM 78 H6 ACE 11 23.498 1.636 29.659 1.00 0.00 +TER +ATOM 79 N1 ACE 12 21.893 27.441 13.794 1.00 0.00 +ATOM 80 C2 ACE 12 22.871 27.468 13.219 1.00 0.00 +ATOM 81 C3 ACE 12 24.136 27.504 12.476 1.00 0.00 +ATOM 82 H4 ACE 12 23.940 27.749 11.440 1.00 0.00 +ATOM 83 H5 ACE 12 24.788 28.252 12.906 1.00 0.00 +ATOM 84 H6 ACE 12 24.615 26.535 12.531 1.00 0.00 +TER +ATOM 85 N1 ACE 13 5.574 29.979 19.015 1.00 0.00 +ATOM 86 C2 ACE 13 6.491 29.635 18.441 1.00 0.00 +ATOM 87 C3 ACE 13 7.678 29.190 17.700 1.00 0.00 +ATOM 88 H4 ACE 13 7.814 29.815 16.828 1.00 0.00 +ATOM 89 H5 ACE 13 8.550 29.264 18.336 1.00 0.00 +ATOM 90 H6 ACE 13 7.545 28.162 17.389 1.00 0.00 +TER +ATOM 91 N1 ACE 14 22.529 27.870 18.137 1.00 0.00 +ATOM 92 C2 ACE 14 22.044 28.026 19.151 1.00 0.00 +ATOM 93 C3 ACE 14 21.419 28.227 20.464 1.00 0.00 +ATOM 94 H4 ACE 14 20.390 28.534 20.330 1.00 0.00 +ATOM 95 H5 ACE 14 21.448 27.303 21.025 1.00 0.00 +ATOM 96 H6 ACE 14 21.955 28.995 21.006 1.00 0.00 +TER +ATOM 97 N1 ACE 15 20.799 11.689 24.240 1.00 0.00 +ATOM 98 C2 ACE 15 20.540 12.047 25.286 1.00 0.00 +ATOM 99 C3 ACE 15 20.203 12.510 26.637 1.00 0.00 +ATOM 100 H4 ACE 15 20.889 12.072 27.350 1.00 0.00 +ATOM 101 H5 ACE 15 20.280 13.588 26.680 1.00 0.00 +ATOM 102 H6 ACE 15 19.192 12.211 26.880 1.00 0.00 +TER +ATOM 103 N1 ACE 16 25.061 22.131 13.258 1.00 0.00 +ATOM 104 C2 ACE 16 26.026 22.626 12.925 1.00 0.00 +ATOM 105 C3 ACE 16 27.275 23.265 12.493 1.00 0.00 +ATOM 106 H4 ACE 16 27.644 23.906 13.282 1.00 0.00 +ATOM 107 H5 ACE 16 28.012 22.506 12.271 1.00 0.00 +ATOM 108 H6 ACE 16 27.089 23.858 11.606 1.00 0.00 +TER +ATOM 109 N1 ACE 17 28.353 18.812 15.880 1.00 0.00 +ATOM 110 C2 ACE 17 28.466 18.539 14.784 1.00 0.00 +ATOM 111 C3 ACE 17 28.613 18.184 13.367 1.00 0.00 +ATOM 112 H4 ACE 17 28.555 19.080 12.763 1.00 0.00 +ATOM 113 H5 ACE 17 29.570 17.706 13.212 1.00 0.00 +ATOM 114 H6 ACE 17 27.820 17.506 13.081 1.00 0.00 +TER +ATOM 115 N1 ACE 18 8.078 13.439 5.709 1.00 0.00 +ATOM 116 C2 ACE 18 8.062 12.608 4.936 1.00 0.00 +ATOM 117 C3 ACE 18 8.042 11.534 3.935 1.00 0.00 +ATOM 118 H4 ACE 18 7.899 10.583 4.430 1.00 0.00 +ATOM 119 H5 ACE 18 7.232 11.703 3.239 1.00 0.00 +ATOM 120 H6 ACE 18 8.982 11.523 3.398 1.00 0.00 +TER +ATOM 121 N1 ACE 19 9.045 12.059 23.266 1.00 0.00 +ATOM 122 C2 ACE 19 8.165 11.365 23.083 1.00 0.00 +ATOM 123 C3 ACE 19 7.027 10.468 22.847 1.00 0.00 +ATOM 124 H4 ACE 19 6.685 10.580 21.826 1.00 0.00 +ATOM 125 H5 ACE 19 7.333 9.444 23.014 1.00 0.00 +ATOM 126 H6 ACE 19 6.222 10.720 23.525 1.00 0.00 +TER +ATOM 127 N1 ACE 20 24.788 18.154 5.595 1.00 0.00 +ATOM 128 C2 ACE 20 24.166 18.922 6.152 1.00 0.00 +ATOM 129 C3 ACE 20 23.360 19.915 6.874 1.00 0.00 +ATOM 130 H4 ACE 20 23.474 20.883 6.404 1.00 0.00 +ATOM 131 H5 ACE 20 22.319 19.623 6.849 1.00 0.00 +ATOM 132 H6 ACE 20 23.693 19.972 7.902 1.00 0.00 +TER +ATOM 133 N1 ACE 21 0.058 28.689 13.528 1.00 0.00 +ATOM 134 C2 ACE 21 0.873 28.812 12.748 1.00 0.00 +ATOM 135 C3 ACE 21 1.928 28.972 11.740 1.00 0.00 +ATOM 136 H4 ACE 21 1.536 28.718 10.764 1.00 0.00 +ATOM 137 H5 ACE 21 2.271 29.997 11.734 1.00 0.00 +ATOM 138 H6 ACE 21 2.756 28.316 11.977 1.00 0.00 +TER +ATOM 139 N1 ACE 22 5.628 14.423 10.215 1.00 0.00 +ATOM 140 C2 ACE 22 6.719 14.120 10.298 1.00 0.00 +ATOM 141 C3 ACE 22 8.130 13.728 10.406 1.00 0.00 +ATOM 142 H4 ACE 22 8.487 13.397 9.439 1.00 0.00 +ATOM 143 H5 ACE 22 8.716 14.574 10.736 1.00 0.00 +ATOM 144 H6 ACE 22 8.227 12.921 11.120 1.00 0.00 +TER +ATOM 145 N1 ACE 23 6.296 13.499 21.348 1.00 0.00 +ATOM 146 C2 ACE 23 5.954 13.396 22.426 1.00 0.00 +ATOM 147 C3 ACE 23 5.513 13.263 23.819 1.00 0.00 +ATOM 148 H4 ACE 23 4.861 12.405 23.911 1.00 0.00 +ATOM 149 H5 ACE 23 6.374 13.132 24.461 1.00 0.00 +ATOM 150 H6 ACE 23 4.976 14.156 24.115 1.00 0.00 +TER +ATOM 151 N1 ACE 24 7.833 6.710 29.210 1.00 0.00 +ATOM 152 C2 ACE 24 6.995 5.946 29.168 1.00 0.00 +ATOM 153 C3 ACE 24 5.911 4.957 29.114 1.00 0.00 +ATOM 154 H4 ACE 24 5.395 5.039 28.167 1.00 0.00 +ATOM 155 H5 ACE 24 6.325 3.962 29.214 1.00 0.00 +ATOM 156 H6 ACE 24 5.214 5.140 29.921 1.00 0.00 +TER +ATOM 157 N1 ACE 25 21.141 17.526 5.269 1.00 0.00 +ATOM 158 C2 ACE 25 20.433 17.717 6.136 1.00 0.00 +ATOM 159 C3 ACE 25 19.519 17.964 7.257 1.00 0.00 +ATOM 160 H4 ACE 25 18.771 18.687 6.960 1.00 0.00 +ATOM 161 H5 ACE 25 19.034 17.040 7.539 1.00 0.00 +ATOM 162 H6 ACE 25 20.077 18.350 8.100 1.00 0.00 +TER +ATOM 163 N1 ACE 26 20.578 26.920 15.514 1.00 0.00 +ATOM 164 C2 ACE 26 20.694 28.008 15.816 1.00 0.00 +ATOM 165 C3 ACE 26 20.843 29.415 16.206 1.00 0.00 +ATOM 166 H4 ACE 26 21.870 29.605 16.486 1.00 0.00 +ATOM 167 H5 ACE 26 20.572 30.052 15.375 1.00 0.00 +ATOM 168 H6 ACE 26 20.196 29.627 17.047 1.00 0.00 +TER +ATOM 169 N1 ACE 27 24.063 16.473 18.890 1.00 0.00 +ATOM 170 C2 ACE 27 24.269 16.156 17.820 1.00 0.00 +ATOM 171 C3 ACE 27 24.538 15.745 16.436 1.00 0.00 +ATOM 172 H4 ACE 27 23.671 15.954 15.823 1.00 0.00 +ATOM 173 H5 ACE 27 25.389 16.294 16.055 1.00 0.00 +ATOM 174 H6 ACE 27 24.751 14.685 16.409 1.00 0.00 +TER +ATOM 175 N1 ACE 28 13.516 25.645 20.374 1.00 0.00 +ATOM 176 C2 ACE 28 12.429 25.323 20.336 1.00 0.00 +ATOM 177 C3 ACE 28 11.022 24.906 20.285 1.00 0.00 +ATOM 178 H4 ACE 28 10.649 24.772 21.292 1.00 0.00 +ATOM 179 H5 ACE 28 10.438 25.665 19.783 1.00 0.00 +ATOM 180 H6 ACE 28 10.941 23.972 19.744 1.00 0.00 +TER +ATOM 181 N1 ACE 29 18.990 11.062 5.945 1.00 0.00 +ATOM 182 C2 ACE 29 19.691 11.708 6.562 1.00 0.00 +ATOM 183 C3 ACE 29 20.595 12.544 7.361 1.00 0.00 +ATOM 184 H4 ACE 29 21.621 12.287 7.131 1.00 0.00 +ATOM 185 H5 ACE 29 20.424 13.586 7.129 1.00 0.00 +ATOM 186 H6 ACE 29 20.409 12.373 8.413 1.00 0.00 +TER +ATOM 187 N1 ACE 30 14.328 18.006 18.595 1.00 0.00 +ATOM 188 C2 ACE 30 15.238 17.518 19.064 1.00 0.00 +ATOM 189 C3 ACE 30 16.415 16.886 19.673 1.00 0.00 +ATOM 190 H4 ACE 30 17.312 17.372 19.313 1.00 0.00 +ATOM 191 H5 ACE 30 16.361 16.981 20.749 1.00 0.00 +ATOM 192 H6 ACE 30 16.442 15.838 19.404 1.00 0.00 +TER +ATOM 193 N1 ACE 31 27.525 9.477 10.062 1.00 0.00 +ATOM 194 C2 ACE 31 27.970 10.322 9.449 1.00 0.00 +ATOM 195 C3 ACE 31 28.545 11.415 8.655 1.00 0.00 +ATOM 196 H4 ACE 31 29.237 11.979 9.267 1.00 0.00 +ATOM 197 H5 ACE 31 29.070 11.005 7.803 1.00 0.00 +ATOM 198 H6 ACE 31 27.753 12.067 8.312 1.00 0.00 +TER +ATOM 199 N1 ACE 32 6.115 8.189 19.497 1.00 0.00 +ATOM 200 C2 ACE 32 7.219 7.959 19.374 1.00 0.00 +ATOM 201 C3 ACE 32 8.648 7.661 19.214 1.00 0.00 +ATOM 202 H4 ACE 32 9.222 8.262 19.906 1.00 0.00 +ATOM 203 H5 ACE 32 8.823 6.613 19.415 1.00 0.00 +ATOM 204 H6 ACE 32 8.953 7.889 18.201 1.00 0.00 +TER +ATOM 205 N1 ACE 33 20.730 25.378 12.256 1.00 0.00 +ATOM 206 C2 ACE 33 19.811 24.720 12.358 1.00 0.00 +ATOM 207 C3 ACE 33 18.622 23.868 12.491 1.00 0.00 +ATOM 208 H4 ACE 33 18.008 23.967 11.606 1.00 0.00 +ATOM 209 H5 ACE 33 18.927 22.837 12.605 1.00 0.00 +ATOM 210 H6 ACE 33 18.054 24.175 13.359 1.00 0.00 +TER +ATOM 211 N1 ACE 34 11.447 19.855 1.932 1.00 0.00 +ATOM 212 C2 ACE 34 11.350 20.943 2.240 1.00 0.00 +ATOM 213 C3 ACE 34 11.225 22.350 2.639 1.00 0.00 +ATOM 214 H4 ACE 34 11.311 22.982 1.766 1.00 0.00 +ATOM 215 H5 ACE 34 10.262 22.509 3.106 1.00 0.00 +ATOM 216 H6 ACE 34 12.011 22.597 3.341 1.00 0.00 +TER +ATOM 217 N1 ACE 35 24.369 10.563 16.788 1.00 0.00 +ATOM 218 C2 ACE 35 25.250 11.235 17.031 1.00 0.00 +ATOM 219 C3 ACE 35 26.391 12.104 17.345 1.00 0.00 +ATOM 220 H4 ACE 35 26.128 13.133 17.142 1.00 0.00 +ATOM 221 H5 ACE 35 26.649 11.998 18.390 1.00 0.00 +ATOM 222 H6 ACE 35 27.239 11.822 16.734 1.00 0.00 +TER +ATOM 223 N1 ACE 36 16.285 18.100 8.889 1.00 0.00 +ATOM 224 C2 ACE 36 15.644 18.818 8.287 1.00 0.00 +ATOM 225 C3 ACE 36 14.815 19.745 7.508 1.00 0.00 +ATOM 226 H4 ACE 36 14.637 20.643 8.085 1.00 0.00 +ATOM 227 H5 ACE 36 15.325 20.003 6.590 1.00 0.00 +ATOM 228 H6 ACE 36 13.868 19.275 7.274 1.00 0.00 +TER +ATOM 229 N1 ACE 37 3.729 29.728 25.933 1.00 0.00 +ATOM 230 C2 ACE 37 4.813 29.424 25.789 1.00 0.00 +ATOM 231 C3 ACE 37 6.216 29.032 25.603 1.00 0.00 +ATOM 232 H4 ACE 37 6.281 28.289 24.819 1.00 0.00 +ATOM 233 H5 ACE 37 6.800 29.899 25.326 1.00 0.00 +ATOM 234 H6 ACE 37 6.600 28.617 26.525 1.00 0.00 +TER +ATOM 235 N1 ACE 38 19.847 19.612 18.851 1.00 0.00 +ATOM 236 C2 ACE 38 20.483 19.381 19.762 1.00 0.00 +ATOM 237 C3 ACE 38 21.306 19.082 20.940 1.00 0.00 +ATOM 238 H4 ACE 38 20.693 18.616 21.700 1.00 0.00 +ATOM 239 H5 ACE 38 22.107 18.410 20.661 1.00 0.00 +ATOM 240 H6 ACE 38 21.726 20.000 21.330 1.00 0.00 +TER +ATOM 241 N1 ACE 39 18.689 23.093 5.830 1.00 0.00 +ATOM 242 C2 ACE 39 19.539 23.104 6.582 1.00 0.00 +ATOM 243 C3 ACE 39 20.639 23.118 7.554 1.00 0.00 +ATOM 244 H4 ACE 39 20.242 23.286 8.546 1.00 0.00 +ATOM 245 H5 ACE 39 21.155 22.168 7.529 1.00 0.00 +ATOM 246 H6 ACE 39 21.332 23.911 7.304 1.00 0.00 +TER +ATOM 247 N1 ACE 40 14.091 7.380 20.226 1.00 0.00 +ATOM 248 C2 ACE 40 14.426 7.749 21.246 1.00 0.00 +ATOM 249 C3 ACE 40 14.859 8.227 22.565 1.00 0.00 +ATOM 250 H4 ACE 40 14.117 7.963 23.306 1.00 0.00 +ATOM 251 H5 ACE 40 15.804 7.769 22.823 1.00 0.00 +ATOM 252 H6 ACE 40 14.976 9.302 22.539 1.00 0.00 +TER +ATOM 253 N1 ACE 41 11.671 16.982 28.349 1.00 0.00 +ATOM 254 C2 ACE 41 12.173 17.892 28.804 1.00 0.00 +ATOM 255 C3 ACE 41 12.822 19.071 29.392 1.00 0.00 +ATOM 256 H4 ACE 41 13.664 18.757 29.994 1.00 0.00 +ATOM 257 H5 ACE 41 13.168 19.725 28.603 1.00 0.00 +ATOM 258 H6 ACE 41 12.112 19.601 30.014 1.00 0.00 +TER +ATOM 259 N1 ACE 42 25.288 20.918 17.652 1.00 0.00 +ATOM 260 C2 ACE 42 24.602 20.461 18.432 1.00 0.00 +ATOM 261 C3 ACE 42 23.714 19.870 19.440 1.00 0.00 +ATOM 262 H4 ACE 42 23.696 20.500 20.319 1.00 0.00 +ATOM 263 H5 ACE 42 22.714 19.786 19.037 1.00 0.00 +ATOM 264 H6 ACE 42 24.078 18.887 19.710 1.00 0.00 +TER +ATOM 265 N1 ACE 43 15.551 30.008 28.037 1.00 0.00 +ATOM 266 C2 ACE 43 14.628 29.820 27.403 1.00 0.00 +ATOM 267 C3 ACE 43 13.435 29.575 26.584 1.00 0.00 +ATOM 268 H4 ACE 43 13.594 29.968 25.589 1.00 0.00 +ATOM 269 H5 ACE 43 13.249 28.511 26.525 1.00 0.00 +ATOM 270 H6 ACE 43 12.582 30.066 27.033 1.00 0.00 +TER +ATOM 271 N1 ACE 44 17.210 6.540 29.996 1.00 0.00 +ATOM 272 C2 ACE 44 16.865 7.534 29.570 1.00 0.00 +ATOM 273 C3 ACE 44 16.417 8.819 29.019 1.00 0.00 +ATOM 274 H4 ACE 44 16.650 9.612 29.717 1.00 0.00 +ATOM 275 H5 ACE 44 16.922 9.005 28.080 1.00 0.00 +ATOM 276 H6 ACE 44 15.348 8.788 28.853 1.00 0.00 +TER +ATOM 277 N1 ACE 45 1.606 2.717 22.578 1.00 0.00 +ATOM 278 C2 ACE 45 2.392 2.200 23.212 1.00 0.00 +ATOM 279 C3 ACE 45 3.408 1.530 24.033 1.00 0.00 +ATOM 280 H4 ACE 45 4.271 1.300 23.422 1.00 0.00 +ATOM 281 H5 ACE 45 3.705 2.182 24.844 1.00 0.00 +ATOM 282 H6 ACE 45 2.999 0.614 24.438 1.00 0.00 +TER +ATOM 283 N1 ACE 46 22.037 2.875 11.254 1.00 0.00 +ATOM 284 C2 ACE 46 21.044 3.318 10.928 1.00 0.00 +ATOM 285 C3 ACE 46 19.760 3.889 10.506 1.00 0.00 +ATOM 286 H4 ACE 46 19.937 4.745 9.869 1.00 0.00 +ATOM 287 H5 ACE 46 19.194 3.146 9.961 1.00 0.00 +ATOM 288 H6 ACE 46 19.199 4.200 11.378 1.00 0.00 +TER +ATOM 289 N1 ACE 47 16.265 28.631 14.849 1.00 0.00 +ATOM 290 C2 ACE 47 15.806 27.631 14.568 1.00 0.00 +ATOM 291 C3 ACE 47 15.214 26.338 14.206 1.00 0.00 +ATOM 292 H4 ACE 47 14.366 26.500 13.554 1.00 0.00 +ATOM 293 H5 ACE 47 15.950 25.733 13.695 1.00 0.00 +ATOM 294 H6 ACE 47 14.887 25.827 15.102 1.00 0.00 +TER +ATOM 295 N1 ACE 48 4.141 7.438 12.842 1.00 0.00 +ATOM 296 C2 ACE 48 4.497 6.360 12.870 1.00 0.00 +ATOM 297 C3 ACE 48 4.956 4.967 12.907 1.00 0.00 +ATOM 298 H4 ACE 48 5.950 4.925 13.331 1.00 0.00 +ATOM 299 H5 ACE 48 4.281 4.379 13.514 1.00 0.00 +ATOM 300 H6 ACE 48 4.977 4.567 11.901 1.00 0.00 +TER +ATOM 301 N1 ACE 49 11.502 21.110 17.065 1.00 0.00 +ATOM 302 C2 ACE 49 11.939 22.135 16.853 1.00 0.00 +ATOM 303 C3 ACE 49 12.504 23.462 16.576 1.00 0.00 +ATOM 304 H4 ACE 49 12.438 24.075 17.465 1.00 0.00 +ATOM 305 H5 ACE 49 13.541 23.360 16.286 1.00 0.00 +ATOM 306 H6 ACE 49 11.950 23.931 15.774 1.00 0.00 +TER +ATOM 307 N1 ACE 50 23.082 9.707 24.006 1.00 0.00 +ATOM 308 C2 ACE 50 23.265 10.315 24.947 1.00 0.00 +ATOM 309 C3 ACE 50 23.501 11.102 26.163 1.00 0.00 +ATOM 310 H4 ACE 50 24.537 11.414 26.196 1.00 0.00 +ATOM 311 H5 ACE 50 22.862 11.975 26.159 1.00 0.00 +ATOM 312 H6 ACE 50 23.280 10.498 27.033 1.00 0.00 +TER +ATOM 313 N1 ACE 51 3.194 4.309 4.370 1.00 0.00 +ATOM 314 C2 ACE 51 2.955 4.702 3.333 1.00 0.00 +ATOM 315 C3 ACE 51 2.645 5.209 1.990 1.00 0.00 +ATOM 316 H4 ACE 51 2.572 6.288 2.020 1.00 0.00 +ATOM 317 H5 ACE 51 3.431 4.920 1.305 1.00 0.00 +ATOM 318 H6 ACE 51 1.704 4.793 1.655 1.00 0.00 +TER +ATOM 319 N1 ACE 52 20.045 21.666 29.934 1.00 0.00 +ATOM 320 C2 ACE 52 20.992 21.084 29.705 1.00 0.00 +ATOM 321 C3 ACE 52 22.218 20.332 29.409 1.00 0.00 +ATOM 322 H4 ACE 52 22.059 19.284 29.625 1.00 0.00 +ATOM 323 H5 ACE 52 22.470 20.450 28.363 1.00 0.00 +ATOM 324 H6 ACE 52 23.028 20.708 30.020 1.00 0.00 +TER +ATOM 325 N1 ACE 53 12.820 26.471 7.140 1.00 0.00 +ATOM 326 C2 ACE 53 12.030 25.746 7.510 1.00 0.00 +ATOM 327 C3 ACE 53 11.007 24.806 7.987 1.00 0.00 +ATOM 328 H4 ACE 53 10.870 24.933 9.052 1.00 0.00 +ATOM 329 H5 ACE 53 10.073 25.000 7.478 1.00 0.00 +ATOM 330 H6 ACE 53 11.326 23.792 7.783 1.00 0.00 +TER +ATOM 331 N1 ACE 54 22.539 20.849 13.137 1.00 0.00 +ATOM 332 C2 ACE 54 21.898 19.933 13.335 1.00 0.00 +ATOM 333 C3 ACE 54 21.068 18.750 13.592 1.00 0.00 +ATOM 334 H4 ACE 54 20.979 18.168 12.685 1.00 0.00 +ATOM 335 H5 ACE 54 21.528 18.147 14.363 1.00 0.00 +ATOM 336 H6 ACE 54 20.084 19.062 13.918 1.00 0.00 +TER +ATOM 337 N1 ACE 55 13.989 22.818 4.421 1.00 0.00 +ATOM 338 C2 ACE 55 14.685 23.674 4.153 1.00 0.00 +ATOM 339 C3 ACE 55 15.586 24.780 3.806 1.00 0.00 +ATOM 340 H4 ACE 55 15.722 25.418 4.669 1.00 0.00 +ATOM 341 H5 ACE 55 16.544 24.383 3.497 1.00 0.00 +ATOM 342 H6 ACE 55 15.156 25.356 2.997 1.00 0.00 +TER +ATOM 343 N1 ACE 56 14.821 10.264 26.423 1.00 0.00 +ATOM 344 C2 ACE 56 15.290 11.288 26.281 1.00 0.00 +ATOM 345 C3 ACE 56 15.897 12.612 26.099 1.00 0.00 +ATOM 346 H4 ACE 56 15.716 12.956 25.090 1.00 0.00 +ATOM 347 H5 ACE 56 15.460 13.310 26.801 1.00 0.00 +ATOM 348 H6 ACE 56 16.963 12.547 26.272 1.00 0.00 +TER +ATOM 349 N1 ACE 57 9.250 16.874 14.484 1.00 0.00 +ATOM 350 C2 ACE 57 9.385 17.827 13.883 1.00 0.00 +ATOM 351 C3 ACE 57 9.559 19.061 13.107 1.00 0.00 +ATOM 352 H4 ACE 57 9.550 18.827 12.051 1.00 0.00 +ATOM 353 H5 ACE 57 8.752 19.746 13.331 1.00 0.00 +ATOM 354 H6 ACE 57 10.504 19.520 13.366 1.00 0.00 +TER +ATOM 355 N1 ACE 58 5.946 24.246 27.189 1.00 0.00 +ATOM 356 C2 ACE 58 5.195 23.675 27.820 1.00 0.00 +ATOM 357 C3 ACE 58 4.223 22.936 28.636 1.00 0.00 +ATOM 358 H4 ACE 58 3.232 23.064 28.221 1.00 0.00 +ATOM 359 H5 ACE 58 4.480 21.886 28.640 1.00 0.00 +ATOM 360 H6 ACE 58 4.241 23.316 29.649 1.00 0.00 +TER +ATOM 361 N1 ACE 59 2.838 15.209 10.946 1.00 0.00 +ATOM 362 C2 ACE 59 1.892 15.259 10.320 1.00 0.00 +ATOM 363 C3 ACE 59 0.669 15.323 9.512 1.00 0.00 +ATOM 364 H4 ACE 59 0.920 15.608 8.499 1.00 0.00 +ATOM 365 H5 ACE 59 0.189 14.353 9.504 1.00 0.00 +ATOM 366 H6 ACE 59 -0.006 16.055 9.935 1.00 0.00 +TER +ATOM 367 N1 ACE 60 27.583 6.887 23.365 1.00 0.00 +ATOM 368 C2 ACE 60 27.080 5.923 23.692 1.00 0.00 +ATOM 369 C3 ACE 60 26.431 4.677 24.115 1.00 0.00 +ATOM 370 H4 ACE 60 25.646 4.423 23.415 1.00 0.00 +ATOM 371 H5 ACE 60 27.161 3.879 24.142 1.00 0.00 +ATOM 372 H6 ACE 60 26.005 4.808 25.101 1.00 0.00 +TER +ATOM 373 N1 ACE 61 21.977 4.752 1.612 1.00 0.00 +ATOM 374 C2 ACE 61 21.970 5.655 2.299 1.00 0.00 +ATOM 375 C3 ACE 61 21.961 6.824 3.188 1.00 0.00 +ATOM 376 H4 ACE 61 21.588 6.535 4.161 1.00 0.00 +ATOM 377 H5 ACE 61 22.967 7.210 3.288 1.00 0.00 +ATOM 378 H6 ACE 61 21.321 7.590 2.770 1.00 0.00 +TER +ATOM 379 N1 ACE 62 10.873 10.984 23.759 1.00 0.00 +ATOM 380 C2 ACE 62 11.432 10.562 22.866 1.00 0.00 +ATOM 381 C3 ACE 62 12.157 10.016 21.712 1.00 0.00 +ATOM 382 H4 ACE 62 11.449 9.611 21.001 1.00 0.00 +ATOM 383 H5 ACE 62 12.732 10.802 21.241 1.00 0.00 +ATOM 384 H6 ACE 62 12.824 9.230 22.043 1.00 0.00 +TER +ATOM 385 N1 ACE 63 0.002 10.015 14.079 1.00 0.00 +ATOM 386 C2 ACE 63 0.738 9.625 13.309 1.00 0.00 +ATOM 387 C3 ACE 63 1.690 9.119 12.313 1.00 0.00 +ATOM 388 H4 ACE 63 1.200 9.040 11.352 1.00 0.00 +ATOM 389 H5 ACE 63 2.527 9.800 12.235 1.00 0.00 +ATOM 390 H6 ACE 63 2.046 8.143 12.616 1.00 0.00 +TER +ATOM 391 N1 ACE 64 9.748 5.077 17.465 1.00 0.00 +ATOM 392 C2 ACE 64 9.359 4.032 17.674 1.00 0.00 +ATOM 393 C3 ACE 64 8.855 2.680 17.945 1.00 0.00 +ATOM 394 H4 ACE 64 8.495 2.238 17.026 1.00 0.00 +ATOM 395 H5 ACE 64 9.652 2.072 18.350 1.00 0.00 +ATOM 396 H6 ACE 64 8.044 2.734 18.660 1.00 0.00 +TER +ATOM 397 N1 ACE 65 14.774 25.198 6.822 1.00 0.00 +ATOM 398 C2 ACE 65 14.489 24.421 7.599 1.00 0.00 +ATOM 399 C3 ACE 65 14.118 23.417 8.604 1.00 0.00 +ATOM 400 H4 ACE 65 15.009 23.056 9.100 1.00 0.00 +ATOM 401 H5 ACE 65 13.455 23.862 9.333 1.00 0.00 +ATOM 402 H6 ACE 65 13.616 22.589 8.119 1.00 0.00 +TER +ATOM 403 N1 ACE 66 17.113 10.057 24.389 1.00 0.00 +ATOM 404 C2 ACE 66 18.119 9.666 24.739 1.00 0.00 +ATOM 405 C3 ACE 66 19.421 9.162 25.193 1.00 0.00 +ATOM 406 H4 ACE 66 19.980 8.792 24.345 1.00 0.00 +ATOM 407 H5 ACE 66 19.974 9.962 25.667 1.00 0.00 +ATOM 408 H6 ACE 66 19.270 8.359 25.902 1.00 0.00 +TER +ATOM 409 N1 ACE 67 10.008 19.415 21.863 1.00 0.00 +ATOM 410 C2 ACE 67 10.506 20.435 21.844 1.00 0.00 +ATOM 411 C3 ACE 67 11.150 21.753 21.819 1.00 0.00 +ATOM 412 H4 ACE 67 11.287 22.108 22.832 1.00 0.00 +ATOM 413 H5 ACE 67 12.112 21.677 21.331 1.00 0.00 +ATOM 414 H6 ACE 67 10.525 22.450 21.275 1.00 0.00 +TER +ATOM 415 N1 ACE 68 20.905 4.514 26.815 1.00 0.00 +ATOM 416 C2 ACE 68 19.914 4.844 27.258 1.00 0.00 +ATOM 417 C3 ACE 68 18.633 5.273 27.832 1.00 0.00 +ATOM 418 H4 ACE 68 17.892 4.501 27.676 1.00 0.00 +ATOM 419 H5 ACE 68 18.752 5.449 28.892 1.00 0.00 +ATOM 420 H6 ACE 68 18.308 6.185 27.349 1.00 0.00 +TER +ATOM 421 N1 ACE 69 27.093 25.929 4.168 1.00 0.00 +ATOM 422 C2 ACE 69 26.639 25.137 4.842 1.00 0.00 +ATOM 423 C3 ACE 69 26.050 24.113 5.714 1.00 0.00 +ATOM 424 H4 ACE 69 26.758 23.849 6.489 1.00 0.00 +ATOM 425 H5 ACE 69 25.148 24.500 6.168 1.00 0.00 +ATOM 426 H6 ACE 69 25.813 23.234 5.130 1.00 0.00 +TER +ATOM 427 N1 ACE 70 9.895 17.250 27.143 1.00 0.00 +ATOM 428 C2 ACE 70 10.642 16.833 26.396 1.00 0.00 +ATOM 429 C3 ACE 70 11.607 16.296 25.430 1.00 0.00 +ATOM 430 H4 ACE 70 11.571 15.215 25.446 1.00 0.00 +ATOM 431 H5 ACE 70 11.362 16.650 24.438 1.00 0.00 +ATOM 432 H6 ACE 70 12.604 16.626 25.693 1.00 0.00 +TER +ATOM 433 N1 ACE 71 11.407 25.882 23.133 1.00 0.00 +ATOM 434 C2 ACE 71 12.420 25.370 23.140 1.00 0.00 +ATOM 435 C3 ACE 71 13.731 24.709 23.150 1.00 0.00 +ATOM 436 H4 ACE 71 13.809 24.049 22.297 1.00 0.00 +ATOM 437 H5 ACE 71 14.513 25.455 23.101 1.00 0.00 +ATOM 438 H6 ACE 71 13.838 24.134 24.060 1.00 0.00 +TER +ATOM 439 N1 ACE 72 26.496 29.822 13.935 1.00 0.00 +ATOM 440 C2 ACE 72 25.523 29.604 14.477 1.00 0.00 +ATOM 441 C3 ACE 72 24.264 29.321 15.177 1.00 0.00 +ATOM 442 H4 ACE 72 24.155 30.000 16.012 1.00 0.00 +ATOM 443 H5 ACE 72 23.434 29.451 14.496 1.00 0.00 +ATOM 444 H6 ACE 72 24.275 28.302 15.541 1.00 0.00 +TER +ATOM 445 N1 ACE 73 11.719 19.424 11.477 1.00 0.00 +ATOM 446 C2 ACE 73 12.289 20.399 11.592 1.00 0.00 +ATOM 447 C3 ACE 73 13.026 21.659 11.742 1.00 0.00 +ATOM 448 H4 ACE 73 13.473 21.931 10.795 1.00 0.00 +ATOM 449 H5 ACE 73 12.347 22.440 12.057 1.00 0.00 +ATOM 450 H6 ACE 73 13.803 21.537 12.485 1.00 0.00 +TER +ATOM 451 N1 ACE 74 20.509 1.150 5.486 1.00 0.00 +ATOM 452 C2 ACE 74 19.702 1.921 5.689 1.00 0.00 +ATOM 453 C3 ACE 74 18.657 2.919 5.952 1.00 0.00 +ATOM 454 H4 ACE 74 18.463 3.484 5.050 1.00 0.00 +ATOM 455 H5 ACE 74 17.751 2.419 6.266 1.00 0.00 +ATOM 456 H6 ACE 74 18.988 3.590 6.733 1.00 0.00 +TER +ATOM 457 N1 ACE 75 1.925 19.778 18.559 1.00 0.00 +ATOM 458 C2 ACE 75 1.442 20.659 18.031 1.00 0.00 +ATOM 459 C3 ACE 75 0.818 21.798 17.347 1.00 0.00 +ATOM 460 H4 ACE 75 0.487 22.522 18.080 1.00 0.00 +ATOM 461 H5 ACE 75 1.537 22.261 16.685 1.00 0.00 +ATOM 462 H6 ACE 75 -0.032 21.453 16.773 1.00 0.00 +TER +ATOM 463 N1 ACE 76 14.607 17.390 26.337 1.00 0.00 +ATOM 464 C2 ACE 76 15.535 16.780 26.101 1.00 0.00 +ATOM 465 C3 ACE 76 16.734 15.990 25.796 1.00 0.00 +ATOM 466 H4 ACE 76 17.283 16.462 24.993 1.00 0.00 +ATOM 467 H5 ACE 76 17.362 15.932 26.675 1.00 0.00 +ATOM 468 H6 ACE 76 16.443 14.992 25.495 1.00 0.00 +TER +ATOM 469 N1 ACE 77 11.023 3.497 2.712 1.00 0.00 +ATOM 470 C2 ACE 77 12.025 3.682 3.212 1.00 0.00 +ATOM 471 C3 ACE 77 13.321 3.923 3.859 1.00 0.00 +ATOM 472 H4 ACE 77 14.111 3.850 3.123 1.00 0.00 +ATOM 473 H5 ACE 77 13.328 4.912 4.298 1.00 0.00 +ATOM 474 H6 ACE 77 13.481 3.184 4.632 1.00 0.00 +TER +ATOM 475 N1 ACE 78 14.252 0.000 12.902 1.00 0.00 +ATOM 476 C2 ACE 78 15.349 0.271 13.008 1.00 0.00 +ATOM 477 C3 ACE 78 16.768 0.621 13.147 1.00 0.00 +ATOM 478 H4 ACE 78 17.273 0.461 12.203 1.00 0.00 +ATOM 479 H5 ACE 78 16.858 1.661 13.431 1.00 0.00 +ATOM 480 H6 ACE 78 17.221 -0.001 13.908 1.00 0.00 +TER +ATOM 481 N1 ACE 79 10.155 19.646 