From 302930b239e7e8e2f152dd2bbc6c7c368e20b9fa Mon Sep 17 00:00:00 2001 From: Patrick Li Date: Fri, 28 Jun 2024 16:48:17 -0400 Subject: [PATCH 1/9] update multicomponent tutorial --- autosolvate/multicomponent.py | 190 +- devtools/conda-envs/environment.yml | 2 +- docs/_data/MYBOX-qmmmnvt.netcdf | Bin 0 -> 219488 bytes docs/_data/MYBOX.prmtop | 4697 +++++++++++++++++ docs/_data/acetonitrile.pdb | 8 + .../example1/tutorial_step1/acetonitrile.pdb | 8 + .../tutorial_step1/naphthalene_neutral.xyz | 20 + .../example1/tutorial_step1/water.pdb | 5 + .../example1/tutorial_step2/MYBOX.inpcrd | 912 ++++ .../example1/tutorial_step2/MYBOX.pdb | 2221 ++++++++ .../example1/tutorial_step2/MYBOX.prmtop | 4697 +++++++++++++++++ .../tutorial_step3/MYBOX-qmmmnvt.netcdf | Bin 0 -> 219488 bytes .../example1/tutorial_step3/MYBOX.prmtop | 4697 +++++++++++++++++ docs/_data/water.pdb | 6 + docs/_images/tutorial5_1.png | Bin 0 -> 212407 bytes docs/_images/tutorial5_2.png | Bin 0 -> 176758 bytes docs/_images/tutorial5_3.png | Bin 0 -> 964765 bytes docs/_images/tutorial5_4.png | Bin 0 -> 300832 bytes docs/tutorial_multicomponent.rst | 613 +++ 19 files changed, 18018 insertions(+), 58 deletions(-) create mode 100644 docs/_data/MYBOX-qmmmnvt.netcdf create mode 100644 docs/_data/MYBOX.prmtop create mode 100644 docs/_data/acetonitrile.pdb create mode 100644 docs/_data/multicomponent_tutorial/example1/tutorial_step1/acetonitrile.pdb create mode 100644 docs/_data/multicomponent_tutorial/example1/tutorial_step1/naphthalene_neutral.xyz create mode 100644 docs/_data/multicomponent_tutorial/example1/tutorial_step1/water.pdb create mode 100644 docs/_data/multicomponent_tutorial/example1/tutorial_step2/MYBOX.inpcrd create mode 100644 docs/_data/multicomponent_tutorial/example1/tutorial_step2/MYBOX.pdb create mode 100644 docs/_data/multicomponent_tutorial/example1/tutorial_step2/MYBOX.prmtop create mode 100644 docs/_data/multicomponent_tutorial/example1/tutorial_step3/MYBOX-qmmmnvt.netcdf create mode 100644 docs/_data/multicomponent_tutorial/example1/tutorial_step3/MYBOX.prmtop create mode 100644 docs/_data/water.pdb create mode 100644 docs/_images/tutorial5_1.png create mode 100644 docs/_images/tutorial5_2.png create mode 100644 docs/_images/tutorial5_3.png create mode 100644 docs/_images/tutorial5_4.png create mode 100644 docs/tutorial_multicomponent.rst diff --git a/autosolvate/multicomponent.py b/autosolvate/multicomponent.py index 76f67b6..d027f52 100644 --- a/autosolvate/multicomponent.py +++ b/autosolvate/multicomponent.py @@ -248,66 +248,142 @@ def build(self): 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) + r""" + Wrap function that parses command line options for autosolvate multicomponent module, + generate solvent box and related force field parameters. + + Parameters + ---------- + argumentList: list + The list contains the command line options to specify solute, solvent, and other options + related to structure and force field parameter generation. + + Command line option definitions + -m, --main solute xyz file + -s, --solvent name of solvent (water, methanol, chloroform, nma) + -o, --output prefix of the output file names + -c, --charge formal charge of solute + -u, --spinmultiplicity spin multiplicity of solute + -g, --chargemethod name of charge fitting method (bcc, resp) + -b, --cubesize size of solvent cube in angstroms + -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 + -t, --closeness Solute-solvent closeness setting, 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. + -l, --solventoff path to the custom solvent .off library file. Required if the user want to use some custom solvent other than the 5 solvents contained in AutoSolvate (TIP3P water, methanol, NMA, chloroform, MeCN) + -p, --solventfrcmod path to the custom solvent .frcmod file. Required if the user wants to use some custom solvent other than the 5 solvents contained in AutoSolvate. + -h, --help short usage description + + Returns + ------- + None + Generates the structure files and save as ```.pdb```. Generates the MD parameter-topology and coordinates files and saves as ```.prmtop``` and ```.inpcrd``` + """ + #print(argumentList) + options = "hm:s:o:c:b:g:u:re:d:a:t:l:p:" + long_options = ["help", "main", "solvent", "output", "charge", "cubesize", "chargemethod", "spinmultiplicity", "srunuse","gaussianexe", "gaussiandir", "amberhome", "closeness","solventoff","solventfrcmod"] + arguments, values = getopt.getopt(argumentList, options, long_options) + solutexyz="" + solvent='water' + slu_netcharge=0 + cube_size=54 + charge_method="bcc" + slu_spinmult=1 + outputFile="" + srun_use=False + amberhome=None + gaussianexe=None + gaussiandir=None + closeness=0.8 + solvent_off="" + solvent_frcmod="" + #print(arguments) + #print(values) + for currentArgument, currentValue in arguments: + if currentArgument in ("-h", "--help"): + print('Usage: autosolvate boxgen_multicomponent [OPTIONS]') + print(' -m, --main solute xyz file') + print(' -s, --solvent_lists solvent xyz files, separated by slash. (ex. water.pdb/acetonitrile.pdb)') + # print(' -o, --output prefix of the output file names') # not currently supporting this option + print(' -c, --charge formal charge of solute') + print(' -u, --spinmultiplicity spin multiplicity of solute') + print(' -g, --chargemethod name of charge fitting method (bcc, resp)') # currently only support bcc + print(' -b, --cubesize size of solvent cube in angstroms') + # print(' -r, --srunuse option to run inside a slurm job') # not currently supporting this option + # print(' -e, --gaussianexe name of the Gaussian quantum chemistry package executable') # not currently supporting gaussian + # print(' -d, --gaussiandir path to the Gaussian package') # not currently supporting gaussian + # print(' -a, --amberhome path to the AMBER molecular dynamics package root directory') # not currently supporting amberhome + print(' -t, --closeness Solute-solvent closeness setting') + # print(' -l, --solventoff path to the custom solvent .off library file') # not currently supporting this option + # print(' -p, --solventfrcmod path to the custom solvent .frcmod file') # not currently supporting this option + print(' -h, --help short usage description') + exit() + elif currentArgument in ("-m", "--main"): + print ("Main/solutexyz", currentValue) + solutexyz=str(currentValue) + elif currentArgument in ("-s", "--solvent"): + print ("Solvent:", currentValue) + solvent=str(currentValue) + elif currentArgument in ("-o", "--output"): + print ("Output:", currentValue) + outputFile=str(currentValue) + elif currentArgument in ("-c", "--charge"): + print ("Charge:", currentValue) + slu_netcharge=int(currentValue) + elif currentArgument in ("-b", "--cubesize"): + print ("Cubesize:", currentValue) + cube_size=float(currentValue) + elif currentArgument in ("-g", "--chargemethod"): + print ("Chargemethod:", currentValue) + charge_method=str(currentValue) + elif currentArgument in ("-u", "--spinmultiplicity"): + print ("Spinmultiplicity:", currentValue) + slu_spinmult=int(currentValue) + elif currentArgument in ("-r", "--srunuse"): + print("usign srun") + srun_use=True + elif currentArgument in ("-e","--gaussianexe"): + print("Gaussian executable name:", currentValue) + gaussianexe = currentValue + elif currentArgument in ("-d","--gaussiandir"): + print("Gaussian package directory:", currentValue) + gaussiandir = 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 - # 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') + if solutexyz == "": + print("Error! Solute xyzfile must be provided!\nExiting...") + exit() + elif not os.path.exists(solutexyz): + print("Error! Solute xyzfile path ", solutexyz, " does not exist!\nExiting...") + exit() + try: + _, ext = os.path.splitext(solutexyz) + pybel.readfile(ext[1:], solutexyz).__next__() + except: + print("Error! Solute structure file format issue!") + print(solutexyz," cannot be opened with openbabel.\n Exiting...") + exit() + + global WORKING_DIR + WORKING_DIR = os.getcwd() + builder = MixtureBuilder() - builder.add_solute('naphthalene_neutral.xyz') - builder.add_solvent('acetonitrile.pdb') - builder.add_solvent('water.pdb') + builder.add_solute(solutexyz, charge=slu_netcharge, spinmult=slu_spinmult) + for s in solvent.split("/"): + builder.add_solvent(s) builder.build() 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: 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c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 +c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc +hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc n1 c1 c3 hc hc hc +%FLAG 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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 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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 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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 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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/example1/tutorial_step1/acetonitrile.pdb b/docs/_data/multicomponent_tutorial/example1/tutorial_step1/acetonitrile.pdb new file mode 100644 index 0000000..ed7b1eb --- /dev/null +++ b/docs/_data/multicomponent_tutorial/example1/tutorial_step1/acetonitrile.pdb @@ -0,0 +1,8 @@ +ATOM 1 N1 ACE 1 14.182 11.288 13.720 1.00 0.00 +ATOM 2 C2 ACE 1 13.673 12.188 13.299 1.00 0.00 +ATOM 3 C3 ACE 1 13.153 13.383 12.698 1.00 0.00 +ATOM 4 H4 ACE 1 13.342 13.429 11.678 1.00 0.00 +ATOM 5 H5 ACE 1 12.069 13.440 12.762 1.00 0.00 +ATOM 6 H6 ACE 1 13.602 14.242 13.212 1.00 0.00 +TER +END diff --git a/docs/_data/multicomponent_tutorial/example1/tutorial_step1/naphthalene_neutral.xyz b/docs/_data/multicomponent_tutorial/example1/tutorial_step1/naphthalene_neutral.xyz new file mode 100644 index 0000000..ed21b34 --- /dev/null +++ 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38 H WAT 8 13.234 13.799 41.392 1.00 0.00 +ATOM 39 H1 WAT 8 13.189 12.633 42.714 1.00 0.00 +TER +ATOM 40 O WAT 9 30.843 27.100 37.969 1.00 0.00 +ATOM 41 H WAT 9 30.948 26.065 37.680 1.00 0.00 +ATOM 42 H1 WAT 9 31.159 27.735 37.155 1.00 0.00 +TER +ATOM 43 O WAT 10 24.007 47.979 45.677 1.00 0.00 +ATOM 44 H WAT 10 23.013 47.893 46.090 1.00 0.00 +ATOM 45 H1 WAT 10 23.941 48.220 44.627 1.00 0.00 +TER +ATOM 46 O WAT 11 14.901 40.431 16.727 1.00 0.00 +ATOM 47 H WAT 11 15.152 41.474 16.606 1.00 0.00 +ATOM 48 H1 WAT 11 14.765 39.979 15.756 1.00 0.00 +TER +ATOM 49 O WAT 12 3.374 27.355 45.524 1.00 0.00 +ATOM 50 H WAT 12 3.268 28.428 45.601 1.00 0.00 +ATOM 51 H1 WAT 12 2.498 26.940 45.049 1.00 0.00 +TER +ATOM 52 O WAT 13 20.797 10.134 30.015 1.00 0.00 +ATOM 53 H WAT 13 19.897 10.731 29.974 1.00 0.00 +ATOM 54 H1 WAT 13 21.184 10.137 31.023 1.00 0.00 +TER +ATOM 55 O WAT 14 9.903 36.598 26.114 1.00 0.00 +ATOM 56 H WAT 14 9.183 36.184 25.424 1.00 0.00 +ATOM 57 H1 WAT 14 9.388 37.172 26.870 1.00 0.00 +TER +ATOM 58 O WAT 15 10.577 48.353 16.113 1.00 0.00 +ATOM 59 H WAT 15 9.800 47.693 15.756 1.00 0.00 +ATOM 60 H1 WAT 15 10.212 48.915 16.960 1.00 0.00 +TER +ATOM 61 O WAT 16 43.665 37.322 35.753 1.00 0.00 +ATOM 62 H WAT 16 42.711 37.643 36.146 1.00 0.00 +ATOM 63 H1 WAT 16 43.524 36.895 34.771 1.00 0.00 +TER +ATOM 64 O WAT 17 39.576 52.639 40.270 1.00 0.00 +ATOM 65 H WAT 17 40.406 53.152 40.732 1.00 0.00 +ATOM 66 H1 WAT 17 38.857 52.361 41.027 1.00 0.00 +TER +ATOM 67 O WAT 18 51.492 33.218 27.196 1.00 0.00 +ATOM 68 H WAT 18 52.052 33.066 28.107 1.00 0.00 +ATOM 69 H1 WAT 18 51.180 34.250 27.133 1.00 0.00 +TER +ATOM 70 O WAT 19 32.420 17.301 28.462 1.00 0.00 +ATOM 71 H WAT 19 31.964 16.759 29.277 1.00 0.00 +ATOM 72 H1 WAT 19 32.060 18.319 28.461 1.00 0.00 +TER +ATOM 73 O WAT 20 48.866 36.047 10.457 1.00 0.00 +ATOM 74 H WAT 20 49.640 35.351 10.169 1.00 0.00 +ATOM 75 H1 WAT 20 48.107 35.527 11.021 1.00 0.00 +TER +ATOM 76 O WAT 21 22.145 37.200 51.564 1.00 0.00 +ATOM 77 H WAT 21 21.595 36.350 51.939 1.00 0.00 +ATOM 78 H1 WAT 21 21.986 38.048 52.213 1.00 0.00 +TER +ATOM 79 O WAT 22 18.703 6.816 37.931 1.00 0.00 +ATOM 80 H WAT 22 19.402 6.450 37.193 1.00 0.00 +ATOM 81 H1 WAT 22 18.853 7.876 38.073 1.00 0.00 +TER +ATOM 82 O WAT 23 26.683 23.253 44.213 1.00 0.00 +ATOM 83 H WAT 23 26.884 22.622 43.359 1.00 0.00 +ATOM 84 H1 WAT 23 25.680 23.647 44.140 1.00 0.00 +TER +ATOM 85 O WAT 24 6.779 43.687 14.100 1.00 0.00 +ATOM 86 H WAT 24 7.527 43.256 13.451 1.00 0.00 +ATOM 87 H1 WAT 24 5.835 43.187 13.943 1.00 0.00 +TER +ATOM 88 O WAT 25 49.961 31.592 1.689 1.00 0.00 +ATOM 89 H WAT 25 50.711 30.830 1.838 1.00 0.00 +ATOM 90 H1 WAT 25 50.442 32.532 1.463 1.00 0.00 +TER +ATOM 91 O WAT 26 28.429 15.673 3.409 1.00 0.00 +ATOM 92 H WAT 26 28.848 16.337 4.150 1.00 0.00 +ATOM 93 H1 WAT 26 27.795 16.235 2.739 1.00 0.00 +TER +ATOM 94 O WAT 27 11.961 36.920 25.067 1.00 0.00 +ATOM 95 H WAT 27 12.945 37.311 24.852 1.00 0.00 +ATOM 96 H1 WAT 27 11.263 37.275 24.324 1.00 0.00 +TER +ATOM 97 O WAT 28 39.313 2.927 17.767 1.00 0.00 +ATOM 98 H WAT 28 40.324 3.305 17.748 1.00 0.00 +ATOM 99 H1 WAT 28 38.704 3.494 17.079 1.00 0.00 +TER +ATOM 100 O WAT 29 40.341 23.353 36.091 1.00 0.00 +ATOM 101 H WAT 29 40.016 22.327 36.004 1.00 0.00 +ATOM 102 H1 WAT 29 40.599 23.733 35.114 1.00 0.00 +TER +ATOM 103 O WAT 30 46.606 1.028 31.716 1.00 0.00 +ATOM 104 H WAT 30 46.257 0.019 31.550 1.00 0.00 +ATOM 105 H1 WAT 30 47.036 1.415 30.804 1.00 0.00 +TER +ATOM 106 O WAT 31 32.804 51.486 22.147 1.00 0.00 +ATOM 107 H WAT 31 32.096 50.679 22.268 1.00 0.00 +ATOM 108 H1 WAT 31 33.086 51.866 23.117 1.00 0.00 +TER +ATOM 109 O WAT 32 50.624 41.625 38.057 1.00 0.00 +ATOM 110 H WAT 32 50.263 41.067 38.909 1.00 0.00 +ATOM 111 H1 WAT 32 51.685 41.462 37.943 1.00 0.00 +TER +ATOM 112 O WAT 33 30.284 40.939 24.765 1.00 0.00 +ATOM 113 H WAT 33 29.682 40.788 23.881 1.00 0.00 +ATOM 114 H1 WAT 33 30.903 40.070 24.932 1.00 0.00 +TER +ATOM 115 O WAT 34 10.835 29.646 40.294 1.00 0.00 +ATOM 116 H WAT 34 11.274 30.366 40.969 1.00 0.00 +ATOM 117 H1 WAT 34 9.925 30.051 39.878 1.00 0.00 +TER +ATOM 118 O WAT 35 17.908 43.587 40.572 1.00 0.00 +ATOM 119 H WAT 35 18.121 44.644 40.646 1.00 0.00 +ATOM 120 H1 WAT 35 16.864 43.446 40.335 1.00 0.00 +TER +ATOM 121 O WAT 36 50.022 18.848 27.191 1.00 0.00 +ATOM 122 H WAT 36 49.827 19.728 27.786 1.00 0.00 +ATOM 123 H1 WAT 36 50.575 18.131 27.779 1.00 0.00 +TER +ATOM 124 O WAT 37 46.347 9.488 19.623 1.00 0.00 +ATOM 125 H WAT 37 45.580 9.296 18.888 1.00 0.00 +ATOM 126 H1 WAT 37 46.199 10.467 20.052 1.00 0.00 +TER +ATOM 127 O WAT 38 46.587 15.835 41.959 1.00 0.00 +ATOM 128 H WAT 38 47.353 15.205 42.387 1.00 0.00 +ATOM 129 H1 WAT 38 47.035 16.746 41.592 1.00 0.00 +TER +ATOM 130 O WAT 39 25.082 14.576 27.925 1.00 0.00 +ATOM 131 H WAT 39 25.614 14.599 28.865 1.00 0.00 +ATOM 132 H1 WAT 39 25.785 14.669 27.111 1.00 0.00 +TER +ATOM 133 O WAT 40 53.983 22.114 17.876 1.00 0.00 +ATOM 134 H WAT 40 53.940 23.179 17.706 1.00 0.00 +ATOM 135 H1 WAT 40 53.626 21.594 17.000 1.00 0.00 +TER +ATOM 136 O WAT 41 16.005 36.598 33.305 1.00 0.00 +ATOM 137 H WAT 41 16.736 36.382 32.539 1.00 0.00 +ATOM 138 H1 WAT 41 15.779 37.653 33.300 1.00 0.00 +TER +ATOM 139 O WAT 42 11.359 29.067 44.320 1.00 0.00 +ATOM 140 H WAT 42 10.334 29.296 44.572 1.00 0.00 +ATOM 141 H1 WAT 42 11.973 29.142 45.205 1.00 0.00 +TER +ATOM 142 O WAT 43 24.648 16.926 50.169 1.00 0.00 +ATOM 143 H WAT 43 23.607 16.642 50.135 1.00 0.00 +ATOM 144 H1 WAT 43 25.129 16.642 49.245 1.00 0.00 +TER +ATOM 145 O WAT 44 43.535 24.453 10.284 1.00 0.00 +ATOM 146 H WAT 44 42.597 24.028 9.956 1.00 0.00 +ATOM 147 H1 WAT 44 44.227 24.480 9.456 1.00 0.00 +TER +ATOM 148 O WAT 45 49.252 50.506 42.671 1.00 0.00 +ATOM 149 H WAT 45 48.211 50.689 42.449 1.00 0.00 +ATOM 150 H1 WAT 45 49.729 51.434 42.949 1.00 0.00 +TER +ATOM 151 O WAT 46 2.076 32.736 42.167 1.00 0.00 +ATOM 152 H WAT 46 1.222 32.284 42.650 1.00 0.00 +ATOM 153 H1 WAT 46 2.983 32.378 42.631 1.00 0.00 +TER +ATOM 154 O WAT 47 7.554 25.285 31.769 1.00 0.00 +ATOM 155 H WAT 47 7.680 25.212 30.699 1.00 0.00 +ATOM 156 H1 WAT 47 6.670 24.741 32.066 1.00 0.00 +TER +ATOM 157 O WAT 48 34.706 10.710 9.514 1.00 0.00 +ATOM 158 H WAT 48 35.179 9.805 9.162 1.00 0.00 +ATOM 159 H1 WAT 48 34.665 11.431 8.711 1.00 0.00 +TER +ATOM 160 O WAT 49 49.166 