24.402 1.00 0.00 +ATOM 482 C2 ACE 79 9.776 20.439 25.120 1.00 0.00 +ATOM 483 C3 ACE 79 9.287 21.464 26.050 1.00 0.00 +ATOM 484 H4 ACE 79 8.314 21.808 25.728 1.00 0.00 +ATOM 485 H5 ACE 79 9.210 21.044 27.043 1.00 0.00 +ATOM 486 H6 ACE 79 9.977 22.298 26.063 1.00 0.00 +TER +ATOM 487 N1 ACE 80 5.523 17.787 5.327 1.00 0.00 +ATOM 488 C2 ACE 80 4.767 16.965 5.125 1.00 0.00 +ATOM 489 C3 ACE 80 3.789 15.902 4.866 1.00 0.00 +ATOM 490 H4 ACE 80 4.010 15.432 3.917 1.00 0.00 +ATOM 491 H5 ACE 80 3.841 15.162 5.654 1.00 0.00 +ATOM 492 H6 ACE 80 2.794 16.326 4.835 1.00 0.00 +TER +ATOM 493 N1 ACE 81 15.582 1.525 17.310 1.00 0.00 +ATOM 494 C2 ACE 81 16.205 1.344 18.241 1.00 0.00 +ATOM 495 C3 ACE 81 17.010 1.110 19.447 1.00 0.00 +ATOM 496 H4 ACE 81 17.964 1.610 19.346 1.00 0.00 +ATOM 497 H5 ACE 81 16.489 1.499 20.311 1.00 0.00 +ATOM 498 H6 ACE 81 17.172 0.048 19.572 1.00 0.00 +TER +ATOM 499 N1 ACE 82 10.451 18.913 9.209 1.00 0.00 +ATOM 500 C2 ACE 82 10.748 17.817 9.211 1.00 0.00 +ATOM 501 C3 ACE 82 11.131 16.400 9.214 1.00 0.00 +ATOM 502 H4 ACE 82 11.613 16.155 8.277 1.00 0.00 +ATOM 503 H5 ACE 82 11.815 16.212 10.031 1.00 0.00 +ATOM 504 H6 ACE 82 10.247 15.787 9.335 1.00 0.00 +TER +ATOM 505 N1 ACE 83 18.752 27.920 24.127 1.00 0.00 +ATOM 506 C2 ACE 83 17.719 28.263 23.804 1.00 0.00 +ATOM 507 C3 ACE 83 16.383 28.704 23.386 1.00 0.00 +ATOM 508 H4 ACE 83 16.476 29.431 22.591 1.00 0.00 +ATOM 509 H5 ACE 83 15.815 27.854 23.033 1.00 0.00 +ATOM 510 H6 ACE 83 15.873 29.155 24.228 1.00 0.00 +TER +ATOM 511 N1 ACE 84 0.000 1.526 4.130 1.00 0.00 +ATOM 512 C2 ACE 84 0.312 1.175 3.097 1.00 0.00 +ATOM 513 C3 ACE 84 0.714 0.721 1.760 1.00 0.00 +ATOM 514 H4 ACE 84 1.693 0.265 1.813 1.00 0.00 +ATOM 515 H5 ACE 84 -0.001 -0.003 1.393 1.00 0.00 +ATOM 516 H6 ACE 84 0.748 1.568 1.086 1.00 0.00 +TER +ATOM 517 N1 ACE 85 14.182 16.279 20.640 1.00 0.00 +ATOM 518 C2 ACE 85 14.144 15.331 21.263 1.00 0.00 +ATOM 519 C3 ACE 85 14.095 14.105 22.070 1.00 0.00 +ATOM 520 H4 ACE 85 14.107 13.243 21.417 1.00 0.00 +ATOM 521 H5 ACE 85 14.953 14.070 22.727 1.00 0.00 +ATOM 522 H6 ACE 85 13.188 14.097 22.660 1.00 0.00 +TER +ATOM 523 N1 ACE 86 2.377 7.693 0.007 1.00 0.00 +ATOM 524 C2 ACE 86 3.492 7.596 0.198 1.00 0.00 +ATOM 525 C3 ACE 86 4.933 7.472 0.446 1.00 0.00 +ATOM 526 H4 ACE 86 5.297 6.553 0.006 1.00 0.00 +ATOM 527 H5 ACE 86 5.450 8.312 0.002 1.00 0.00 +ATOM 528 H6 ACE 86 5.117 7.458 1.512 1.00 0.00 +TER +ATOM 529 N1 ACE 87 26.593 14.779 12.308 1.00 0.00 +ATOM 530 C2 ACE 87 26.298 15.761 11.822 1.00 0.00 +ATOM 531 C3 ACE 87 25.917 17.031 11.193 1.00 0.00 +ATOM 532 H4 ACE 87 25.404 17.652 11.915 1.00 0.00 +ATOM 533 H5 ACE 87 26.804 17.542 10.843 1.00 0.00 +ATOM 534 H6 ACE 87 25.260 16.836 10.355 1.00 0.00 +TER +ATOM 535 N1 ACE 88 19.891 18.081 2.776 1.00 0.00 +ATOM 536 C2 ACE 88 18.795 17.898 2.544 1.00 0.00 +ATOM 537 C3 ACE 88 17.378 17.661 2.245 1.00 0.00 +ATOM 538 H4 ACE 88 17.247 17.557 1.176 1.00 0.00 +ATOM 539 H5 ACE 88 17.050 16.756 2.738 1.00 0.00 +ATOM 540 H6 ACE 88 16.790 18.498 2.599 1.00 0.00 +TER +ATOM 541 N1 ACE 89 13.018 26.133 9.569 1.00 0.00 +ATOM 542 C2 ACE 89 13.520 26.959 10.165 1.00 0.00 +ATOM 543 C3 ACE 89 14.169 28.027 10.934 1.00 0.00 +ATOM 544 H4 ACE 89 14.800 27.590 11.697 1.00 0.00 +ATOM 545 H5 ACE 89 14.771 28.635 10.273 1.00 0.00 +ATOM 546 H6 ACE 89 13.414 28.644 11.403 1.00 0.00 +TER +ATOM 547 N1 ACE 90 17.380 22.891 30.000 1.00 0.00 +ATOM 548 C2 ACE 90 16.356 22.629 29.585 1.00 0.00 +ATOM 549 C3 ACE 90 15.033 22.288 29.049 1.00 0.00 +ATOM 550 H4 ACE 90 14.931 22.697 28.052 1.00 0.00 +ATOM 551 H5 ACE 90 14.923 21.213 29.011 1.00 0.00 +ATOM 552 H6 ACE 90 14.266 22.706 29.688 1.00 0.00 +TER +ATOM 553 N1 ACE 91 22.597 23.004 16.416 1.00 0.00 +ATOM 554 C2 ACE 91 22.096 21.989 16.330 1.00 0.00 +ATOM 555 C3 ACE 91 21.448 20.677 16.216 1.00 0.00 +ATOM 556 H4 ACE 91 21.421 20.202 17.188 1.00 0.00 +ATOM 557 H5 ACE 91 20.438 20.802 15.849 1.00 0.00 +ATOM 558 H6 ACE 91 22.007 20.056 15.528 1.00 0.00 +TER +ATOM 559 N1 ACE 92 13.633 7.729 14.486 1.00 0.00 +ATOM 560 C2 ACE 92 14.026 8.651 13.953 1.00 0.00 +ATOM 561 C3 ACE 92 14.535 9.844 13.265 1.00 0.00 +ATOM 562 H4 ACE 92 14.008 9.973 12.329 1.00 0.00 +ATOM 563 H5 ACE 92 14.381 10.714 13.889 1.00 0.00 +ATOM 564 H6 ACE 92 15.593 9.724 13.070 1.00 0.00 +TER +ATOM 565 N1 ACE 93 29.080 14.172 4.251 1.00 0.00 +ATOM 566 C2 ACE 93 28.073 13.670 4.399 1.00 0.00 +ATOM 567 C3 ACE 93 26.770 13.021 4.591 1.00 0.00 +ATOM 568 H4 ACE 93 26.295 12.874 3.630 1.00 0.00 +ATOM 569 H5 ACE 93 26.911 12.063 5.074 1.00 0.00 +ATOM 570 H6 ACE 93 26.142 13.648 5.211 1.00 0.00 +TER +ATOM 571 N1 ACE 94 21.216 2.287 18.525 1.00 0.00 +ATOM 572 C2 ACE 94 22.298 2.211 18.193 1.00 0.00 +ATOM 573 C3 ACE 94 23.699 2.111 17.763 1.00 0.00 +ATOM 574 H4 ACE 94 24.031 3.072 17.392 1.00 0.00 +ATOM 575 H5 ACE 94 24.314 1.817 18.603 1.00 0.00 +ATOM 576 H6 ACE 94 23.784 1.373 16.977 1.00 0.00 +TER +ATOM 577 N1 ACE 95 25.872 12.833 0.485 1.00 0.00 +ATOM 578 C2 ACE 95 26.975 12.602 0.612 1.00 0.00 +ATOM 579 C3 ACE 95 28.404 12.304 0.776 1.00 0.00 +ATOM 580 H4 ACE 95 28.562 11.237 0.687 1.00 0.00 +ATOM 581 H5 ACE 95 28.970 12.817 0.011 1.00 0.00 +ATOM 582 H6 ACE 95 28.732 12.636 1.752 1.00 0.00 +TER +ATOM 583 N1 ACE 96 16.136 8.029 4.780 1.00 0.00 +ATOM 584 C2 ACE 96 17.227 8.195 4.516 1.00 0.00 +ATOM 585 C3 ACE 96 18.638 8.409 4.174 1.00 0.00 +ATOM 586 H4 ACE 96 19.052 9.179 4.812 1.00 0.00 +ATOM 587 H5 ACE 96 19.189 7.489 4.316 1.00 0.00 +ATOM 588 H6 ACE 96 18.716 8.720 3.140 1.00 0.00 +TER +ATOM 589 N1 ACE 97 15.025 25.420 28.796 1.00 0.00 +ATOM 590 C2 ACE 97 15.386 25.386 27.721 1.00 0.00 +ATOM 591 C3 ACE 97 15.855 25.343 26.330 1.00 0.00 +ATOM 592 H4 ACE 97 15.113 24.852 25.715 1.00 0.00 +ATOM 593 H5 ACE 97 16.012 26.351 25.970 1.00 0.00 +ATOM 594 H6 ACE 97 16.785 24.793 26.280 1.00 0.00 +TER +ATOM 595 N1 ACE 98 8.427 17.604 23.410 1.00 0.00 +ATOM 596 C2 ACE 98 7.862 17.716 24.388 1.00 0.00 +ATOM 597 C3 ACE 98 7.131 17.862 25.653 1.00 0.00 +ATOM 598 H4 ACE 98 7.820 17.768 26.481 1.00 0.00 +ATOM 599 H5 ACE 98 6.657 18.834 25.687 1.00 0.00 +ATOM 600 H6 ACE 98 6.376 17.090 25.724 1.00 0.00 +TER +ATOM 601 N1 ACE 99 8.172 14.947 13.057 1.00 0.00 +ATOM 602 C2 ACE 99 7.403 14.122 13.188 1.00 0.00 +ATOM 603 C3 ACE 99 6.408 13.056 13.357 1.00 0.00 +ATOM 604 H4 ACE 99 6.905 12.095 13.349 1.00 0.00 +ATOM 605 H5 ACE 99 5.893 13.188 14.298 1.00 0.00 +ATOM 606 H6 ACE 99 5.693 13.097 12.545 1.00 0.00 +TER +ATOM 607 N1 ACE 100 9.236 7.955 2.733 1.00 0.00 +ATOM 608 C2 ACE 100 8.587 7.735 3.637 1.00 0.00 +ATOM 609 C3 ACE 100 7.747 7.450 4.807 1.00 0.00 +ATOM 610 H4 ACE 100 8.376 7.218 5.655 1.00 0.00 +ATOM 611 H5 ACE 100 7.140 8.316 5.035 1.00 0.00 +ATOM 612 H6 ACE 100 7.104 6.606 4.593 1.00 0.00 +TER +ATOM 613 N1 ACE 101 0.787 30.004 16.743 1.00 0.00 +ATOM 614 C2 ACE 101 1.703 29.642 17.308 1.00 0.00 +ATOM 615 C3 ACE 101 2.887 29.175 18.038 1.00 0.00 +ATOM 616 H4 ACE 101 2.613 28.937 19.057 1.00 0.00 +ATOM 617 H5 ACE 101 3.283 28.291 17.556 1.00 0.00 +ATOM 618 H6 ACE 101 3.640 29.952 18.040 1.00 0.00 +TER +ATOM 619 N1 ACE 102 14.015 20.430 1.491 1.00 0.00 +ATOM 620 C2 ACE 102 14.699 21.309 1.273 1.00 0.00 +ATOM 621 C3 ACE 102 15.584 22.446 0.990 1.00 0.00 +ATOM 622 H4 ACE 102 15.659 23.072 1.869 1.00 0.00 +ATOM 623 H5 ACE 102 16.566 22.082 0.722 1.00 0.00 +ATOM 624 H6 ACE 102 15.178 23.024 0.170 1.00 0.00 +TER +ATOM 625 N1 ACE 103 26.469 9.854 5.513 1.00 0.00 +ATOM 626 C2 ACE 103 27.529 9.569 5.227 1.00 0.00 +ATOM 627 C3 ACE 103 28.901 9.201 4.857 1.00 0.00 +ATOM 628 H4 ACE 103 28.891 8.262 4.320 1.00 0.00 +ATOM 629 H5 ACE 103 29.325 9.972 4.227 1.00 0.00 +ATOM 630 H6 ACE 103 29.501 9.097 5.751 1.00 0.00 +TER +ATOM 631 N1 ACE 104 20.454 23.483 22.925 1.00 0.00 +ATOM 632 C2 ACE 104 20.141 24.474 23.381 1.00 0.00 +ATOM 633 C3 ACE 104 19.736 25.756 23.971 1.00 0.00 +ATOM 634 H4 ACE 104 20.038 26.565 23.319 1.00 0.00 +ATOM 635 H5 ACE 104 18.662 25.775 24.093 1.00 0.00 +ATOM 636 H6 ACE 104 20.211 25.875 24.936 1.00 0.00 +TER +ATOM 637 N1 ACE 105 2.068 17.374 17.617 1.00 0.00 +ATOM 638 C2 ACE 105 2.168 17.604 18.723 1.00 0.00 +ATOM 639 C3 ACE 105 2.299 17.903 20.155 1.00 0.00 +ATOM 640 H4 ACE 105 2.390 16.979 20.709 1.00 0.00 +ATOM 641 H5 ACE 105 3.179 18.510 20.319 1.00 0.00 +ATOM 642 H6 ACE 105 1.422 18.440 20.493 1.00 0.00 +TER +ATOM 643 N1 ACE 106 15.317 4.599 8.886 1.00 0.00 +ATOM 644 C2 ACE 106 15.556 4.287 9.950 1.00 0.00 +ATOM 645 C3 ACE 106 15.867 3.882 11.327 1.00 0.00 +ATOM 646 H4 ACE 106 14.981 3.976 11.939 1.00 0.00 +ATOM 647 H5 ACE 106 16.204 2.854 11.335 1.00 0.00 +ATOM 648 H6 ACE 106 16.647 4.519 11.723 1.00 0.00 +TER +ATOM 649 N1 ACE 107 28.563 29.207 23.494 1.00 0.00 +ATOM 650 C2 ACE 107 27.754 28.594 24.002 1.00 0.00 +ATOM 651 C3 ACE 107 26.708 27.801 24.660 1.00 0.00 +ATOM 652 H4 ACE 107 26.748 26.782 24.300 1.00 0.00 +ATOM 653 H5 ACE 107 26.865 27.812 25.730 1.00 0.00 +ATOM 654 H6 ACE 107 25.738 28.225 24.433 1.00 0.00 +TER +ATOM 655 N1 ACE 108 25.113 2.928 12.566 1.00 0.00 +ATOM 656 C2 ACE 108 24.554 3.879 12.301 1.00 0.00 +ATOM 657 C3 ACE 108 23.832 5.111 11.960 1.00 0.00 +ATOM 658 H4 ACE 108 22.962 4.866 11.365 1.00 0.00 +ATOM 659 H5 ACE 108 23.519 5.610 12.867 1.00 0.00 +ATOM 660 H6 ACE 108 24.482 5.766 11.394 1.00 0.00 +TER +ATOM 661 N1 ACE 109 12.248 25.240 12.767 1.00 0.00 +ATOM 662 C2 ACE 109 12.144 25.895 13.688 1.00 0.00 +ATOM 663 C3 ACE 109 12.010 26.744 14.878 1.00 0.00 +ATOM 664 H4 ACE 109 12.050 26.129 15.767 1.00 0.00 +ATOM 665 H5 ACE 109 12.816 27.464 14.902 1.00 0.00 +ATOM 666 H6 ACE 109 11.062 27.266 14.844 1.00 0.00 +TER +ATOM 667 N1 ACE 110 12.933 13.007 6.149 1.00 0.00 +ATOM 668 C2 ACE 110 12.753 13.934 5.519 1.00 0.00 +ATOM 669 C3 ACE 110 12.519 15.134 4.706 1.00 0.00 +ATOM 670 H4 ACE 110 12.345 14.844 3.678 1.00 0.00 +ATOM 671 H5 ACE 110 11.655 15.663 5.083 1.00 0.00 +ATOM 672 H6 ACE 110 13.387 15.778 4.756 1.00 0.00 +TER +ATOM 673 N1 ACE 111 10.906 26.784 1.116 1.00 0.00 +ATOM 674 C2 ACE 111 11.636 27.602 1.408 1.00 0.00 +ATOM 675 C3 ACE 111 12.581 28.661 1.785 1.00 0.00 +ATOM 676 H4 ACE 111 12.539 28.818 2.855 1.00 0.00 +ATOM 677 H5 ACE 111 13.583 28.368 1.503 1.00 0.00 +ATOM 678 H6 ACE 111 12.316 29.579 1.277 1.00 0.00 +TER +ATOM 679 N1 ACE 112 20.102 7.959 13.122 1.00 0.00 +ATOM 680 C2 ACE 112 20.588 8.732 13.796 1.00 0.00 +ATOM 681 C3 ACE 112 21.216 9.732 14.668 1.00 0.00 +ATOM 682 H4 ACE 112 21.972 9.256 15.277 1.00 0.00 +ATOM 683 H5 ACE 112 21.673 10.503 14.063 1.00 0.00 +ATOM 684 H6 ACE 112 20.464 10.175 15.309 1.00 0.00 +TER +ATOM 685 N1 ACE 113 23.912 23.079 3.099 1.00 0.00 +ATOM 686 C2 ACE 113 22.885 23.258 3.547 1.00 0.00 +ATOM 687 C3 ACE 113 21.556 23.488 4.127 1.00 0.00 +ATOM 688 H4 ACE 113 20.894 23.882 3.367 1.00 0.00 +ATOM 689 H5 ACE 113 21.159 22.555 4.502 1.00 0.00 +ATOM 690 H6 ACE 113 21.635 24.199 4.939 1.00 0.00 +TER +ATOM 691 N1 ACE 114 10.719 23.949 13.949 1.00 0.00 +ATOM 692 C2 ACE 114 9.881 24.660 13.664 1.00 0.00 +ATOM 693 C3 ACE 114 8.797 25.579 13.296 1.00 0.00 +ATOM 694 H4 ACE 114 9.044 26.074 12.367 1.00 0.00 +ATOM 695 H5 ACE 114 7.877 25.023 13.175 1.00 0.00 +ATOM 696 H6 ACE 114 8.670 26.318 14.076 1.00 0.00 +TER +ATOM 697 N1 ACE 115 29.999 16.606 18.226 1.00 0.00 +ATOM 698 C2 ACE 115 29.104 15.909 18.252 1.00 0.00 +ATOM 699 C3 ACE 115 27.945 15.009 18.284 1.00 0.00 +ATOM 700 H4 ACE 115 28.062 14.299 19.093 1.00 0.00 +ATOM 701 H5 ACE 115 27.043 15.585 18.439 1.00 0.00 +ATOM 702 H6 ACE 115 27.876 14.475 17.345 1.00 0.00 +TER +ATOM 703 N1 ACE 116 9.027 8.496 13.195 1.00 0.00 +ATOM 704 C2 ACE 116 9.394 7.470 12.876 1.00 0.00 +ATOM 705 C3 ACE 116 9.869 6.143 12.464 1.00 0.00 +ATOM 706 H4 ACE 116 10.125 6.162 11.414 1.00 0.00 +ATOM 707 H5 ACE 116 10.742 5.876 13.043 1.00 0.00 +ATOM 708 H6 ACE 116 9.088 5.413 12.632 1.00 0.00 +TER +ATOM 709 N1 ACE 117 5.081 23.432 0.004 1.00 0.00 +ATOM 710 C2 ACE 117 5.689 23.047 0.881 1.00 0.00 +ATOM 711 C3 ACE 117 6.476 22.550 2.016 1.00 0.00 +ATOM 712 H4 ACE 117 6.974 21.632 1.735 1.00 0.00 +ATOM 713 H5 ACE 117 7.215 23.289 2.295 1.00 0.00 +ATOM 714 H6 ACE 117 5.820 22.361 2.855 1.00 0.00 +TER +ATOM 715 N1 ACE 118 18.048 13.080 5.771 1.00 0.00 +ATOM 716 C2 ACE 118 18.591 13.860 5.151 1.00 0.00 +ATOM 717 C3 ACE 118 19.293 14.870 4.348 1.00 0.00 +ATOM 718 H4 ACE 118 20.053 15.346 4.953 1.00 0.00 +ATOM 719 H5 ACE 118 19.757 14.394 3.495 1.00 0.00 +ATOM 720 H6 ACE 118 18.586 15.614 4.006 1.00 0.00 +TER +ATOM 721 N1 ACE 119 2.235 13.234 16.049 1.00 0.00 +ATOM 722 C2 ACE 119 2.666 12.266 15.643 1.00 0.00 +ATOM 723 C3 ACE 119 3.223 11.014 15.117 1.00 0.00 +ATOM 724 H4 ACE 119 3.367 10.313 15.929 1.00 0.00 +ATOM 725 H5 ACE 119 2.540 10.590 14.393 1.00 0.00 +ATOM 726 H6 ACE 119 4.174 11.214 14.641 1.00 0.00 +TER +ATOM 727 N1 ACE 120 16.050 3.293 29.512 1.00 0.00 +ATOM 728 C2 ACE 120 15.278 3.790 28.846 1.00 0.00 +ATOM 729 C3 ACE 120 14.279 4.433 27.984 1.00 0.00 +ATOM 730 H4 ACE 120 14.266 3.945 27.019 1.00 0.00 +ATOM 731 H5 ACE 120 13.302 4.353 28.441 1.00 0.00 +ATOM 732 H6 ACE 120 14.532 5.477 27.855 1.00 0.00 +TER +ATOM 733 N1 ACE 121 0.005 20.913 24.496 1.00 0.00 +ATOM 734 C2 ACE 121 0.687 21.806 24.656 1.00 0.00 +ATOM 735 C3 ACE 121 1.569 22.961 24.864 1.00 0.00 +ATOM 736 H4 ACE 121 1.943 23.306 23.910 1.00 0.00 +ATOM 737 H5 ACE 121 1.014 23.758 25.342 1.00 0.00 +ATOM 738 H6 ACE 121 2.400 22.672 25.494 1.00 0.00 +TER +ATOM 739 N1 ACE 122 14.174 12.886 3.954 1.00 0.00 +ATOM 740 C2 ACE 122 13.835 11.837 3.685 1.00 0.00 +ATOM 741 C3 ACE 122 13.396 10.480 3.335 1.00 0.00 +ATOM 742 H4 ACE 122 13.819 9.772 4.035 1.00 0.00 +ATOM 743 H5 ACE 122 12.316 10.427 3.378 1.00 0.00 +ATOM 744 H6 ACE 122 13.729 10.240 2.334 1.00 0.00 +TER +ATOM 745 N1 ACE 123 9.078 10.878 25.362 1.00 0.00 +ATOM 746 C2 ACE 123 8.264 11.285 26.041 1.00 0.00 +ATOM 747 C3 ACE 123 7.212 11.812 26.919 1.00 0.00 +ATOM 748 H4 ACE 123 6.254 11.728 26.425 1.00 0.00 +ATOM 749 H5 ACE 123 7.193 11.246 27.840 1.00 0.00 +ATOM 750 H6 ACE 123 7.413 12.852 27.140 1.00 0.00 +TER +ATOM 751 N1 ACE 124 2.958 3.877 10.963 1.00 0.00 +ATOM 752 C2 ACE 124 3.064 2.850 11.433 1.00 0.00 +ATOM 753 C3 ACE 124 3.202 1.521 12.043 1.00 0.00 +ATOM 754 H4 ACE 124 2.450 0.858 11.636 1.00 0.00 +ATOM 755 H5 ACE 124 4.185 1.125 11.828 1.00 0.00 +ATOM 756 H6 ACE 124 3.071 1.600 13.114 1.00 0.00 +TER +ATOM 757 N1 ACE 125 23.777 0.431 5.975 1.00 0.00 +ATOM 758 C2 ACE 125 23.392 1.486 6.134 1.00 0.00 +ATOM 759 C3 ACE 125 22.893 2.852 6.340 1.00 0.00 +ATOM 760 H4 ACE 125 22.871 3.375 5.393 1.00 0.00 +ATOM 761 H5 ACE 125 21.895 2.814 6.754 1.00 0.00 +ATOM 762 H6 ACE 125 23.548 3.376 7.024 1.00 0.00 +TER +ATOM 763 N1 ACE 126 18.482 10.321 20.508 1.00 0.00 +ATOM 764 C2 ACE 126 18.100 11.328 20.867 1.00 0.00 +ATOM 765 C3 ACE 126 17.606 12.629 21.333 1.00 0.00 +ATOM 766 H4 ACE 126 17.695 13.355 20.536 1.00 0.00 +ATOM 767 H5 ACE 126 16.569 12.539 21.625 1.00 0.00 +ATOM 768 H6 ACE 126 18.193 12.955 22.182 1.00 0.00 +TER +ATOM 769 N1 ACE 127 21.637 17.862 18.331 1.00 0.00 +ATOM 770 C2 ACE 127 21.600 16.992 19.058 1.00 0.00 +ATOM 771 C3 ACE 127 21.553 15.866 20.000 1.00 0.00 +ATOM 772 H4 ACE 127 20.843 15.130 19.646 1.00 0.00 +ATOM 773 H5 ACE 127 22.533 15.416 20.074 1.00 0.00 +ATOM 774 H6 ACE 127 21.245 16.223 20.974 1.00 0.00 +TER +ATOM 775 N1 ACE 128 17.680 26.569 11.556 1.00 0.00 +ATOM 776 C2 ACE 128 17.828 26.054 10.556 1.00 0.00 +ATOM 777 C3 ACE 128 18.020 25.386 9.262 1.00 0.00 +ATOM 778 H4 ACE 128 18.520 26.060 8.579 1.00 0.00 +ATOM 779 H5 ACE 128 18.623 24.499 9.399 1.00 0.00 +ATOM 780 H6 ACE 128 17.057 25.109 8.853 1.00 0.00 +TER +ATOM 781 N1 ACE 129 1.605 5.164 24.171 1.00 0.00 +ATOM 782 C2 ACE 129 2.277 6.044 24.420 1.00 0.00 +ATOM 783 C3 ACE 129 3.146 7.182 24.744 1.00 0.00 +ATOM 784 H4 ACE 129 3.439 7.683 23.831 1.00 0.00 +ATOM 785 H5 ACE 129 2.613 7.875 25.380 1.00 0.00 +ATOM 786 H6 ACE 129 4.030 6.826 25.259 1.00 0.00 +TER +ATOM 787 N1 ACE 130 2.219 7.419 8.862 1.00 0.00 +ATOM 788 C2 ACE 130 1.703 8.353 8.475 1.00 0.00 +ATOM 789 C3 ACE 130 1.036 9.561 7.974 1.00 0.00 +ATOM 790 H4 ACE 130 1.022 10.314 8.751 1.00 0.00 +ATOM 791 H5 ACE 130 1.571 9.940 7.115 1.00 0.00 +ATOM 792 H6 ACE 130 0.020 9.320 7.689 1.00 0.00 +TER +ATOM 793 N1 ACE 131 21.830 6.771 6.529 1.00 0.00 +ATOM 794 C2 ACE 131 20.719 6.597 6.682 1.00 0.00 +ATOM 795 C3 ACE 131 19.282 6.371 6.880 1.00 0.00 +ATOM 796 H4 ACE 131 18.805 7.302 7.152 1.00 0.00 +ATOM 797 H5 ACE 131 18.846 5.997 5.964 1.00 0.00 +ATOM 798 H6 ACE 131 19.136 5.647 7.671 1.00 0.00 +TER +ATOM 799 N1 ACE 132 21.170 7.086 26.841 1.00 0.00 +ATOM 800 C2 ACE 132 20.749 7.927 27.476 1.00 0.00 +ATOM 801 C3 ACE 132 20.203 9.014 28.298 1.00 0.00 +ATOM 802 H4 ACE 132 20.647 9.953 27.996 1.00 0.00 +ATOM 803 H5 ACE 132 19.131 9.064 28.167 1.00 0.00 +ATOM 804 H6 ACE 132 20.430 8.828 29.340 1.00 0.00 +TER +ATOM 805 N1 ACE 133 3.458 21.886 23.184 1.00 0.00 +ATOM 806 C2 ACE 133 4.055 21.135 23.790 1.00 0.00 +ATOM 807 C3 ACE 133 4.827 20.165 24.576 1.00 0.00 +ATOM 808 H4 ACE 133 5.273 19.437 23.912 1.00 0.00 +ATOM 809 H5 ACE 133 5.605 20.679 25.123 1.00 0.00 +ATOM 810 H6 ACE 133 4.170 19.660 25.272 1.00 0.00 +TER +ATOM 811 N1 ACE 134 19.599 19.445 29.979 1.00 0.00 +ATOM 812 C2 ACE 134 20.004 18.408 29.753 1.00 0.00 +ATOM 813 C3 ACE 134 20.525 17.068 29.460 1.00 0.00 +ATOM 814 H4 ACE 134 21.466 16.927 29.974 1.00 0.00 +ATOM 815 H5 ACE 134 19.817 16.323 29.794 1.00 0.00 +ATOM 816 H6 ACE 134 20.680 16.966 28.393 1.00 0.00 +TER +ATOM 817 N1 ACE 135 5.668 16.393 9.111 1.00 0.00 +ATOM 818 C2 ACE 135 6.275 15.856 8.317 1.00 0.00 +ATOM 819 C3 ACE 135 7.061 15.162 7.290 1.00 0.00 +ATOM 820 H4 ACE 135 6.448 15.002 6.413 1.00 0.00 +ATOM 821 H5 ACE 135 7.920 15.763 7.024 1.00 0.00 +ATOM 822 H6 ACE 135 7.394 14.207 7.674 1.00 0.00 +TER +ATOM 823 N1 ACE 136 26.614 7.485 0.513 1.00 0.00 +ATOM 824 C2 ACE 136 25.826 6.758 0.886 1.00 0.00 +ATOM 825 C3 ACE 136 24.807 5.818 1.370 1.00 0.00 +ATOM 826 H4 ACE 136 24.823 4.924 0.761 1.00 0.00 +ATOM 827 H5 ACE 136 25.016 5.556 2.399 1.00 0.00 +ATOM 828 H6 ACE 136 23.831 6.280 1.306 1.00 0.00 +TER +ATOM 829 N1 ACE 137 14.979 3.921 18.973 1.00 0.00 +ATOM 830 C2 ACE 137 16.105 4.049 19.042 1.00 0.00 +ATOM 831 C3 ACE 137 17.561 4.214 19.132 1.00 0.00 +ATOM 832 H4 ACE 137 17.817 5.252 18.967 1.00 0.00 +ATOM 833 H5 ACE 137 17.899 3.912 20.114 1.00 0.00 +ATOM 834 H6 ACE 137 18.041 3.601 18.381 1.00 0.00 +TER +ATOM 835 N1 ACE 138 23.327 8.745 29.920 1.00 0.00 +ATOM 836 C2 ACE 138 23.424 7.774 29.342 1.00 0.00 +ATOM 837 C3 ACE 138 23.548 6.517 28.593 1.00 0.00 +ATOM 838 H4 ACE 138 24.582 6.201 28.587 1.00 0.00 +ATOM 839 H5 ACE 138 22.941 5.755 29.062 1.00 0.00 +ATOM 840 H6 ACE 138 23.212 6.669 27.575 1.00 0.00 +TER +ATOM 841 N1 ACE 139 29.784 11.809 21.926 1.00 0.00 +ATOM 842 C2 ACE 139 28.674 11.884 21.702 1.00 0.00 +ATOM 843 C3 ACE 139 27.239 11.982 21.410 1.00 0.00 +ATOM 844 H4 ACE 139 26.673 11.752 22.303 1.00 0.00 +ATOM 845 H5 ACE 139 27.004 12.986 21.083 1.00 0.00 +ATOM 846 H6 ACE 139 26.980 11.279 20.629 1.00 0.00 +TER +ATOM 847 N1 ACE 140 1.426 26.984 20.024 1.00 0.00 +ATOM 848 C2 ACE 140 1.297 27.560 20.993 1.00 0.00 +ATOM 849 C3 ACE 140 1.131 28.306 22.246 1.00 0.00 +ATOM 850 H4 ACE 140 0.122 28.176 22.613 1.00 0.00 +ATOM 851 H5 ACE 140 1.832 27.936 22.983 1.00 0.00 +ATOM 852 H6 ACE 140 1.317 29.357 22.069 1.00 0.00 +TER +ATOM 853 N1 ACE 141 17.614 1.361 22.214 1.00 0.00 +ATOM 854 C2 ACE 141 18.543 1.947 21.931 1.00 0.00 +ATOM 855 C3 ACE 141 19.745 2.707 21.567 1.00 0.00 +ATOM 856 H4 ACE 141 20.048 2.443 20.562 1.00 0.00 +ATOM 857 H5 ACE 141 19.531 3.766 21.611 1.00 0.00 +ATOM 858 H6 ACE 141 20.545 2.472 22.257 1.00 0.00 +TER +ATOM 859 N1 ACE 142 22.091 22.781 9.588 1.00 0.00 +ATOM 860 C2 ACE 142 21.937 21.678 9.806 1.00 0.00 +ATOM 861 C3 ACE 142 21.737 20.251 10.090 1.00 0.00 +ATOM 862 H4 ACE 142 21.475 19.735 9.177 1.00 0.00 +ATOM 863 H5 ACE 142 22.649 19.832 10.493 1.00 0.00 +ATOM 864 H6 ACE 142 20.938 20.135 10.811 1.00 0.00 +TER +ATOM 865 N1 ACE 143 10.646 21.470 19.302 1.00 0.00 +ATOM 866 C2 ACE 143 11.655 20.952 19.284 1.00 0.00 +ATOM 867 C3 ACE 143 12.960 20.280 19.260 1.00 0.00 +ATOM 868 H4 ACE 143 13.657 20.822 19.886 1.00 0.00 +ATOM 869 H5 ACE 143 12.854 19.270 19.632 1.00 0.00 +ATOM 870 H6 ACE 143 13.334 20.253 18.245 1.00 0.00 +TER +ATOM 871 N1 ACE 144 26.221 21.186 6.124 1.00 0.00 +ATOM 872 C2 ACE 144 25.584 21.831 6.807 1.00 0.00 +ATOM 873 C3 ACE 144 24.758 22.664 7.690 1.00 0.00 +ATOM 874 H4 ACE 144 25.343 23.503 8.044 1.00 0.00 +ATOM 875 H5 ACE 144 23.899 23.029 7.143 1.00 0.00 +ATOM 876 H6 ACE 144 24.425 22.075 8.534 1.00 0.00 +TER +ATOM 877 N1 ACE 145 19.558 23.180 28.238 1.00 0.00 +ATOM 878 C2 ACE 145 19.606 23.200 27.105 1.00 0.00 +ATOM 879 C3 ACE 145 19.668 23.227 25.638 1.00 0.00 +ATOM 880 H4 ACE 145 19.408 22.252 25.248 1.00 0.00 +ATOM 881 H5 