51.041 16.455 1.00 0.00 +ATOM 161 H WAT 49 50.112 51.447 16.126 1.00 0.00 +ATOM 162 H1 WAT 49 49.294 50.563 17.415 1.00 0.00 +TER +ATOM 163 O WAT 50 30.550 50.851 10.375 1.00 0.00 +ATOM 164 H WAT 50 30.992 51.836 10.367 1.00 0.00 +ATOM 165 H1 WAT 50 30.180 50.614 9.389 1.00 0.00 +TER +ATOM 166 O WAT 51 12.569 21.176 16.947 1.00 0.00 +ATOM 167 H WAT 51 12.989 20.188 17.070 1.00 0.00 +ATOM 168 H1 WAT 51 12.516 21.666 17.907 1.00 0.00 +TER +ATOM 169 O WAT 52 6.176 34.336 46.591 1.00 0.00 +ATOM 170 H WAT 52 6.951 34.962 47.007 1.00 0.00 +ATOM 171 H1 WAT 52 6.448 34.044 45.588 1.00 0.00 +TER +ATOM 172 O WAT 53 19.493 29.258 52.573 1.00 0.00 +ATOM 173 H WAT 53 20.094 30.118 52.319 1.00 0.00 +ATOM 174 H1 WAT 53 18.930 28.943 51.707 1.00 0.00 +TER +ATOM 175 O WAT 54 3.562 26.963 1.071 1.00 0.00 +ATOM 176 H WAT 54 3.801 26.497 2.015 1.00 0.00 +ATOM 177 H1 WAT 54 3.516 28.034 1.198 1.00 0.00 +TER +ATOM 178 O WAT 55 1.904 51.194 6.234 1.00 0.00 +ATOM 179 H WAT 55 1.206 51.136 5.412 1.00 0.00 +ATOM 180 H1 WAT 55 1.884 50.269 6.790 1.00 0.00 +TER +ATOM 181 O WAT 56 19.884 51.434 23.544 1.00 0.00 +ATOM 182 H WAT 56 19.368 50.511 23.323 1.00 0.00 +ATOM 183 H1 WAT 56 20.609 51.635 22.770 1.00 0.00 +TER +ATOM 184 O WAT 57 25.850 26.823 3.740 1.00 0.00 +ATOM 185 H WAT 57 24.938 26.250 3.656 1.00 0.00 +ATOM 186 H1 WAT 57 25.648 27.746 4.263 1.00 0.00 +TER +ATOM 187 O WAT 58 18.727 47.958 36.691 1.00 0.00 +ATOM 188 H WAT 58 18.802 47.989 35.614 1.00 0.00 +ATOM 189 H1 WAT 58 18.503 46.951 37.008 1.00 0.00 +TER +ATOM 190 O WAT 59 30.235 28.294 44.727 1.00 0.00 +ATOM 191 H WAT 59 30.953 28.271 43.921 1.00 0.00 +ATOM 192 H1 WAT 59 29.436 28.975 44.478 1.00 0.00 +TER +ATOM 193 O WAT 60 44.535 26.722 39.661 1.00 0.00 +ATOM 194 H WAT 60 43.566 26.610 40.124 1.00 0.00 +ATOM 195 H1 WAT 60 45.167 27.330 40.291 1.00 0.00 +TER +ATOM 196 O WAT 61 25.700 50.179 47.580 1.00 0.00 +ATOM 197 H WAT 61 26.555 50.317 46.934 1.00 0.00 +ATOM 198 H1 WAT 61 24.810 50.064 46.980 1.00 0.00 +TER +ATOM 199 O WAT 62 19.166 23.708 42.499 1.00 0.00 +ATOM 200 H WAT 62 18.384 23.374 43.165 1.00 0.00 +ATOM 201 H1 WAT 62 19.861 24.330 43.042 1.00 0.00 +TER +ATOM 202 O WAT 63 19.766 38.134 22.519 1.00 0.00 +ATOM 203 H WAT 63 20.346 37.764 21.686 1.00 0.00 +ATOM 204 H1 WAT 63 18.748 38.304 22.201 1.00 0.00 +TER +ATOM 205 O WAT 64 13.483 39.210 50.833 1.00 0.00 +ATOM 206 H WAT 64 12.464 39.080 50.500 1.00 0.00 +ATOM 207 H1 WAT 64 14.157 38.783 50.105 1.00 0.00 +TER +ATOM 208 O WAT 65 43.126 38.729 1.551 1.00 0.00 +ATOM 209 H WAT 65 43.279 37.669 1.409 1.00 0.00 +ATOM 210 H1 WAT 65 42.995 38.936 2.603 1.00 0.00 +TER +ATOM 211 O WAT 66 40.094 46.564 47.499 1.00 0.00 +ATOM 212 H WAT 66 40.353 45.669 48.046 1.00 0.00 +ATOM 213 H1 WAT 66 40.434 46.472 46.478 1.00 0.00 +TER +ATOM 214 O WAT 67 37.574 28.643 26.945 1.00 0.00 +ATOM 215 H WAT 67 36.885 29.475 26.966 1.00 0.00 +ATOM 216 H1 WAT 67 38.059 28.552 27.905 1.00 0.00 +TER +ATOM 217 O WAT 68 24.046 12.164 11.774 1.00 0.00 +ATOM 218 H WAT 68 23.810 12.544 10.791 1.00 0.00 +ATOM 219 H1 WAT 68 24.722 12.844 12.270 1.00 0.00 +TER +ATOM 220 O WAT 69 22.231 43.406 31.604 1.00 0.00 +ATOM 221 H WAT 69 22.094 43.874 32.568 1.00 0.00 +ATOM 222 H1 WAT 69 22.925 43.988 31.017 1.00 0.00 +TER +ATOM 223 O WAT 70 25.105 31.701 2.751 1.00 0.00 +ATOM 224 H WAT 70 25.184 30.661 3.034 1.00 0.00 +ATOM 225 H1 WAT 70 24.728 31.773 1.742 1.00 0.00 +TER +ATOM 226 O WAT 71 33.598 9.011 52.954 1.00 0.00 +ATOM 227 H WAT 71 33.732 8.163 53.608 1.00 0.00 +ATOM 228 H1 WAT 71 32.922 8.746 52.155 1.00 0.00 +TER +ATOM 229 O WAT 72 11.630 8.326 51.261 1.00 0.00 +ATOM 230 H WAT 72 12.351 7.712 51.782 1.00 0.00 +ATOM 231 H1 WAT 72 10.823 8.580 51.932 1.00 0.00 +TER +ATOM 232 O WAT 73 34.781 38.044 50.242 1.00 0.00 +ATOM 233 H WAT 73 35.493 37.992 51.053 1.00 0.00 +ATOM 234 H1 WAT 73 34.740 37.091 49.737 1.00 0.00 +TER +ATOM 235 O WAT 74 3.051 6.948 14.230 1.00 0.00 +ATOM 236 H WAT 74 2.839 6.663 13.210 1.00 0.00 +ATOM 237 H1 WAT 74 4.116 7.077 14.354 1.00 0.00 +TER +ATOM 238 O WAT 75 39.617 35.211 32.063 1.00 0.00 +ATOM 239 H WAT 75 39.131 34.343 31.641 1.00 0.00 +ATOM 240 H1 WAT 75 40.303 35.626 31.340 1.00 0.00 +TER +ATOM 241 O WAT 76 2.184 15.251 10.578 1.00 0.00 +ATOM 242 H WAT 76 1.996 15.941 9.769 1.00 0.00 +ATOM 243 H1 WAT 76 2.457 14.288 10.174 1.00 0.00 +TER +ATOM 244 O WAT 77 17.832 14.612 52.361 1.00 0.00 +ATOM 245 H WAT 77 17.373 15.537 52.043 1.00 0.00 +ATOM 246 H1 WAT 77 17.415 13.791 51.797 1.00 0.00 +TER +ATOM 247 O WAT 78 37.294 28.177 41.404 1.00 0.00 +ATOM 248 H WAT 78 37.570 29.210 41.247 1.00 0.00 +ATOM 249 H1 WAT 78 37.594 27.590 40.548 1.00 0.00 +TER +ATOM 250 O WAT 79 42.646 33.426 30.697 1.00 0.00 +ATOM 251 H WAT 79 41.845 33.461 29.973 1.00 0.00 +ATOM 252 H1 WAT 79 43.281 32.579 30.490 1.00 0.00 +TER +ATOM 253 O WAT 80 38.393 1.048 12.090 1.00 0.00 +ATOM 254 H WAT 80 37.729 1.677 12.664 1.00 0.00 +ATOM 255 H1 WAT 80 37.817 0.305 11.559 1.00 0.00 +TER +ATOM 256 O WAT 81 1.054 28.421 33.876 1.00 0.00 +ATOM 257 H WAT 81 1.400 29.389 33.547 1.00 0.00 +ATOM 258 H1 WAT 81 0.261 28.548 34.598 1.00 0.00 +TER +ATOM 259 O WAT 82 32.381 11.652 26.404 1.00 0.00 +ATOM 260 H WAT 82 33.190 11.471 27.096 1.00 0.00 +ATOM 261 H1 WAT 82 31.443 11.387 26.869 1.00 0.00 +TER +ATOM 262 O WAT 83 37.434 13.756 43.469 1.00 0.00 +ATOM 263 H WAT 83 37.834 14.740 43.662 1.00 0.00 +ATOM 264 H1 WAT 83 38.008 13.021 44.013 1.00 0.00 +TER +ATOM 265 O WAT 84 5.339 33.449 17.697 1.00 0.00 +ATOM 266 H WAT 84 6.087 33.718 18.428 1.00 0.00 +ATOM 267 H1 WAT 84 4.708 32.670 18.097 1.00 0.00 +TER +ATOM 268 O WAT 85 14.361 36.145 47.194 1.00 0.00 +ATOM 269 H WAT 85 14.927 36.966 46.780 1.00 0.00 +ATOM 270 H1 WAT 85 13.399 36.088 46.707 1.00 0.00 +TER +ATOM 271 O WAT 86 29.128 50.295 44.718 1.00 0.00 +ATOM 272 H WAT 86 29.293 49.301 45.106 1.00 0.00 +ATOM 273 H1 WAT 86 28.427 50.818 45.352 1.00 0.00 +TER +ATOM 274 O WAT 87 16.494 37.418 29.222 1.00 0.00 +ATOM 275 H WAT 87 16.534 36.352 29.390 1.00 0.00 +ATOM 276 H1 WAT 87 17.479 37.840 29.353 1.00 0.00 +TER +ATOM 277 O WAT 88 41.700 49.043 31.100 1.00 0.00 +ATOM 278 H WAT 88 41.678 50.113 31.246 1.00 0.00 +ATOM 279 H1 WAT 88 41.806 48.825 30.048 1.00 0.00 +TER +ATOM 280 O WAT 89 42.156 9.127 39.176 1.00 0.00 +ATOM 281 H WAT 89 41.946 8.649 38.231 1.00 0.00 +ATOM 282 H1 WAT 89 43.000 9.791 39.065 1.00 0.00 +TER +ATOM 283 O WAT 90 20.645 43.558 42.705 1.00 0.00 +ATOM 284 H WAT 90 21.616 43.732 43.146 1.00 0.00 +ATOM 285 H1 WAT 90 20.515 42.501 42.527 1.00 0.00 +TER +ATOM 286 O WAT 91 36.234 33.267 31.333 1.00 0.00 +ATOM 287 H WAT 91 35.229 33.664 31.325 1.00 0.00 +ATOM 288 H1 WAT 91 36.909 34.004 31.742 1.00 0.00 +TER +ATOM 289 O WAT 92 26.249 35.917 14.765 1.00 0.00 +ATOM 290 H WAT 92 25.817 36.793 15.225 1.00 0.00 +ATOM 291 H1 WAT 92 25.652 35.626 13.914 1.00 0.00 +TER +ATOM 292 O WAT 93 37.537 48.682 11.943 1.00 0.00 +ATOM 293 H WAT 93 36.477 48.476 11.959 1.00 0.00 +ATOM 294 H1 WAT 93 37.967 48.290 11.033 1.00 0.00 +TER +ATOM 295 O WAT 94 1.294 1.980 20.990 1.00 0.00 +ATOM 296 H WAT 94 2.018 2.468 21.627 1.00 0.00 +ATOM 297 H1 WAT 94 1.011 1.034 21.426 1.00 0.00 +TER +ATOM 298 O WAT 95 10.760 31.412 46.449 1.00 0.00 +ATOM 299 H WAT 95 10.161 32.114 47.010 1.00 0.00 +ATOM 300 H1 WAT 95 10.872 30.500 47.017 1.00 0.00 +TER +ATOM 301 O WAT 96 15.665 2.979 26.578 1.00 0.00 +ATOM 302 H WAT 96 14.695 2.511 26.667 1.00 0.00 +ATOM 303 H1 WAT 96 15.588 3.847 25.941 1.00 0.00 +TER +ATOM 304 O WAT 97 40.532 7.915 47.985 1.00 0.00 +ATOM 305 H WAT 97 39.650 7.557 48.495 1.00 0.00 +ATOM 306 H1 WAT 97 41.298 8.148 48.710 1.00 0.00 +TER +ATOM 307 O WAT 98 42.414 24.661 41.791 1.00 0.00 +ATOM 308 H WAT 98 41.910 23.722 41.610 1.00 0.00 +ATOM 309 H1 WAT 98 42.016 25.416 41.131 1.00 0.00 +TER +ATOM 310 O WAT 99 37.872 53.628 34.927 1.00 0.00 +ATOM 311 H WAT 99 37.742 52.605 34.604 1.00 0.00 +ATOM 312 H1 WAT 99 38.862 53.967 34.659 1.00 0.00 +TER +ATOM 313 O WAT 100 14.077 37.688 18.537 1.00 0.00 +ATOM 314 H WAT 100 13.574 36.932 19.121 1.00 0.00 +ATOM 315 H1 WAT 100 13.936 37.486 17.486 1.00 0.00 +TER +ATOM 316 O WAT 101 45.256 18.149 1.998 1.00 0.00 +ATOM 317 H WAT 