ACE 145 18.972 23.964 25.260 1.00 0.00 +ATOM 882 H6 ACE 145 20.671 23.484 25.324 1.00 0.00 +TER +ATOM 883 N1 ACE 146 13.196 12.821 27.861 1.00 0.00 +ATOM 884 C2 ACE 146 12.753 12.041 27.166 1.00 0.00 +ATOM 885 C3 ACE 146 12.180 11.033 26.266 1.00 0.00 +ATOM 886 H4 ACE 146 12.405 10.044 26.642 1.00 0.00 +ATOM 887 H5 ACE 146 11.108 11.162 26.213 1.00 0.00 +ATOM 888 H6 ACE 146 12.606 11.147 25.277 1.00 0.00 +TER +ATOM 889 N1 ACE 147 8.262 21.004 8.856 1.00 0.00 +ATOM 890 C2 ACE 147 7.586 20.097 8.952 1.00 0.00 +ATOM 891 C3 ACE 147 6.712 18.924 9.078 1.00 0.00 +ATOM 892 H4 ACE 147 6.191 18.761 8.145 1.00 0.00 +ATOM 893 H5 ACE 147 7.307 18.053 9.315 1.00 0.00 +ATOM 894 H6 ACE 147 5.991 19.094 9.868 1.00 0.00 +TER +ATOM 895 N1 ACE 148 24.356 26.052 23.098 1.00 0.00 +ATOM 896 C2 ACE 148 24.621 25.268 22.322 1.00 0.00 +ATOM 897 C3 ACE 148 24.962 24.254 21.317 1.00 0.00 +ATOM 898 H4 ACE 148 25.717 23.590 21.716 1.00 0.00 +ATOM 899 H5 ACE 148 24.079 23.684 21.064 1.00 0.00 +ATOM 900 H6 ACE 148 25.344 24.740 20.429 1.00 0.00 +TER +ATOM 901 N1 ACE 149 3.571 6.435 20.889 1.00 0.00 +ATOM 902 C2 ACE 149 3.886 5.379 21.161 1.00 0.00 +ATOM 903 C3 ACE 149 4.293 4.013 21.511 1.00 0.00 +ATOM 904 H4 ACE 149 4.698 4.003 22.514 1.00 0.00 +ATOM 905 H5 ACE 149 3.435 3.356 21.463 1.00 0.00 +ATOM 906 H6 ACE 149 5.047 3.671 20.815 1.00 0.00 +TER +ATOM 907 N1 ACE 150 7.497 26.246 4.473 1.00 0.00 +ATOM 908 C2 ACE 150 8.459 25.666 4.313 1.00 0.00 +ATOM 909 C3 ACE 150 9.704 24.917 4.106 1.00 0.00 +ATOM 910 H4 ACE 150 9.674 24.001 4.681 1.00 0.00 +ATOM 911 H5 ACE 150 9.812 24.679 3.056 1.00 0.00 +ATOM 912 H6 ACE 150 10.545 25.517 4.428 1.00 0.00 +TER +ATOM 913 N1 ACE 151 20.608 0.217 0.050 1.00 0.00 +ATOM 914 C2 ACE 151 19.747 0.879 0.378 1.00 0.00 +ATOM 915 C3 ACE 151 18.633 1.736 0.805 1.00 0.00 +ATOM 916 H4 ACE 151 18.266 2.299 -0.043 1.00 0.00 +ATOM 917 H5 ACE 151 17.836 1.122 1.201 1.00 0.00 +ATOM 918 H6 ACE 151 18.976 2.420 1.570 1.00 0.00 +TER +ATOM 919 N1 ACE 152 23.011 4.725 20.193 1.00 0.00 +ATOM 920 C2 ACE 152 22.051 4.941 19.627 1.00 0.00 +ATOM 921 C3 ACE 152 20.809 5.218 18.895 1.00 0.00 +ATOM 922 H4 ACE 152 20.858 6.208 18.462 1.00 0.00 +ATOM 923 H5 ACE 152 20.682 4.486 18.109 1.00 0.00 +ATOM 924 H6 ACE 152 19.969 5.164 19.576 1.00 0.00 +TER +ATOM 925 N1 ACE 153 1.289 25.765 23.823 1.00 0.00 +ATOM 926 C2 ACE 153 1.022 25.071 22.965 1.00 0.00 +ATOM 927 C3 ACE 153 0.676 24.173 21.857 1.00 0.00 +ATOM 928 H4 ACE 153 1.576 23.892 21.325 1.00 0.00 +ATOM 929 H5 ACE 153 0.197 23.285 22.246 1.00 0.00 +ATOM 930 H6 ACE 153 0.001 24.679 21.179 1.00 0.00 +TER +ATOM 931 N1 ACE 154 24.512 10.163 28.828 1.00 0.00 +ATOM 932 C2 ACE 154 25.329 9.379 28.892 1.00 0.00 +ATOM 933 C3 ACE 154 26.386 8.362 28.974 1.00 0.00 +ATOM 934 H4 ACE 154 27.352 8.848 29.008 1.00 0.00 +ATOM 935 H5 ACE 154 26.249 7.770 29.869 1.00 0.00 +ATOM 936 H6 ACE 154 26.337 7.719 28.105 1.00 0.00 +TER +ATOM 937 N1 ACE 155 2.159 3.928 15.824 1.00 0.00 +ATOM 938 C2 ACE 155 1.779 4.914 15.410 1.00 0.00 +ATOM 939 C3 ACE 155 1.287 6.189 14.872 1.00 0.00 +ATOM 940 H4 ACE 155 1.094 6.873 15.687 1.00 0.00 +ATOM 941 H5 ACE 155 2.032 6.615 14.213 1.00 0.00 +ATOM 942 H6 ACE 155 0.372 6.019 14.320 1.00 0.00 +TER +ATOM 943 N1 ACE 156 3.578 13.727 12.953 1.00 0.00 +ATOM 944 C2 ACE 156 2.657 13.205 12.543 1.00 0.00 +ATOM 945 C3 ACE 156 1.466 12.531 12.012 1.00 0.00 +ATOM 946 H4 ACE 156 1.295 11.615 12.562 1.00 0.00 +ATOM 947 H5 ACE 156 0.607 13.179 12.117 1.00 0.00 +ATOM 948 H6 ACE 156 1.618 12.299 10.966 1.00 0.00 +TER +ATOM 949 N1 ACE 157 18.088 14.581 7.439 1.00 0.00 +ATOM 950 C2 ACE 157 18.951 14.898 8.105 1.00 0.00 +ATOM 951 C3 ACE 157 20.068 15.308 8.965 1.00 0.00 +ATOM 952 H4 ACE 157 19.684 15.842 9.824 1.00 0.00 +ATOM 953 H5 ACE 157 20.609 14.433 9.297 1.00 0.00 +ATOM 954 H6 ACE 157 20.734 15.954 8.408 1.00 0.00 +TER +ATOM 955 N1 ACE 158 16.962 5.864 25.594 1.00 0.00 +ATOM 956 C2 ACE 158 16.590 4.864 25.208 1.00 0.00 +ATOM 957 C3 ACE 158 16.110 3.569 24.708 1.00 0.00 +ATOM 958 H4 ACE 158 15.101 3.399 25.059 1.00 0.00 +ATOM 959 H5 ACE 158 16.120 3.573 23.627 1.00 0.00 +ATOM 960 H6 ACE 158 16.755 2.780 25.072 1.00 0.00 +TER +ATOM 961 N1 ACE 159 25.680 14.859 25.430 1.00 0.00 +ATOM 962 C2 ACE 159 25.912 14.659 26.522 1.00 0.00 +ATOM 963 C3 ACE 159 26.215 14.399 27.935 1.00 0.00 +ATOM 964 H4 ACE 159 25.299 14.419 28.510 1.00 0.00 +ATOM 965 H5 ACE 159 26.680 13.428 28.033 1.00 0.00 +ATOM 966 H6 ACE 159 26.889 15.161 28.306 1.00 0.00 +TER +ATOM 967 N1 ACE 160 19.080 4.621 14.536 1.00 0.00 +ATOM 968 C2 ACE 160 20.127 4.304 14.840 1.00 0.00 +ATOM 969 C3 ACE 160 21.481 3.895 15.233 1.00 0.00 +ATOM 970 H4 ACE 160 21.518 2.819 15.332 1.00 0.00 +ATOM 971 H5 ACE 160 22.188 4.212 14.479 1.00 0.00 +ATOM 972 H6 ACE 160 21.735 4.353 16.181 1.00 0.00 +TER +ATOM 973 N1 ACE 161 19.753 11.546 17.966 1.00 0.00 +ATOM 974 C2 ACE 161 20.158 11.991 17.004 1.00 0.00 +ATOM 975 C3 ACE 161 20.683 12.565 15.758 1.00 0.00 +ATOM 976 H4 ACE 161 20.710 13.643 15.842 1.00 0.00 +ATOM 977 H5 ACE 161 21.682 12.192 15.581 1.00 0.00 +ATOM 978 H6 ACE 161 20.041 12.285 14.933 1.00 0.00 +TER +ATOM 979 N1 ACE 162 19.474 9.694 8.863 1.00 0.00 +ATOM 980 C2 ACE 162 19.414 8.715 9.434 1.00 0.00 +ATOM 981 C3 ACE 162 19.337 7.448 10.172 1.00 0.00 +ATOM 982 H4 ACE 162 18.813 7.605 11.105 1.00 0.00 +ATOM 983 H5 ACE 162 18.805 6.716 9.580 1.00 0.00 +ATOM 984 H6 ACE 162 20.336 7.088 10.377 1.00 0.00 +TER +ATOM 985 N1 ACE 163 2.973 18.867 8.320 1.00 0.00 +ATOM 986 C2 ACE 163 1.839 18.858 8.298 1.00 0.00 +ATOM 987 C3 ACE 163 0.371 18.845 8.268 1.00 0.00 +ATOM 988 H4 ACE 163 -0.011 18.959 9.274 1.00 0.00 +ATOM 989 H5 ACE 163 0.015 19.661 7.653 1.00 0.00 +ATOM 990 H6 ACE 163 0.026 17.906 7.856 1.00 0.00 +TER +ATOM 991 N1 ACE 164 14.901 20.567 26.250 1.00 0.00 +ATOM 992 C2 ACE 164 13.842 20.161 26.213 1.00 0.00 +ATOM 993 C3 ACE 164 12.472 19.635 26.166 1.00 0.00 +ATOM 994 H4 ACE 164 12.233 19.342 25.153 1.00 0.00 +ATOM 995 H5 ACE 164 12.392 18.776 26.818 1.00 0.00 +ATOM 996 H6 ACE 164 11.780 20.401 26.491 1.00 0.00 +TER +ATOM 997 N1 ACE 165 7.448 9.354 11.343 1.00 0.00 +ATOM 998 C2 ACE 165 8.553 9.245 11.109 1.00 0.00 +ATOM 999 C3 ACE 165 9.983 9.104 10.806 1.00 0.00 +ATOM 1000 H4 ACE 165 10.559 9.243 11.712 1.00 0.00 +ATOM 1001 H5 ACE 165 10.172 8.117 10.407 1.00 0.00 +ATOM 1002 H6 ACE 165 10.273 9.850 10.078 1.00 0.00 +TER +ATOM 1003 N1 ACE 166 24.678 14.608 3.182 1.00 0.00 +ATOM 1004 C2 ACE 166 24.762 15.217 2.228 1.00 0.00 +ATOM 1005 C3 ACE 166 24.870 16.006 0.994 1.00 0.00 +ATOM 1006 H4 ACE 166 25.335 15.407 0.223 1.00 0.00 +ATOM 1007 H5 ACE 166 23.883 16.307 0.670 1.00 0.00 +ATOM 1008 H6 ACE 166 25.472 16.885 1.180 1.00 0.00 +TER +ATOM 1009 N1 ACE 167 16.044 22.317 19.998 1.00 0.00 +ATOM 1010 C2 ACE 167 16.910 23.030 20.170 1.00 0.00 +ATOM 1011 C3 ACE 167 18.031 23.952 20.394 1.00 0.00 +ATOM 1012 H4 ACE 167 17.861 24.867 19.841 1.00 0.00 +ATOM 1013 H5 ACE 167 18.109 24.178 21.448 1.00 0.00 +ATOM 1014 H6 ACE 167 18.950 23.492 20.054 1.00 0.00 +TER +ATOM 1015 N1 ACE 168 8.162 14.507 20.204 1.00 0.00 +ATOM 1016 C2 ACE 168 7.277 14.664 19.510 1.00 0.00 +ATOM 1017 C3 ACE 168 6.133 14.867 18.614 1.00 0.00 +ATOM 1018 H4 ACE 168 6.455 15.405 17.733 1.00 0.00 +ATOM 1019 H5 ACE 168 5.728 13.907 18.322 1.00 0.00 +ATOM 1020 H6 ACE 168 5.370 15.439 19.126 1.00 0.00 +TER +ATOM 1021 N1 ACE 169 16.666 16.288 7.259 1.00 0.00 +ATOM 1022 C2 ACE 169 15.775 16.181 7.954 1.00 0.00 +ATOM 1023 C3 ACE 169 14.621 16.043 8.852 1.00 0.00 +ATOM 1024 H4 ACE 169 14.885 15.401 9.682 1.00 0.00 +ATOM 1025 H5 ACE 169 14.336 17.017 9.227 1.00 0.00 +ATOM 1026 H6 ACE 169 13.792 15.609 8.310 1.00 0.00 +TER +ATOM 1027 N1 ACE 170 13.332 29.999 15.608 1.00 0.00 +ATOM 1028 C2 ACE 170 13.418 29.304 16.501 1.00 0.00 +ATOM 1029 C3 ACE 170 13.528 28.404 17.655 1.00 0.00 +ATOM 1030 H4 ACE 170 13.870 28.963 18.516 1.00 0.00 +ATOM 1031 H5 ACE 170 12.561 27.969 17.869 1.00 0.00 +ATOM 1032 H6 ACE 170 14.236 27.617 17.433 1.00 0.00 +TER +ATOM 1033 N1 ACE 171 27.039 14.379 23.620 1.00 0.00 +ATOM 1034 C2 ACE 171 28.097 13.994 23.765 1.00 0.00 +ATOM 1035 C3 ACE 171 29.465 13.495 23.952 1.00 0.00 +ATOM 1036 H4 ACE 171 29.921 13.998 24.794 1.00 0.00 +ATOM 1037 H5 ACE 171 29.439 12.430 24.140 1.00 0.00 +ATOM 1038 H6 ACE 171 30.045 13.689 23.059 1.00 0.00 +TER +ATOM 1039 N1 ACE 172 13.636 12.361 19.457 1.00 0.00 +ATOM 1040 C2 ACE 172 12.906 13.230 19.431 1.00 0.00 +ATOM 1041 C3 ACE 172 11.962 14.353 19.400 1.00 0.00 +ATOM 1042 H4 ACE 172 11.541 14.444 18.407 1.00 0.00 +ATOM 1043 H5 ACE 172 11.167 14.178 20.113 1.00 0.00 +ATOM 1044 H6 ACE 172 12.480 15.268 19.656 1.00 0.00 +TER +ATOM 1045 N1 ACE 173 8.108 7.231 22.961 1.00 0.00 +ATOM 1046 C2 ACE 173 8.834 6.407 23.245 1.00 0.00 +ATOM 1047 C3 ACE 173 9.774 5.341 23.614 1.00 0.00 +ATOM 1048 H4 ACE 173 10.654 5.403 22.988 1.00 0.00 +ATOM 1049 H5 ACE 173 10.060 5.453 24.651 1.00 0.00 +ATOM 1050 H6 ACE 173 9.300 4.378 23.473 1.00 0.00 +TER +ATOM 1051 N1 ACE 174 5.451 4.219 6.019 1.00 0.00 +ATOM 1052 C2 ACE 174 5.198 3.215 5.556 1.00 0.00 +ATOM 1053 C3 ACE 174 4.870 1.915 4.956 1.00 0.00 +ATOM 1054 H4 ACE 174 5.755 1.294 4.934 1.00 0.00 +ATOM 1055 H5 ACE 174 4.104 1.429 5.545 1.00 0.00 +ATOM 1056 H6 ACE 174 4.509 2.064 3.947 1.00 0.00 +TER +ATOM 1057 N1 ACE 175 23.449 8.211 21.528 1.00 0.00 +ATOM 1058 C2 ACE 175 22.548 7.569 21.781 1.00 0.00 +ATOM 1059 C3 ACE 175 21.383 6.738 22.109 1.00 0.00 +ATOM 1060 H4 ACE 175 20.655 6.808 21.312 1.00 0.00 +ATOM 1061 H5 ACE 175 21.694 5.709 22.224 1.00 0.00 +ATOM 1062 H6 ACE 175 20.941 7.086 23.033 1.00 0.00 +TER +ATOM 1063 N1 ACE 176 18.499 26.223 16.923 1.00 0.00 +ATOM 1064 C2 ACE 176 18.163 27.307 16.949 1.00 0.00 +ATOM 1065 C3 ACE 176 17.727 28.708 16.984 1.00 0.00 +ATOM 1066 H4 ACE 176 18.081 29.218 16.098 1.00 0.00 +ATOM 1067 H5 ACE 176 16.647 28.750 17.016 1.00 0.00 +ATOM 1068 H6 ACE 176 18.133 29.191 17.863 1.00 0.00 +TER +ATOM 1069 O WAT 177 17.939 30.067 25.693 1.00 0.00 +ATOM 1070 H1 WAT 177 18.276 29.630 25.411 1.00 0.00 +ATOM 1071 H2 WAT 177 17.321 30.022 25.706 1.00 0.00 +TER +ATOM 1072 O WAT 178 28.266 22.097 15.051 1.00 0.00 +ATOM 1073 H1 WAT 178 28.026 21.528 14.995 1.00 0.00 +ATOM 1074 H2 WAT 178 28.880 22.172 15.093 1.00 0.00 +TER +ATOM 1075 O WAT 179 14.747 8.120 17.220 1.00 0.00 +ATOM 1076 H1 WAT 179 14.792 7.686 16.779 1.00 0.00 +ATOM 1077 H2 WAT 179 15.092 8.634 17.186 1.00 0.00 +TER +ATOM 1078 O WAT 180 12.718 25.026 2.614 1.00 0.00 +ATOM 1079 H1 WAT 180 12.815 25.635 2.551 1.00 0.00 +ATOM 1080 H2 WAT 180 12.159 24.817 2.783 1.00 0.00 +TER +ATOM 1081 O WAT 181 18.601 15.623 21.134 1.00 0.00 +ATOM 1082 H1 WAT 181 18.398 16.063 20.748 1.00 0.00 +ATOM 1083 H2 WAT 181 19.150 15.351 21.034 1.00 0.00 +TER +ATOM 1084 O WAT 182 22.583 12.414 29.540 1.00 0.00 +ATOM 1085 H1 WAT 182 22.593 13.001 29.738 1.00 0.00 +ATOM 1086 H2 WAT 182 22.672 12.288 28.940 1.00 0.00 +TER +ATOM 1087 O WAT 183 25.316 9.134 8.495 1.00 0.00 +ATOM 1088 H1 WAT 183 25.292 8.556 8.272 1.00 0.00 +ATOM 1089 H2 WAT 183 25.028 9.595 8.195 1.00 0.00 +TER +ATOM 1090 O WAT 184 28.236 15.509 1.625 1.00 0.00 +ATOM 1091 H1 WAT 184 28.478 15.413 2.188 1.00 0.00 +ATOM 1092 H2 WAT 184 28.609 15.551 1.130 1.00 0.00 +TER +ATOM 1093 O WAT 185 19.771 29.963 22.359 1.00 0.00 +ATOM 1094 H1 WAT 185 20.236 29.946 21.949 1.00 0.00 +ATOM 1095 H2 WAT 185 19.183 29.953 22.162 1.00 0.00 +TER +ATOM 1096 O WAT 186 9.810 8.943 28.205 1.00 0.00 +ATOM 1097 H1 WAT 186 9.398 9.283 27.892 1.00 0.00 +ATOM 1098 H2 WAT 186 10.155 8.522 27.908 1.00 0.00 +TER +ATOM 1099 O WAT 187 2.734 25.769 17.506 1.00 0.00 +ATOM 1100 H1 WAT 187 2.496 25.207 17.614 1.00 0.00 +ATOM 1101 H2 WAT 187 3.348 25.843 17.463 1.00 0.00 +TER +ATOM 1102 O WAT 188 15.523 28.244 5.006 1.00 0.00 +ATOM 1103 H1 WAT 188 15.472 27.645 4.854 1.00 0.00 +ATOM 1104 H2 WAT 188 15.032 28.551 5.227 1.00 0.00 +TER +ATOM 1105 O WAT 189 11.658 21.831 28.810 1.00 0.00 +ATOM 1106 H1 WAT 189 11.400 21.272 28.882 1.00 0.00 +ATOM 1107 H2 WAT 189 11.319 22.343 28.898 1.00 0.00 +TER +ATOM 1108 O WAT 190 16.913 20.176 29.204 1.00 0.00 +ATOM 1109 H1 WAT 190 17.521 20.212 29.087 1.00 0.00 +ATOM 1110 H2 WAT 190 16.653 19.628 29.331 1.00 0.00 +TER +ATOM 1111 O WAT 191 10.270 2.622 22.570 1.00 0.00 +ATOM 1112 H1 WAT 191 10.887 2.669 22.615 1.00 0.00 +ATOM 1113 H2 WAT 191 9.997 2.067 22.608 1.00 0.00 +TER +ATOM 1114 O WAT 192 28.200 22.332 29.439 1.00 0.00 +ATOM 1115 H1 WAT 192 27.953 21.804 29.229 1.00 0.00 +ATOM 1116 H2 WAT 192 27.978 22.877 29.244 1.00 0.00 +TER +ATOM 1117 O WAT 193 17.769 14.538 30.005 1.00 0.00 +ATOM 1118 H1 WAT 193 17.970 15.123 29.967 1.00 0.00 +ATOM 1119 H2 WAT 193 17.161 14.418 29.998 1.00 0.00 +TER +ATOM 1120 O WAT 194 27.922 1.933 28.915 1.00 0.00 +ATOM 1121 H1 WAT 194 28.523 2.068 28.848 1.00 0.00 +ATOM 1122 H2 WAT 194 27.505 2.388 28.967 1.00 0.00 +TER +ATOM 1123 O WAT 195 4.235 12.912 25.961 1.00 0.00 +ATOM 1124 H1 WAT 195 3.862 12.417 25.965 1.00 0.00 +ATOM 1125 H2 WAT 195 4.156 13.363 26.379 1.00 0.00 +TER +ATOM 1126 O WAT 196 13.817 27.566 24.472 1.00 0.00 +ATOM 1127 H1 WAT 196 14.277 27.633 24.881 1.00 0.00 +ATOM 1128 H2 WAT 196 13.362 27.987 24.445 1.00 0.00 +TER +ATOM 1129 O WAT 197 9.287 23.560 11.611 1.00 0.00 +ATOM 1130 H1 WAT 197 9.027 24.060 11.351 1.00 0.00 +ATOM 1131 H2 WAT 197 9.893 23.557 11.739 1.00 0.00 +TER +ATOM 1132 O WAT 198 9.728 15.565 3.811 1.00 0.00 +ATOM 1133 H1 WAT 198 9.435 15.164 3.439 1.00 0.00 +ATOM 1134 H2 WAT 198 9.559 15.616 4.405 1.00 0.00 +TER +ATOM 1135 O WAT 199 15.412 24.946 11.705 1.00 0.00 +ATOM 1136 H1 WAT 199 15.696 25.402 11.394 1.00 0.00 +ATOM 1137 H2 WAT 199 14.811 24.831 11.606 1.00 0.00 +TER +ATOM 1138 O WAT 200 22.590 9.737 7.587 1.00 0.00 +ATOM 1139 H1 WAT 200 22.218 10.232 7.572 1.00 0.00 +ATOM 1140 H2 WAT 200 22.348 9.166 7.601 1.00 0.00 +TER +ATOM 1141 O WAT 201 22.123 19.109 23.503 1.00 0.00 +ATOM 1142 H1 WAT 201 22.632 19.459 23.556 1.00 0.00 +ATOM 1143 H2 WAT 201 22.174 18.506 23.369 1.00 0.00 +TER +ATOM 1144 O WAT 202 4.702 17.690 0.334 1.00 0.00 +ATOM 1145 H1 WAT 202 4.154 17.481 0.135 1.00 0.00 +ATOM 1146 H2 WAT 202 5.214 17.585 0.000 1.00 0.00 +TER +ATOM 1147 O WAT 203 20.333 6.812 15.685 1.00 0.00 +ATOM 1148 H1 WAT 203 20.700 6.750 15.189 1.00 0.00 +ATOM 1149 H2 WAT 203 20.034 6.320 15.914 1.00 0.00 +TER +ATOM 1150 O WAT 204 21.914 24.870 22.147 1.00 0.00 +ATOM 1151 H1 WAT 204 22.319 24.401 22.117 1.00 0.00 +ATOM 1152 H2 WAT 204 22.069 25.428 21.928 1.00 0.00 +TER +ATOM 1153 O WAT 205 23.675 19.842 3.282 1.00 0.00 +ATOM 1154 H1 WAT 205 23.134 20.015 3.035 1.00 0.00 +ATOM 1155 H2 WAT 205 24.035 19.433 2.986 1.00 0.00 +TER +ATOM 1156 O WAT 206 19.555 30.014 27.216 1.00 0.00 +ATOM 1157 H1 WAT 206 20.060 29.725 27.002 1.00 0.00 +ATOM 1158 H2 WAT 206 19.292 29.828 27.746 1.00 0.00 +TER +ATOM 1159 O WAT 207 4.898 21.727 10.387 1.00 0.00 +ATOM 1160 H1 WAT 207 4.509 22.091 10.705 1.00 0.00 +ATOM 1161 H2 WAT 207 5.435 21.551 10.641 1.00 0.00 +TER +ATOM 1162 O WAT 208 27.002 20.022 2.778 1.00 0.00 +ATOM 1163 H1 WAT 208 26.509 20.245 2.475 1.00 0.00 +ATOM 1164 H2 WAT 208 27.399 20.410 3.053 1.00 0.00 +TER +ATOM 1165 O WAT 209 17.400 22.831 17.589 1.00 0.00 +ATOM 1166 H1 WAT 209 17.097 22.339 17.815 1.00 0.00 +ATOM 1167 H2 WAT 209 17.453 23.346 17.929 1.00 0.00 +TER +ATOM 1168 O WAT 210 7.866 19.079 17.549 1.00 0.00 +ATOM 1169 H1 WAT 210 7.441 18.636 17.636 1.00 0.00 +ATOM 1170 H2 WAT 210 7.715 19.674 17.636 1.00 0.00 +TER +ATOM 1171 O WAT 211 27.326 29.604 17.437 1.00 0.00 +ATOM 1172 H1 WAT 211 27.704 30.007 17.716 1.00 0.00 +ATOM 1173 H2 WAT 211 27.517 29.024 17.328 1.00 0.00 +TER +ATOM 1174 O WAT 212 26.545 29.541 0.986 1.00 0.00 +ATOM 1175 H1 WAT 212 25.939 29.670 0.992 1.00 0.00 +ATOM 1176 H2 WAT 212 26.961 30.001 0.991 1.00 0.00 +TER +ATOM 1177 O WAT 213 7.089 1.146 10.636 1.00 0.00 +ATOM 1178 H1 WAT 213 7.624 0.833 10.632 1.00 0.00 +ATOM 1179 H2 WAT 213 6.564 0.862 10.804 1.00 0.00 +TER +ATOM 1180 O WAT 214 22.973 12.488 22.018 1.00 0.00 +ATOM 1181 H1 WAT 214 23.075 12.587 21.415 1.00 0.00 +ATOM 1182 H2 WAT 214 22.613 12.877 22.340 1.00 0.00 +TER +ATOM 1183 O WAT 215 6.644 5.158 18.167 1.00 0.00 +ATOM 1184 H1 WAT 215 6.524 4.580 17.978 1.00 0.00 +ATOM 1185 H2 WAT 215 7.181 5.428 18.016 1.00 0.00 +TER +ATOM 1186 O WAT 216 7.921 19.002 6.403 1.00 0.00 +ATOM 1187 H1 WAT 216 7.878 18.498 6.761 1.00 0.00 +ATOM 1188 H2 WAT 216 7.424 19.364 6.317 1.00 0.00 +TER +ATOM 1189 O WAT 217 10.803 29.746 6.809 1.00 0.00 +ATOM 1190 H1 WAT 217 10.253 29.526 6.625 1.00 0.00 +ATOM 1191 H2 WAT 217 11.286 29.362 6.872 1.00 0.00 +TER +ATOM 1192 O WAT 218 12.158 9.050 18.510 1.00 0.00 +ATOM 1193 H1 WAT 218 12.738 9.146 18.706 1.00 0.00 +ATOM 1194 H2 WAT 218 11.703 8.957 18.921 1.00 0.00 +TER +ATOM 1195 O WAT 219 22.715 25.002 13.825 1.00 0.00 +ATOM 1196 H1 WAT 219 22.589 25.287 14.361 1.00 0.00 +ATOM 1197 H2 WAT 219 23.151 25.230 13.448 1.00 0.00 +TER +ATOM 1198 O WAT 220 20.205 28.500 6.623 1.00 0.00 +ATOM 1199 H1 WAT 220 20.480 28.478 7.178 1.00 0.00 +ATOM 1200 H2 WAT 220 19.838 28.978 6.478 1.00 0.00 +TER +ATOM 1201 O WAT 221 15.418 19.996 4.245 1.00 0.00 +ATOM 1202 H1 WAT 221 16.001 20.155 4.380 1.00 0.00 +ATOM 1203 H2 WAT 221 14.968 20.423 4.260 1.00 0.00 +TER +ATOM 1204 O WAT 222 6.413 2.088 0.804 1.00 0.00 +ATOM 1205 H1 WAT 222 6.334 1.544 1.089 1.00 0.00 +ATOM 1206 H2 WAT 222 6.516 2.601 1.137 1.00 0.00 +TER +ATOM 1207 O WAT 223 19.913 10.474 11.695 1.00 0.00 +ATOM 1208 H1 WAT 223 20.012 10.258 11.122 1.00 0.00 +ATOM 1209 H2 WAT 223 20.143 10.171 12.184 1.00 0.00 +TER +ATOM 1210 O WAT 224 18.664 19.761 22.711 1.00 0.00 +ATOM 1211 H1 WAT 224 19.223 20.011 22.616 1.00 0.00 +ATOM 1212 H2 WAT 224 18.605 19.146 22.768 1.00 0.00 +TER +ATOM 1213 O WAT 225 11.719 17.135 1.801 1.00 0.00 +ATOM 1214 H1 WAT 225 11.619 16.810 1.283 1.00 0.00 +ATOM 1215 H2 WAT 225 11.310 17.566 1.980 1.00 0.00 +TER +ATOM 1216 O WAT 226 2.648 26.280 6.989 1.00 0.00 +ATOM 1217 H1 WAT 226 2.933 25.772 7.201 1.00 0.00 +ATOM 1218 H2 WAT 226 2.085 26.235 6.733 1.00 0.00 +TER +ATOM 1219 O WAT 227 5.846 23.053 7.863 1.00 0.00 +ATOM 1220 H1 WAT 227 5.407 22.638 8.001 1.00 0.00 +ATOM 1221 H2 WAT 227 6.437 22.942 8.016 1.00 0.00 +TER +ATOM 1222 O WAT 228 1.723 25.752 4.213 1.00 0.00 +ATOM 1223 H1 WAT 228 1.810 25.868 3.610 1.00 0.00 +ATOM 1224 H2 WAT 228 1.553 26.210 4.595 1.00 0.00 +TER +ATOM 1225 O WAT 229 1.665 3.277 25.715 1.00 0.00 +ATOM 1226 H1 WAT 229 2.020 3.480 26.181 1.00 0.00 +ATOM 1227 H2 WAT 229 1.129 2.990 25.836 1.00 0.00 +TER +ATOM 1228 O WAT 230 12.606 4.801 25.855 1.00 0.00 +ATOM 1229 H1 WAT 230 12.019 4.994 25.803 1.00 0.00 +ATOM 1230 H2 WAT 230 12.969 4.771 25.353 1.00 0.00 +TER +ATOM 1231 O WAT 231 23.947 0.959 3.267 1.00 0.00 +ATOM 1232 H1 WAT 231 24.410 1.209 3.594 1.00 0.00 +ATOM 1233 H2 WAT 231 23.907 0.343 3.208 1.00 0.00 +TER +ATOM 1234 O WAT 232 18.764 0.000 29.800 1.00 0.00 +ATOM 1235 H1 WAT 232 19.291 0.279 29.970 1.00 0.00 +ATOM 1236 H2 WAT 232 18.223 0.297 29.860 1.00 0.00 +TER +ATOM 1237 O WAT 233 20.604 19.334 25.371 1.00 0.00 +ATOM 1238 H1 WAT 233 21.184 19.278 25.583 1.00 0.00 +ATOM 1239 H2 WAT 233 20.491 19.677 24.867 1.00 0.00 +TER +ATOM 1240 O WAT 234 15.567 7.894 26.335 1.00 0.00 +ATOM 1241 H1 WAT 234 16.163 7.756 26.436 1.00 0.00 +ATOM 1242 H2 WAT 234 15.242 7.575 25.915 1.00 0.00 +TER +ATOM 1243 O WAT 235 28.352 23.730 16.959 1.00 0.00 +ATOM 1244 H1 WAT 235 27.862 23.936 17.278 1.00 0.00 +ATOM 1245 H2 WAT 235 28.904 23.676 17.237 1.00 0.00 +TER +ATOM 1246 O WAT 236 0.691 28.434 27.999 1.00 0.00 +ATOM 1247 H1 WAT 236 0.450 28.706 27.497 1.00 0.00 +ATOM 1248 H2 WAT 236 0.357 28.020 28.318 1.00 0.00 +TER +ATOM 1249 O WAT 237 8.493 22.693 7.074 1.00 0.00 +ATOM 1250 H1 WAT 237 8.592 23.297 6.977 1.00 0.00 +ATOM 1251 H2 WAT 237 8.317 22.328 6.604 1.00 0.00 +TER +ATOM 1252 O WAT 238 11.671 21.471 5.960 1.00 0.00 +ATOM 1253 H1 WAT 238 12.022 21.417 5.451 1.00 0.00 +ATOM 1254 H2 WAT 238 11.074 21.305 5.943 1.00 0.00 +TER +ATOM 1255 O WAT 239 25.331 16.961 30.000 1.00 0.00 +ATOM 1256 H1 WAT 239 25.478 17.560 29.940 1.00 0.00 +ATOM 1257 H2 WAT 239 25.128 16.640 29.509 1.00 0.00 +TER +ATOM 1258 O WAT 240 14.852 19.092 11.837 1.00 0.00 +ATOM 1259 H1 WAT 240 15.025 19.678 11.947 1.00 0.00 +ATOM 1260 H2 WAT 240 14.278 18.971 11.639 1.00 0.00 +TER +ATOM 1261 O WAT 241 23.148 22.856 18.915 1.00 0.00 +ATOM 1262 H1 WAT 241 23.673 23.185 18.917 1.00 0.00 +ATOM 1263 H2 WAT 241 23.165 22.246 19.026 1.00 0.00 +TER +ATOM 1264 O WAT 242 27.086 8.643 17.094 1.00 0.00 +ATOM 1265 H1 WAT 242 27.310 8.108 17.312 1.00 0.00 +ATOM 1266 H2 WAT 242 26.474 8.726 17.042 1.00 0.00 +TER +ATOM 1267 O WAT 243 28.528 13.570 26.439 1.00 0.00 +ATOM 1268 H1 WAT 243 28.017 13.250 26.292 1.00 0.00 +ATOM 1269 H2 WAT 243 28.486 14.073 26.799 1.00 0.00 +TER +ATOM 1270 O WAT 244 