101 45.716 17.298 1.518 1.00 0.00 +ATOM 318 H1 WAT 101 45.289 18.999 1.333 1.00 0.00 +TER +ATOM 319 O WAT 102 23.352 38.593 48.088 1.00 0.00 +ATOM 320 H WAT 102 24.318 38.131 47.951 1.00 0.00 +ATOM 321 H1 WAT 102 22.971 38.921 47.133 1.00 0.00 +TER +ATOM 322 O WAT 103 37.736 2.428 29.897 1.00 0.00 +ATOM 323 H WAT 103 36.909 2.018 29.337 1.00 0.00 +ATOM 324 H1 WAT 103 38.575 2.586 29.237 1.00 0.00 +TER +ATOM 325 O WAT 104 25.323 7.207 19.731 1.00 0.00 +ATOM 326 H WAT 104 25.618 6.168 19.776 1.00 0.00 +ATOM 327 H1 WAT 104 25.444 7.572 18.722 1.00 0.00 +TER +ATOM 328 O WAT 105 11.195 27.600 36.053 1.00 0.00 +ATOM 329 H WAT 105 10.994 27.400 35.011 1.00 0.00 +ATOM 330 H1 WAT 105 10.264 27.777 36.572 1.00 0.00 +TER +ATOM 331 O WAT 106 21.340 34.072 24.480 1.00 0.00 +ATOM 332 H WAT 106 20.628 34.827 24.776 1.00 0.00 +ATOM 333 H1 WAT 106 21.221 33.200 25.105 1.00 0.00 +TER +ATOM 334 O WAT 107 51.362 5.271 2.742 1.00 0.00 +ATOM 335 H WAT 107 50.842 4.698 1.989 1.00 0.00 +ATOM 336 H1 WAT 107 51.972 6.023 2.265 1.00 0.00 +TER +ATOM 337 O WAT 108 43.712 31.691 5.886 1.00 0.00 +ATOM 338 H WAT 108 44.306 31.329 5.060 1.00 0.00 +ATOM 339 H1 WAT 108 43.992 31.167 6.787 1.00 0.00 +TER +ATOM 340 O WAT 109 42.129 13.463 50.314 1.00 0.00 +ATOM 341 H WAT 109 43.183 13.685 50.238 1.00 0.00 +ATOM 342 H1 WAT 109 41.952 12.846 51.183 1.00 0.00 +TER +ATOM 343 O WAT 110 45.367 45.325 45.210 1.00 0.00 +ATOM 344 H WAT 110 45.481 44.488 44.536 1.00 0.00 +ATOM 345 H1 WAT 110 45.510 44.990 46.226 1.00 0.00 +TER +ATOM 346 O WAT 111 13.588 26.726 21.559 1.00 0.00 +ATOM 347 H WAT 111 12.987 25.832 21.482 1.00 0.00 +ATOM 348 H1 WAT 111 13.418 27.351 20.695 1.00 0.00 +TER +ATOM 349 O WAT 112 34.589 6.953 21.242 1.00 0.00 +ATOM 350 H WAT 112 35.451 6.335 21.445 1.00 0.00 +ATOM 351 H1 WAT 112 34.058 6.562 20.387 1.00 0.00 +TER +ATOM 352 O WAT 113 7.238 20.555 15.174 1.00 0.00 +ATOM 353 H WAT 113 6.826 19.607 14.859 1.00 0.00 +ATOM 354 H1 WAT 113 7.857 20.957 14.386 1.00 0.00 +TER +ATOM 355 O WAT 114 37.746 40.139 31.177 1.00 0.00 +ATOM 356 H WAT 114 38.307 39.285 30.828 1.00 0.00 +ATOM 357 H1 WAT 114 37.992 41.001 30.576 1.00 0.00 +TER +ATOM 358 O WAT 115 4.700 33.310 32.916 1.00 0.00 +ATOM 359 H WAT 115 4.375 33.607 31.931 1.00 0.00 +ATOM 360 H1 WAT 115 3.841 33.188 33.558 1.00 0.00 +TER +ATOM 361 O WAT 116 37.852 13.706 29.225 1.00 0.00 +ATOM 362 H WAT 116 37.103 14.018 28.512 1.00 0.00 +ATOM 363 H1 WAT 116 38.388 14.571 29.585 1.00 0.00 +TER +ATOM 364 O WAT 117 11.083 24.133 0.151 1.00 0.00 +ATOM 365 H WAT 117 10.567 25.082 0.143 1.00 0.00 +ATOM 366 H1 WAT 117 11.406 23.908 1.157 1.00 0.00 +TER +ATOM 367 O WAT 118 19.667 38.475 26.942 1.00 0.00 +ATOM 368 H WAT 118 18.681 38.095 27.166 1.00 0.00 +ATOM 369 H1 WAT 118 19.989 38.096 25.984 1.00 0.00 +TER +ATOM 370 O WAT 119 29.647 28.629 9.932 1.00 0.00 +ATOM 371 H WAT 119 29.071 28.342 9.064 1.00 0.00 +ATOM 372 H1 WAT 119 29.260 28.123 10.804 1.00 0.00 +TER +ATOM 373 O WAT 120 34.901 24.825 20.985 1.00 0.00 +ATOM 374 H WAT 120 35.225 24.113 21.730 1.00 0.00 +ATOM 375 H1 WAT 120 33.876 24.621 20.713 1.00 0.00 +TER +ATOM 376 O WAT 121 51.640 20.619 20.684 1.00 0.00 +ATOM 377 H WAT 121 50.806 21.249 20.959 1.00 0.00 +ATOM 378 H1 WAT 121 52.315 20.528 21.521 1.00 0.00 +TER +ATOM 379 O WAT 122 2.807 7.432 1.585 1.00 0.00 +ATOM 380 H WAT 122 2.854 6.484 1.070 1.00 0.00 +ATOM 381 H1 WAT 122 3.752 7.945 1.481 1.00 0.00 +TER +ATOM 382 O WAT 123 27.709 32.587 44.066 1.00 0.00 +ATOM 383 H WAT 123 26.928 33.305 43.865 1.00 0.00 +ATOM 384 H1 WAT 123 28.369 32.975 44.827 1.00 0.00 +TER +ATOM 385 O WAT 124 47.680 39.874 38.215 1.00 0.00 +ATOM 386 H WAT 124 48.152 40.402 37.400 1.00 0.00 +ATOM 387 H1 WAT 124 48.406 39.243 38.704 1.00 0.00 +TER +ATOM 388 O WAT 125 13.473 25.418 25.987 1.00 0.00 +ATOM 389 H WAT 125 14.451 25.823 26.199 1.00 0.00 +ATOM 390 H1 WAT 125 13.069 24.964 26.880 1.00 0.00 +TER +ATOM 391 O WAT 126 4.329 36.147 8.237 1.00 0.00 +ATOM 392 H WAT 126 4.895 35.244 8.059 1.00 0.00 +ATOM 393 H1 WAT 126 4.050 36.590 7.293 1.00 0.00 +TER +ATOM 394 O WAT 127 46.641 37.909 40.777 1.00 0.00 +ATOM 395 H WAT 127 47.711 37.974 40.904 1.00 0.00 +ATOM 396 H1 WAT 127 46.321 38.631 40.040 1.00 0.00 +TER +ATOM 397 O WAT 128 3.062 48.907 38.704 1.00 0.00 +ATOM 398 H WAT 128 3.027 47.831 38.795 1.00 0.00 +ATOM 399 H1 WAT 128 2.871 49.356 39.666 1.00 0.00 +TER +ATOM 400 O WAT 129 25.628 35.293 5.491 1.00 0.00 +ATOM 401 H WAT 129 26.119 34.687 4.743 1.00 0.00 +ATOM 402 H1 WAT 129 24.573 35.064 5.504 1.00 0.00 +TER +ATOM 403 O WAT 130 31.979 27.630 8.882 1.00 0.00 +ATOM 404 H WAT 130 32.354 26.774 9.423 1.00 0.00 +ATOM 405 H1 WAT 130 31.128 27.336 8.287 1.00 0.00 +TER +ATOM 406 O WAT 131 0.889 36.075 9.435 1.00 0.00 +ATOM 407 H WAT 131 1.470 36.985 9.412 1.00 0.00 +ATOM 408 H1 WAT 131 0.235 36.043 8.577 1.00 0.00 +TER +ATOM 409 O WAT 132 17.278 35.368 3.316 1.00 0.00 +ATOM 410 H WAT 132 17.440 34.338 3.031 1.00 0.00 +ATOM 411 H1 WAT 132 17.845 36.015 2.663 1.00 0.00 +TER +ATOM 412 O WAT 133 29.038 9.728 27.246 1.00 0.00 +ATOM 413 H WAT 133 28.469 8.865 27.559 1.00 0.00 +ATOM 414 H1 WAT 133 29.212 10.372 28.095 1.00 0.00 +TER +ATOM 415 O WAT 134 45.846 52.169 9.649 1.00 0.00 +ATOM 416 H WAT 134 46.337 51.245 9.381 1.00 0.00 +ATOM 417 H1 WAT 134 45.794 52.813 8.784 1.00 0.00 +TER +ATOM 418 O WAT 135 17.485 33.525 17.527 1.00 0.00 +ATOM 419 H WAT 135 17.067 33.611 18.519 1.00 0.00 +ATOM 420 H1 WAT 135 17.165 34.364 16.927 1.00 0.00 +TER +ATOM 421 O WAT 136 29.923 0.826 43.669 1.00 0.00 +ATOM 422 H WAT 136 30.955 1.056 43.448 1.00 0.00 +ATOM 423 H1 WAT 136 29.842 0.475 44.687 1.00 0.00 +TER +ATOM 424 O WAT 137 19.476 14.095 15.927 1.00 0.00 +ATOM 425 H WAT 137 20.271 14.816 16.046 1.00 0.00 +ATOM 426 H1 WAT 137 18.656 14.548 15.389 1.00 0.00 +TER +ATOM 427 O WAT 138 49.279 36.941 36.490 1.00 0.00 +ATOM 428 H WAT 138 48.341 37.389 36.782 1.00 0.00 +ATOM 429 H1 WAT 138 49.123 35.900 36.252 1.00 0.00 +TER +ATOM 430 O WAT 139 3.448 18.815 0.639 1.00 0.00 +ATOM 431 H WAT 139 2.628 19.518 0.630 1.00 0.00 +ATOM 432 H1 WAT 139 3.136 17.894 0.169 1.00 0.00 +TER +ATOM 433 O WAT 140 28.123 12.729 50.807 1.00 0.00 +ATOM 434 H WAT 140 28.515 12.764 49.801 1.00 0.00 +ATOM 435 H1 WAT 140 27.630 11.782 50.969 1.00 0.00 +TER +ATOM 436 O WAT 141 43.768 7.297 20.017 1.00 0.00 +ATOM 437 H WAT 141 44.497 7.327 20.813 1.00 0.00 +ATOM 438 H1 WAT 141 44.250 6.998 19.098 1.00 0.00 +TER +ATOM 439 O WAT 142 8.132 51.350 1.692 1.00 0.00 +ATOM 440 H WAT 142 8.499 50.693 2.467 1.00 0.00 +ATOM 441 H1 WAT 142 7.238 51.849 2.036 1.00 0.00 +TER +ATOM 442 O WAT 143 29.264 17.024 17.124 1.00 0.00 +ATOM 443 H WAT 143 30.132 17.582 17.443 1.00 0.00 +ATOM 444 H1 WAT 143 28.999 16.304 17.884 1.00 0.00 +TER +ATOM 445 O WAT 144 24.939 15.661 38.686 1.00 0.00 +ATOM 446 H WAT 144 24.470 14.758 38.324 1.00 0.00 +ATOM 447 H1 WAT 144 25.564 15.427 39.535 1.00 0.00 +TER +ATOM 448 O WAT 145 50.807 10.873 51.925 1.00 0.00 +ATOM 449 H WAT 145 50.385 11.647 51.301 1.00 0.00 +ATOM 450 H1 WAT 145 51.169 10.067 51.304 1.00 0.00 +TER +ATOM 451 O WAT 146 22.919 21.275 36.409 1.00 0.00 +ATOM 452 H WAT 146 23.455 22.190 36.206 1.00 0.00 +ATOM 453 H1 WAT 146 22.406 20.952 35.515 1.00 0.00 +TER +ATOM 454 O WAT 147 28.043 48.468 52.678 1.00 0.00 +ATOM 455 H WAT 147 27.937 49.488 53.014 1.00 0.00 +ATOM 456 H1 WAT 147 28.130 48.450 51.602 1.00 0.00 +TER +ATOM 457 O WAT 148 34.222 44.531 20.339 1.00 0.00 +ATOM 458 H WAT 148 34.454 44.850 21.345 1.00 0.00 +ATOM 459 H1 WAT 148 33.188 44.754 20.121 1.00 0.00 +TER +ATOM 460 O WAT 149 23.040 19.803 49.629 1.00 0.00 +ATOM 461 H WAT 149 23.030 20.319 50.578 1.00 0.00 +ATOM 462 H1 WAT 149 23.652 20.350 48.927 1.00 0.00 +TER +ATOM 463 O WAT 150 7.001 29.159 34.571 1.00 0.00 +ATOM 464 H WAT 150 7.271 29.779 35.413 1.00 0.00 +ATOM 465 H1 WAT 150 6.645 29.782 33.764 1.00 0.00 +TER +ATOM 466 O WAT 151 29.121 22.020 46.071 1.00 0.00 +ATOM 467 H WAT 151 29.181 22.102 44.996 1.00 0.00 +ATOM 468 H1 WAT 151 28.996 20.983 46.346 1.00 0.00 +TER +ATOM 469 O WAT 152 21.803 37.471 34.564 1.00 0.00 +ATOM 470 H WAT 152 22.641 36.790 34.586 1.00 0.00 +ATOM 471 H1 WAT 152 21.575 37.794 35.569 