24.967 20.655 28.144 1.00 0.00 +ATOM 1271 H1 WAT 244 24.537 20.504 27.723 1.00 0.00 +ATOM 1272 H2 WAT 244 24.795 20.828 28.714 1.00 0.00 +TER +ATOM 1273 O WAT 245 7.818 20.455 23.393 1.00 0.00 +ATOM 1274 H1 WAT 245 7.247 20.513 23.158 1.00 0.00 +ATOM 1275 H2 WAT 245 7.903 20.159 23.931 1.00 0.00 +TER +ATOM 1276 O WAT 246 7.401 26.349 23.168 1.00 0.00 +ATOM 1277 H1 WAT 246 6.821 26.431 23.371 1.00 0.00 +ATOM 1278 H2 WAT 246 7.632 25.776 23.113 1.00 0.00 +TER +ATOM 1279 O WAT 247 17.361 21.611 26.549 1.00 0.00 +ATOM 1280 H1 WAT 247 17.320 21.249 27.051 1.00 0.00 +ATOM 1281 H2 WAT 247 17.665 22.150 26.579 1.00 0.00 +TER +ATOM 1282 O WAT 248 22.003 29.149 4.060 1.00 0.00 +ATOM 1283 H1 WAT 248 22.011 29.768 4.102 1.00 0.00 +ATOM 1284 H2 WAT 248 22.535 28.834 4.019 1.00 0.00 +TER +ATOM 1285 O WAT 249 8.717 29.270 23.643 1.00 0.00 +ATOM 1286 H1 WAT 249 8.501 29.851 23.610 1.00 0.00 +ATOM 1287 H2 WAT 249 8.322 28.794 23.674 1.00 0.00 +TER +ATOM 1288 O WAT 250 20.135 9.111 17.269 1.00 0.00 +ATOM 1289 H1 WAT 250 20.543 9.553 17.421 1.00 0.00 +ATOM 1290 H2 WAT 250 20.318 8.618 16.941 1.00 0.00 +TER +ATOM 1291 O WAT 251 10.834 8.314 22.808 1.00 0.00 +ATOM 1292 H1 WAT 251 10.294 8.020 22.893 1.00 0.00 +ATOM 1293 H2 WAT 251 11.209 8.420 23.290 1.00 0.00 +TER +ATOM 1294 O WAT 252 26.196 21.978 19.397 1.00 0.00 +ATOM 1295 H1 WAT 252 26.438 22.077 19.959 1.00 0.00 +ATOM 1296 H2 WAT 252 26.008 22.458 19.051 1.00 0.00 +TER +ATOM 1297 O WAT 253 1.517 5.268 9.104 1.00 0.00 +ATOM 1298 H1 WAT 253 0.901 5.317 9.153 1.00 0.00 +ATOM 1299 H2 WAT 253 1.786 4.710 9.133 1.00 0.00 +TER +ATOM 1300 O WAT 254 22.099 11.276 19.493 1.00 0.00 +ATOM 1301 H1 WAT 254 21.502 11.115 19.442 1.00 0.00 +ATOM 1302 H2 WAT 254 22.291 11.827 19.281 1.00 0.00 +TER +ATOM 1303 O WAT 255 8.292 24.079 27.979 1.00 0.00 +ATOM 1304 H1 WAT 255 8.508 24.356 28.489 1.00 0.00 +ATOM 1305 H2 WAT 255 8.335 23.464 27.918 1.00 0.00 +TER +ATOM 1306 O WAT 256 24.011 5.822 5.747 1.00 0.00 +ATOM 1307 H1 WAT 256 24.449 6.095 5.403 1.00 0.00 +ATOM 1308 H2 WAT 256 24.093 5.241 5.947 1.00 0.00 +TER +ATOM 1309 O WAT 257 13.996 18.090 24.165 1.00 0.00 +ATOM 1310 H1 WAT 257 14.612 18.041 24.216 1.00 0.00 +ATOM 1311 H2 WAT 257 13.750 18.501 23.770 1.00 0.00 +TER +ATOM 1312 O WAT 258 10.212 4.077 14.714 1.00 0.00 +ATOM 1313 H1 WAT 258 10.374 3.525 14.947 1.00 0.00 +ATOM 1314 H2 WAT 258 10.576 4.570 14.807 1.00 0.00 +TER +ATOM 1315 O WAT 259 22.642 15.442 10.067 1.00 0.00 +ATOM 1316 H1 WAT 259 23.180 15.747 10.018 1.00 0.00 +ATOM 1317 H2 WAT 259 22.118 15.754 10.177 1.00 0.00 +TER +ATOM 1318 O WAT 260 4.610 24.820 22.657 1.00 0.00 +ATOM 1319 H1 WAT 260 4.857 25.089 22.156 1.00 0.00 +ATOM 1320 H2 WAT 260 4.244 24.323 22.593 1.00 0.00 +TER +ATOM 1321 O WAT 261 18.889 15.004 27.987 1.00 0.00 +ATOM 1322 H1 WAT 261 19.456 15.227 27.871 1.00 0.00 +ATOM 1323 H2 WAT 261 18.808 14.396 28.080 1.00 0.00 +TER +ATOM 1324 O WAT 262 28.582 3.635 3.039 1.00 0.00 +ATOM 1325 H1 WAT 262 28.477 3.026 3.001 1.00 0.00 +ATOM 1326 H2 WAT 262 29.155 3.857 2.950 1.00 0.00 +TER +ATOM 1327 O WAT 263 7.070 6.061 15.007 1.00 0.00 +ATOM 1328 H1 WAT 263 6.884 5.805 15.540 1.00 0.00 +ATOM 1329 H2 WAT 263 7.342 6.618 15.009 1.00 0.00 +TER +ATOM 1330 O WAT 264 3.988 11.236 17.901 1.00 0.00 +ATOM 1331 H1 WAT 264 3.443 11.525 17.834 1.00 0.00 +ATOM 1332 H2 WAT 264 4.004 10.627 18.015 1.00 0.00 +TER +ATOM 1333 O WAT 265 20.808 5.942 12.749 1.00 0.00 +ATOM 1334 H1 WAT 265 21.109 5.499 13.062 1.00 0.00 +ATOM 1335 H2 WAT 265 20.342 5.791 12.369 1.00 0.00 +TER +ATOM 1336 O WAT 266 24.198 8.096 17.714 1.00 0.00 +ATOM 1337 H1 WAT 266 23.921 8.647 17.777 1.00 0.00 +ATOM 1338 H2 WAT 266 24.569 7.882 18.162 1.00 0.00 +TER +ATOM 1339 O WAT 267 1.582 22.779 1.352 1.00 0.00 +ATOM 1340 H1 WAT 267 1.202 22.883 1.831 1.00 0.00 +ATOM 1341 H2 WAT 267 2.193 22.733 1.445 1.00 0.00 +TER +ATOM 1342 O WAT 268 28.960 21.762 4.560 1.00 0.00 +ATOM 1343 H1 WAT 268 29.566 21.721 4.687 1.00 0.00 +ATOM 1344 H2 WAT 268 28.545 21.731 5.020 1.00 0.00 +TER +ATOM 1345 O WAT 269 12.474 7.086 27.217 1.00 0.00 +ATOM 1346 H1 WAT 269 12.449 6.572 27.562 1.00 0.00 +ATOM 1347 H2 WAT 269 11.950 7.347 27.011 1.00 0.00 +TER +ATOM 1348 O WAT 270 29.814 7.640 18.393 1.00 0.00 +ATOM 1349 H1 WAT 270 29.790 7.041 18.236 1.00 0.00 +ATOM 1350 H2 WAT 270 29.723 7.810 18.983 1.00 0.00 +TER +ATOM 1351 O WAT 271 27.561 11.066 26.859 1.00 0.00 +ATOM 1352 H1 WAT 271 27.591 11.221 27.458 1.00 0.00 +ATOM 1353 H2 WAT 271 27.394 10.492 26.695 1.00 0.00 +TER +ATOM 1354 O WAT 272 25.928 17.556 22.358 1.00 0.00 +ATOM 1355 H1 WAT 272 26.141 18.137 22.406 1.00 0.00 +ATOM 1356 H2 WAT 272 25.324 17.454 22.267 1.00 0.00 +TER +ATOM 1357 O WAT 273 18.188 28.104 3.692 1.00 0.00 +ATOM 1358 H1 WAT 273 17.918 27.551 3.761 1.00 0.00 +ATOM 1359 H2 WAT 273 18.805 28.154 3.727 1.00 0.00 +TER +ATOM 1360 O WAT 274 9.982 0.556 25.227 1.00 0.00 +ATOM 1361 H1 WAT 274 10.556 0.779 25.302 1.00 0.00 +ATOM 1362 H2 WAT 274 9.899 -0.020 25.012 1.00 0.00 +TER +ATOM 1363 O WAT 275 5.693 12.328 29.517 1.00 0.00 +ATOM 1364 H1 WAT 275 5.738 11.718 29.411 1.00 0.00 +ATOM 1365 H2 WAT 275 5.931 12.571 30.036 1.00 0.00 +TER +ATOM 1366 O WAT 276 2.562 1.476 8.202 1.00 0.00 +ATOM 1367 H1 WAT 276 2.928 1.316 8.676 1.00 0.00 +ATOM 1368 H2 WAT 276 2.811 1.639 7.658 1.00 0.00 +TER +ATOM 1369 O WAT 277 26.623 20.514 9.208 1.00 0.00 +ATOM 1370 H1 WAT 277 27.201 20.307 9.121 1.00 0.00 +ATOM 1371 H2 WAT 277 26.505 21.122 9.185 1.00 0.00 +TER +ATOM 1372 O WAT 278 25.476 16.908 7.708 1.00 0.00 +ATOM 1373 H1 WAT 278 25.578 16.468 8.132 1.00 0.00 +ATOM 1374 H2 WAT 278 25.875 16.986 7.240 1.00 0.00 +TER +ATOM 1375 O WAT 279 8.765 5.755 9.628 1.00 0.00 +ATOM 1376 H1 WAT 279 8.410 6.259 9.563 1.00 0.00 +ATOM 1377 H2 WAT 279 8.656 5.253 9.281 1.00 0.00 +TER +ATOM 1378 O WAT 280 12.755 29.502 9.517 1.00 0.00 +ATOM 1379 H1 WAT 280 12.966 30.059 9.689 1.00 0.00 +ATOM 1380 H2 WAT 280 12.986 29.226 9.012 1.00 0.00 +TER +ATOM 1381 O WAT 281 8.225 29.441 13.582 1.00 0.00 +ATOM 1382 H1 WAT 281 7.874 28.939 13.679 1.00 0.00 +ATOM 1383 H2 WAT 281 8.829 29.429 13.720 1.00 0.00 +TER +ATOM 1384 O WAT 282 9.828 0.783 12.428 1.00 0.00 +ATOM 1385 H1 WAT 282 10.313 0.627 12.781 1.00 0.00 +ATOM 1386 H2 WAT 282 9.672 0.430 11.942 1.00 0.00 +TER +ATOM 1387 O WAT 283 3.255 2.150 17.671 1.00 0.00 +ATOM 1388 H1 WAT 283 3.403 1.565 17.816 1.00 0.00 +ATOM 1389 H2 WAT 283 3.229 2.582 18.115 1.00 0.00 +TER +ATOM 1390 O WAT 284 6.947 13.739 1.366 1.00 0.00 +ATOM 1391 H1 WAT 284 6.822 13.759 0.759 1.00 0.00 +ATOM 1392 H2 WAT 284 6.784 13.243 1.700 1.00 0.00 +TER +ATOM 1393 O WAT 285 11.814 10.975 6.541 1.00 0.00 +ATOM 1394 H1 WAT 285 11.458 10.482 6.418 1.00 0.00 +ATOM 1395 H2 WAT 285 12.429 10.912 6.575 1.00 0.00 +TER +ATOM 1396 O WAT 286 17.516 27.290 19.206 1.00 0.00 +ATOM 1397 H1 WAT 286 17.018 27.659 19.196 1.00 0.00 +ATOM 1398 H2 WAT 286 18.073 27.524 19.345 1.00 0.00 +TER +ATOM 1399 O WAT 287 10.491 27.862 8.813 1.00 0.00 +ATOM 1400 H1 WAT 287 10.212 27.314 8.896 1.00 0.00 +ATOM 1401 H2 WAT 287 10.171 28.341 8.584 1.00 0.00 +TER +ATOM 1402 O WAT 288 24.512 11.585 19.879 1.00 0.00 +ATOM 1403 H1 WAT 288 24.805 11.253 20.313 1.00 0.00 +ATOM 1404 H2 WAT 288 24.541 11.412 19.284 1.00 0.00 +TER +ATOM 1405 O WAT 289 16.125 13.680 0.012 1.00 0.00 +ATOM 1406 H1 WAT 289 16.139 14.299 -0.012 1.00 0.00 +ATOM 1407 H2 WAT 289 15.582 13.382 0.031 1.00 0.00 +TER +ATOM 1408 O WAT 290 25.585 26.792 6.399 1.00 0.00 +ATOM 1409 H1 WAT 290 26.115 26.480 6.475 1.00 0.00 +ATOM 1410 H2 WAT 290 25.194 26.633 5.945 1.00 0.00 +TER +ATOM 1411 O WAT 291 11.423 6.509 8.866 1.00 0.00 +ATOM 1412 H1 WAT 291 10.816 6.385 8.898 1.00 0.00 +ATOM 1413 H2 WAT 291 11.637 6.902 8.438 1.00 0.00 +TER +ATOM 1414 O WAT 292 15.472 8.782 8.644 1.00 0.00 +ATOM 1415 H1 WAT 292 15.966 9.126 8.791 1.00 0.00 +ATOM 1416 H2 WAT 292 15.477 8.171 8.752 1.00 0.00 +TER +ATOM 1417 O WAT 293 11.001 0.544 16.419 1.00 0.00 +ATOM 1418 H1 WAT 293 11.000 0.110 16.862 1.00 0.00 +ATOM 1419 H2 WAT 293 10.782 1.112 16.541 1.00 0.00 +TER +ATOM 1420 O WAT 294 19.001 14.675 18.288 1.00 0.00 +ATOM 1421 H1 WAT 294 18.529 14.293 18.165 1.00 0.00 +ATOM 1422 H2 WAT 294 18.920 15.289 18.254 1.00 0.00 +TER +ATOM 1423 O WAT 295 7.329 17.628 0.607 1.00 0.00 +ATOM 1424 H1 WAT 295 7.449 17.512 1.204 1.00 0.00 +ATOM 1425 H2 WAT 295 7.712 17.417 0.168 1.00 0.00 +TER +ATOM 1426 O WAT 296 26.620 6.443 15.173 1.00 0.00 +ATOM 1427 H1 WAT 296 26.299 6.441 14.643 1.00 0.00 +ATOM 1428 H2 WAT 296 26.565 6.918 15.568 1.00 0.00 +TER +ATOM 1429 O WAT 297 24.815 1.758 14.909 1.00 0.00 +ATOM 1430 H1 WAT 297 24.881 1.142 14.938 1.00 0.00 +ATOM 1431 H2 WAT 297 24.249 2.010 14.924 1.00 0.00 +TER +ATOM 1432 O WAT 298 9.618 14.138 24.311 1.00 0.00 +ATOM 1433 H1 WAT 298 9.842 14.713 24.376 1.00 0.00 +ATOM 1434 H2 WAT 298 9.006 14.044 24.286 1.00 0.00 +TER +ATOM 1435 O WAT 299 10.626 13.101 5.993 1.00 0.00 +ATOM 1436 H1 WAT 299 10.299 12.591 6.121 1.00 0.00 +ATOM 1437 H2 WAT 299 10.345 13.654 5.978 1.00 0.00 +TER +ATOM 1438 O WAT 300 14.550 3.508 21.626 1.00 0.00 +ATOM 1439 H1 WAT 300 14.252 3.454 21.085 1.00 0.00 +ATOM 1440 H2 WAT 300 15.152 3.658 21.635 1.00 0.00 +TER +ATOM 1441 O WAT 301 28.484 6.573 2.393 1.00 0.00 +ATOM 1442 H1 WAT 301 28.276 5.990 2.352 1.00 0.00 +ATOM 1443 H2 WAT 301 29.053 6.684 2.613 1.00 0.00 +TER +ATOM 1444 O WAT 302 16.151 4.215 14.174 1.00 0.00 +ATOM 1445 H1 WAT 302 15.974 3.643 14.013 1.00 0.00 +ATOM 1446 H2 WAT 302 15.999 4.699 13.816 1.00 0.00 +TER +ATOM 1447 O WAT 303 21.668 24.688 26.907 1.00 0.00 +ATOM 1448 H1 WAT 303 21.250 24.944 27.287 1.00 0.00 +ATOM 1449 H2 WAT 303 22.180 25.001 26.754 1.00 0.00 +TER +ATOM 1450 O WAT 304 4.231 23.624 19.539 1.00 0.00 +ATOM 1451 H1 WAT 304 3.762 23.566 19.940 1.00 0.00 +ATOM 1452 H2 WAT 304 4.414 23.137 19.202 1.00 0.00 +TER +ATOM 1453 O WAT 305 23.342 7.138 14.547 1.00 0.00 +ATOM 1454 H1 WAT 305 22.756 7.313 14.651 1.00 0.00 +ATOM 1455 H2 WAT 305 23.646 6.805 14.972 1.00 0.00 +TER +ATOM 1456 O WAT 306 28.100 18.193 25.829 1.00 0.00 +ATOM 1457 H1 WAT 306 27.950 17.591 25.846 1.00 0.00 +ATOM 1458 H2 WAT 306 28.598 18.397 26.138 1.00 0.00 +TER +ATOM 1459 O WAT 307 2.991 16.045 7.926 1.00 0.00 +ATOM 1460 H1 WAT 307 2.923 15.513 7.614 1.00 0.00 +ATOM 1461 H2 WAT 307 3.559 16.267 8.039 1.00 0.00 +TER +ATOM 1462 O WAT 308 9.012 12.087 13.980 1.00 0.00 +ATOM 1463 H1 WAT 308 9.049 11.510 13.755 1.00 0.00 +ATOM 1464 H2 WAT 308 9.469 12.492 13.871 1.00 0.00 +TER +ATOM 1465 O WAT 309 24.370 25.734 2.936 1.00 0.00 +ATOM 1466 H1 WAT 309 24.698 25.209 2.899 1.00 0.00 +ATOM 1467 H2 WAT 309 23.832 25.785 2.633 1.00 0.00 +TER +ATOM 1468 O WAT 310 13.923 29.998 21.663 1.00 0.00 +ATOM 1469 H1 WAT 310 13.595 29.472 21.655 1.00 0.00 +ATOM 1470 H2 WAT 310 14.501 30.000 21.887 1.00 0.00 +TER +ATOM 1471 O WAT 311 14.916 10.558 19.590 1.00 0.00 +ATOM 1472 H1 WAT 311 14.607 10.039 19.448 1.00 0.00 +ATOM 1473 H2 WAT 311 15.330 10.554 20.052 1.00 0.00 +TER +ATOM 1474 O WAT 312 3.826 17.342 28.238 1.00 0.00 +ATOM 1475 H1 WAT 312 4.024 16.944 28.671 1.00 0.00 +ATOM 1476 H2 WAT 312 3.789 17.947 28.368 1.00 0.00 +TER +ATOM 1477 O WAT 313 26.428 20.260 11.790 1.00 0.00 +ATOM 1478 H1 WAT 313 26.610 20.081 12.355 1.00 0.00 +ATOM 1479 H2 WAT 313 26.316 19.835 11.352 1.00 0.00 +TER +ATOM 1480 O WAT 314 29.711 20.755 27.661 1.00 0.00 +ATOM 1481 H1 WAT 314 30.000 21.151 28.041 1.00 0.00 +ATOM 1482 H2 WAT 314 29.227 20.426 27.865 1.00 0.00 +TER +ATOM 1483 O WAT 315 12.685 5.849 19.496 1.00 0.00 +ATOM 1484 H1 WAT 315 12.618 5.576 20.049 1.00 0.00 +ATOM 1485 H2 WAT 315 12.201 6.125 19.225 1.00 0.00 +TER +ATOM 1486 O WAT 316 7.167 10.885 17.077 1.00 0.00 +ATOM 1487 H1 WAT 316 7.734 10.863 16.828 1.00 0.00 +ATOM 1488 H2 WAT 316 6.697 10.584 16.806 1.00 0.00 +TER +ATOM 1489 O WAT 317 17.923 25.947 28.237 1.00 0.00 +ATOM 1490 H1 WAT 317 18.528 25.816 28.214 1.00 0.00 +ATOM 1491 H2 WAT 317 17.506 25.488 28.233 1.00 0.00 +TER +ATOM 1492 O WAT 318 15.127 11.911 29.165 1.00 0.00 +ATOM 1493 H1 WAT 318 15.226 12.422 29.503 1.00 0.00 +ATOM 1494 H2 WAT 318 15.520 11.433 29.203 1.00 0.00 +TER +ATOM 1495 O WAT 319 27.700 1.173 6.762 1.00 0.00 +ATOM 1496 H1 WAT 319 27.105 1.010 6.827 1.00 0.00 +ATOM 1497 H2 WAT 319 27.893 1.726 6.966 1.00 0.00 +TER +ATOM 1498 O WAT 320 16.553 5.354 7.211 1.00 0.00 +ATOM 1499 H1 WAT 320 16.800 5.813 7.547 1.00 0.00 +ATOM 1500 H2 WAT 320 16.271 5.481 6.674 1.00 0.00 +TER +ATOM 1501 O WAT 321 23.244 17.638 8.879 1.00 0.00 +ATOM 1502 H1 WAT 321 23.676 17.907 9.233 1.00 0.00 +ATOM 1503 H2 WAT 321 22.644 17.766 8.970 1.00 0.00 +TER +ATOM 1504 O WAT 322 3.703 4.631 18.575 1.00 0.00 +ATOM 1505 H1 WAT 322 4.256 4.379 18.699 1.00 0.00 +ATOM 1506 H2 WAT 322 3.600 4.895 18.024 1.00 0.00 +TER +ATOM 1507 O WAT 323 3.965 29.402 23.427 1.00 0.00 +ATOM 1508 H1 WAT 323 3.440 29.444 23.754 1.00 0.00 +ATOM 1509 H2 WAT 323 4.404 29.836 23.489 1.00 0.00 +TER +ATOM 1510 O WAT 324 15.523 20.328 18.832 1.00 0.00 +ATOM 1511 H1 WAT 324 15.439 20.835 18.486 1.00 0.00 +ATOM 1512 H2 WAT 324 15.921 19.889 18.647 1.00 0.00 +TER +ATOM 1513 O WAT 325 1.256 4.653 12.635 1.00 0.00 +ATOM 1514 H1 WAT 325 1.413 4.065 12.516 1.00 0.00 +ATOM 1515 H2 WAT 325 0.693 4.861 12.480 1.00 0.00 +TER +ATOM 1516 O WAT 326 28.680 11.057 12.521 1.00 0.00 +ATOM 1517 H1 WAT 326 28.778 11.487 12.957 1.00 0.00 +ATOM 1518 H2 WAT 326 28.166 11.077 12.175 1.00 0.00 +TER +ATOM 1519 O WAT 327 7.152 20.136 11.419 1.00 0.00 +ATOM 1520 H1 WAT 327 7.587 19.699 11.489 1.00 0.00 +ATOM 1521 H2 WAT 327 7.297 20.733 11.500 1.00 0.00 +TER +ATOM 1522 O WAT 328 22.279 8.074 11.645 1.00 0.00 +ATOM 1523 H1 WAT 328 21.906 8.549 11.782 1.00 0.00 +ATOM 1524 H2 WAT 328 22.637 7.823 12.085 1.00 0.00 +TER +ATOM 1525 O WAT 329 4.794 11.569 10.799 1.00 0.00 +ATOM 1526 H1 WAT 329 4.884 11.774 10.220 1.00 0.00 +ATOM 1527 H2 WAT 329 4.738 10.961 10.907 1.00 0.00 +TER +ATOM 1528 O WAT 330 11.903 20.802 8.655 1.00 0.00 +ATOM 1529 H1 WAT 330 11.537 21.263 8.461 1.00 0.00 +ATOM 1530 H2 WAT 330 12.411 20.927 8.986 1.00 0.00 +TER +ATOM 1531 O WAT 331 5.149 25.517 6.020 1.00 0.00 +ATOM 1532 H1 WAT 331 5.545 25.461 6.494 1.00 0.00 +ATOM 1533 H2 WAT 331 5.277 25.904 5.553 1.00 0.00 +TER +ATOM 1534 O WAT 332 1.391 7.133 27.414 1.00 0.00 +ATOM 1535 H1 WAT 332 1.115 7.282 26.879 1.00 0.00 +ATOM 1536 H2 WAT 332 1.076 6.828 27.852 1.00 0.00 +TER +ATOM 1537 O WAT 333 6.605 21.683 27.527 1.00 0.00 +ATOM 1538 H1 WAT 333 7.146 21.629 27.826 1.00 0.00 +ATOM 1539 H2 WAT 333 6.483 21.318 27.041 1.00 0.00 +TER +ATOM 1540 O WAT 334 1.371 4.186 28.799 1.00 0.00 +ATOM 1541 H1 WAT 334 0.783 4.379 28.764 1.00 0.00 +ATOM 1542 H2 WAT 334 1.651 3.951 28.298 1.00 0.00 +TER +ATOM 1543 O WAT 335 5.680 24.295 12.201 1.00 0.00 +ATOM 1544 H1 WAT 335 6.139 23.892 12.093 1.00 0.00 +ATOM 1545 H2 WAT 335 5.809 24.858 12.425 1.00 0.00 +TER +ATOM 1546 O WAT 336 20.734 23.454 0.449 1.00 0.00 +ATOM 1547 H1 WAT 336 20.447 22.911 0.366 1.00 0.00 +ATOM 1548 H2 WAT 336 21.352 23.473 0.502 1.00 0.00 +TER +ATOM 1549 O WAT 337 9.522 8.357 7.930 1.00 0.00 +ATOM 1550 H1 WAT 337 9.211 8.459 8.456 1.00 0.00 +ATOM 1551 H2 WAT 337 9.213 8.264 7.400 1.00 0.00 +TER +ATOM 1552 O WAT 338 19.669 2.013 13.392 1.00 0.00 +ATOM 1553 H1 WAT 338 19.654 2.374 12.889 1.00 0.00 +ATOM 1554 H2 WAT 338 19.314 1.505 13.419 1.00 0.00 +TER +ATOM 1555 O WAT 339 -0.061 3.202 10.323 1.00 0.00 +ATOM 1556 H1 WAT 339 0.253 3.466 10.789 1.00 0.00 +ATOM 1557 H2 WAT 339 0.227 2.811 9.938 1.00 0.00 +TER +ATOM 1558 O WAT 340 22.693 13.425 4.393 1.00 0.00 +ATOM 1559 H1 WAT 340 22.584 13.987 4.155 1.00 0.00 +ATOM 1560 H2 WAT 340 22.965 13.371 4.948 1.00 0.00 +TER +ATOM 1561 O WAT 341 28.852 10.198 19.633 1.00 0.00 +ATOM 1562 H1 WAT 341 28.908 10.168 20.249 1.00 0.00 +ATOM 1563 H2 WAT 341 28.411 9.870 19.345 1.00 0.00 +TER +ATOM 1564 O WAT 342 9.912 20.251 15.392 1.00 0.00 +ATOM 1565 H1 WAT 342 9.808 20.087 15.981 1.00 0.00 +ATOM 1566 H2 WAT 342 9.592 20.717 15.138 1.00 0.00 +TER +ATOM 1567 O WAT 343 3.070 1.205 27.767 1.00 0.00 +ATOM 1568 H1 WAT 343 3.005 1.063 28.367 1.00 0.00 +ATOM 1569 H2 WAT 343 2.695 0.948 27.345 1.00 0.00 +TER +ATOM 1570 O WAT 344 25.587 2.894 27.017 1.00 0.00 +ATOM 1571 H1 WAT 344 25.851 3.401 26.779 1.00 0.00 +ATOM 1572 H2 WAT 344 25.922 2.379 27.100 1.00 0.00 +TER +ATOM 1573 O WAT 345 21.292 26.847 8.575 1.00 0.00 +ATOM 1574 H1 WAT 345 20.773 27.044 8.850 1.00 0.00 +ATOM 1575 H2 WAT 345 21.806 26.757 8.912 1.00 0.00 +TER +ATOM 1576 O WAT 346 25.464 25.950 28.081 1.00 0.00 +ATOM 1577 H1 WAT 346 25.060 26.204 27.685 1.00 0.00 +ATOM 1578 H2 WAT 346 25.795 25.454 27.912 1.00 0.00 +TER +ATOM 1579 O WAT 347 23.202 24.642 9.579 1.00 0.00 +ATOM 1580 H1 WAT 347 22.788 24.777 9.138 1.00 0.00 +ATOM 1581 H2 WAT 347 23.771 24.450 9.423 1.00 0.00 +TER +ATOM 1582 O WAT 348 21.102 23.766 19.073 1.00 0.00 +ATOM 1583 H1 WAT 348 21.191 24.238 19.465 1.00 0.00 +ATOM 1584 H2 WAT 348 20.635 23.785 18.666 1.00 0.00 +TER +ATOM 1585 O WAT 349 1.029 4.780 19.411 1.00 0.00 +ATOM 1586 H1 WAT 349 1.426 4.928 18.958 1.00 0.00 +ATOM 1587 H2 WAT 349 0.535 5.138 19.520 1.00 0.00 +TER +ATOM 1588 O WAT 350 28.446 3.463 13.593 1.00 0.00 +ATOM 1589 H1 WAT 350 28.029 3.920 13.555 1.00 0.00 +ATOM 1590 H2 WAT 350 29.050 3.588 13.528 1.00 0.00 +TER +ATOM 1591 O WAT 351 1.458 0.250 17.642 1.00 0.00 +ATOM 1592 H1 WAT 351 1.922 -0.002 17.317 1.00 0.00 +ATOM 1593 H2 WAT 351 0.890 0.001 17.617 1.00 0.00 +TER +ATOM 1594 O WAT 352 29.478 21.234 7.894 1.00 0.00 +ATOM 1595 H1 WAT 352 28.929 21.376 7.643 1.00 0.00 +ATOM 1596 H2 WAT 352 29.976 21.167 7.531 1.00 0.00 +TER +ATOM 1597 O WAT 353 8.291 18.585 3.892 1.00 0.00 +ATOM 1598 H1 WAT 353 8.809 18.662 3.560 1.00 0.00 +ATOM 1599 H2 WAT 353 7.744 18.758 3.658 1.00 0.00 +TER +ATOM 1600 O WAT 354 16.513 23.551 23.858 1.00 0.00 +ATOM 1601 H1 WAT 354 16.602 24.043 24.225 1.00 0.00 +ATOM 1602 H2 WAT 354 16.963 23.131 23.788 1.00 0.00 +TER +ATOM 1603 O WAT 355 26.469 9.620 1.732 1.00 0.00 +ATOM 1604 H1 WAT 355 26.470 9.842 1.153 1.00 0.00 +ATOM 1605 H2 WAT 355 25.933 9.472 2.007 1.00 0.00 +TER +ATOM 1606 O WAT 356 16.812 28.337 27.270 1.00 0.00 +ATOM 1607 H1 WAT 356 16.492 28.301 26.740 1.00 0.00 +ATOM 1608 H2 WAT 356 17.099 27.835 27.493 1.00 0.00 +TER +ATOM 1609 O WAT 357 22.892 23.615 11.974 1.00 0.00 +ATOM 1610 H1 WAT 357 22.306 23.693 11.788 1.00 0.00 +ATOM 1611 H2 WAT 357 23.050 23.110 12.298 1.00 0.00 +TER +ATOM 1612 O WAT 358 5.366 0.520 19.221 1.00 0.00 +ATOM 1613 H1 WAT 358 5.082 1.071 19.251 1.00 0.00 +ATOM 1614 H2 WAT 358 5.031 -0.001 19.203 1.00 0.00 +TER +ATOM 1615 O WAT 359 5.164 7.720 15.066 1.00 0.00 +ATOM 1616 H1 WAT 359 5.324 8.083 14.590 1.00 0.00 +ATOM 1617 H2 WAT 359 5.044 7.970 15.621 1.00 0.00 +TER +ATOM 1618 O WAT 360 6.881 3.034 12.699 1.00 0.00 +ATOM 1619 H1 WAT 360 7.453 3.269 12.742 1.00 0.00 +ATOM 1620 H2 WAT 360 6.800 2.422 12.648 1.00 0.00 +TER +ATOM 1621 O WAT 361 16.743 5.843 22.350 1.00 0.00 +ATOM 1622 H1 WAT 361 17.337 5.750 22.501 1.00 0.00 +ATOM 1623 H2 WAT 361 16.346 5.367 22.347 1.00 0.00 +TER +ATOM 1624 O WAT 362 26.212 28.936 6.779 1.00 0.00 +ATOM 1625 H1 WAT 362 25.718 29.016 7.144 1.00 0.00 +ATOM 1626 H2 WAT 362 26.745 29.225 6.910 1.00 0.00 +TER +ATOM 1627 O WAT 363 2.774 25.815 1.534 1.00 0.00 +ATOM 1628 H1 WAT 363 3.335 26.062 1.440 1.00 0.00 +ATOM 1629 H2 WAT 363 2.683 25.209 1.442 1.00 0.00 +TER +ATOM 1630 O WAT 364 1.653 18.366 5.789 1.00 0.00 +ATOM 1631 H1 WAT 364 1.080 18.170 5.655 1.00 0.00 +ATOM 1632 H2 WAT 364 2.023 18.022 6.147 1.00 0.00 +TER +ATOM 1633 O WAT 365 18.313 20.615 5.216 1.00 0.00 +ATOM 1634 H1 WAT 365 18.006 20.230 5.593 1.00 0.00 +ATOM 1635 H2 WAT 365 18.051 21.147 5.034 1.00 0.00 +TER +ATOM 1636 O WAT 366 18.059 17.587 28.424 1.00 0.00 +ATOM 1637 H1 WAT 366 18.139 18.156 28.657 1.00 0.00 +ATOM 1638 H2 WAT 366 18.410 17.393 27.952 1.00 0.00 +TER +ATOM 1639 O WAT 367 6.451 7.807 9.625 1.00 0.00 +ATOM 1640 H1 WAT 367 5.999 8.031 9.986 1.00 0.00 +ATOM 1641 H2 WAT 367 6.360 7.284 9.303 1.00 0.00 +TER +ATOM 1642 O WAT 368 10.803 14.167 27.611 1.00 0.00 +ATOM 1643 H1 WAT 368 10.634 14.063 27.023 1.00 0.00 +ATOM 1644 H2 WAT 368 10.646 14.698 27.889 1.00 0.00 +TER +ATOM 1645 O WAT 369 12.199 22.730 25.049 1.00 0.00 +ATOM 1646 H1 WAT 369 12.518 22.461 24.591 1.00 0.00 +ATOM 1647 H2 WAT 369 12.500 22.997 25.521 1.00 0.00 +TER +ATOM 1648 O WAT 370 4.027 1.275 0.013 1.00 0.00 +ATOM 1649 H1 WAT 370 4.371 1.790 -0.015 1.00 0.00 +ATOM 1650 H2 WAT 370 4.281 0.744 0.210 1.00 0.00 +TER +ATOM 1651 O WAT 371 6.782 2.899 15.769 1.00 0.00 +ATOM 1652 H1 WAT 371 6.303 2.565 15.560 1.00 0.00 +ATOM 1653 H2 WAT 371 6.682 3.394 16.129 1.00 0.00 +TER +ATOM 1654 O WAT 372 26.113 18.596 18.115 1.00 0.00 +ATOM 1655 H1 WAT 372 25.532 18.380 18.101 1.00 0.00 +ATOM 1656 H2 WAT 372 26.591 18.202 18.096 1.00 0.00 +TER +ATOM 1657 O WAT 373 17.816 27.264 30.002 1.00 0.00 +ATOM 1658 H1 WAT 373 17.497 27.795 29.999 1.00 0.00 +ATOM 1659 H2 WAT 373 18.436 27.275 30.007 1.00 0.00 +TER +ATOM 1660 O WAT 374 10.148 0.602 20.317 1.00 0.00 +ATOM 1661 H1 WAT 374 9.763 0.763 20.775 1.00 0.00 +ATOM 1662 H2 WAT 374 10.181 0.010 20.133 1.00 0.00 +TER +ATOM 1663 O WAT 375 6.090 6.439 22.600 1.00 0.00 +ATOM 1664 H1 WAT 375 5.706 6.544 22.125 1.00 0.00 +ATOM 1665 H2 WAT 375 5.966 6.679 23.158 1.00 0.00 +TER +ATOM 1666 O WAT 376 11.075 29.946 13.066 1.00 0.00 +ATOM 1667 H1 WAT 376 10.944 30.023 13.667 1.00 0.00 +ATOM 1668 H2 WAT 376 11.663 29.879 12.882 1.00 0.00 +TER +ATOM 1669 O WAT 377 6.879 7.171 12.614 1.00 0.00 +ATOM 1670 H1 WAT 377 7.338 6.817 12.394 1.00 0.00 +ATOM 1671 H2 WAT 377 6.394 7.309 12.253 1.00 0.00 +TER +ATOM 1672 O WAT 378 9.036 8.869 0.604 1.00 0.00 +ATOM 1673 H1 WAT 378 9.313 9.405 0.747 1.00 0.00 +ATOM 1674 H2 WAT 378 8.426 8.855 0.493 1.00 0.00 +TER +ATOM 1675 O WAT 379 23.899 17.242 14.055 1.00 0.00 +ATOM 1676 H1 WAT 379 24.360 17.600 14.264 1.00 0.00 +ATOM 1677 H2 WAT 379 23.916 17.021 13.476 1.00 0.00 +TER +ATOM 1678 O WAT 380 17.528 27.451 6.508 1.00 0.00 +ATOM 1679 H1 WAT 380 18.002 27.507 6.903 1.00 0.00 +ATOM 1680 H2 WAT 380 17.010 27.158 6.683 1.00 0.00 +TER +ATOM 1681 O WAT 381 0.013 6.756 2.290 1.00 0.00 +ATOM 1682 H1 WAT 381 -0.005 6.142 2.199 1.00 0.00 +ATOM 1683 H2 WAT 381 0.555 7.039 2.392 1.00 0.00 +TER +ATOM 1684 O WAT 382 24.004 13.594 19.099 1.00 0.00 +ATOM 1685 H1 WAT 382 23.402 13.704 18.999 1.00 0.00 +ATOM 1686 H2 WAT 382 24.421 14.043 19.009 1.00 0.00 +TER +ATOM 1687 O WAT 383 24.855 3.764 20.897 1.00 0.00 +ATOM 1688 H1 WAT 383 24.896 4.191 21.345 1.00 0.00 +ATOM 1689 H2 WAT 383 24.528 3.246 20.992 1.00 0.00 +TER +ATOM 1690 O WAT 384 24.974 5.822 18.819 1.00 0.00 +ATOM 1691 H1 WAT 384 24.682 5.978 19.343 1.00 0.00 +ATOM 1692 H2 WAT 384 24.787 5.328 18.495 1.00 0.00 +TER +ATOM 1693 O WAT 385 12.152 1.357 18.838 1.00 0.00 +ATOM 1694 H1 WAT 385 11.785 1.856 18.847 1.00 0.00 +ATOM 1695 H2 WAT 385 11.957 0.824 19.087 1.00 0.00 +TER +ATOM 1696 O WAT 386 3.765 26.018 20.220 1.00 0.00 +ATOM 1697 H1 WAT 386 4.304 26.108 19.928 1.00 0.00 +ATOM 1698 H2 WAT 386 3.508 26.478 20.546 1.00 0.00 +TER +ATOM 1699 O WAT 387 1.522 10.600 27.098 1.00 0.00 +ATOM 1700 H1 WAT 387 1.022 10.259 27.234 1.00 0.00 +ATOM 1701 H2 WAT 387 1.697 11.058 27.478 1.00 0.00 +TER +ATOM 1702 O WAT 388 5.815 29.051 29.630 1.00 0.00 +ATOM 1703 H1 WAT 388 6.250 29.365 29.941 1.00 0.00 +ATOM 1704 H2 WAT 388 5.396 29.356 29.289 1.00 0.00 +TER +ATOM 1705 O WAT 389 4.244 12.628 6.176 1.00 0.00 +ATOM 1706 H1 WAT 389 4.429 13.176 6.398 1.00 0.00 +ATOM 1707 H2 WAT 389 4.616 12.134 6.219 1.00 0.00 +TER +ATOM 1708 O WAT 390 26.864 8.863 13.423 1.00 0.00 +ATOM 1709 H1 WAT 390 26.788 9.471 13.328 1.00 0.00 +ATOM 1710 H2 WAT 390 27.319 8.558 13.133 1.00 0.00 +TER +ATOM 1711 O WAT 391 16.381 7.139 13.755 1.00 0.00 +ATOM 1712 H1 WAT 391 15.972 7.405 13.371 1.00 0.00 +ATOM 1713 H2 WAT 391 16.182 6.845 14.263 1.00 0.00 +TER +ATOM 1714 O WAT 392 18.722 2.202 16.619 1.00 0.00 +ATOM 1715 H1 WAT 392 18.256 1.926 16.317 1.00 0.00 +ATOM 1716 H2 WAT 392 18.903 2.772 16.456 1.00 0.00 +TER +ATOM 1717 O WAT 393 12.750 27.825 4.809 1.00 0.00 +ATOM 1718 H1 WAT 393 13.148 27.350 4.806 1.00 0.00 +ATOM 1719 H2 WAT 393 12.139 27.718 4.785 1.00 0.00 +TER +ATOM 1720 O WAT 394 3.188 19.122 23.038 1.00 0.00 +ATOM 1721 H1 WAT 394 3.167 19.202 22.424 1.00 0.00 +ATOM 1722 H2 WAT 394 2.663 19.046 23.359 1.00 0.00 +TER +ATOM 1723 O WAT 395 14.784 0.454 10.616 1.00 0.00 +ATOM 1724 H1 WAT 395 15.299 0.661 10.339 1.00 0.00 +ATOM 1725 H2 WAT 395 14.532 -0.084 10.440 1.00 0.00 +TER +ATOM 1726 O WAT 396 14.747 27.683 20.454 1.00 0.00 +ATOM 1727 H1 WAT 396 15.094 28.196 20.469 1.00 0.00 +ATOM 1728 H2 WAT 396 14.129 27.727 20.435 1.00 0.00 +TER +ATOM 1729 O WAT 397 20.440 20.026 27.605 1.00 0.00 +ATOM 1730 H1 WAT 397 20.161 19.483 27.713 1.00 0.00 +ATOM 1731 H2 WAT 397 20.145 20.469 27.288 1.00 0.00 +TER +ATOM 1732 O WAT 398 9.623 0.646 27.832 1.00 0.00 +ATOM 1733 H1 WAT 398 10.116 1.021 27.868 1.00 0.00 +ATOM 1734 H2 WAT 398 9.053 0.885 27.797 1.00 0.00 +TER +ATOM 1735 O WAT 399 18.242 21.686 10.643 1.00 0.00 +ATOM 1736 H1 WAT 399 18.684 21.280 10.487 1.00 0.00 +ATOM 1737 H2 WAT 399 18.127 22.174 10.279 1.00 0.00 +TER +ATOM 1738 O WAT 400 0.308 15.786 12.432 1.00 0.00 +ATOM 1739 H1 WAT 400 -0.002 15.253 12.496 1.00 0.00 +ATOM 1740 H2 WAT 400 0.000 16.324 12.410 1.00 0.00 +TER +ATOM 1741 O WAT 401 10.401 4.797 20.640 1.00 0.00 +ATOM 1742 H1 WAT 401 10.845 4.373 20.555 1.00 0.00 +ATOM 1743 H2 WAT 401 10.552 5.380 20.787 1.00 0.00 +TER +ATOM 1744 O WAT 402 8.125 25.844 20.818 1.00 0.00 +ATOM 1745 H1 WAT 402 7.916 25.285 20.987 1.00 0.00 +ATOM 1746 H2 WAT 402 7.730 26.271 20.604 1.00 0.00 +TER +ATOM 1747 O WAT 403 6.443 18.474 21.350 1.00 0.00 +ATOM 1748 H1 WAT 403 6.659 17.952 21.095 1.00 0.00 +ATOM 1749 H2 WAT 403 6.839 18.910 21.546 1.00 0.00 +TER +ATOM 1750 O WAT 404 27.263 13.288 13.967 1.00 0.00 +ATOM 1751 H1 WAT 404 27.463 12.746 14.192 1.00 0.00 +ATOM 1752 H2 WAT 404 27.582 13.807 14.079 1.00 0.00 +TER +ATOM 1753 O WAT 405 14.961 6.909 10.511 1.00 0.00 +ATOM 1754 H1 WAT 405 14.581 6.635 10.105 1.00 0.00 +ATOM 1755 H2 WAT 405 14.737 7.129 11.045 1.00 0.00 +TER +ATOM 1756 O WAT 406 7.018 0.431 20.958 1.00 0.00 +ATOM 1757 H1 WAT 406 6.597 -0.024 20.955 1.00 0.00 +ATOM 1758 H2 WAT 406 7.623 0.294 20.953 1.00 0.00 +TER +ATOM 1759 O WAT 407 24.897 21.087 15.258 1.00 0.00 +ATOM 1760 H1 WAT 407 24.892 20.467 15.265 1.00 0.00 +ATOM 1761 H2 WAT 407 25.393 21.395 15.469 1.00 0.00 +TER +ATOM 1762 O WAT 408 25.486 7.709 22.776 1.00 0.00 +ATOM 1763 H1 WAT 408 24.962 7.498 23.033 1.00 0.00 +ATOM 1764 H2 WAT 408 25.737 7.410 22.295 1.00 0.00 +TER +ATOM 1765 O WAT 409 28.408 23.018 19.690 1.00 0.00 +ATOM 1766 H1 WAT 409 28.658 22.461 19.585 1.00 0.00 +ATOM 1767 H2 WAT 409 28.705 23.531 19.506 1.00 0.00 +TER +ATOM 1768 O WAT 410 1.259 10.483 2.884 1.00 0.00 +ATOM 1769 H1 WAT 410 1.387 9.929 2.636 1.00 0.00 +ATOM 1770 H2 WAT 410 1.720 10.857 3.063 1.00 0.00 +TER +ATOM 1771 O WAT 411 20.587 10.390 21.501 1.00 0.00 +ATOM 1772 H1 WAT 411 21.061 10.256 21.878 1.00 0.00 +ATOM 1773 H2 WAT 411 20.420 10.980 21.411 1.00 0.00 +TER +ATOM 1774 O WAT 412 7.865 13.493 16.661 1.00 0.00 +ATOM 1775 H1 WAT 412 8.296 13.047 16.664 1.00 0.00 +ATOM 1776 H2 WAT 412 7.841 13.898 16.192 1.00 0.00 +TER +ATOM 1777 O WAT 413 1.666 17.101 0.237 1.00 0.00 +ATOM 1778 H1 WAT 413 1.200 16.694 0.205 1.00 0.00 +ATOM 1779 H2 WAT 413 1.551 17.695 0.370 1.00 0.00 +TER +ATOM 1780 O WAT 414 3.771 26.508 29.172 1.00 0.00 +ATOM 1781 H1 WAT 414 3.598 26.977 28.805 1.00 0.00 +ATOM 1782 H2 WAT 414 3.410 26.006 29.224 1.00 0.00 +TER +ATOM 1783 O WAT 415 27.401 27.515 0.508 1.00 0.00 +ATOM 1784 H1 WAT 415 26.881 27.179 0.552 1.00 0.00 +ATOM 1785 H2 WAT 415 27.812 27.512 0.971 1.00 0.00 +TER +ATOM 1786 O WAT 416 4.419 7.847 5.742 1.00 0.00 +ATOM 1787 H1 WAT 416 4.042 7.355 5.733 1.00 0.00 +ATOM 1788 H2 WAT 416 4.182 8.420 5.742 1.00 0.00 +TER +ATOM 1789 O WAT 417 14.080 1.077 20.213 1.00 0.00 +ATOM 1790 H1 WAT 417 14.322 1.578 19.940 1.00 0.00 +ATOM 1791 H2 WAT 417 13.991 0.558 19.886 1.00 0.00 +TER +ATOM 1792 O WAT 418 2.449 9.009 19.282 1.00 0.00 +ATOM 1793 H1 WAT 418 2.405 8.834 18.689 1.00 0.00 +ATOM 1794 H2 WAT 418 2.682 9.565 19.425 1.00 0.00 +TER +ATOM 1795 O WAT 419 0.198 25.224 28.479 1.00 0.00 +ATOM 1796 H1 WAT 419 0.145 24.612 28.563 1.00 0.00 +ATOM 1797 H2 WAT 419 0.659 25.536 28.752 1.00 0.00 +TER +ATOM 1798 O WAT 420 25.255 7.689 12.398 1.00 0.00 +ATOM 1799 H1 WAT 420 25.015 7.432 12.909 1.00 0.00 +ATOM 1800 H2 WAT 420 24.883 7.861 11.933 1.00 0.00 +TER +ATOM 1801 O WAT 421 8.060 3.185 9.909 1.00 0.00 +ATOM 1802 H1 WAT 421 8.482 2.735 9.845 1.00 0.00 +ATOM 1803 H2 WAT 421 7.890 3.372 10.476 1.00 0.00 +TER +ATOM 1804 O WAT 422 -0.039 29.201 19.483 1.00 0.00 +ATOM 1805 H1 WAT 422 0.447 29.585 19.460 1.00 0.00 +ATOM 1806 H2 WAT 422 0.050 28.591 19.556 1.00 0.00 +TER +ATOM 1807 O WAT 423 11.079 11.463 19.883 1.00 0.00 +ATOM 1808 H1 WAT 423 11.218 11.996 20.167 1.00 0.00 +ATOM 1809 H2 WAT 423 10.520 11.384 19.627 1.00 0.00 +TER +ATOM 1810 O WAT 424 14.949 19.812 21.839 1.00 0.00 +ATOM 1811 H1 WAT 424 14.570 19.477 21.480 1.00 0.00 +ATOM 1812 H2 WAT 424 15.046 20.411 21.712 1.00 0.00 +TER +ATOM 1813 O WAT 425 5.040 8.746 21.356 1.00 0.00 +ATOM 1814 H1 WAT 425 5.610 8.681 21.591 1.00 0.00 +ATOM 1815 H2 WAT 425 4.608 9.057 21.674 1.00 0.00 +TER +ATOM 1816 O WAT 426 3.938 25.178 10.711 1.00 0.00 +ATOM 1817 H1 WAT 426 4.476 25.486 10.709 1.00 0.00 +ATOM 1818 H2 WAT 426 3.933 24.562 10.644 1.00 0.00 +TER +ATOM 1819 O WAT 427 20.436 24.250 15.784 1.00 0.00 +ATOM 1820 H1 WAT 427 20.151 24.794 15.868 1.00 0.00 +ATOM 1821 H2 WAT 427 21.003 24.233 15.532 1.00 0.00 +TER +ATOM 1822 O WAT 428 3.471 14.332 19.291 1.00 0.00 +ATOM 1823 H1 WAT 428 2.967 14.651 19.459 1.00 0.00 +ATOM 1824 H2 WAT 428 3.487 13.717 19.363 1.00 0.00 +TER +ATOM 1825 O WAT 429 9.854 21.521 10.819 1.00 0.00 +ATOM 1826 H1 WAT 429 9.958 21.647 10.221 1.00 0.00 +ATOM 1827 H2 WAT 429 10.328 21.382 11.194 1.00 0.00 +TER +ATOM 1828 O WAT 430 8.984 8.574 16.033 1.00 0.00 +ATOM 1829 H1 WAT 430 8.473 8.225 15.999 1.00 0.00 +ATOM 1830 H2 WAT 430 8.937 9.192 16.053 1.00 0.00 +TER +ATOM 1831 O WAT 431 0.391 26.010 25.915 1.00 0.00 +ATOM 1832 H1 WAT 431 -0.004 25.693 25.557 1.00 0.00 +ATOM 1833 H2 WAT 431 0.180 26.456 26.290 1.00 0.00 +TER +ATOM 1834 O WAT 432 5.739 9.175 3.581 1.00 0.00 +ATOM 1835 H1 WAT 432 5.203 9.321 3.857 1.00 0.00 +ATOM 1836 H2 WAT 432 6.152 9.619 3.451 1.00 0.00 +TER +ATOM 1837 O WAT 433 14.326 16.175 0.877 1.00 0.00 +ATOM 1838 H1 WAT 433 13.710 16.218 0.940 1.00 0.00 +ATOM 1839 H2 WAT 433 14.647 16.649 0.639 1.00 0.00 +TER +ATOM 1840 O WAT 434 20.366 8.200 19.258 1.00 0.00 +ATOM 1841 H1 WAT 434 20.926 8.405 19.430 1.00 0.00 +ATOM 1842 H2 WAT 434 19.929 8.099 19.686 1.00 0.00 +TER +ATOM 1843 O WAT 435 20.104 1.099 10.754 1.00 0.00 +ATOM 1844 H1 WAT 435 19.552 1.214 11.011 1.00 0.00 +ATOM 1845 H2 WAT 435 20.241 0.527 10.557 1.00 0.00 +TER +ATOM 1846 O WAT 436 23.572 14.754 7.812 1.00 0.00 +ATOM 1847 H1 WAT 436 23.370 14.201 7.618 1.00 0.00 +ATOM 1848 H2 WAT 436 23.249 15.267 7.680 1.00 0.00 +TER +ATOM 1849 O WAT 437 18.699 22.648 15.674 1.00 0.00 +ATOM 1850 H1 WAT 437 18.290 22.182 15.682 1.00 0.00 +ATOM 1851 H2 WAT 437 18.499 23.235 15.660 1.00 0.00 +TER +ATOM 1852 O WAT 438 25.027 4.531 15.084 1.00 0.00 +ATOM 1853 H1 WAT 438 24.541 4.820 15.338 1.00 0.00 +ATOM 1854 H2 WAT 438 25.388 4.167 15.433 1.00 0.00 +TER +ATOM 1855 O WAT 439 4.628 10.256 26.374 1.00 0.00 +ATOM 1856 H1 WAT 439 4.985 9.757 26.282 1.00 0.00 +ATOM 1857 H2 WAT 439 4.012 10.196 26.393 1.00 0.00 +TER +ATOM 1858 O WAT 440 11.682 24.480 27.480 1.00 0.00 +ATOM 1859 H1 WAT 440 11.165 24.822 27.499 1.00 0.00 +ATOM 1860 H2 WAT 440 11.647 23.872 27.363 1.00 0.00 +TER +ATOM 1861 O WAT 441 13.212 29.560 29.575 1.00 0.00 +ATOM 1862 H1 WAT 441 12.885 29.068 29.764 1.00 0.00 +ATOM 1863 H2 WAT 441 12.948 29.984 29.206 1.00 0.00 +TER +ATOM 1864 O WAT 442 11.348 6.833 17.281 1.00 0.00 +ATOM 1865 H1 WAT 442 10.758 7.023 17.275 1.00 0.00 +ATOM 1866 H2 WAT 442 11.808 7.249 17.287 1.00 0.00 +TER +ATOM 1867 O WAT 443 11.169 12.073 29.402 1.00 0.00 +ATOM 1868 H1 WAT 443 11.223 12.690 29.386 1.00 0.00 +ATOM 1869 H2 WAT 443 10.608 11.812 29.450 1.00 0.00 +TER +ATOM 1870 O WAT 444 13.440 10.741 9.084 1.00 0.00 +ATOM 1871 H1 WAT 444 12.950 10.721 8.704 1.00 0.00 +ATOM 1872 H2 WAT 444 13.369 10.927 9.671 1.00 0.00 +TER +ATOM 1873 O WAT 445 14.936 17.436 3.594 1.00 0.00 +ATOM 1874 H1 WAT 445 15.406 17.505 3.992 1.00 0.00 +ATOM 1875 H2 WAT 445 14.757 16.868 3.420 1.00 0.00 +TER +ATOM 1876 O WAT 446 26.077 26.956 15.932 1.00 0.00 +ATOM 1877 H1 WAT 446 25.810 26.518 15.583 1.00 0.00 +ATOM 1878 H2 WAT 446 26.629 26.850 16.192 1.00 0.00 +TER +ATOM 1879 O WAT 447 17.097 1.785 27.647 1.00 0.00 +ATOM 1880 H1 WAT 447 17.412 1.299 27.869 1.00 0.00 +ATOM 1881 H2 WAT 447 17.360 2.347 27.637 1.00 0.00 +TER +ATOM 1882 O WAT 448 22.233 22.410 23.421 1.00 0.00 +ATOM 1883 H1 WAT 448 22.550 22.878 23.676 1.00 0.00 +ATOM 1884 H2 WAT 448 22.036 21.940 23.775 1.00 0.00 +TER +ATOM 1885 O WAT 449 10.819 7.608 15.030 1.00 0.00 +ATOM 1886 H1 WAT 449 11.405 7.429 15.122 1.00 0.00 +ATOM 1887 H2 WAT 449 10.392 7.193 14.854 1.00 0.00 +TER +ATOM 1888 O WAT 450 14.435 2.173 0.417 1.00 0.00 +ATOM 1889 H1 WAT 450 14.070 1.846 0.037 1.00 0.00 +ATOM 1890 H2 WAT 450 14.231 2.334 0.980 1.00 0.00 +TER +ATOM 1891 O WAT 451 5.885 28.571 9.109 1.00 0.00 +ATOM 1892 H1 WAT 451 6.312 28.123 9.086 1.00 0.00 +ATOM 1893 H2 WAT 451 5.283 28.428 9.071 1.00 0.00 +TER +ATOM 1894 O WAT 452 23.858 13.314 24.552 1.00 0.00 +ATOM 1895 H1 WAT 452 23.371 13.670 24.697 1.00 0.00 +ATOM 1896 H2 WAT 452 23.779 12.807 24.204 1.00 0.00 +TER +ATOM 1897 O WAT 453 10.136 28.775 29.489 1.00 0.00 +ATOM 1898 H1 WAT 453 10.410 28.825 28.934 1.00 0.00 +ATOM 1899 H2 WAT 453 10.330 29.124 29.963 1.00 0.00 +TER +ATOM 1900 O WAT 454 18.450 21.985 2.564 1.00 0.00 +ATOM 1901 H1 WAT 454 18.346 21.405 2.371 1.00 0.00 +ATOM 1902 H2 WAT 454 17.975 22.350 2.723 1.00 0.00 +TER +ATOM 1903 O WAT 455 26.940 5.241 5.863 1.00 0.00 +ATOM 1904 H1 WAT 455 26.838 4.774 5.469 1.00 0.00 +ATOM 1905 H2 WAT 455 27.488 5.293 6.148 1.00 0.00 +TER +ATOM 1906 O WAT 456 24.094 9.616 10.260 1.00 0.00 +ATOM 1907 H1 WAT 456 23.555 9.481 10.535 1.00 0.00 +ATOM 1908 H2 WAT 456 24.363 10.166 10.358 1.00 0.00 +TER +ATOM 1909 O WAT 457 0.200 0.311 25.243 1.00 0.00 +ATOM 1910 H1 WAT 457 0.222 0.919 25.363 1.00 0.00 +ATOM 1911 H2 WAT 457 0.723 -0.002 25.128 1.00 0.00 +TER +ATOM 1912 O WAT 458 23.259 18.203 26.975 1.00 0.00 +ATOM 1913 H1 WAT 458 22.790 18.608 26.994 1.00 0.00 +ATOM 1914 H2 WAT 458 23.842 18.405 26.916 1.00 0.00 +TER +ATOM 1915 O WAT 459 7.064 2.500 22.257 1.00 0.00 +ATOM 1916 H1 WAT 459 6.545 2.161 22.232 1.00 0.00 +ATOM 1917 H2 WAT 459 7.607 2.227 22.375 1.00 0.00 +TER +ATOM 1918 O WAT 460 19.587 1.363 8.001 1.00 0.00 +ATOM 1919 H1 WAT 460 19.755 0.805 8.213 1.00 0.00 +ATOM 1920 H2 WAT 460 19.823 1.876 8.257 1.00 0.00 +TER +ATOM 1921 O WAT 461 6.744 1.248 24.306 1.00 0.00 +ATOM 1922 H1 WAT 461 7.333 1.054 24.281 1.00 0.00 +ATOM 1923 H2 WAT 461 6.286 0.838 24.382 1.00 0.00 +TER +ATOM 1924 O WAT 462 16.599 29.686 19.942 1.00 0.00 +ATOM 1925 H1 WAT 462 17.179 29.906 19.938 1.00 0.00 +ATOM 1926 H2 WAT 462 16.121 30.075 20.011 1.00 0.00 +TER +ATOM 1927 O WAT 463 12.241 6.946 24.582 1.00 0.00 +ATOM 1928 H1 WAT 463 12.207 6.469 24.187 1.00 0.00 +ATOM 1929 H2 WAT 463 12.714 6.985 24.981 1.00 0.00 +TER +ATOM 1930 O WAT 464 18.302 5.409 2.220 1.00 0.00 +ATOM 1931 H1 WAT 464 18.110 5.956 2.000 1.00 0.00 +ATOM 1932 H2 WAT 464 18.047 4.884 2.012 1.00 0.00 +TER +ATOM 1933 O WAT 465 28.280 22.393 27.074 1.00 0.00 +ATOM 1934 H1 WAT 465 28.267 23.010 27.022 1.00 0.00 +ATOM 1935 H2 WAT 465 27.755 22.066 27.036 1.00 0.00 +TER +ATOM 1936 O WAT 466 4.472 4.600 16.030 1.00 0.00 +ATOM 1937 H1 WAT 466 4.161 5.082 15.794 1.00 0.00 +ATOM 1938 H2 WAT 466 4.662 4.142 15.658 1.00 0.00 +TER +ATOM 1939 O WAT 467 26.914 5.527 20.628 1.00 0.00 +ATOM 1940 H1 WAT 467 26.583 5.128 20.287 1.00 0.00 +ATOM 1941 H2 WAT 467 27.402 5.817 20.379 1.00 0.00 +TER +ATOM 1942 O WAT 468 28.936 27.802 3.422 1.00 0.00 +ATOM 1943 H1 WAT 468 28.725 27.265 3.650 1.00 0.00 +ATOM 1944 H2 WAT 468 29.545 27.885 3.340 1.00 0.00 +TER +ATOM 1945 O WAT 469 4.173 20.373 1.094 1.00 0.00 +ATOM 1946 H1 WAT 469 4.234 19.759 1.148 1.00 0.00 +ATOM 1947 H2 WAT 469 3.609 20.629 1.084 1.00 0.00 +TER +ATOM 1948 O WAT 470 6.328 15.033 26.497 1.00 0.00 +ATOM 1949 H1 WAT 470 6.046 14.482 26.525 1.00 0.00 +ATOM 1950 H2 WAT 470 6.944 15.063 26.434 1.00 0.00 +TER +ATOM 1951 O WAT 471 8.729 23.084 0.265 1.00 0.00 +ATOM 1952 H1 WAT 471 9.012 22.910 0.788 1.00 0.00 +ATOM 1953 H2 WAT 471 8.873 23.626 0.000 1.00 0.00 +TER +ATOM 1954 O WAT 472 3.153 17.861 3.290 1.00 0.00 +ATOM 1955 H1 WAT 472 2.604 18.144 3.226 1.00 0.00 +ATOM 1956 H2 WAT 472 3.588 17.927 2.854 1.00 0.00 +TER +ATOM 1957 O WAT 473 24.968 9.642 14.553 1.00 0.00 +ATOM 1958 H1 WAT 473 24.819 9.297 15.046 1.00 0.00 +ATOM 1959 H2 WAT 473 24.576 9.686 14.075 1.00 0.00 +TER +ATOM 1960 O WAT 474 11.624 2.895 25.275 1.00 0.00 +ATOM 1961 H1 WAT 474 12.010 2.439 25.442 1.00 0.00 +ATOM 1962 H2 WAT 474 11.232 2.811 24.801 1.00 0.00 +TER +ATOM 1963 O WAT 475 1.979 0.005 14.660 1.00 0.00 +ATOM 1964 H1 WAT 475 1.446 0.205 14.414 1.00 0.00 +ATOM 1965 H2 WAT 475 2.406 0.414 14.847 1.00 0.00 +TER +ATOM 1966 O WAT 476 10.133 25.492 25.409 1.00 0.00 +ATOM 1967 H1 WAT 476 10.733 25.608 25.509 1.00 0.00 +ATOM 1968 H2 WAT 476 9.755 25.376 25.887 1.00 0.00 +TER +ATOM 1969 O WAT 477 24.292 26.942 8.166 1.00 0.00 +ATOM 1970 H1 WAT 477 23.803 27.322 8.184 1.00 0.00 +ATOM 1971 H2 WAT 477 24.212 26.329 8.217 1.00 0.00 +TER +ATOM 1972 O WAT 478 6.667 15.235 4.104 1.00 0.00 +ATOM 1973 H1 WAT 478 7.153 15.620 4.096 1.00 0.00 +ATOM 1974 H2 WAT 478 6.757 14.622 4.128 1.00 0.00 +TER +ATOM 1975 O WAT 479 7.543 5.370 25.111 1.00 0.00 +ATOM 1976 H1 WAT 479 7.700 4.801 24.918 1.00 0.00 +ATOM 1977 H2 WAT 479 7.981 5.767 25.296 1.00 0.00 +TER +ATOM 1978 O WAT 480 11.096 8.706 4.679 1.00 0.00 +ATOM 1979 H1 WAT 480 11.039 8.568 4.077 1.00 0.00 +ATOM 1980 H2 WAT 480 11.659 8.769 4.930 1.00 0.00 +TER +ATOM 1981 O WAT 481 7.200 25.699 8.002 1.00 0.00 +ATOM 1982 H1 WAT 481 7.362 26.102 7.559 1.00 0.00 +ATOM 1983 H2 WAT 481 7.407 25.776 8.581 1.00 0.00 +TER +ATOM 1984 O WAT 482 29.450 15.695 14.455 1.00 0.00 +ATOM 1985 H1 WAT 482 29.979 15.736 14.133 1.00 0.00 +ATOM 1986 H2 WAT 482 29.457 15.480 15.036 1.00 0.00 +TER +ATOM 1987 O WAT 483 4.436 14.258 0.374 1.00 0.00 +ATOM 1988 H1 WAT 483 3.876 14.047 0.211 1.00 0.00 +ATOM 1989 H2 WAT 483 4.553 14.867 0.366 1.00 0.00 +TER +ATOM 1990 O WAT 484 21.055 25.925 17.524 1.00 0.00 +ATOM 1991 H1 WAT 484 20.886 26.497 17.694 1.00 0.00 +ATOM 1992 H2 WAT 484 21.577 25.677 17.746 1.00 0.00 +TER +ATOM 1993 O WAT 485 12.983 5.933 12.435 1.00 0.00 +ATOM 1994 H1 WAT 485 12.886 6.348 12.885 1.00 0.00 +ATOM 1995 H2 WAT 485 13.467 5.546 12.470 1.00 0.00 +TER +ATOM 1996 O WAT 486 4.724 26.426 26.400 1.00 0.00 +ATOM 1997 H1 WAT 486 4.255 26.199 26.737 1.00 0.00 +ATOM 1998 H2 WAT 486 4.627 26.607 25.816 1.00 0.00 +TER +ATOM 1999 O WAT 487 11.329 28.840 22.615 1.00 0.00 +ATOM 2000 H1 WAT 487 11.773 29.208 22.841 1.00 0.00 +ATOM 2001 H2 WAT 487 11.098 28.382 22.964 1.00 0.00 +TER +ATOM 2002 O WAT 488 7.072 0.982 7.038 1.00 0.00 +ATOM 2003 H1 WAT 488 6.750 0.914 7.564 1.00 0.00 +ATOM 2004 H2 WAT 488 7.523 1.406 7.003 1.00 0.00 +TER +ATOM 2005 O WAT 489 14.001 17.343 6.203 1.00 0.00 +ATOM 2006 H1 WAT 489 13.393 17.368 6.325 1.00 0.00 +ATOM 2007 H2 WAT 489 14.347 16.888 6.443 1.00 0.00 +TER +ATOM 2008 O WAT 490 5.379 20.388 5.872 1.00 0.00 +ATOM 2009 H1 WAT 490 5.645 20.892 5.629 1.00 0.00 +ATOM 2010 H2 WAT 490 4.852 20.440 6.196 1.00 0.00 +TER +ATOM 2011 O WAT 491 14.724 13.679 7.872 1.00 0.00 +ATOM 2012 H1 WAT 491 14.355 13.183 7.817 1.00 0.00 +ATOM 2013 H2 WAT 491 15.226 13.653 8.234 1.00 0.00 +TER +ATOM 2014 O WAT 492 16.441 20.485 23.640 1.00 0.00 +ATOM 2015 H1 WAT 492 16.049 20.014 23.734 1.00 0.00 +ATOM 2016 H2 WAT 492 16.228 21.067 23.620 1.00 0.00 +TER +ATOM 2017 O WAT 493 6.130 15.968 23.590 1.00 0.00 +ATOM 2018 H1 WAT 493 6.062 16.334 23.094 1.00 0.00 +ATOM 2019 H2 WAT 493 6.680 15.932 23.876 1.00 0.00 +TER +ATOM 2020 O WAT 494 9.130 16.643 19.555 1.00 0.00 +ATOM 2021 H1 WAT 494 9.369 16.691 20.125 1.00 0.00 +ATOM 2022 H2 WAT 494 8.519 16.705 19.469 1.00 0.00 +TER +ATOM 2023 O WAT 495 22.548 26.926 23.923 1.00 0.00 +ATOM 2024 H1 WAT 495 22.517 27.522 23.755 1.00 0.00 +ATOM 2025 H2 WAT 495 22.033 26.580 23.935 1.00 0.00 +TER +ATOM 2026 O WAT 496 0.544 18.208 2.457 1.00 0.00 +ATOM 2027 H1 WAT 496 0.030 18.457 2.699 1.00 0.00 +ATOM 2028 H2 WAT 496 0.583 17.594 2.377 1.00 0.00 +TER +ATOM 2029 O WAT 497 9.054 13.309 28.746 1.00 0.00 +ATOM 2030 H1 WAT 497 8.724 12.811 28.913 1.00 0.00 +ATOM 2031 H2 WAT 497 8.993 13.841 29.059 1.00 0.00 +TER +ATOM 2032 O WAT 498 0.991 10.722 17.302 1.00 0.00 +ATOM 2033 H1 WAT 498 1.479 10.530 17.632 1.00 0.00 +ATOM 2034 H2 WAT 498 1.050 11.200 16.910 1.00 0.00 +TER +ATOM 2035 O WAT 499 21.393 1.456 28.057 1.00 0.00 +ATOM 2036 H1 WAT 499 21.440 1.273 27.467 1.00 0.00 +ATOM 2037 H2 WAT 499 21.228 1.051 28.496 1.00 0.00 +TER +ATOM 2038 O WAT 500 22.961 2.818 24.400 1.00 0.00 +ATOM 2039 H1 WAT 500 23.183 2.699 23.833 1.00 0.00 +ATOM 2040 H2 WAT 500 22.917 3.404 24.598 1.00 0.00 +TER +ATOM 2041 O WAT 501 0.546 22.239 8.186 1.00 0.00 +ATOM 2042 H1 WAT 501 -0.017 22.444 8.344 1.00 0.00 +ATOM 2043 H2 WAT 501 0.827 