1.00 0.00 +TER +ATOM 472 O WAT 153 31.829 34.653 37.395 1.00 0.00 +ATOM 473 H WAT 153 32.673 33.985 37.484 1.00 0.00 +ATOM 474 H1 WAT 153 31.053 34.347 38.081 1.00 0.00 +TER +ATOM 475 O WAT 154 40.853 15.383 48.003 1.00 0.00 +ATOM 476 H WAT 154 40.455 14.447 48.366 1.00 0.00 +ATOM 477 H1 WAT 154 40.496 15.561 47.000 1.00 0.00 +TER +ATOM 478 O WAT 155 41.357 8.748 10.927 1.00 0.00 +ATOM 479 H WAT 155 41.087 9.426 10.131 1.00 0.00 +ATOM 480 H1 WAT 155 41.189 7.731 10.606 1.00 0.00 +TER +ATOM 481 O WAT 156 36.387 6.342 53.335 1.00 0.00 +ATOM 482 H WAT 156 37.055 5.935 52.590 1.00 0.00 +ATOM 483 H1 WAT 156 35.365 6.141 53.050 1.00 0.00 +TER +ATOM 484 O WAT 157 29.335 50.780 21.555 1.00 0.00 +ATOM 485 H WAT 157 30.140 51.465 21.330 1.00 0.00 +ATOM 486 H1 WAT 157 29.496 49.851 21.030 1.00 0.00 +TER +ATOM 487 O WAT 158 17.552 35.668 48.971 1.00 0.00 +ATOM 488 H WAT 158 16.889 36.519 48.921 1.00 0.00 +ATOM 489 H1 WAT 158 18.342 35.784 48.244 1.00 0.00 +TER +ATOM 490 O WAT 159 37.980 42.473 7.056 1.00 0.00 +ATOM 491 H WAT 159 38.128 43.435 6.588 1.00 0.00 +ATOM 492 H1 WAT 159 37.648 41.760 6.317 1.00 0.00 +TER +ATOM 493 O WAT 160 11.702 52.030 37.034 1.00 0.00 +ATOM 494 H WAT 160 12.352 51.499 37.714 1.00 0.00 +ATOM 495 H1 WAT 160 12.288 52.447 36.228 1.00 0.00 +TER +ATOM 496 O WAT 161 36.796 39.449 33.443 1.00 0.00 +ATOM 497 H WAT 161 37.702 38.879 33.296 1.00 0.00 +ATOM 498 H1 WAT 161 35.994 39.003 32.875 1.00 0.00 +TER +ATOM 499 O WAT 162 45.136 49.916 7.091 1.00 0.00 +ATOM 500 H WAT 162 45.109 48.867 6.835 1.00 0.00 +ATOM 501 H1 WAT 162 45.737 50.448 6.369 1.00 0.00 +TER +ATOM 502 O WAT 163 26.837 7.871 49.331 1.00 0.00 +ATOM 503 H WAT 163 26.501 8.681 49.961 1.00 0.00 +ATOM 504 H1 WAT 163 26.129 7.057 49.383 1.00 0.00 +TER +ATOM 505 O WAT 164 0.616 28.120 17.948 1.00 0.00 +ATOM 506 H WAT 164 1.568 28.562 17.694 1.00 0.00 +ATOM 507 H1 WAT 164 0.003 28.051 17.063 1.00 0.00 +TER +ATOM 508 O WAT 165 4.392 23.949 2.594 1.00 0.00 +ATOM 509 H WAT 165 5.254 23.529 3.091 1.00 0.00 +ATOM 510 H1 WAT 165 4.712 24.497 1.721 1.00 0.00 +TER +ATOM 511 O WAT 166 5.688 45.024 35.302 1.00 0.00 +ATOM 512 H WAT 166 6.145 44.075 35.063 1.00 0.00 +ATOM 513 H1 WAT 166 5.668 45.155 36.374 1.00 0.00 +TER +ATOM 514 O WAT 167 30.137 39.556 10.909 1.00 0.00 +ATOM 515 H WAT 167 30.426 40.451 10.377 1.00 0.00 +ATOM 516 H1 WAT 167 29.071 39.566 11.077 1.00 0.00 +TER +ATOM 517 O WAT 168 22.108 44.427 1.860 1.00 0.00 +ATOM 518 H WAT 168 21.117 44.110 1.569 1.00 0.00 +ATOM 519 H1 WAT 168 22.685 44.658 0.978 1.00 0.00 +TER +ATOM 520 O WAT 169 41.777 50.657 5.902 1.00 0.00 +ATOM 521 H WAT 169 41.781 49.599 6.121 1.00 0.00 +ATOM 522 H1 WAT 169 41.437 51.203 6.769 1.00 0.00 +TER +ATOM 523 O WAT 170 6.184 49.730 5.610 1.00 0.00 +ATOM 524 H WAT 170 6.490 50.662 6.064 1.00 0.00 +ATOM 525 H1 WAT 170 6.539 48.905 6.210 1.00 0.00 +TER +ATOM 526 O WAT 171 47.822 12.428 8.621 1.00 0.00 +ATOM 527 H WAT 171 46.875 12.929 8.760 1.00 0.00 +ATOM 528 H1 WAT 171 48.439 12.576 9.495 1.00 0.00 +TER +ATOM 529 O WAT 172 24.024 10.596 39.540 1.00 0.00 +ATOM 530 H WAT 172 24.415 9.603 39.372 1.00 0.00 +ATOM 531 H1 WAT 172 24.076 10.831 40.592 1.00 0.00 +TER +ATOM 532 O WAT 173 21.087 26.784 52.733 1.00 0.00 +ATOM 533 H WAT 173 21.416 26.769 51.704 1.00 0.00 +ATOM 534 H1 WAT 173 20.172 26.219 52.826 1.00 0.00 +TER +ATOM 535 O WAT 174 43.594 8.395 8.558 1.00 0.00 +ATOM 536 H WAT 174 42.759 7.731 8.727 1.00 0.00 +ATOM 537 H1 WAT 174 43.613 8.692 7.521 1.00 0.00 +TER +ATOM 538 O WAT 175 47.374 46.174 4.717 1.00 0.00 +ATOM 539 H WAT 175 46.853 46.912 5.309 1.00 0.00 +ATOM 540 H1 WAT 175 48.228 45.808 5.268 1.00 0.00 +TER +ATOM 541 O WAT 176 4.621 40.004 23.405 1.00 0.00 +ATOM 542 H WAT 176 4.502 40.982 22.960 1.00 0.00 +ATOM 543 H1 WAT 176 4.944 39.302 22.651 1.00 0.00 +TER +ATOM 544 O WAT 177 39.057 23.422 48.077 1.00 0.00 +ATOM 545 H WAT 177 40.015 22.927 48.012 1.00 0.00 +ATOM 546 H1 WAT 177 39.187 24.481 47.911 1.00 0.00 +TER +ATOM 547 O WAT 178 27.288 9.058 5.548 1.00 0.00 +ATOM 548 H WAT 178 27.527 8.385 6.358 1.00 0.00 +ATOM 549 H1 WAT 178 27.686 8.664 4.624 1.00 0.00 +TER +ATOM 550 O WAT 179 25.163 21.159 20.234 1.00 0.00 +ATOM 551 H WAT 179 24.674 20.643 19.420 1.00 0.00 +ATOM 552 H1 WAT 179 24.773 22.163 20.310 1.00 0.00 +TER +ATOM 553 O WAT 180 42.184 24.608 37.770 1.00 0.00 +ATOM 554 H WAT 180 42.266 24.619 36.693 1.00 0.00 +ATOM 555 H1 WAT 180 43.169 24.679 38.207 1.00 0.00 +TER +ATOM 556 O WAT 181 45.555 33.005 20.086 1.00 0.00 +ATOM 557 H WAT 181 45.150 32.133 20.577 1.00 0.00 +ATOM 558 H1 WAT 181 44.920 33.279 19.257 1.00 0.00 +TER +ATOM 559 O WAT 182 36.085 2.248 15.385 1.00 0.00 +ATOM 560 H WAT 182 36.675 2.818 14.682 1.00 0.00 +ATOM 561 H1 WAT 182 35.062 2.592 15.358 1.00 0.00 +TER +ATOM 562 O WAT 183 8.528 42.643 19.707 1.00 0.00 +ATOM 563 H WAT 183 8.026 41.723 19.447 1.00 0.00 +ATOM 564 H1 WAT 183 9.050 43.025 18.843 1.00 0.00 +TER +ATOM 565 O WAT 184 52.269 46.727 24.863 1.00 0.00 +ATOM 566 H WAT 184 51.493 47.100 25.514 1.00 0.00 +ATOM 567 H1 WAT 184 52.323 47.341 23.977 1.00 0.00 +TER +ATOM 568 O WAT 185 51.312 0.791 13.108 1.00 0.00 +ATOM 569 H WAT 185 50.588 1.499 13.482 1.00 0.00 +ATOM 570 H1 WAT 185 50.803 0.004 12.571 1.00 0.00 +TER +ATOM 571 O WAT 186 44.895 1.283 54.074 1.00 0.00 +ATOM 572 H WAT 186 45.394 0.356 53.835 1.00 0.00 +ATOM 573 H1 WAT 186 44.965 1.957 53.234 1.00 0.00 +TER +ATOM 574 O WAT 187 23.595 26.887 16.560 1.00 0.00 +ATOM 575 H WAT 187 22.538 26.663 16.556 1.00 0.00 +ATOM 576 H1 WAT 187 24.138 26.052 16.978 1.00 0.00 +TER +ATOM 577 O WAT 188 1.207 5.780 2.696 1.00 0.00 +ATOM 578 H WAT 188 0.897 6.222 3.632 1.00 0.00 +ATOM 579 H1 WAT 188 2.165 5.299 2.826 1.00 0.00 +TER +ATOM 580 O WAT 189 14.291 40.537 34.296 1.00 0.00 +ATOM 581 H WAT 189 14.361 39.459 34.303 1.00 0.00 +ATOM 582 H1 WAT 189 14.684 40.929 35.222 1.00 0.00 +TER +ATOM 583 O WAT 190 16.249 48.041 36.919 1.00 0.00 +ATOM 584 H WAT 190 16.727 48.753 37.575 1.00 0.00 +ATOM 585 H1 WAT 190 16.095 47.112 37.446 1.00 0.00 +TER +ATOM 586 O WAT 191 37.717 24.640 29.699 1.00 0.00 +ATOM 587 H WAT 191 37.803 25.582 29.177 1.00 0.00 +ATOM 588 H1 WAT 191 36.680 24.343 29.737 1.00 0.00 +TER +ATOM 589 O WAT 192 24.185 44.017 18.004 1.00 0.00 +ATOM 590 H WAT 192 23.528 44.836 18.255 1.00 0.00 +ATOM 591 H1 WAT 192 24.569 44.155 17.005 1.00 0.00 +TER +ATOM 592 O WAT 193 31.243 42.646 50.661 1.00 0.00 +ATOM 593 H WAT 193 32.265 42.396 50.418 1.00 0.00 +ATOM 594 H1 WAT 193 30.587 41.868 50.301 1.00 0.00 +TER +ATOM 595 O WAT 194 17.075 4.593 9.477 1.00 0.00 +ATOM 596 H WAT 194 16.025 4.543 9.225 1.00 0.00 +ATOM 597 H1 WAT 194 17.664 4.297 8.622 1.00 0.00 +TER +ATOM 598 O WAT 195 50.040 28.841 53.219 1.00 0.00 +ATOM 599 H WAT 195 49.206 29.497 53.013 1.00 0.00 +ATOM 600 H1 WAT 195 50.187 28.174 52.384 1.00 0.00 +TER +ATOM 601 O WAT 196 46.431 51.093 47.551 1.00 0.00 +ATOM 602 H WAT 196 45.816 50.315 47.981 1.00 0.00 +ATOM 603 H1 WAT 196 46.174 52.042 47.997 1.00 0.00 +TER +ATOM 604 O WAT 197 3.099 43.371 31.633 1.00 0.00 +ATOM 605 H WAT 197 3.976 43.057 31.086 1.00 0.00 +ATOM 606 H1 WAT 197 3.035 42.818 32.558 1.00 0.00 +TER +ATOM 607 O WAT 198 52.039 42.059 29.125 1.00 0.00 +ATOM 608 H WAT 198 52.748 41.245 29.155 1.00 0.00 +ATOM 609 H1 WAT 198 51.448 42.055 30.029 1.00 0.00 +TER +ATOM 610 O WAT 199 45.154 23.556 30.754 1.00 0.00 +ATOM 611 H WAT 199 45.815 22.875 30.239 1.00 0.00 +ATOM 612 H1 WAT 199 44.638 24.172 30.033 1.00 0.00 +TER +ATOM 613 O WAT 200 32.814 14.094 18.083 1.00 0.00 +ATOM 614 H WAT 200 31.761 14.259 18.258 1.00 0.00 +ATOM 615 H1 WAT 200 33.381 14.456 18.928 1.00 0.00 +TER +ATOM 616 O WAT 201 16.238 51.727 52.240 1.00 0.00 +ATOM 617 H WAT 201 16.642 51.041 52.970 1.00 0.00 +ATOM 618 H1 WAT 201 17.007 51.993 51.531 1.00 0.00 +TER +ATOM 619 N1 ACE 202 39.558 23.443 8.205 1.00 0.00 +ATOM 620 C2 ACE 202 39.240 24.331 8.802 1.00 0.00 +ATOM 621 C3 ACE 202 38.970 25.529 9.544 1.00 0.00 +ATOM 622 H4 ACE 202 39.155 26.389 8.992 1.00 0.00 +ATOM 623 H5 ACE 202 37.921 25.619 9.817 1.00 0.00 +ATOM 624 H6 ACE 202 39.590 25.512 10.449 1.00 0.00 +TER +ATOM 625 N1 ACE 203 26.246 44.580 41.750 1.00 0.00 +ATOM 626 C2 