21.806 8.531 1.00 0.00 +TER +ATOM 2044 O WAT 502 1.285 9.043 5.076 1.00 0.00 +ATOM 2045 H1 WAT 502 1.336 8.430 5.152 1.00 0.00 +ATOM 2046 H2 WAT 502 0.745 9.289 4.894 1.00 0.00 +TER +ATOM 2047 O WAT 503 1.349 27.487 15.772 1.00 0.00 +ATOM 2048 H1 WAT 503 1.808 27.167 16.039 1.00 0.00 +ATOM 2049 H2 WAT 503 1.066 27.943 16.083 1.00 0.00 +TER +ATOM 2050 O WAT 504 0.000 25.961 13.960 1.00 0.00 +ATOM 2051 H1 WAT 504 0.486 25.890 14.338 1.00 0.00 +ATOM 2052 H2 WAT 504 0.000 26.413 13.535 1.00 0.00 +TER +ATOM 2053 O WAT 505 3.344 16.810 13.875 1.00 0.00 +ATOM 2054 H1 WAT 505 3.592 16.605 14.406 1.00 0.00 +ATOM 2055 H2 WAT 505 3.533 16.574 13.334 1.00 0.00 +TER +ATOM 2056 O WAT 506 3.412 23.572 15.448 1.00 0.00 +ATOM 2057 H1 WAT 506 3.708 23.395 14.933 1.00 0.00 +ATOM 2058 H2 WAT 506 3.696 23.533 15.998 1.00 0.00 +TER +ATOM 2059 O WAT 507 12.914 1.625 22.491 1.00 0.00 +ATOM 2060 H1 WAT 507 12.883 1.989 21.990 1.00 0.00 +ATOM 2061 H2 WAT 507 13.163 1.841 23.016 1.00 0.00 +TER +ATOM 2062 O WAT 508 10.414 11.653 12.035 1.00 0.00 +ATOM 2063 H1 WAT 508 11.021 11.773 11.987 1.00 0.00 +ATOM 2064 H2 WAT 508 10.089 11.489 11.533 1.00 0.00 +TER +ATOM 2065 O WAT 509 5.576 18.710 13.024 1.00 0.00 +ATOM 2066 H1 WAT 509 5.200 18.685 13.517 1.00 0.00 +ATOM 2067 H2 WAT 509 5.437 19.079 12.546 1.00 0.00 +TER +ATOM 2068 O WAT 510 28.260 20.339 17.932 1.00 0.00 +ATOM 2069 H1 WAT 510 28.627 20.783 18.162 1.00 0.00 +ATOM 2070 H2 WAT 510 28.479 19.763 17.860 1.00 0.00 +TER +ATOM 2071 O WAT 511 24.121 6.724 25.579 1.00 0.00 +ATOM 2072 H1 WAT 511 24.025 7.314 25.411 1.00 0.00 +ATOM 2073 H2 WAT 511 24.698 6.498 25.603 1.00 0.00 +TER +ATOM 2074 O WAT 512 0.239 16.549 25.419 1.00 0.00 +ATOM 2075 H1 WAT 512 0.606 16.182 25.759 1.00 0.00 +ATOM 2076 H2 WAT 512 0.044 17.091 25.649 1.00 0.00 +TER +ATOM 2077 O WAT 513 5.753 10.515 0.908 1.00 0.00 +ATOM 2078 H1 WAT 513 6.039 10.082 1.247 1.00 0.00 +ATOM 2079 H2 WAT 513 5.203 10.393 0.648 1.00 0.00 +TER +ATOM 2080 O WAT 514 10.893 12.388 9.411 1.00 0.00 +ATOM 2081 H1 WAT 514 11.374 12.015 9.530 1.00 0.00 +ATOM 2082 H2 WAT 514 10.314 12.171 9.453 1.00 0.00 +TER +ATOM 2083 O WAT 515 15.517 25.193 21.151 1.00 0.00 +ATOM 2084 H1 WAT 515 15.884 24.694 21.164 1.00 0.00 +ATOM 2085 H2 WAT 515 15.765 25.759 21.096 1.00 0.00 +TER +ATOM 2086 O WAT 516 17.154 1.984 9.061 1.00 0.00 +ATOM 2087 H1 WAT 516 17.554 1.750 9.473 1.00 0.00 +ATOM 2088 H2 WAT 516 17.352 2.386 8.631 1.00 0.00 +TER +ATOM 2089 O WAT 517 13.282 26.936 28.028 1.00 0.00 +ATOM 2090 H1 WAT 517 12.664 26.986 28.027 1.00 0.00 +ATOM 2091 H2 WAT 517 13.599 27.030 28.553 1.00 0.00 +TER +ATOM 2092 O WAT 518 17.422 10.561 18.298 1.00 0.00 +ATOM 2093 H1 WAT 518 16.939 10.180 18.220 1.00 0.00 +ATOM 2094 H2 WAT 518 17.993 10.327 18.366 1.00 0.00 +TER +ATOM 2095 O WAT 519 4.516 9.940 28.813 1.00 0.00 +ATOM 2096 H1 WAT 519 4.947 9.681 29.177 1.00 0.00 +ATOM 2097 H2 WAT 519 4.118 9.581 28.502 1.00 0.00 +TER +ATOM 2098 O WAT 520 17.670 6.677 17.210 1.00 0.00 +ATOM 2099 H1 WAT 520 17.533 7.272 17.103 1.00 0.00 +ATOM 2100 H2 WAT 520 18.260 6.488 17.201 1.00 0.00 +TER +ATOM 2101 O WAT 521 21.455 4.909 7.886 1.00 0.00 +ATOM 2102 H1 WAT 521 22.060 4.794 7.808 1.00 0.00 +ATOM 2103 H2 WAT 521 21.060 4.440 7.981 1.00 0.00 +TER +ATOM 2104 O WAT 522 2.516 0.260 4.073 1.00 0.00 +ATOM 2105 H1 WAT 522 3.099 0.368 3.891 1.00 0.00 +ATOM 2106 H2 WAT 522 2.196 0.702 4.366 1.00 0.00 +TER +ATOM 2107 O WAT 523 4.615 20.694 19.891 1.00 0.00 +ATOM 2108 H1 WAT 523 5.120 20.346 19.979 1.00 0.00 +ATOM 2109 H2 WAT 523 4.240 20.580 19.411 1.00 0.00 +TER +ATOM 2110 O WAT 524 29.499 24.190 24.724 1.00 0.00 +ATOM 2111 H1 WAT 524 29.948 24.619 24.722 1.00 0.00 +ATOM 2112 H2 WAT 524 29.567 23.672 25.058 1.00 0.00 +TER +ATOM 2113 O WAT 525 21.672 9.588 4.091 1.00 0.00 +ATOM 2114 H1 WAT 525 21.905 10.032 3.727 1.00 0.00 +ATOM 2115 H2 WAT 525 21.089 9.394 4.009 1.00 0.00 +TER +ATOM 2116 O WAT 526 18.730 26.499 21.486 1.00 0.00 +ATOM 2117 H1 WAT 526 18.126 26.564 21.363 1.00 0.00 +ATOM 2118 H2 WAT 526 19.076 26.115 21.144 1.00 0.00 +TER +ATOM 2119 O WAT 527 9.607 25.807 16.830 1.00 0.00 +ATOM 2120 H1 WAT 527 9.630 25.671 17.435 1.00 0.00 +ATOM 2121 H2 WAT 527 10.008 26.213 16.588 1.00 0.00 +TER +ATOM 2122 O WAT 528 13.746 3.534 14.818 1.00 0.00 +ATOM 2123 H1 WAT 528 14.039 2.987 14.828 1.00 0.00 +ATOM 2124 H2 WAT 528 13.207 3.603 15.117 1.00 0.00 +TER +ATOM 2125 O WAT 529 18.413 13.637 24.364 1.00 0.00 +ATOM 2126 H1 WAT 529 17.919 13.937 24.140 1.00 0.00 +ATOM 2127 H2 WAT 529 18.905 13.956 24.565 1.00 0.00 +TER +ATOM 2128 O WAT 530 16.578 13.871 3.659 1.00 0.00 +ATOM 2129 H1 WAT 530 16.091 13.962 3.286 1.00 0.00 +ATOM 2130 H2 WAT 530 16.612 13.356 4.003 1.00 0.00 +TER +ATOM 2131 O WAT 531 8.653 3.014 29.050 1.00 0.00 +ATOM 2132 H1 WAT 531 8.534 3.288 28.507 1.00 0.00 +ATOM 2133 H2 WAT 531 8.419 3.249 29.574 1.00 0.00 +TER +ATOM 2134 O WAT 532 3.971 9.195 9.156 1.00 0.00 +ATOM 2135 H1 WAT 532 3.586 9.574 9.460 1.00 0.00 +ATOM 2136 H2 WAT 532 4.000 9.215 8.537 1.00 0.00 +TER +ATOM 2137 O WAT 533 27.947 17.787 1.529 1.00 0.00 +ATOM 2138 H1 WAT 533 28.202 17.748 0.965 1.00 0.00 +ATOM 2139 H2 WAT 533 28.306 17.881 2.025 1.00 0.00 +TER +ATOM 2140 O WAT 534 3.190 10.882 22.997 1.00 0.00 +ATOM 2141 H1 WAT 534 3.722 10.930 22.681 1.00 0.00 +ATOM 2142 H2 WAT 534 2.664 11.104 22.755 1.00 0.00 +TER +ATOM 2143 O WAT 535 5.447 4.296 2.498 1.00 0.00 +ATOM 2144 H1 WAT 535 5.039 3.856 2.342 1.00 0.00 +ATOM 2145 H2 WAT 535 5.717 4.639 2.058 1.00 0.00 +TER +ATOM 2146 O WAT 536 20.409 27.778 27.962 1.00 0.00 +ATOM 2147 H1 WAT 536 20.525 27.172 27.899 1.00 0.00 +ATOM 2148 H2 WAT 536 20.406 28.036 28.526 1.00 0.00 +TER +ATOM 2149 O WAT 537 18.284 21.483 20.928 1.00 0.00 +ATOM 2150 H1 WAT 537 18.885 21.379 20.818 1.00 0.00 +ATOM 2151 H2 WAT 537 17.883 21.010 20.934 1.00 0.00 +TER +ATOM 2152 O WAT 538 14.858 24.299 18.612 1.00 0.00 +ATOM 2153 H1 WAT 538 14.413 24.729 18.590 1.00 0.00 +ATOM 2154 H2 WAT 538 14.712 23.706 18.723 1.00 0.00 +TER +ATOM 2155 O WAT 539 16.766 9.510 15.589 1.00 0.00 +ATOM 2156 H1 WAT 539 17.222 9.842 15.331 1.00 0.00 +ATOM 2157 H2 WAT 539 16.899 9.075 16.010 1.00 0.00 +TER +ATOM 2158 O WAT 540 26.163 12.276 29.807 1.00 0.00 +ATOM 2159 H1 WAT 540 25.607 12.166 30.058 1.00 0.00 +ATOM 2160 H2 WAT 540 26.662 11.973 30.014 1.00 0.00 +TER +ATOM 2161 O WAT 541 17.785 11.473 2.681 1.00 0.00 +ATOM 2162 H1 WAT 541 18.090 11.165 3.123 1.00 0.00 +ATOM 2163 H2 WAT 541 18.051 11.569 2.129 1.00 0.00 +TER +ATOM 2164 O WAT 542 26.707 27.581 9.065 1.00 0.00 +ATOM 2165 H1 WAT 542 26.393 28.056 9.310 1.00 0.00 +ATOM 2166 H2 WAT 542 26.409 27.151 8.732 1.00 0.00 +TER +ATOM 2167 O WAT 543 27.866 3.237 18.754 1.00 0.00 +ATOM 2168 H1 WAT 543 27.496 2.774 18.573 1.00 0.00 +ATOM 2169 H2 WAT 543 27.626 3.795 18.878 1.00 0.00 +TER +ATOM 2170 O WAT 544 20.406 12.250 2.132 1.00 0.00 +ATOM 2171 H1 WAT 544 20.344 12.849 1.987 1.00 0.00 +ATOM 2172 H2 WAT 544 20.203 11.813 1.741 1.00 0.00 +TER +ATOM 2173 O WAT 545 8.889 0.215 14.718 1.00 0.00 +ATOM 2174 H1 WAT 545 9.336 -0.003 15.089 1.00 0.00 +ATOM 2175 H2 WAT 545 8.900 0.808 14.535 1.00 0.00 +TER +ATOM 2176 O WAT 546 7.942 26.158 29.535 1.00 0.00 +ATOM 2177 H1 WAT 546 7.790 26.691 29.258 1.00 0.00 +ATOM 2178 H2 WAT 546 7.633 25.972 30.039 1.00 0.00 +TER 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0.00 +ATOM 2198 H1 WAT 553 26.605 20.361 21.325 1.00 0.00 +ATOM 2199 H2 WAT 553 26.080 19.876 20.523 1.00 0.00 +TER +ATOM 2200 O WAT 554 7.955 4.489 3.079 1.00 0.00 +ATOM 2201 H1 WAT 554 7.480 4.315 3.437 1.00 0.00 +ATOM 2202 H2 WAT 554 8.345 4.931 3.273 1.00 0.00 +TER +ATOM 2203 O WAT 555 6.485 10.696 6.441 1.00 0.00 +ATOM 2204 H1 WAT 555 6.136 10.723 6.953 1.00 0.00 +ATOM 2205 H2 WAT 555 6.216 10.633 5.886 1.00 0.00 +TER +ATOM 2206 O WAT 556 18.005 19.488 16.030 1.00 0.00 +ATOM 2207 H1 WAT 556 17.797 20.071 16.046 1.00 0.00 +ATOM 2208 H2 WAT 556 18.610 19.372 16.102 1.00 0.00 +TER +ATOM 2209 O WAT 557 7.151 6.518 1.155 1.00 0.00 +ATOM 2210 H1 WAT 557 7.337 5.935 1.254 1.00 0.00 +ATOM 2211 H2 WAT 557 7.526 6.991 1.298 1.00 0.00 +TER +ATOM 2212 O WAT 558 16.853 0.546 4.183 1.00 0.00 +ATOM 2213 H1 WAT 558 16.381 0.604 4.580 1.00 0.00 +ATOM 2214 H2 WAT 558 17.437 0.602 4.384 1.00 0.00 +TER +ATOM 2215 O WAT 559 10.971 19.959 4.176 1.00 0.00 +ATOM 2216 H1 WAT 559 11.183 19.380 4.242 1.00 0.00 +ATOM 2217 H2 WAT 559 10.363 20.073 4.221 1.00 0.00 +TER +ATOM 2218 O WAT 560 16.418 20.642 9.994 1.00 0.00 +ATOM 2219 H1 WAT 560 16.322 20.029 9.994 1.00 0.00 +ATOM 2220 H2 WAT 560 15.935 21.031 9.994 1.00 0.00 +TER +ATOM 2221 O WAT 561 27.409 1.772 22.938 1.00 0.00 +ATOM 2222 H1 WAT 561 26.805 1.752 23.079 1.00 0.00 +ATOM 2223 H2 WAT 561 27.656 2.293 22.710 1.00 0.00 +TER +ATOM 2224 O WAT 562 26.148 17.345 27.226 1.00 0.00 +ATOM 2225 H1 WAT 562 26.395 17.485 27.777 1.00 0.00 +ATOM 2226 H2 WAT 562 26.246 16.786 26.975 1.00 0.00 +TER +ATOM 2227 O WAT 563 5.810 26.906 13.366 1.00 0.00 +ATOM 2228 H1 WAT 563 6.379 26.902 13.118 1.00 0.00 +ATOM 2229 H2 WAT 563 5.698 26.593 13.890 1.00 0.00 +TER +ATOM 2230 O WAT 564 29.150 0.829 1.385 1.00 0.00 +ATOM 2231 H1 WAT 564 29.105 1.386 1.654 1.00 0.00 +ATOM 2232 H2 WAT 564 29.218 0.321 1.733 1.00 0.00 +TER +ATOM 2233 O WAT 565 26.295 1.978 20.348 1.00 0.00 +ATOM 2234 H1 WAT 565 26.525 2.303 20.824 1.00 0.00 +ATOM 2235 H2 WAT 565 26.495 1.400 20.242 1.00 0.00 +TER +ATOM 2236 O WAT 566 20.628 28.877 24.745 1.00 0.00 +ATOM 2237 H1 WAT 566 20.950 28.588 25.188 1.00 0.00 +ATOM 2238 H2 WAT 566 20.920 29.243 24.337 1.00 0.00 +TER +ATOM 2239 O WAT 567 7.492 10.840 8.682 1.00 0.00 +ATOM 2240 H1 WAT 567 7.448 10.232 8.792 1.00 0.00 +ATOM 2241 H2 WAT 567 7.790 11.207 9.082 1.00 0.00 +TER +ATOM 2242 O WAT 568 29.547 0.834 8.182 1.00 0.00 +ATOM 2243 H1 WAT 568 30.000 0.680 7.787 1.00 0.00 +ATOM 2244 H2 WAT 568 29.687 1.030 8.753 1.00 0.00 +TER +ATOM 2245 O WAT 569 21.004 1.661 2.600 1.00 0.00 +ATOM 2246 H1 WAT 569 20.766 2.229 2.672 1.00 0.00 +ATOM 2247 H2 WAT 569 21.615 1.571 2.660 1.00 0.00 +TER +ATOM 2248 O WAT 570 3.313 6.626 10.712 1.00 0.00 +ATOM 2249 H1 WAT 570 3.795 6.962 10.513 1.00 0.00 +ATOM 2250 H2 WAT 570 2.825 6.907 10.972 1.00 0.00 +TER +ATOM 2251 O WAT 571 16.168 22.380 6.415 1.00 0.00 +ATOM 2252 H1 WAT 571 16.406 22.944 6.313 1.00 0.00 +ATOM 2253 H2 WAT 571 16.543 21.888 6.460 1.00 0.00 +TER +ATOM 2254 O WAT 572 13.678 14.647 25.184 1.00 0.00 +ATOM 2255 H1 WAT 572 13.892 14.509 25.749 1.00 0.00 +ATOM 2256 H2 WAT 572 13.997 14.471 24.681 1.00 0.00 +TER +ATOM 2257 O WAT 573 2.863 12.887 4.426 1.00 0.00 +ATOM 2258 H1 WAT 573 2.478 12.674 4.862 1.00 0.00 +ATOM 2259 H2 WAT 573 3.097 13.459 4.471 1.00 0.00 +TER +END diff --git a/autosolvate/tests/refs/multicomponent/naphthalene-water-acetonitrile.prmtop b/autosolvate/tests/refs/multicomponent/naphthalene-water-acetonitrile.prmtop new file mode 100644 index 0000000..0490db3 --- /dev/null +++ b/autosolvate/tests/refs/multicomponent/naphthalene-water-acetonitrile.prmtop @@ -0,0 +1,5421 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 07/14/24 00:30:46 +%FLAG TITLE +%FORMAT(20a4) +default_name +%FLAG POINTERS +%FORMAT(10I8) + 2259 7 1724 361 1066 189 559 20 0 0 + 4477 573 361 189 20 7 5 3 8 0 + 0 0 0 0 0 0 0 1 18 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +C C1 C2 C3 C4 C5 C6 C7 C8 C9 H H1 H2 H3 H4 H5 H6 H7 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 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+%FLAG IPOL +%FORMAT(1I8) + 0 diff --git a/autosolvate/tests/test_multicomponent.py b/autosolvate/tests/test_multicomponent.py index 5b46392..a74560c 100644 --- a/autosolvate/tests/test_multicomponent.py +++ b/autosolvate/tests/test_multicomponent.py @@ -11,8 +11,6 @@ from . import helper_functions as hp - - def test_ionpair_solvation(tmpdir): """ @TODO: @@ -46,35 +44,6 @@ def test_ionpair_solvation(tmpdir): 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")) - -def test_ionpair_solvation_custom_solvent(tmpdir): - testName = "test_custom_ionpair_solvation" - solutexyz = hp.get_input_dir("ionpair.pdb") - name = "ionpair" - inst = MulticomponentSolventBoxBuilder( - xyzfile = solutexyz, - slu_charge={"SUF":-2, "TPA":1}, - solvent="acetonitrile", - cube_size=50, - charge_method="bcc", - folder = os.getcwd(), - custom_ionpair = True - ) - inst.build() - path_fragment_exist = True - for res in ("TPA", "SUF"): - 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"): - path_main_exist *= os.path.exists(f"{name}.{suffix}") - assert path_main_exist - - - def test_multicomponent(tmpdir): testName = "test_multicomponent" inpfname = "PAHs" @@ -93,30 +62,64 @@ def test_multicomponent(tmpdir): 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() - +def test_mixture_builder_file_input(): + test_name = "test_mixture_builder_file_input" + inputfilepath = hp.get_input_dir("step1_input.json") + startmulticomponent(["-f", inputfilepath]) + + solute_path_exist = True + solute_path_exist *= os.path.exists("naphthalene.mol2") + solute_path_exist *= os.path.exists("naphthalene.frcmod") + assert solute_path_exist + + # predefined solvent will not generate the mol2 and frcmod files. 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") + path_exist *= os.path.exists("naphthalene-water-acetonitrile.pdb") + path_exist *= os.path.exists("naphthalene-water-acetonitrile.prmtop") + path_exist *= os.path.exists("naphthalene-water-acetonitrile.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 + assert hp.compare_pdb( + "naphthalene-water-acetonitrile.pdb", + hp.get_reference_dir(f"multicomponent/naphthalene-water-acetonitrile.pdb"), + threshold = np.inf, # I set it to inf because packmol has some randomness in the output. This function will check the number of atoms and residues. + ) + assert hp.compare_inpcrd_prmtop( + "naphthalene-water-acetonitrile.prmtop", + hp.get_reference_dir(f"multicomponent/naphthalene-water-acetonitrile.prmtop"), + threshold = np.inf, # I set it to inf because packmol has some randomness in the output. This function will check the topology and force field parameters. + ) + +def test_ionpair_solvation_file_input(tmpdir): + testName = "test_ionpair_solvation_file_input" + inputfilepath = hp.get_input_dir("ionpair_input.json") + startmulticomponent(["-f", inputfilepath]) + path_fragment_exist = True + for res in ("TPA", "SUF"): + path_fragment_exist *= os.path.exists(f"ionpair-{res.lower()}.pdb") + path_fragment_exist *= os.path.exists(f"ionpair-{res.lower()}.lib") + assert path_fragment_exist + path_main_exist = True + for suffix in ("lib", "pdb"): + path_main_exist *= os.path.exists(f"ionpair.{suffix}") + assert path_main_exist + assert hp.compare_inpcrd_prmtop( + "ionpair-acetonitrile-toluene.prmtop", + hp.get_reference_dir("multicomponent/ionpair-acetonitrile-toluene.prmtop"), + threshold=np.inf, + ) + +def test_mixture_builder_cmd_input(): + """This is a legacy feature, designed solely to respect the habits of users of the older version. It is not recommended for use.""" + test_name = "test_mixture_builder_cmd_input" + solute_xyz = hp.get_input_dir("naphthalene_neutral.xyz") + startmulticomponent([ + "-m", solute_xyz, + "-o", "mybox", + "-c", "0", + "-u", "1", + "-s", "water", + "-b", "20", + "-t", "0.8", + ]) + assert os.path.exists("mybox.prmtop") \ No newline at end of file diff --git a/autosolvate/tests/test_tmc_boxgen.py b/autosolvate/tests/test_tmc_boxgen.py index 2744899..e558dcf 100644 --- a/autosolvate/tests/test_tmc_boxgen.py +++ b/autosolvate/tests/test_tmc_boxgen.py @@ -67,7 +67,7 @@ def test_tmc_water_solvated(tmpdir): mol_tmc.update() systemname = tmcname + "_water_solvated" - system = SolvatedSystem(systemname, mol_tmc, AMBER_WATER, cubesize=30, folder=mol_tmc.folder) + system = SolvatedSystem(systemname, mol_tmc, AMBER_WATER_BOX, cubesize=30, folder=mol_tmc.folder) system.set_closeness(automate=True) TleapDocker(workfolder=mol_tmc.folder).run(system) diff --git a/autosolvate/utils/__init__.py b/autosolvate/utils/__init__.py index cc63f11..86b5641 100644 --- a/autosolvate/utils/__init__.py +++ b/autosolvate/utils/__init__.py @@ -1,4 +1,5 @@ from .tools import * +from .inputparser import * from .tools_fffit import * from .frcmod import * from .check_executables import * diff --git a/autosolvate/utils/inputparser.py b/autosolvate/utils/inputparser.py new file mode 100644 index 0000000..5aea04d --- /dev/null +++ b/autosolvate/utils/inputparser.py @@ -0,0 +1,115 @@ +# This module is here to process the json input of multicomponent.py + +import os +import re +import copy +import json +import shutil + +from typing import Iterable, List, Dict, Any, Tuple + + +def convert_cmd_to_dict(argument_dict:Dict[str, Any]) -> Dict[str, Any]: + special_arguments = ["solute", "solvent"] + newdata = {} + for key, value in argument_dict.items(): + if key not in special_arguments: + newdata[key] = value + data = argument_dict + if "main" in data and data["main"]: + newdata["solute"] = dict() + newdata['solute']['xyzfile'] = data["main"] + if "charge" in data: + newdata["solute"]["charge"] = data["charge"] + if "spinmult" in data: + newdata["solute"]["spinmult"] = data["spinmult"] + if "solvent" in data and data["solvent"]: + newdata["solvent"] = dict() + if "solventoff" in data: + newdata["solvent"]["off"] = data["solventoff"] + if "solventfrcmod" in data: + newdata["solvent"]["frcmod"] = data["solventfrcmod"] + if "solvent" in data: + newdata["solvent"]["name"] = data["solvent"] + return newdata + + +def correct_keyword(data:dict) -> dict: + """ + Correct the key in the dictionary to the acceptable keys + """ + keyword_dict = { + "chargemethod": "charge_method", + "cubesize": "cube_size", + "fragmentcharge": "fragment_charge", + "fragmentspinmultiplicity": "fragment_spinmult", + "fragmentmultiplicity": "fragment_spinmult", + "spinmultiplicity": "spinmult", + "multiplicity": "spinmult", + "output": "prefix", + } + newdata = {} + for key, value in data.items(): + if key in keyword_dict: + newdata[keyword_dict[key]] = value + else: + newdata[key] = value + return newdata + +def add_missing_xyzfile_keyword(data:dict, support_input_format:Iterable[str] = ("xyz", "pdb", "mol2", "prep", "off", "lib")) -> dict: + if "xyzfile" in data: + return data + for key, value in data.items(): + if key in support_input_format and not "xyzfile" in data and isinstance(value, str) and os.path.isfile(value): + data["xyzfile"] = value + break + return data + +def overwrite_keyword(data:dict, arguments:List[Tuple[str, Any]]) -> dict: + """ + Overwrite the keyword in the dictionary with the arguments + """ + newdata = copy.deepcopy(data) + ignoredargs = [] + arguments + for key, value in arguments: + if isinstance(value, str) and value == "": + ignoredargs.append(key) + for key in ignoredargs: + arguments.remove((key, "")) + for key, value in arguments: + newdata[key] = value + if "main" in data and data["main"]: + newdata["solute"] = dict() + newdata['solute']['xyzfile'] = data["main"] + if "charge" in data: + newdata["solute"]["charge"] = data["charge"] + if "spinmult" in data: + newdata["solute"]["spinmult"] = data["spinmult"] + if "solvent" in data and data["solvent"]: + newdata["solvent"] = dict() + if "solventoff" in data: + newdata["solvent"]["off"] = data["solventoff"] + if "solventfrcmod" in data: + newdata["solvent"]["frcmod"] = data["solventfrcmod"] + if "solvent" in data: + newdata["solvent"]["name"] = data["solvent"] + + return newdata + +def check_inputs(data:dict) -> dict: + """ + Check if the input is valid + """ + if "solute" not in data and "solutes" not in data: + raise ValueError("No solute is provided") + if "solvent" not in data and "solvents" not in data: + raise ValueError("No solvent is provided") + if "solute" in data and "solutes" in data: + raise ValueError("You cannot provide both solute and solutes, only provide the solute argument if you want to use single solute") + if "solvent" in data and "solvents" in data: + raise ValueError("You cannot provide both solvent and solvents, only provide the solvent argument if you want to use single solvent") + if "solutes" in data and (not isinstance(data["solutes"], list) or len(data["solutes"]) == 0): + raise ValueError("solutes must be a list") + if "solvents" in data and (not isinstance(data["solvents"], list) or len(data["solvents"]) == 0): + raise ValueError("solvents must be a list") \ No newline at end of file diff --git a/autosolvate/utils/tools.py b/autosolvate/utils/tools.py index 90ed69f..37d205a 100644 --- a/autosolvate/utils/tools.py +++ b/autosolvate/utils/tools.py @@ -4,13 +4,16 @@ ''' import os import numpy as np -from openbabel import pybel -from openbabel import openbabel as ob import subprocess from