ACE 203 26.686 44.135 42.675 1.00 0.00 +ATOM 627 C3 ACE 203 27.284 43.706 43.906 1.00 0.00 +ATOM 628 H4 ACE 203 26.866 44.172 44.735 1.00 0.00 +ATOM 629 H5 ACE 203 27.122 42.648 44.098 1.00 0.00 +ATOM 630 H6 ACE 203 28.360 43.913 43.850 1.00 0.00 +TER +ATOM 631 N1 ACE 204 24.552 11.653 46.717 1.00 0.00 +ATOM 632 C2 ACE 204 24.893 12.533 47.313 1.00 0.00 +ATOM 633 C3 ACE 204 25.184 13.692 48.107 1.00 0.00 +ATOM 634 H4 ACE 204 24.756 13.644 49.052 1.00 0.00 +ATOM 635 H5 ACE 204 26.247 13.797 48.311 1.00 0.00 +ATOM 636 H6 ACE 204 24.820 14.574 47.564 1.00 0.00 +TER +ATOM 637 N1 ACE 205 20.536 43.476 28.937 1.00 0.00 +ATOM 638 C2 ACE 205 20.001 42.911 28.137 1.00 0.00 +ATOM 639 C3 ACE 205 19.234 42.311 27.082 1.00 0.00 +ATOM 640 H4 ACE 205 19.278 42.856 26.200 1.00 0.00 +ATOM 641 H5 ACE 205 19.615 41.332 26.800 1.00 0.00 +ATOM 642 H6 ACE 205 18.197 42.221 27.429 1.00 0.00 +TER +ATOM 643 N1 ACE 206 31.906 12.759 41.825 1.00 0.00 +ATOM 644 C2 ACE 206 31.488 12.206 40.950 1.00 0.00 +ATOM 645 C3 ACE 206 30.917 11.631 39.765 1.00 0.00 +ATOM 646 H4 ACE 206 31.341 12.009 38.896 1.00 0.00 +ATOM 647 H5 ACE 206 31.098 10.561 39.696 1.00 0.00 +ATOM 648 H6 ACE 206 29.837 11.826 39.783 1.00 0.00 +TER +ATOM 649 N1 ACE 207 33.373 7.928 6.125 1.00 0.00 +ATOM 650 C2 ACE 207 33.632 6.930 6.552 1.00 0.00 +ATOM 651 C3 ACE 207 34.087 5.713 7.163 1.00 0.00 +ATOM 652 H4 ACE 207 34.233 5.813 8.186 1.00 0.00 +ATOM 653 H5 ACE 207 33.355 4.913 7.084 1.00 0.00 +ATOM 654 H6 ACE 207 35.019 5.415 6.668 1.00 0.00 +TER +ATOM 655 N1 ACE 208 4.169 22.847 40.462 1.00 0.00 +ATOM 656 C2 ACE 208 5.281 22.750 40.463 1.00 0.00 +ATOM 657 C3 ACE 208 6.692 22.493 40.538 1.00 0.00 +ATOM 658 H4 ACE 208 6.948 21.566 40.147 1.00 0.00 +ATOM 659 H5 ACE 208 7.272 23.194 39.943 1.00 0.00 +ATOM 660 H6 ACE 208 6.991 22.563 41.591 1.00 0.00 +TER +ATOM 661 N1 ACE 209 51.540 20.406 33.249 1.00 0.00 +ATOM 662 C2 ACE 209 51.506 20.987 32.296 1.00 0.00 +ATOM 663 C3 ACE 209 51.543 21.841 31.143 1.00 0.00 +ATOM 664 H4 ACE 209 52.511 22.106 30.877 1.00 0.00 +ATOM 665 H5 ACE 209 51.155 21.350 30.253 1.00 0.00 +ATOM 666 H6 ACE 209 50.946 22.734 31.366 1.00 0.00 +TER +ATOM 667 N1 ACE 210 21.202 33.062 18.263 1.00 0.00 +ATOM 668 C2 ACE 210 21.189 34.165 18.438 1.00 0.00 +ATOM 669 C3 ACE 210 21.310 35.565 18.726 1.00 0.00 +ATOM 670 H4 ACE 210 22.184 35.975 18.343 1.00 0.00 +ATOM 671 H5 ACE 210 20.524 36.153 18.259 1.00 0.00 +ATOM 672 H6 ACE 210 21.272 35.690 19.815 1.00 0.00 +TER +ATOM 673 N1 ACE 211 30.362 21.854 3.995 1.00 0.00 +ATOM 674 C2 ACE 211 31.395 22.040 3.613 1.00 0.00 +ATOM 675 C3 ACE 211 32.767 22.164 3.210 1.00 0.00 +ATOM 676 H4 ACE 211 33.159 21.270 2.856 1.00 0.00 +ATOM 677 H5 ACE 211 32.892 22.850 2.376 1.00 0.00 +ATOM 678 H6 ACE 211 33.341 22.520 4.075 1.00 0.00 +TER +ATOM 679 N1 ACE 212 16.551 49.194 3.780 1.00 0.00 +ATOM 680 C2 ACE 212 17.564 49.201 3.312 1.00 0.00 +ATOM 681 C3 ACE 212 18.823 49.089 2.631 1.00 0.00 +ATOM 682 H4 ACE 212 18.715 49.081 1.598 1.00 0.00 +ATOM 683 H5 ACE 212 19.470 49.943 2.816 1.00 0.00 +ATOM 684 H6 ACE 212 19.312 48.169 2.975 1.00 0.00 +TER +ATOM 685 N1 ACE 213 51.286 5.916 19.262 1.00 0.00 +ATOM 686 C2 ACE 213 51.606 4.932 18.842 1.00 0.00 +ATOM 687 C3 ACE 213 51.877 3.657 18.243 1.00 0.00 +ATOM 688 H4 ACE 213 51.684 3.649 17.223 1.00 0.00 +ATOM 689 H5 ACE 213 52.928 3.385 18.308 1.00 0.00 +ATOM 690 H6 ACE 213 51.266 2.905 18.757 1.00 0.00 +TER +ATOM 691 N1 ACE 214 41.425 23.650 23.309 1.00 0.00 +ATOM 692 C2 ACE 214 42.456 23.301 23.557 1.00 0.00 +ATOM 693 C3 ACE 214 43.757 22.737 23.780 1.00 0.00 +ATOM 694 H4 ACE 214 44.283 22.591 22.897 1.00 0.00 +ATOM 695 H5 ACE 214 44.400 23.397 24.358 1.00 0.00 +ATOM 696 H6 ACE 214 43.625 21.786 24.312 1.00 0.00 +TER +ATOM 697 N1 ACE 215 28.384 44.128 36.083 1.00 0.00 +ATOM 698 C2 ACE 215 27.683 44.880 35.648 1.00 0.00 +ATOM 699 C3 ACE 215 26.801 45.776 34.955 1.00 0.00 +ATOM 700 H4 ACE 215 26.042 45.276 34.453 1.00 0.00 +ATOM 701 H5 ACE 215 26.269 46.439 35.633 1.00 0.00 +ATOM 702 H6 ACE 215 27.403 46.366 34.253 1.00 0.00 +TER +ATOM 703 N1 ACE 216 7.103 33.721 29.910 1.00 0.00 +ATOM 704 C2 ACE 216 7.537 34.606 30.435 1.00 0.00 +ATOM 705 C3 ACE 216 7.991 35.828 31.036 1.00 0.00 +ATOM 706 H4 ACE 216 7.225 36.347 31.507 1.00 0.00 +ATOM 707 H5 ACE 216 8.711 35.654 31.832 1.00 0.00 +ATOM 708 H6 ACE 216 8.446 36.442 30.249 1.00 0.00 +TER +ATOM 709 N1 ACE 217 42.341 1.297 10.007 1.00 0.00 +ATOM 710 C2 ACE 217 41.378 1.851 9.903 1.00 0.00 +ATOM 711 C3 ACE 217 40.211 2.655 9.674 1.00 0.00 +ATOM 712 H4 ACE 217 39.982 2.742 8.665 1.00 0.00 +ATOM 713 H5 ACE 217 39.315 2.216 10.105 1.00 0.00 +ATOM 714 H6 ACE 217 40.391 3.643 10.115 1.00 0.00 +TER +ATOM 715 N1 ACE 218 33.964 23.511 48.170 1.00 0.00 +ATOM 716 C2 ACE 218 33.547 24.380 48.733 1.00 0.00 +ATOM 717 C3 ACE 218 33.150 25.559 49.448 1.00 0.00 +ATOM 718 H4 ACE 218 33.360 26.430 48.925 1.00 0.00 +ATOM 719 H5 ACE 218 32.074 25.605 49.604 1.00 0.00 +ATOM 720 H6 ACE 218 33.666 25.556 50.416 1.00 0.00 +TER +ATOM 721 N1 ACE 219 25.783 20.286 47.130 1.00 0.00 +ATOM 722 C2 ACE 219 25.318 20.334 46.116 1.00 0.00 +ATOM 723 C3 ACE 219 24.858 20.430 44.760 1.00 0.00 +ATOM 724 H4 ACE 219 25.399 19.824 44.114 1.00 0.00 +ATOM 725 H5 ACE 219 23.834 20.081 44.645 1.00 0.00 +ATOM 726 H6 ACE 219 24.929 21.481 44.454 1.00 0.00 +TER +ATOM 727 N1 ACE 220 9.739 49.814 39.071 1.00 0.00 +ATOM 728 C2 ACE 220 9.544 50.455 39.964 1.00 0.00 +ATOM 729 C3 ACE 220 9.444 51.274 41.139 1.00 0.00 +ATOM 730 H4 ACE 220 10.066 52.104 41.098 1.00 0.00 +ATOM 731 H5 ACE 220 8.451 51.701 41.261 1.00 0.00 +ATOM 732 H6 ACE 220 9.690 50.650 42.007 1.00 0.00 +TER +ATOM 733 N1 ACE 221 8.677 38.293 4.255 1.00 0.00 +ATOM 734 C2 ACE 221 8.028 38.161 5.154 1.00 0.00 +ATOM 735 C3 ACE 221 7.082 37.961 6.214 1.00 0.00 +ATOM 736 H4 ACE 221 6.610 37.037 6.156 1.00 0.00 +ATOM 737 H5 ACE 221 7.554 37.946 7.194 1.00 0.00 +ATOM 738 H6 ACE 221 6.346 38.773 6.168 1.00 0.00 +TER +ATOM 739 N1 ACE 222 14.094 11.565 28.526 1.00 0.00 +ATOM 740 C2 ACE 222 15.006 11.520 29.168 1.00 0.00 +ATOM 741 C3 ACE 222 16.260 11.456 29.864 1.00 0.00 +ATOM 742 H4 ACE 222 16.924 12.191 29.554 1.00 0.00 +ATOM 743 H5 ACE 222 16.151 11.640 30.930 1.00 0.00 +ATOM 744 H6 ACE 222 16.686 10.458 29.700 1.00 0.00 +TER +ATOM 745 N1 ACE 223 6.956 48.133 19.093 1.00 0.00 +ATOM 746 C2 ACE 223 6.757 48.867 18.276 1.00 0.00 +ATOM 747 C3 ACE 223 6.366 49.836 17.292 1.00 0.00 +ATOM 748 H4 ACE 223 6.090 50.743 17.716 1.00 0.00 +ATOM 749 H5 ACE 223 7.184 50.101 16.626 1.00 0.00 +ATOM 750 H6 ACE 223 5.536 49.412 16.713 1.00 0.00 +TER +ATOM 751 N1 ACE 224 1.969 7.867 53.861 1.00 0.00 +ATOM 752 C2 ACE 224 2.473 7.206 53.117 1.00 0.00 +ATOM 753 C3 ACE 224 3.111 6.471 52.062 1.00 0.00 +ATOM 754 H4 ACE 224 3.934 6.971 51.671 1.00 0.00 +ATOM 755 H5 ACE 224 3.524 5.526 52.407 1.00 0.00 +ATOM 756 H6 ACE 224 2.365 6.288 51.279 1.00 0.00 +TER +ATOM 757 N1 ACE 225 29.273 37.438 37.787 1.00 0.00 +ATOM 758 C2 ACE 225 28.336 36.839 37.689 1.00 0.00 +ATOM 759 C3 ACE 225 27.074 36.186 37.486 1.00 0.00 +ATOM 760 H4 ACE 225 26.807 36.143 36.483 1.00 0.00 +ATOM 761 H5 ACE 225 27.094 35.143 37.793 1.00 0.00 +ATOM 762 H6 ACE 225 26.316 36.730 38.063 1.00 0.00 +TER +ATOM 763 N1 ACE 226 34.957 52.159 7.075 1.00 0.00 +ATOM 764 C2 ACE 226 34.027 51.708 7.497 1.00 0.00 +ATOM 765 C3 ACE 226 32.920 51.020 8.099 1.00 0.00 +ATOM 766 H4 ACE 226 33.054 50.869 9.117 1.00 0.00 +ATOM 767 H5 ACE 226 31.997 51.592 8.042 1.00 0.00 +ATOM 768 H6 ACE 226 32.797 50.061 7.580 1.00 0.00 +TER +ATOM 769 N1 ACE 227 8.623 26.049 24.041 1.00 0.00 +ATOM 770 C2 ACE 227 9.199 25.280 23.474 1.00 0.00 +ATOM 771 C3 ACE 227 10.063 24.338 22.820 1.00 0.00 +ATOM 772 H4 ACE 227 10.597 23.755 23.493 1.00 0.00 +ATOM 773 H5 ACE 227 9.510 23.610 22.231 1.00 0.00 +ATOM 774 H6 ACE 227 10.745 24.901 22.171 1.00 0.00 +TER +ATOM 775 N1 ACE 228 2.968 48.738 18.214 1.00 0.00 +ATOM 776 C2 ACE 228 2.459 47.862 18.682 1.00 0.00 +ATOM 777 C3 ACE 228 1.940 46.695 19.338 1.00 0.00 +ATOM 778 H4 ACE 228 2.176 46.671 20.349 1.00 0.00 +ATOM 779 H5 ACE 228 0.854 46.662 19.325 1.00 0.00 +ATOM 780 H6 ACE 228 2.345 45.813 18.827 1.00 0.00 +TER +ATOM 781 N1 ACE 