typing import List, Tuple, Dict, Union, Optional, Any, Callable, Iterable +from openbabel import pybel +from openbabel import openbabel as ob +import parmed as pmd + from ..Common import * +# multicomponent utilities def check_multicomponent(filename:str): """ Check if the given file contains multiple molecules @@ -259,6 +262,8 @@ def write_xyz(fname, element, data, energy = ""): f.write(f"{element[i]} {data[i][0]:>12.8f} {data[i][1]:>12.8f} {data[i][2]:>12.8f}\n") f.close() + +# processing PDB def getHeadTail(mol2): r""" Detect start and end of coordinates @@ -306,7 +311,160 @@ def updatePDB(obmol:ob.OBMol, pdbpath:str): pyobmol = pybel.Molecule(ob.OBMol(obmol)) pyobmol.write("pdb", pdbpath, overwrite=True) -# other functions +def xyz_to_pdb(mol: object) -> None: + r''' + Convert xyz file to pdb file using openbabel + ''' + # os.system('ob -ixyz {} -opdb -O {}'.format(mol.xyz, mol.name+'.pdb')) + obConversion = ob.OBConversion() + obConversion.SetInAndOutFormats("xyz", "pdb") + OBMOL = ob.OBMol() + obConversion.ReadFile(OBMOL, mol.xyz) + obConversion.WriteFile(OBMOL, mol.name+'/'+mol.name+'.pdb') + mol.update() + edit_pdb(mol) + +def edit_pdb(mol: object) -> None: + with open(mol.name+'/'+mol.pdb, 'r') as f: + lines = f.readlines() + with open(mol.name+'/'+mol.pdb, 'w') as f: + for line in lines: + if line.startswith('CONECT'): + continue + else: + f.write(line) + +def edit_system_pdb(box: object) -> None: + with open(box.name+'/'+box.system_pdb, 'r') as f: + lines = f.readlines() + with open(box.name+'/'+box.system_pdb, 'w') as f: + this_resid = 1 + last_resid = 1 + for line in lines: + if 'ATOM' in line: + last_resid = int(this_resid) + this_resid = int(line[22:26]) + if last_resid != this_resid: + f.write("TER\n") + f.write(line) + f.close() + +def assign_water_pdb(mol: object) -> None: + '''assign a reference pdb file for water''' + pdbstr = ''' +ATOM 1 O WAT 0 2.537 -0.155 0.000 0.00 0.00 O +ATOM 2 H1 WAT 0 3.074 0.155 0.000 0.00 0.00 H +ATOM 3 H2 WAT 0 2.000 0.155 0.000 0.00 0.00 H +CONECT 1 2 3 +CONECT 2 1 +CONECT 3 1 +END +'''.strip("\n") + outputfolder = mol.folder + if not os.path.exists(outputfolder): + os.makedirs(outputfolder) + pdbpath = mol.reference_name + '.pdb' + with open(pdbpath, 'w') as f: + f.write(pdbstr) + mol.pdb = pdbpath + +def get_residue_name_from_pdb(file_path:str) -> str: + residue_name = "" + with open(file_path, 'r') as file: + for line in file: + if line.startswith('ATOM') or line.startswith('HETATM'): + residue_name = line[17:20] + break + return residue_name + + +# process amber prep file +def extract_residue_name_from_prep(prep_file:str) -> str: + # The format of the unique residue name: + # - 5 - NAMRES , INTX , KFORM + with open(prep_file, 'r') as file: + lines = file.readlines() + for line in lines: + if ("INT" in line) or ("XYZ" in line): + parts = line.split() + return parts[0] + return "MOL" + +def prep2pdb(mol: object) -> None: + r''' + Output a pdb file from a prep file using tleap + ''' + outputfolder = mol.folder + pdbpath = mol.reference_name + '.pdb' + if not os.path.exists(outputfolder): + os.makedirs(outputfolder) + if os.path.exists(pdbpath) and os.path.isfile(pdbpath): + os.remove(pdbpath) + residue_name = extract_residue_name_from_prep(mol.prep) + with open(os.path.join(mol.folder, "leap_convert.cmd"), "w") as f: + f.write(f"loadAmberPrep {mol.prep}\n") + f.write(f"savepdb {residue_name} {pdbpath}\n") + f.write("quit\n") + os.system(f"tleap -s -f {os.path.join(mol.folder, 'leap_convert.cmd')} > {os.path.join(mol.folder, 'leap_convert.log')}") + mol.pdb = pdbpath + +def prep2pdb_withexactpath(preppath:str, pdbpath:str = "") -> None: + r''' + Output a pdb file from a prep file using tleap + ''' + if os.path.exists(pdbpath) and os.path.isfile(pdbpath): + os.remove(pdbpath) + if not pdbpath: + pdbpath = os.path.splitext(preppath)[0] + ".pdb" + residue_name = extract_residue_name_from_prep(preppath) + with open("leap_convert.cmd", "w") as f: + f.write(f"loadAmberPrep {preppath}\n") + f.write(f"savepdb {residue_name} {pdbpath}\n") + f.write("quit\n") + os.system("tleap -s -f leap_convert.cmd > leap_convert.log") + +def extract_residue_name_from_lib(lib_file:str) -> str: + # Read the lib/off file with parmed and extract the residue name + lib = pmd.load_file(lib_file) + lib:pmd.amber.offlib.AmberOFFLibrary + if len(lib.keys()) > 1: + raise ValueError(f"The library file {lib_file} contains multiple residues") + return list(lib.keys())[0] + +def lib2pdb(mol: object) -> None: + r''' + Output a pdb file from a lib file using tleap + ''' + outputfolder = mol.folder + pdbpath = mol.reference_name + '.pdb' + if not os.path.exists(outputfolder): + os.makedirs(outputfolder) + if os.path.exists(pdbpath) and os.path.isfile(pdbpath): + os.remove(pdbpath) + if mol.check_exist("lib"): + lib = pmd.load_file(mol.lib) + res = list(lib.keys())[0] + lib[res].save(pdbpath) + elif mol.check_exist("off"): + lib = pmd.load_file(mol.off) + res = list(lib.keys())[0] + lib[res].save(pdbpath) + mol.pdb = pdbpath + +def lib2pdb_withexactpath(libpath:str, pdbpath:str = "") -> None: + r''' + Output a pdb file from a lib file using tleap + ''' + if os.path.exists(pdbpath) and os.path.isfile(pdbpath): + os.remove(pdbpath) + if not pdbpath: + pdbpath = os.path.splitext(libpath)[0] + ".pdb" + lib = pmd.load_file(libpath) + res = list(lib.keys())[0] + lib[res].save(pdbpath) + + + def process_system_name(name:str, xyzfile:str, support_input_format:Iterable[str] = ("xyz", "pdb", "mol2", "prep", "off", "lib"), check_exist = True): if not os.path.isfile(xyzfile) and check_exist: raise ValueError("The input file {:s} does not exist".format(xyzfile)) @@ -374,44 +532,20 @@ def get_list_mol_type(*args: object, mol_type: str) -> list: raise Warning('mol_type is not set') return solvent_list -def xyz_to_pdb(mol: object) -> None: - r''' - Convert xyz file to pdb file using openbabel - ''' - # os.system('ob -ixyz {} -opdb -O {}'.format(mol.xyz, mol.name+'.pdb')) - obConversion = ob.OBConversion() - obConversion.SetInAndOutFormats("xyz", "pdb") - OBMOL = ob.OBMol() - obConversion.ReadFile(OBMOL, mol.xyz) - obConversion.WriteFile(OBMOL, mol.name+'/'+mol.name+'.pdb') - mol.update() - edit_pdb(mol) +def try_ones_best_to_get_residue_name(self, xyzfile:str, name:str): + try: + assert xyzfile.endswith(".pdb"), "Only pdb file is supported for now" + residue_name = get_residue_name_from_pdb(xyzfile) + assert len(residue_name) == 3, "Residue name must be three letters long" + except: + xyzbasename = os.path.splitext(os.path.basename(xyzfile))[0] if not name else name + if len(xyzbasename) >= 3: + residue_name = xyzbasename[:3].upper() + elif len(xyzbasename) < 3: + residue_name = "MOL" + return residue_name -def edit_pdb(mol: object) -> None: - with open(mol.name+'/'+mol.pdb, 'r') as f: - lines = f.readlines() - with open(mol.name+'/'+mol.pdb, 'w') as f: - for line in lines: - if line.startswith('CONECT'): - continue - else: - f.write(line) -def edit_system_pdb(box: object) -> None: - with open(box.name+'/'+box.system_pdb, 'r') as f: - lines = f.readlines() - with open(box.name+'/'+box.system_pdb, 'w') as f: - this_resid = 1 - last_resid = 1 - for line in lines: - if 'ATOM' in line: - last_resid = int(this_resid) - this_resid = int(line[22:26]) - if last_resid != this_resid: - f.write("TER\n") - f.write(line) - f.close() - #handle job submission in class def srun() -> callable: r''' diff --git a/devtools/conda-envs/environment.yml b/devtools/conda-envs/environment.yml index b44f2d9..93b6c0a 100644 --- a/devtools/conda-envs/environment.yml +++ b/devtools/conda-envs/environment.yml @@ -2,7 +2,7 @@ # @Date: May 9th 2024 # @Author: Patrick # @Email: pinyuan.li@emory.edu -# @Description: environment for merged autosolvate (multicomponent + continous integration) +# @Description: environment for tutorial ################################################################################################## name: autosolvate channels: diff --git a/docs/_data/MYBOX-qmmmnvt.netcdf b/docs/_data/MYBOX-qmmmnvt.netcdf new file mode 100644 index 0000000..d4643fa Binary files /dev/null and b/docs/_data/MYBOX-qmmmnvt.netcdf differ diff --git a/autosolvate/tests/refs/multicomponent/MYBOX.prmtop b/docs/_data/MYBOX.prmtop similarity index 66% rename from autosolvate/tests/refs/multicomponent/MYBOX.prmtop rename to docs/_data/MYBOX.prmtop index 1900d2b..84da4d3 100644 --- a/autosolvate/tests/refs/multicomponent/MYBOX.prmtop +++ b/docs/_data/MYBOX.prmtop @@ -1,4 +1,4 @@ -%VERSION VERSION_STAMP = V0001.000 DATE = 06/13/24 12:09:04 +%VERSION VERSION_STAMP = V0001.000 DATE = 06/21/24 13:55:36 %FLAG TITLE %FORMAT(20a4) default_name @@ -10,7 +10,37 @@ default_name 0 %FLAG ATOM_NAME %FORMAT(20a4) -C C1 C2 C3 C4 C5 C6 C7 C8 C9 H H1 H2 H3 H4 H5 H6 H7 N1 C2 +C C1 C2 C3 C4 C5 C6 C7 C8 C9 H H1 H2 H3 H4 H5 H6 H7 O H +H1 O H H1 O H H1 O H H1 O H H1 O H H1 O H H1 O +H H1 O H H1 O H H1 O H H1 O H H1 O H H1 O H H1 +O H H1 O H H1 O H H1 O H H1 O H H1 O H H1 O H +H1 O H H1 O H H1 O H H1 O H H1 O H H1 O H H1 O +H H1 O H H1 O H H1 O H H1 O H H1 O H H1 O H H1 +O H H1 O H H1 O H H1 O H H1 O H H1 O H H1 O H +H1 O H H1 O H H1 O H H1 O H H1 O H H1 O H 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1 2 1 1 2 + 1 1 2 1 1 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 @@ -1324,67 +1384,7 @@ O H H1 O H H1 O H H1 O H H1 O H H1 O H H1 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 1 1 5 4 3 2 - 1 1 5 4 3 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 2 1 - 1 2 1 1 2 1 1 2 1 1 - 2 1 1 2 1 1 2 1 1 2 - 1 1 2 1 1 2 1 1 + 1 1 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 2 3 @@ -1396,17 +1396,7 @@ O H H1 O H H1 O H H1 O H H1 O H H1 O H H1 33 34 35 36 %FLAG RESIDUE_LABEL %FORMAT(20a4) -NAP ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE -ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE -ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE -ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE -ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE -ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE -ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE -ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE -ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE -ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE -ACE WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT +NAP WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT @@ -1416,20 +1406,40 @@ WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT -WAT +WAT ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE +ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE +ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE +ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE +ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE +ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE +ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE +ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE +ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE +ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE +ACE %FLAG RESIDUE_POINTER %FORMAT(10I8) - 1 19 25 31 37 43 49 55 61 67 - 73 79 85 91 97 103 109 115 121 127 - 133 139 145 151 157 163 169 175 181 187 - 193 199 205 211 217 223 229 235 241 247 - 253 259 265 271 277 283 289 295 301 307 - 313 319 325 331 337 343 349 355 361 367 - 373 379 385 391 397 403 409 415 421 427 - 433 439 445 451 457 463 469 475 481 487 - 493 499 505 511 517 523 529 535 541 547 - 553 559 565 571 577 583 589 595 601 607 - 613 619 625 631 637 643 649 655 661 667 + 1 19 22 25 28 31 34 37 40 43 + 46 49 52 55 58 61 64 67 70 73 + 76 79 82 85 88 91 94 97 100 103 + 106 109 112 115 118 121 124 127 130 133 + 136 139 142 145 148 151 154 157 160 163 + 166 169 172 175 178 181 184 187 190 193 + 196 199 202 205 208 211 214 217 220 223 + 226 229 232 235 238 241 244 247 250 253 + 256 259 262 265 268 271 274 277 280 283 + 286 289 292 295 298 301 304 307 310 313 + 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ho -oh ho ho oh ho ho oh ho ho oh ho ho oh ho ho oh ho ho oh ho -ho oh ho ho oh ho ho oh ho ho oh ho ho oh ho ho oh ho ho oh -ho ho oh ho ho oh ho ho oh ho ho oh ho ho oh ho ho oh ho ho -oh ho ho oh ho ho oh ho ho oh ho ho oh ho ho oh ho ho oh ho -ho oh ho ho oh ho ho oh ho ho oh ho ho oh ho ho oh ho ho oh -ho ho oh ho ho oh ho ho oh ho ho oh ho ho oh ho ho oh ho ho -oh ho ho oh ho ho oh ho ho oh ho ho oh ho ho oh ho ho +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA @@ -3913,27 +3913,7 @@ BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 401 401 402 %FLAG ATOMS_PER_MOLECULE %FORMAT(10I8) - 18 6 6 6 6 6 6 6 6 6 - 6 6 6 6 6 6 6 6 6 6 - 6 6 6 6 6 6 6 6 6 6 - 6 6 6 6 6 6 6 6 6 6 - 6 6 6 6 6 6 6 6 6 6 - 6 6 6 6 6 6 6 6 6 6 - 6 6 6 6 6 6 6 6 6 6 - 6 6 6 6 6 6 6 6 6 6 - 6 6 6 6 6 6 6 6 6 6 - 6 6 6 6 6 6 6 6 6 6 - 6 6 6 6 6 6 6 6 6 6 - 6 6 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8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 + 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 + 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 @@ -4201,136 +4309,148 @@ modified Bondi radii (mbondi) 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 - 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 - 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 - 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 - 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 - 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 - 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 - 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 - 1.50000000E+00 8.00000000E-01 8.00000000E-01 + 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 + 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 + 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 + 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 + 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 + 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 + 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 + 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 + 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 + 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 + 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 + 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 + 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 + 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 + 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 + 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 + 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-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 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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 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) diff --git a/docs/_data/acetonitrile.pdb b/docs/_data/acetonitrile.pdb new file mode 100644 index 0000000..c221682 --- /dev/null +++ b/docs/_data/acetonitrile.pdb @@ -0,0 +1,8 @@ +COMPND Acetonitrile +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/docs/_data/multicomponent_tutorial/acetonitrile.frcmod b/docs/_data/multicomponent_tutorial/acetonitrile.frcmod new file mode 100644 index 0000000..9bf67ec --- /dev/null +++ b/docs/_data/multicomponent_tutorial/acetonitrile.frcmod @@ -0,0 +1,22 @@ +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 + diff --git a/docs/_data/multicomponent_tutorial/acetonitrile.prep b/docs/_data/multicomponent_tutorial/acetonitrile.prep new file mode 100644 index 0000000..c060946 --- /dev/null +++ b/docs/_data/multicomponent_tutorial/acetonitrile.prep @@ -0,0 +1,23 @@ + 0 0 2 + + modelitzacio d'acetonitril com solvent CH3CN +ace.res +ACE 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 + + + + diff --git a/docs/_data/multicomponent_tutorial/naphthalene_neutral.xyz b/docs/_data/multicomponent_tutorial/naphthalene_neutral.xyz new file mode 100644 index 0000000..ed21b34 --- /dev/null +++ b/docs/_data/multicomponent_tutorial/naphthalene_neutral.xyz @@ -0,0 +1,20 @@ +18 +-3.8580765971568428e+02 neutral napthalene + C 2.4397703245 -0.7099883961 0.0000206200 + C 2.4397218526 0.7099981201 0.0000271508 + C 1.2475921776 1.4061556571 0.0000203110 + C -0.0000128759 0.7189947033 0.0000073141 + C -1.2476290200 1.4061688746 0.0000008829 + C -2.4397553974 0.7100487925 -0.0000117263 + C -2.4397460082 -0.7099448889 -0.0000182422 + C -1.2476288777 -1.4062156405 -0.0000121401 + C 0.0000138676 -0.7190995078 0.0000006641 + C 1.2476602178 -1.4062240260 0.0000074983 + H 1.2448250471 -2.4927306634 0.0000020169 + H -1.2447711187 -2.4927196649 -0.0000168971 + H -3.3840069825 -1.2452230520 -0.0000277743 + H -3.3839437525 1.2454155894 -0.0000167697 + H -1.2448430780 2.4926825384 0.0000062499 + H 1.2447883528 2.4926610011 0.0000242506 + H 3.3839630326 1.2452901872 0.0000373621 + H 3.3840333383 -1.2452476243 0.0000259290 diff --git a/docs/_data/multicomponent_tutorial/step1_input.json b/docs/_data/multicomponent_tutorial/step1_input.json new file mode 100644 index 0000000..90e1b61 --- /dev/null +++ b/docs/_data/multicomponent_tutorial/step1_input.json @@ -0,0 +1,21 @@ +{ + "cubesize": 30, + "solute": { + "xyzfile": "naphthalene_neutral.xyz", + "name": "naphthalene", + "residue_name": "NAP" + }, + "solvents":[ + { + "name": "water", + "number": 397 + }, + { + "name": "acetonitrile", + "number": 175, + "prep": "acetonitrile.prep", + "frcmod": "acetonitrile.frcmod" + } + + ] + } \ No newline at end of file diff --git a/docs/_data/water.pdb b/docs/_data/water.pdb new file mode 100644 index 0000000..2c57161 --- /dev/null +++ b/docs/_data/water.pdb @@ -0,0 +1,6 @@ +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 diff --git a/docs/_images/tutorial5_1.png b/docs/_images/tutorial5_1.png new file mode 100644 index 0000000..48fbe9a Binary files /dev/null and b/docs/_images/tutorial5_1.png differ diff --git a/docs/_images/tutorial5_2.png b/docs/_images/tutorial5_2.png new file mode 100644 index 0000000..186736b Binary files /dev/null and b/docs/_images/tutorial5_2.png differ diff --git a/docs/_images/tutorial5_3.png b/docs/_images/tutorial5_3.png new file mode 100644 index 0000000..3ee6ebe Binary files /dev/null and b/docs/_images/tutorial5_3.png differ diff --git a/docs/_images/tutorial5_4.png b/docs/_images/tutorial5_4.png new file mode 100644 index 0000000..b6812ea Binary files /dev/null and b/docs/_images/tutorial5_4.png differ diff --git a/docs/api.rst b/docs/api.rst index 970632e..da6cfe0 100644 --- a/docs/api.rst +++ b/docs/api.rst @@ -4,19 +4,14 @@ API Documentation .. autosummary:: :toctree: autosummary - autosolvate.startboxgen - autosolvate.solventBoxBuilder - autosolvate.solventBoxBuilder.build - autosolvate.solventBoxBuilder.getSolutePDB - autosolvate.solventBoxBuilder.getFrcmod - autosolvate.solventBoxBuilder.getHeadTail - autosolvate.solventBoxBuilder.writeTleapcmd1 - autosolvate.solventBoxBuilder.createLib - autosolvate.solventBoxBuilder.writeTleapcmd_add_solvent - autosolvate.solventBoxBuilder.processPackmolPDB - autosolvate.solventBoxBuilder.packSLUSLV - autosolvate.solventBoxBuilder.writeTleapcmd_custom_solvated - autosolvate.solventBoxBuilder.createAmberParm + autosolvate.autosolvate.startboxgen + autosolvate.autosolvate.solventBoxBuilder + autosolvate.autosolvate.AmberParamsBuilder + autosolvate.multicomponent.startmulticomponent + autosolvate.multicomponent.startmulticomponent_fromfile + autosolvate.multicomponent.MulticomponentParamsBuilder + autosolvate.multicomponent.MulticomponentSolventBoxBuilder + autosolvate.multicomponent.MixtureBuilder autosolvate.generatetrajs.startmd autosolvate.generatetrajs.writeMMminInput autosolvate.generatetrajs.writeMMheatInput diff --git a/docs/index.rst b/docs/index.rst index 044fd16..7774a50 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -26,6 +26,8 @@ Quickstart #. To start using AutoSolvate, you may read the :doc:`installation` page. #. To learn to use the command line interface (CLI), you may read the :doc:`tutorial`. #. To learn to use the graphical user interface (GUI), you may read the :doc:`tutorialGUI`. +#. To build a mixed solvent system, you may read the :doc:`tutorialMulticomponent`. +#. To generate the forcefield for metal complexes, you may read the :doc:`tutorial_for_metalcomplexes`. #. To import AutoSolvate as a Python API, you may refer to the :doc:`api`. @@ -37,6 +39,8 @@ Quickstart tutorial tutorialGUI advancedTutorial + tutorialMulticomponent + tutorial_for_metalcomplexes api citation diff --git a/docs/tutorialMulticomponent.rst b/docs/tutorialMulticomponent.rst new file mode 100644 index 