229 39.137 6.981 36.020 1.00 0.00 +ATOM 782 C2 ACE 229 38.927 7.947 36.539 1.00 0.00 +ATOM 783 C3 ACE 229 38.706 9.122 37.332 1.00 0.00 +ATOM 784 H4 ACE 229 39.556 9.415 37.853 1.00 0.00 +ATOM 785 H5 ACE 229 38.464 9.991 36.726 1.00 0.00 +ATOM 786 H6 ACE 229 37.883 8.911 38.026 1.00 0.00 +TER +ATOM 787 N1 ACE 230 22.301 9.790 34.049 1.00 0.00 +ATOM 788 C2 ACE 230 23.263 9.329 34.379 1.00 0.00 +ATOM 789 C3 ACE 230 24.568 8.832 34.708 1.00 0.00 +ATOM 790 H4 ACE 230 25.215 9.585 35.012 1.00 0.00 +ATOM 791 H5 ACE 230 24.550 8.150 35.555 1.00 0.00 +ATOM 792 H6 ACE 230 24.966 8.317 33.824 1.00 0.00 +TER +ATOM 793 N1 ACE 231 21.812 42.229 39.622 1.00 0.00 +ATOM 794 C2 ACE 231 21.048 41.956 38.856 1.00 0.00 +ATOM 795 C3 ACE 231 20.053 41.753 37.842 1.00 0.00 +ATOM 796 H4 ACE 231 20.314 42.189 36.936 1.00 0.00 +ATOM 797 H5 ACE 231 19.924 40.702 37.594 1.00 0.00 +ATOM 798 H6 ACE 231 19.106 42.167 38.210 1.00 0.00 +TER +ATOM 799 N1 ACE 232 20.988 5.195 26.304 1.00 0.00 +ATOM 800 C2 ACE 232 20.573 4.161 26.365 1.00 0.00 +ATOM 801 C3 ACE 232 19.954 2.867 26.322 1.00 0.00 +ATOM 802 H4 ACE 232 20.054 2.410 25.395 1.00 0.00 +ATOM 803 H5 ACE 232 20.420 2.163 27.008 1.00 0.00 +ATOM 804 H6 ACE 232 18.895 2.990 26.579 1.00 0.00 +TER +ATOM 805 N1 ACE 233 14.889 6.019 31.744 1.00 0.00 +ATOM 806 C2 ACE 233 14.836 7.046 31.310 1.00 0.00 +ATOM 807 C3 ACE 233 14.909 8.343 30.701 1.00 0.00 +ATOM 808 H4 ACE 233 15.157 8.296 29.694 1.00 0.00 +ATOM 809 H5 ACE 233 13.951 8.857 30.707 1.00 0.00 +ATOM 810 H6 ACE 233 15.651 8.934 31.252 1.00 0.00 +TER +ATOM 811 N1 ACE 234 27.945 30.259 3.554 1.00 0.00 +ATOM 812 C2 ACE 234 27.942 29.926 2.488 1.00 0.00 +ATOM 813 C3 ACE 234 27.808 29.575 1.103 1.00 0.00 +ATOM 814 H4 ACE 234 27.683 30.405 0.493 1.00 0.00 +ATOM 815 H5 ACE 234 28.702 29.097 0.709 1.00 0.00 +ATOM 816 H6 ACE 234 26.951 28.896 1.009 1.00 0.00 +TER +ATOM 817 N1 ACE 235 17.531 14.661 45.943 1.00 0.00 +ATOM 818 C2 ACE 235 16.847 14.439 46.797 1.00 0.00 +ATOM 819 C3 ACE 235 16.072 14.056 47.942 1.00 0.00 +ATOM 820 H4 ACE 235 16.602 14.151 48.830 1.00 0.00 +ATOM 821 H5 ACE 235 15.206 14.697 48.090 1.00 0.00 +ATOM 822 H6 ACE 235 15.747 13.018 47.797 1.00 0.00 +TER +ATOM 823 N1 ACE 236 32.392 45.955 45.349 1.00 0.00 +ATOM 824 C2 ACE 236 33.221 45.513 44.746 1.00 0.00 +ATOM 825 C3 ACE 236 34.223 45.011 43.849 1.00 0.00 +ATOM 826 H4 ACE 236 34.676 45.765 43.297 1.00 0.00 +ATOM 827 H5 ACE 236 35.052 44.544 44.375 1.00 0.00 +ATOM 828 H6 ACE 236 33.746 44.281 43.184 1.00 0.00 +TER +ATOM 829 N1 ACE 237 7.883 8.796 4.134 1.00 0.00 +ATOM 830 C2 ACE 237 7.650 7.824 4.630 1.00 0.00 +ATOM 831 C3 ACE 237 7.490 6.580 5.327 1.00 0.00 +ATOM 832 H4 ACE 237 7.693 6.664 6.342 1.00 0.00 +ATOM 833 H5 ACE 237 6.464 6.219 5.299 1.00 0.00 +ATOM 834 H6 ACE 237 8.156 5.844 4.861 1.00 0.00 +TER +ATOM 835 N1 ACE 238 37.619 39.558 19.816 1.00 0.00 +ATOM 836 C2 ACE 238 38.032 40.509 19.404 1.00 0.00 +ATOM 837 C3 ACE 238 38.544 41.672 18.737 1.00 0.00 +ATOM 838 H4 ACE 238 37.883 42.046 18.028 1.00 0.00 +ATOM 839 H5 ACE 238 38.692 42.508 19.417 1.00 0.00 +ATOM 840 H6 ACE 238 39.498 41.400 18.268 1.00 0.00 +TER +ATOM 841 N1 ACE 239 18.183 29.955 49.550 1.00 0.00 +ATOM 842 C2 ACE 239 17.687 28.977 49.758 1.00 0.00 +ATOM 843 C3 ACE 239 17.123 27.665 49.902 1.00 0.00 +ATOM 844 H4 ACE 239 17.848 26.923 49.939 1.00 0.00 +ATOM 845 H5 ACE 239 16.585 27.548 50.840 1.00 0.00 +ATOM 846 H6 ACE 239 16.441 27.497 49.059 1.00 0.00 +TER +ATOM 847 N1 ACE 240 12.200 48.968 5.026 1.00 0.00 +ATOM 848 C2 ACE 240 11.653 48.356 4.269 1.00 0.00 +ATOM 849 C3 ACE 240 10.847 47.679 3.293 1.00 0.00 +ATOM 850 H4 ACE 240 10.658 48.267 2.459 1.00 0.00 +ATOM 851 H5 ACE 240 11.343 46.803 2.884 1.00 0.00 +ATOM 852 H6 ACE 240 9.908 47.384 3.778 1.00 0.00 +TER +ATOM 853 N1 ACE 241 25.341 49.352 25.133 1.00 0.00 +ATOM 854 C2 ACE 241 26.282 49.023 25.635 1.00 0.00 +ATOM 855 C3 ACE 241 27.549 48.575 26.141 1.00 0.00 +ATOM 856 H4 ACE 241 28.346 49.105 25.740 1.00 0.00 +ATOM 857 H5 ACE 241 27.646 48.735 27.212 1.00 0.00 +ATOM 858 H6 ACE 241 27.644 47.506 25.914 1.00 0.00 +TER +ATOM 859 N1 ACE 242 3.511 18.434 38.413 1.00 0.00 +ATOM 860 C2 ACE 242 2.908 17.506 38.268 1.00 0.00 +ATOM 861 C3 ACE 242 2.021 16.383 38.157 1.00 0.00 +ATOM 862 H4 ACE 242 1.105 16.640 37.741 1.00 0.00 +ATOM 863 H5 ACE 242 2.404 15.619 37.485 1.00 0.00 +ATOM 864 H6 ACE 242 1.884 15.961 39.161 1.00 0.00 +TER +ATOM 865 N1 ACE 243 14.707 48.768 39.170 1.00 0.00 +ATOM 866 C2 ACE 243 13.725 48.662 38.649 1.00 0.00 +ATOM 867 C3 ACE 243 12.482 48.669 37.932 1.00 0.00 +ATOM 868 H4 ACE 243 12.600 48.937 36.936 1.00 0.00 +ATOM 869 H5 ACE 243 12.028 47.682 37.882 1.00 0.00 +ATOM 870 H6 ACE 243 11.804 49.365 38.441 1.00 0.00 +TER +ATOM 871 N1 ACE 244 16.860 31.066 41.869 1.00 0.00 +ATOM 872 C2 ACE 244 17.716 31.623 42.319 1.00 0.00 +ATOM 873 C3 ACE 244 18.714 32.431 42.961 1.00 0.00 +ATOM 874 H4 ACE 244 18.558 32.516 43.984 1.00 0.00 +ATOM 875 H5 ACE 244 19.708 31.997 42.886 1.00 0.00 +ATOM 876 H6 ACE 244 18.703 33.420 42.486 1.00 0.00 +TER +ATOM 877 N1 ACE 245 2.639 10.949 25.978 1.00 0.00 +ATOM 878 C2 ACE 245 2.232 10.147 25.316 1.00 0.00 +ATOM 879 C3 ACE 245 1.593 9.210 24.438 1.00 0.00 +ATOM 880 H4 ACE 245 1.381 9.619 23.507 1.00 0.00 +ATOM 881 H5 ACE 245 2.230 8.359 24.206 1.00 0.00 +ATOM 882 H6 ACE 245 0.673 8.864 24.925 1.00 0.00 +TER +ATOM 883 N1 ACE 246 34.245 49.613 32.266 1.00 0.00 +ATOM 884 C2 ACE 246 33.274 49.866 31.775 1.00 0.00 +ATOM 885 C3 ACE 246 31.959 50.131 31.267 1.00 0.00 +ATOM 886 H4 ACE 246 31.378 50.675 31.933 1.00 0.00 +ATOM 887 H5 ACE 246 31.978 50.752 30.374 1.00 0.00 +ATOM 888 H6 ACE 246 31.485 49.168 31.040 1.00 0.00 +TER +ATOM 889 N1 ACE 247 43.080 14.345 45.909 1.00 0.00 +ATOM 890 C2 ACE 247 42.952 14.277 44.802 1.00 0.00 +ATOM 891 C3 ACE 247 42.653 14.124 43.406 1.00 0.00 +ATOM 892 H4 ACE 247 41.739 14.544 43.148 1.00 0.00 +ATOM 893 H5 ACE 247 43.365 14.646 42.772 1.00 0.00 +ATOM 894 H6 ACE 247 42.664 13.052 43.175 1.00 0.00 +TER +ATOM 895 N1 ACE 248 6.635 29.639 19.669 1.00 0.00 +ATOM 896 C2 ACE 248 6.608 28.970 18.776 1.00 0.00 +ATOM 897 C3 ACE 248 6.518 28.228 17.551 1.00 0.00 +ATOM 898 H4 ACE 248 7.019 28.692 16.768 1.00 0.00 +ATOM 899 H5 ACE 248 6.996 27.254 17.621 1.00 0.00 +ATOM 900 H6 ACE 248 5.455 28.104 17.309 1.00 0.00 +TER +ATOM 901 N1 ACE 249 1.075 32.223 50.244 1.00 0.00 +ATOM 902 C2 ACE 249 1.712 33.092 49.953 1.00 0.00 +ATOM 903 C3 ACE 249 2.436 34.230 49.463 1.00 0.00 +ATOM 904 H4 ACE 249 1.833 35.068 49.356 1.00 0.00 +ATOM 905 H5 ACE 249 3.210 34.556 50.153 1.00 0.00 +ATOM 906 H6 ACE 249 2.887 33.955 48.501 1.00 0.00 +TER +ATOM 907 N1 ACE 250 16.059 53.774 45.009 1.00 0.00 +ATOM 908 C2 ACE 250 16.925 53.083 44.876 1.00 0.00 +ATOM 909 C3 ACE 250 18.015 52.150 44.848 1.00 0.00 +ATOM 910 H4 ACE 250 17.722 51.190 45.112 1.00 0.00 +ATOM 911 H5 ACE 250 18.429 52.028 43.850 1.00 0.00 +ATOM 912 H6 ACE 250 18.791 52.517 45.531 1.00 0.00 +TER +ATOM 913 N1 ACE 251 16.506 49.547 34.038 1.00 0.00 +ATOM 914 C2 ACE 251 16.178 50.418 34.654 1.00 0.00 +ATOM 915 C3 ACE 251 15.903 51.554 35.487 1.00 0.00 +ATOM 916 H4 ACE 251 16.484 52.378 35.240 1.00 0.00 +ATOM 917 H5 ACE 251 14.883 51.914 35.371 1.00 0.00 +ATOM 918 H6 ACE 251 16.077 51.259 36.529 1.00 0.00 +TER +ATOM 919 N1 ACE 252 6.006 26.028 15.416 1.00 0.00 +ATOM 920 C2 ACE 252 5.095 25.551 14.981 1.00 0.00 +ATOM 921 C3 ACE 252 3.892 25.074 14.362 1.00 0.00 +ATOM 922 H4 ACE 252 3.862 25.274 13.344 1.00 0.00 +ATOM 923 H5 ACE 252 3.801 23.991 14.415 1.00 0.00 +ATOM 924 H6 ACE 252 3.041 25.544 14.872 1.00 0.00 +TER +ATOM 925 N1 ACE 253 36.127 46.655 29.880 1.00 0.00 +ATOM 926 C2 ACE 253 36.128 45.552 29.704 1.00 0.00 +ATOM 927 C3 ACE 253 36.232 44.126 29.588 1.00 0.00 +ATOM 928 H4 ACE 253 36.079 43.641 30.494 1.00 0.00 +ATOM 929 H5 ACE 253 35.468 43.707 28.939 1.00 0.00 +ATOM 930 H6 ACE 253 37.228 43.892 29.190 1.00 0.00 +TER +ATOM 931 N1 ACE 254 13.552 6.232 0.146 1.00 0.00 +ATOM 932 C2 ACE 254 13.286 7.006 0.904 1.00 0.00 +ATOM 933 C3 ACE 254 13.090 8.043 1.878 1.00 0.00 +ATOM 934 H4 ACE 254 13.432 8.966 1.549 1.00 0.00 +ATOM 935 H5 ACE 254 12.037 8.218 2.089 1.00 0.00 +ATOM 936 H6 ACE 254 13.609 7.745 2.797 1.00 0.00 +TER +ATOM 937 N1 ACE 255 20.152 32.819 52.579 1.00 0.00 +ATOM 938 C2 ACE 255 19.390 33.518 52.158 1.00 0.00 +ATOM 939 C3 ACE 255 18.428 34.343 51.484 1.00 0.00 +ATOM 940 H4 ACE 255 17.681 33.788 51.024 1.00 0.00 +ATOM 941 H5 ACE 255 17.884 34.988 52.170 1.00 0.00 +ATOM 942 H6 ACE 255 18.964 34.953 50.746 1.00 0.00 +TER +ATOM 943 N1 ACE 256 21.085 35.010 16.151 1.00 0.00 +ATOM 944 C2 ACE 256 21.726 35.363 15.307 1.00 0.00 +ATOM 945 C3 ACE 256 22.482 35.711 14.138 1.00 0.00 +ATOM 946 H4 ACE 256 21.876 35.918 13.321 1.00 0.00 +ATOM 947 H5 ACE 256 23.054 36.625 14.273 1.00 0.00 +ATOM 948 H6 ACE 256 23.159 34.877 13.914 1.00 0.00 +TER +ATOM 949 N1 ACE 257 8.667 18.053 20.288 1.00 0.00 +ATOM 950 C2 ACE 257 7.701 18.235 20.817 1.00 0.00 +ATOM 951 C3 ACE 257 6.402 18.356 21.416 1.00 0.00 +ATOM 952 H4 ACE 257 6.069 17.461 21.825 1.00 0.00 +ATOM 953 H5 ACE 257 6.398 19.042 22.259 1.00 0.00 +ATOM 954 H6 ACE 257 5.707 18.709 20.645 1.00 0.00 +TER +ATOM 955 N1 ACE 258 23.377 26.868 35.778 1.00 0.00 +ATOM 956 C2 ACE 258 22.262 26.817 35.743 1.00 0.00 +ATOM 957 C3 ACE 258 20.833 26.744 35.851 1.00 0.00 +ATOM 958 H4 ACE 258 20.444 27.480 36.471 1.00 0.00 +ATOM 959 H5 ACE 258 20.337 26.919 34.900 1.00 0.00 +ATOM 960 H6 ACE 258 20.574 25.747 36.229 1.00 0.00 +TER +ATOM 961 N1 ACE 259 21.221 33.737 34.933 1.00 0.00 +ATOM 962 C2 ACE 259 20.983 33.461 33.878 1.00 0.00 +ATOM 963 C3 ACE 259 20.623 33.246 32.506 1.00 0.00 +ATOM 964 H4 ACE 259 21.035 33.958 31.871 1.00 0.00 +ATOM 965 H5 ACE 259 21.006 32.305 32.120 1.00 0.00 +ATOM 966 H6 ACE 259 19.528 33.258 32.438 1.00 0.00 +TER +ATOM 967 N1 ACE 260 52.091 51.808 48.629 1.00 0.00 +ATOM 968 C2 ACE 260 51.471 50.924 48.344 1.00 0.00 +ATOM 969 C3 ACE 260 50.599 49.881 47.884 1.00 0.00 +ATOM 970 H4 ACE 260 50.602 49.788 46.850 1.00 0.00 +ATOM 971 H5 ACE 260 50.909 48.899 48.233 1.00 0.00 +ATOM 972 H6 ACE 260 49.587 50.102 48.248 1.00 0.00 +TER +ATOM 973 N1 ACE 261 47.030 3.433 26.778 1.00 0.00 +ATOM 974 C2 ACE 261 46.670 4.078 27.615 1.00 0.00 +ATOM 975 C3 ACE 261 46.136 4.785 28.745 1.00 0.00 +ATOM 976 H4 ACE 261 46.371 4.327 29.647 1.00 0.00 +ATOM 977 H5 ACE 261 46.557 5.782 28.845 1.00 0.00 +ATOM 978 H6 ACE 261 45.048 4.850 28.618 1.00 0.00 +TER +ATOM 979 N1 ACE 262 35.741 21.474 36.835 1.00 0.00 +ATOM 980 C2 ACE 262 35.519 22.505 36.471 1.00 0.00 +ATOM 981 C3 ACE 262 35.334 23.881 36.106 1.00 0.00 +ATOM 982 H4 ACE 262 36.228 24.350 35.860 1.00 0.00 +ATOM 983 H5 ACE 262 34.729 23.992 35.209 1.00 0.00 +ATOM 984 H6 ACE 262 34.850 24.392 36.947 1.00 0.00 +TER +ATOM 985 N1 ACE 263 42.808 49.662 27.497 1.00 0.00 +ATOM 986 C2 ACE 263 41.850 50.169 27.763 1.00 0.00 +ATOM 987 C3 ACE 263 40.635 50.763 28.244 1.00 0.00 +ATOM 988 H4 ACE 263 40.785 51.338 29.096 1.00 0.00 +ATOM 989 H5 ACE 263 40.207 51.464 27.532 1.00 0.00 +ATOM 990 H6 ACE 263 39.921 49.954 28.446 1.00 0.00 +TER +ATOM 991 N1 ACE 264 47.467 25.740 21.690 1.00 0.00 +ATOM 992 C2 ACE 264 46.920 26.629 21.294 1.00 0.00 +ATOM 993 C3 ACE 264 46.293 27.854 20.887 1.00 0.00 +ATOM 994 H4 ACE 264 46.983 28.592 20.646 1.00 0.00 +ATOM 995 H5 ACE 264 45.712 27.738 19.975 1.00 0.00 +ATOM 996 H6 ACE 264 45.642 28.187 21.704 1.00 0.00 +TER +ATOM 997 N1 ACE 265 13.818 31.624 34.687 1.00 0.00 +ATOM 998 C2 ACE 265 14.881 31.354 34.475 1.00 0.00 +ATOM 999 C3 ACE 265 16.280 31.153 34.228 1.00 0.00 +ATOM 1000 H4 ACE 265 16.873 31.482 35.014 1.00 0.00 +ATOM 1001 H5 ACE 265 16.536 30.100 34.135 1.00 0.00 +ATOM 1002 H6 ACE 265 16.539 31.682 33.302 1.00 0.00 +TER +ATOM 1003 N1 ACE 266 17.953 21.822 33.826 1.00 0.00 +ATOM 1004 C2 ACE 266 18.827 22.484 34.038 1.00 0.00 +ATOM 1005 C3 ACE 266 19.855 23.423 34.388 1.00 0.00 +ATOM 1006 H4 ACE 266 19.914 23.583 35.412 1.00 0.00 +ATOM 1007 H5 ACE 266 20.848 23.066 34.125 1.00 0.00 +ATOM 1008 H6 ACE 266 19.646 24.363 33.862 1.00 0.00 +TER +ATOM 1009 N1 ACE 267 38.181 41.556 50.115 1.00 0.00 +ATOM 1010 C2 ACE 267 39.039 40.894 50.384 1.00 0.00 +ATOM 1011 C3 ACE 267 40.196 40.161 50.811 1.00 0.00 +ATOM 1012 H4 ACE 267 40.299 40.148 51.844 1.00 0.00 +ATOM 1013 H5 ACE 267 40.140 39.108 50.545 1.00 0.00 +ATOM 1014 H6 ACE 267 41.077 40.616 50.341 1.00 0.00 +TER +ATOM 1015 N1 ACE 268 27.895 16.595 12.058 1.00 0.00 +ATOM 1016 C2 ACE 268 28.128 15.656 12.616 1.00 0.00 +ATOM 1017 C3 ACE 268 28.545 14.524 13.394 1.00 0.00 +ATOM 1018 H4 ACE 268 28.636 14.749 14.404 1.00 0.00 +ATOM 1019 H5 ACE 268 27.816 13.718 13.374 1.00 0.00 +ATOM 1020 H6 ACE 268 29.502 14.171 12.990 1.00 0.00 +TER +ATOM 1021 N1 ACE 269 36.337 30.684 31.738 1.00 0.00 +ATOM 1022 C2 ACE 269 36.640 29.650 32.030 1.00 0.00 +ATOM 1023 C3 ACE 269 37.158 28.383 32.460 1.00 0.00 +ATOM 1024 H4 ACE 269 37.417 28.380 33.466 1.00 0.00 +ATOM 1025 H5 ACE 269 36.421 27.587 32.383 1.00 0.00 +ATOM 1026 H6 ACE 269 38.029 28.145 31.838 1.00 0.00 +TER +ATOM 1027 N1 ACE 270 28.786 40.730 48.477 1.00 0.00 +ATOM 1028 C2 ACE 270 27.716 41.031 48.377 1.00 0.00 +ATOM 1029 C3 ACE 270 26.308 41.308 48.349 1.00 0.00 +ATOM 1030 H4 ACE 270 25.920 41.489 49.295 1.00 0.00 +ATOM 1031 H5 ACE 270 26.077 42.217 47.798 1.00 0.00 +ATOM 1032 H6 ACE 270 25.804 40.452 47.883 1.00 0.00 +TER +ATOM 1033 N1 ACE 271 0.465 16.778 23.056 1.00 0.00 +ATOM 1034 C2 ACE 271 1.352 16.862 23.729 1.00 0.00 +ATOM 1035 C3 ACE 271 2.434 17.104 24.640 1.00 0.00 +ATOM 1036 H4 ACE 271 2.105 17.290 25.607 1.00 0.00 +ATOM 1037 H5 ACE 271 3.082 16.238 24.751 1.00 0.00 +ATOM 1038 H6 ACE 271 3.012 17.955 24.260 1.00 0.00 +TER +ATOM 1039 N1 ACE 272 42.075 29.545 7.069 1.00 0.00 +ATOM 1040 C2 ACE 272 42.521 28.651 6.571 1.00 0.00 +ATOM 1041 C3 ACE 272 43.067 27.573 5.798 1.00 0.00 +ATOM 1042 H4 ACE 272 43.818 27.887 5.153 1.00 0.00 +ATOM 1043 H5 ACE 272 43.557 26.826 6.418 1.00 0.00 +ATOM 1044 H6 ACE 272 42.246 27.110 5.237 1.00 0.00 +TER +ATOM 1045 N1 ACE 273 10.613 11.741 11.247 1.00 0.00 +ATOM 1046 C2 ACE 273 9.759 11.107 11.585 1.00 0.00 +ATOM 1047 C3 ACE 273 8.755 10.236 12.127 1.00 0.00 +ATOM 1048 H4 ACE 273 8.619 10.372 13.147 1.00 0.00 +ATOM 1049 H5 ACE 273 7.770 10.429 11.708 1.00 0.00 +ATOM 1050 H6 ACE 273 9.054 9.202 11.913 1.00 0.00 +TER +ATOM 1051 N1 ACE 274 16.837 17.188 1.842 1.00 0.00 +ATOM 1052 C2 ACE 274 16.776 18.299 1.934 1.00 0.00 +ATOM 1053 C3 ACE 274 16.584 19.704 2.152 1.00 0.00 +ATOM 1054 H4 ACE 274 16.627 19.960 3.157 1.00 0.00 +ATOM 1055 H5 ACE 274 17.371 20.304 1.700 1.00 0.00 +ATOM 1056 H6 ACE 274 15.612 19.982 1.725 1.00 0.00 +TER +ATOM 1057 N1 ACE 275 44.080 52.747 40.994 1.00 0.00 +ATOM 1058 C2 ACE 275 43.646 51.801 41.397 1.00 0.00 +ATOM 1059 C3 ACE 275 43.125 50.635 42.053 1.00 0.00 +ATOM 1060 H4 ACE 275 42.438 50.871 42.795 1.00 0.00 +ATOM 1061 H5 ACE 275 42.565 49.995 41.376 1.00 0.00 +ATOM 1062 H6 ACE 275 43.972 50.080 42.476 1.00 0.00 +TER +ATOM 1063 N1 ACE 276 4.667 9.154 8.336 1.00 0.00 +ATOM 1064 C2 ACE 276 4.469 10.205 8.014 1.00 0.00 +ATOM 1065 C3 ACE 276 4.335 11.595 7.682 1.00 0.00 +ATOM 1066 H4 ACE 276 5.206 11.992 7.280 1.00 0.00 +ATOM 1067 H5 ACE 276 3.591 11.765 6.907 1.00 0.00 +ATOM 1068 H6 ACE 276 4.052 12.134 8.595 1.00 0.00 +TER +ATOM 1069 N1 ACE 277 43.982 9.604 49.955 1.00 0.00 +ATOM 1070 C2 ACE 277 43.863 8.562 50.339 1.00 0.00 +ATOM 1071 C3 ACE 277 43.562 7.239 50.805 1.00 0.00 +ATOM 1072 H4 ACE 277 43.042 6.679 50.102 1.00 0.00 +ATOM 1073 H5 ACE 277 44.458 6.651 50.991 1.00 0.00 +ATOM 1074 H6 ACE 277 42.979 7.331 51.730 1.00 0.00 +TER +ATOM 1075 N1 ACE 278 45.910 20.849 17.989 1.00 0.00 +ATOM 1076 C2 ACE 278 46.012 20.151 17.124 1.00 0.00 +ATOM 1077 C3 ACE 278 45.992 19.241 16.015 1.00 0.00 +ATOM 1078 H4 ACE 278 45.370 19.563 15.248 1.00 0.00 +ATOM 1079 H5 ACE 278 46.965 19.150 15.537 1.00 0.00 +ATOM 1080 H6 ACE 278 45.668 18.261 16.388 1.00 0.00 +TER +ATOM 1081 N1 ACE 279 25.819 40.652 43.650 1.00 0.00 +ATOM 1082 C2 ACE 279 24.839 40.826 43.144 1.00 0.00 +ATOM 1083 C3 ACE 279 23.659 41.111 42.378 1.00 0.00 +ATOM 1084 H4 ACE 279 23.696 40.700 41.425 1.00 0.00 +ATOM 1085 H5 ACE 279 22.767 40.669 42.815 1.00 0.00 +ATOM 1086 H6 ACE 279 23.547 42.201 42.324 1.00 0.00 +TER +ATOM 1087 N1 ACE 280 9.614 44.905 31.919 1.00 0.00 +ATOM 1088 C2 ACE 280 9.551 45.751 31.193 1.00 0.00