0000000..132e0bc --- /dev/null +++ b/docs/tutorialMulticomponent.rst @@ -0,0 +1,213 @@ +Tutorial for Mixed Solvent Box Generation +============================= +The following tutorial illustrates the basic usage of **Autosolvate Multicomponent** module in the command line interface (CLI). + +There will be one example systems: naphthalene in mixed water and acetonitrile solvent. The tutorial will be broken down into three steps: + +Prerequisites +------------------------------------------- +Once you have AutoSolvate and all dependencies installed you will need the pdb files for solute and solvents. However, the TIP3P water model are pre-defined in AMBER so you don't need to prepare its pdb or xyz file. Make sure run the example in its own directory to have clear separation of files. + + + +naphthalene_neutral.xyz: +:: + + 18 + naphthalene neutral + C 2.4397703245 -0.7099883961 0.0000206200 + C 2.4397218526 0.7099981201 0.0000271508 + C 1.2475921776 1.4061556571 0.0000203110 + C -0.0000128759 0.7189947033 0.0000073141 + C -1.2476290200 1.4061688746 0.0000008829 + C -2.4397553974 0.7100487925 -0.0000117263 + C -2.4397460082 -0.7099448889 -0.0000182422 + C -1.2476288777 -1.4062156405 -0.0000121401 + C 0.0000138676 -0.7190995078 0.0000006641 + C 1.2476602178 -1.4062240260 0.0000074983 + H 1.2448250471 -2.4927306634 0.0000020169 + H -1.2447711187 -2.4927196649 -0.0000168971 + H -3.3840069825 -1.2452230520 -0.0000277743 + H -3.3839437525 1.2454155894 -0.0000167697 + H -1.2448430780 2.4926825384 0.0000062499 + H 1.2447883528 2.4926610011 0.0000242506 + H 3.3839630326 1.2452901872 0.0000373621 + H 3.3840333383 -1.2452476243 0.0000259290 + +.. image:: _images/tutorial4_1.jpg + :width: 400 + +acetonitrile.prep: +:: + + 0 0 2 + + modelitzacio d'acetonitril com solvent CH3CN + ace.res + ACE 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 + +.. image:: _images/tutorial5_1.png + :width: 300 + +Now that you have the structures, make a directory for the tutorial and move the files into it:: + + acetonitrile.frcmod acetonitrile.prep naphthalene_neutral.xyz + +.. note:: + + You can download all files you need to proceed with the tutorial here. + + :download:`naphthalene_neutral.xyz <_data/multicomponent_tutorial/naphthalene_neutral.xyz>` + :download:`acetonitrile.prep <_data/multicomponent_tutorial/acetonitrile.prep>` + :download:`acetonitrile.frcmod <_data/multicomponent_tutorial/acetonitrile.frcmod>` + +Step-1 : Generate the mixed solvent box with JSON input. +------------------------------------------- + +The first step is putting the solute in the solvent box, which uses the ``autosolvate boxgen_multicomponent`` command. The usage for multiple solvent requires a **json** file as the input, but the command line options will still be available for single solute with single solvent. + +step1_input.json: +:: + + { + "cubesize": 30, + "solute": { + "xyzfile": "naphthalene_neutral.xyz", + "name": "naphthalene", + "residue_name": "NAP" + }, + "solvents":[ + { + "name": "water", + "number": 397 + }, + { + "name": "acetonitrile", + "number": 175, + "prep": "acetonitrile.prep", + "frcmod": "acetonitrile.frcmod" + } + + ] + } + +The first keyword ``cubesize`` specifies the size of the solvent box in Angstrom. + +The ``solute`` section specifies the **xyz** or **pdb** file of the solute. The ``name`` and ``residue_name`` are the name of the solute and its residue name, which will be autogenerated from the structure file name if not provided. + +The ``solvents`` section is a list of json objects. Here we specify 175 acetonitrile and 397 water molecule to create a mixed solution with equal mass fractions. + +.. warning:: + The calculations here assume that the density of the mixture is equal to the average of the two components, which is generally NOT true. When the actual density of the mixture is unknown, the mixed solvent box need to be fully equilibrated under the NPT ensemble before the production run. + +When defining the first solvent "water", only the name and the number of molecules are required as the TIP3P water model is already defined in AMBER. + +When defining the second solvent "acetonitrile", we provided the ``acetonitrile.frcmod`` to specify the missing force field parameters. In addition, a AMBER preparation file ``acetonitrile.prep`` is provided to specify the structure, topology, atom name, dummy atoms, and atomic charge of acetonitrile. + +.. note:: + The required arguments of defining a solvent has the following three cases. + + 1. For pre-defined AMBER solvents "water", "methanol", "chloroform", and "nma" (N-Methylaniline). Only the correct name and the number of molecules are required. + + 2. For custom solvents with pre-defined force field parameters, a **frcmod** file is required. In addition, a structure file with correct atom types and atomic charges must be provided. This includes **prep**, **off**, **lib** and **mol2** files. + + 3. For solvents without force field parameters, one can provide the **xyz** or **pdb** file of the solvent. Then the forcefield parameters will be autogenerated with the General Amber Force Field (GAFF). + + Multicomponent solvent box generation does not support pre-built solvent boxes. + + +Execute the following command to generate the solvent box of naphthalene in mixed water and acetonitrile solution:: +``autosolvate boxgen_multicomponent -f step1_input.json`` + +Autosolvate will calculate the forcefield parameters for the solute (naphthalene_neutral), and adapt the provided acetonitrile parameters together with the TIP3P water model to build the solvent box. The output ``.pdb``, ``.prmtop``, and ``.inpcrd`` files for the generated system will be automatically named with the prefix ``naphthalene-water-acetonitrile``. You can change the prefix by specifying the ``output`` keyword in the json file. + +Most output information will be printed in the ``autosolvate.log`` file in the working directory. If the command run successfully, you should now have the following files in your directory:: + + acetonitrile.frcmod leap_convert.cmd naphthalene.prmtop + acetonitrile-fromprep.pdb leap.log naphthalene-water-acetonitrile.inpcrd + acetonitrile.pdb leap_naphthalene.cmd naphthalene-water-acetonitrile_packmol.inp + acetonitrile.prep leap_naphthalene.log naphthalene-water-acetonitrile_packmol.out + ANTECHAMBER_AC.AC leap_naphthalene-water-acetonitrile.cmd naphthalene-water-acetonitrile.pdb + ANTECHAMBER_AC.AC0 leap_naphthalene-water-acetonitrile.log naphthalene-water-acetonitrile.prmtop + ANTECHAMBER_AM1BCC.AC naphthalene.frcmod sqm.in + ANTECHAMBER_AM1BCC_PRE.AC naphthalene.inpcrd sqm.out + ANTECHAMBER_BOND_TYPE.AC naphthalene.lib sqm.pdb + ANTECHAMBER_BOND_TYPE.AC0 naphthalene.mol2 step1_input.json + ATOMTYPE.INF naphthalene_neutral.xyz water.pdb + autosolvate.log naphthalene.pdb + + +The three files that we care about for moving forward to the next step are the ones with the output prefix ``naphthalene-water-acetonitrile`` (``naphthalene-water-acetonitrile.inpcrd``, ``naphthalene-water-acetonitrile.prmtop``, ``naphthalene-water-acetonitrile.pdb``). The ``.inpcrd`` file contains the input coordinates, and the ``.prmtop`` file contains the Amber parameter topology. The PDB file ``naphthalene-water-acetonitrile.pdb`` has the coordinates for the solvent box for visualization. You should be able to see the mixed-solvent (water/acetonitrile) box containing the solute (naphthalene): + +.. image:: _images/tutorial5_3.png + :width: 600 + +.. note:: + + This example uses default settings for boxgen_multicomponent, which uses AM1-BCC for charge fitting with autogenerated solvent box name and default closeness 2.0 Angstrom. These parameters can be explicitly specified in the json. In addition, AutoSolvate assumes the solute and solvent is neutral and singlet. One can specify the ``charge`` and ``spinmult`` arguments in the corresponding json object if needed. + + For example, we can specify the charge fitting method as 'bcc', give the output the name "mybox", set the closeness to a smaller value 1.8, and explicitly define the charge and multiplicity for both the solute and the solvent acetonitrile. The charge of the solvent water cannot be specified unless a ``.xyz/.pdb`` file, or a ``.prep/.off`` and ``.frcmod`` file is provided, which will let AutoSolvate recognize it as a custom solvent instead of the pre-defined TIP3P water. The updated json file will look like this: + + step1_input.json: + :: + + { + "cubesize": 30, + "chargemethod": "bcc", + "output": "mybox", + "closeness": 1.8, + "solute": { + "xyzfile": "naphthalene_neutral.xyz", + "name": "naphthalene", + "residue_name": "NAP", + "charge": 0, + "spinmult": 1 + }, + "solvents":[ + { + "name": "water", + "number": 397 + }, + { + "name": "acetonitrile", + "number": 175, + "prep": "acetonitrile.prep", + "frcmod": "acetonitrile.frcmod", + "charge": 0, + "spinmult": 1 + } + ] + } + + + The semi-empirical charge fitting method AM1-BCC performs well for closed-shell systems. However, it is not sufficient for open-shell systems, which will require the use of RESP charge fitting available in Gaussian & GAMESS-US. Currently, ``bcc`` is the default setting. + +Step-2 & 3 : Run MD simulation and extract microsolvated clusters. +------------------------------------------- + +With the amber input coordinate and topology file (``naphthalene-water-acetonitrile.inpcrd``, ``naphthalene-water-acetonitrile.prmtop``). One can perform the following steps in the exactly the same way as described in the `autosolvate boxgen` tutorial. The following command will generate a classical MD trajectory for the mixed solvent box: + +``autosolvate mdrun -f naphthalene-water-acetonitrile -q 0 -u 1 -t 300 -p 1 -i 100 -m 10000 -b 0 -n 10000 -l 0 -o 0 -s 0`` + +And the command for extracting microsolvated clusters is: + +``autosolvate clustergen -f naphthalene-water-acetonitrile.prmtop -t naphthalene-water-acetonitrile-mmnpt.netcdf -a 0 -i 10 -s 4.0`` + +This will result in the following microsolvated cluster: + +.. image:: _images/tutorial5_4.png + :width: 600 diff --git a/inputtemplate.json b/inputtemplate.json new file mode 100644 index 0000000..151611d --- /dev/null +++ b/inputtemplate.json @@ -0,0 +1,72 @@ +{ + "cubesize": 20, + "charge_method": "bcc", + "solute": { + "xyzfile": "naphtalene.xyz", + "charge": 0, + "spinmult": 1 + }, + "solute_multicomponent": { + "xyz": "PAHs.xyz" + }, + "solute_ionpair": { + "pdb": "ionpair.pdb", + "fragment_charge":{ + "SUF": -2, + "TPA": 1 + }, + "fragment_spinmult":{ + "SUF": 1, + "TPA": 1 + } + }, + "solvent_amber_water": { + "name": "water" + }, + "solvent_amber_methanol": { + "name": "methanol" + }, + "solvent_autosolvate_prepared": { + "name": "acetonitrile" + }, + "solvents": [ + { + "name": "water", + "number": 100 + }, + { + "name": "methanol", + "number": 100 + }, + { + "name": "acetonitrile", + "number": 100 + }, + { + "mol2": "toluene.mol2", + "frcmod": "toluene.frcmod", + "number": 100 + }, + { + "prep": "chcl3.prep", + "frcmod": "chcl3.frcmod", + "number": 100 + }, + { + "xyz": "toluene.xyz", + "charge": 0, + "spinmult": 1, + "number": 100 + }, + { + "xyz": "BMIM.pdb", + "charge": 1, + "spinmult": 1, + "number": 100 + }, + { + "itp": "BMIM.itp", + "number": 100 + } + ] +} \ No newline at end of file diff --git a/mixturebuilder_input2.json b/mixturebuilder_input2.json new file mode 100644 index 0000000..fa9390f --- /dev/null +++ b/mixturebuilder_input2.json @@ -0,0 +1,26 @@ +{ + "cube_size": 30, + "charge_method": "bcc", + "solute": { + "xyzfile": "/home/fren5/AutoSolvate-update/AutoSolvate/autosolvate/tests/inputs/ionpair.pdb", + "fragment_charge": { + "SUF": -2, + "TPA": 1 + } + }, + "solvents":[ + { + "name": "acetonitrile", + "number": 150, + "frcmod": "/home/fren5/AutoSolvate-update/AutoSolvate/autosolvate/tests/inputs/acetonitrile.frcmod", + "prep": "/home/fren5/AutoSolvate-update/AutoSolvate/autosolvate/tests/inputs/acetonitrile.prep", + "residue_name": "C3N" + }, + { + "name": "toluene", + "number": 150, + "xyzfile": "/home/fren5/AutoSolvate-update/AutoSolvate/autosolvate/tests/inputs/toluene.pdb", + "residue_name": "TOL" + } + ] +} \ No newline at end of file diff --git a/test_water_acn.ipynb b/test_water_acn.ipynb new file mode 100644 index 0000000..19e4c5a --- /dev/null +++ b/test_water_acn.ipynb @@ -0,0 +1,271 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "%load_ext autoreload\n", + "%autoreload 2\n", + "from autosolvate.autosolvate import *\n", + "from autosolvate.multicomponent import *\n", + "\n", + "import os \n", + "ppath = \"/home/fren5/AutoSolvate-update/AutoSolvate\" \n", + "os.chdir(ppath)\n", + "\n", + "newpath = os.path.join(ppath, \"test_cmd_input\")\n", + "\n", + "if not os.path.exists(newpath):\n", + " os.makedirs(newpath)\n", + "\n", + " \n", + "os.chdir(newpath)" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "01:07:31 CheckExecutable INFO: Fragment 0 is a new molecule with res name SUF. Update the term list.\n", + "01:07:31 CheckExecutable INFO: Fragment 1 is a new molecule with res name TPA. Update the term list.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "01:07:32 CheckExecutable INFO: All fragments: SUF TPA\n", + "01:07:32 CheckExecutable INFO: New fragments: SUF TPA\n", + "01:07:32 CheckExecutable WARNING: All multiplicities are set to 1\n", + "01:07:32 CheckExecutable INFO: SUF corresponds to a new fragment.\n", + "01:07:32 CheckExecutable INFO: Set charge for SUF to -2\n", + "01:07:32 CheckExecutable INFO: Set multiplicity for SUF to 1\n", + "01:07:32 CheckExecutable INFO: TPA corresponds to a new fragment.\n", + "01:07:32 CheckExecutable INFO: Set charge for TPA to 1\n", + "01:07:32 CheckExecutable INFO: Set multiplicity for TPA to 1\n", + "01:07:32 CheckExecutable INFO: Net charge of the molecule is -1\n", + "01:07:32 CheckExecutable INFO: Total multiplicity of the molecule is 1\n", + "01:07:32 CheckExecutable INFO: Create Molecule object for fragment SUF\n", + "01:07:32 CheckExecutable INFO: Create Molecule object for fragment TPA\n", + "01:07:39 CheckExecutable INFO: Before being passed to tleap, the atom label in the original pdb should be updated.\n", + "01:07:39 CheckExecutable INFO: original pdb: /home/fren5/AutoSolvate-update/AutoSolvate/test_cmd_input/ionpair.pdb\n", + "01:07:39 CheckExecutable INFO: Start to update the atom label to standard amber format\n" + ] + } + ], + "source": [ + "\n", + "\n", + "os.chdir(newpath)\n", + "inputdir = \"/home/fren5/AutoSolvate-update/AutoSolvate/autosolvate/tests/inputs\"\n", + "startmulticomponent([\n", + " \"-f\", \"ionpair_input.json\"\n", + "])" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "1 molecule converted\n" + ] + } + ], + "source": [ + "newpath = os.path.join(ppath, \"test_cmd_input\")\n", + "\n", + "if not os.path.exists(newpath):\n", + " os.makedirs(newpath)\n", + "\n", + "os.chdir(newpath)\n", + "inputdir = \"/home/fren5/AutoSolvate-update/AutoSolvate/autosolvate/tests/inputs\"\n", + "startmulticomponent([\n", + " \"-m\", os.path.join(inputdir, \"naphthalene_neutral.xyz\"),\n", + " \"-o\", \"mybox\",\n", + " \"-c\", \"0\",\n", + " \"-u\", \"1\",\n", + " \"-s\", \"water\",\n", + " \"-b\", \"20\",\n", + " \"-t\", \"0.8\",\n", + "])\n" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "1 molecule converted\n" + ] + } + ], + "source": [ + "neapath = \"/home/fren5/AutoSolvate-update/AutoSolvate/mixture-test\" \n", + "if not os.path.exists(neapath):\n", + " os.makedirs(neapath)\n", + "os.chdir(neapath)\n", + "\n", + "builder = MixtureBuilder(folder = neapath, cube_size=30, closeness=1.3)\n", + "builder.add_solvent(\"/home/fren5/AutoSolvate-update/AutoSolvate/docs/_data/multicomponent_tutorial/example1/tutorial_step1/acetonitrile.pdb\", \n", + " name = \"acetonitrile\",\n", + " residue_name = \"C3N\",\n", + " charge = 0, \n", + " spinmult = 1, \n", + " number = 200, \n", + ")\n", + "builder.add_solvent(\"/home/fren5/AutoSolvate-update/AutoSolvate/docs/_data/multicomponent_tutorial/example1/tutorial_step1/water.pdb\", \n", + " name = \"water\",\n", + " residue_name = \"WAT\",\n", + " charge = 0,\n", + " spinmult = 1,\n", + " number = 600,\n", + ")\n", + "builder.add_solute(\"/home/fren5/AutoSolvate-update/AutoSolvate/docs/_data/multicomponent_tutorial/example1/tutorial_step1/naphthalene_neutral.xyz\", \n", + " name = \"napthalene\",\n", + " residue_name = \"NAP\",\n", + " charge = 0,\n", + " spinmult = 1,\n", + " number = 1,\n", + ")\n", + "builder.build()" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "%load_ext autoreload\n", + "%autoreload 2\n", + "from autosolvate.autosolvate import *\n", + "from autosolvate.multicomponent import *\n", + "import os \n", + "ppath = \"/home/fren5/AutoSolvate-update/AutoSolvate\" \n", + "os.chdir(ppath)" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "23:13:54 CheckExecutable INFO: Fragment 0 is a new molecule with res name SUF. Update the term list.\n", + "23:13:54 CheckExecutable INFO: Fragment 1 is a new molecule with res name TPA. Update the term list.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "23:13:56 CheckExecutable INFO: All fragments: SUF TPA\n", + "23:13:56 CheckExecutable INFO: New fragments: SUF TPA\n", + "23:13:56 CheckExecutable WARNING: All multiplicities are set to 1\n", + "23:13:56 CheckExecutable INFO: SUF corresponds to a new fragment.\n", + "23:13:56 CheckExecutable INFO: Set charge for SUF to -2\n", + "23:13:56 CheckExecutable INFO: Set multiplicity for SUF to 1\n", + "23:13:56 CheckExecutable INFO: TPA corresponds to a new fragment.\n", + "23:13:56 CheckExecutable INFO: Set charge for TPA to 1\n", + "23:13:56 CheckExecutable INFO: Set multiplicity for TPA to 1\n", + "23:13:56 CheckExecutable INFO: Net charge of the molecule is -1\n", + "23:13:56 CheckExecutable INFO: Total multiplicity of the molecule is 1\n", + "23:13:56 CheckExecutable INFO: Create Molecule object for fragment SUF\n", + "23:13:56 CheckExecutable INFO: Create Molecule object for fragment TPA\n", + "23:14:07 CheckExecutable INFO: Before being passed to tleap, the atom label in the original pdb should be updated.\n", + "23:14:07 CheckExecutable INFO: original pdb: /home/fren5/AutoSolvate-update/AutoSolvate/mixture-test-2/ionpair.pdb\n", + "23:14:07 CheckExecutable INFO: Start to update the atom label to standard amber format\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "-I: Adding /home/fren5/psi4conda/envs/autosolvate/dat/leap/prep to search path.\n", + "-I: Adding /home/fren5/psi4conda/envs/autosolvate/dat/leap/lib to search path.\n", + "-I: Adding /home/fren5/psi4conda/envs/autosolvate/dat/leap/parm to search path.\n", + "-I: Adding /home/fren5/psi4conda/envs/autosolvate/dat/leap/cmd to search path.\n", + "-f: Source /home/fren5/AutoSolvate-update/AutoSolvate/mixture-test-2/leap_convert.cmd.\n", + "\n", + "Welcome to LEaP!\n", + "(no leaprc in search path)\n", + "Sourcing: /home/fren5/AutoSolvate-update/AutoSolvate/mixture-test-2/leap_convert.cmd\n", + "Loading Prep file: /home/fren5/AutoSolvate-update/AutoSolvate/autosolvate/tests/inputs/acetonitrile.prep\n", + "Writing pdb file: /home/fren5/AutoSolvate-update/AutoSolvate/mixture-test-2/acetonitrile.pdb\n", + "-I: Adding /home/fren5/psi4conda/envs/autosolvate/dat/leap/prep to search path.\n", + "-I: Adding /home/fren5/psi4conda/envs/autosolvate/dat/leap/lib to search path.\n", + "-I: Adding /home/fren5/psi4conda/envs/autosolvate/dat/leap/parm to search path.\n", + "-I: Adding /home/fren5/psi4conda/envs/autosolvate/dat/leap/cmd to search path.\n", + "-f: Source leap_convert.cmd.\n", + "\n", + "Welcome to LEaP!\n", + "(no leaprc in search path)\n", + "Sourcing: ./leap_convert.cmd\n", + "Loading Prep file: /home/fren5/AutoSolvate-update/AutoSolvate/autosolvate/tests/inputs/acetonitrile.prep\n", + "Writing pdb file: /home/fren5/AutoSolvate-update/AutoSolvate/mixture-test-2/acetonitrile-fromprep.pdb\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\n", + "*** Error: tl_getline(): not interactive, use stdio.\n", + "\n", + "*** Error: tl_getline(): not interactive, use stdio.\n" + ] + } + ], + "source": [ + "nebpath = \"/home/fren5/AutoSolvate-update/AutoSolvate/mixture-test-2\" \n", + "if not os.path.exists(nebpath):\n", + " os.makedirs(nebpath)\n", + "os.chdir(nebpath)\n", + "from autosolvate.multicomponent import startmulticomponent_fromfile\n", + "startmulticomponent_fromfile(\n", + " \"/home/fren5/AutoSolvate-update/AutoSolvate/mixturebuilder_input2.json\",\n", + ")\n" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.8.18" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +}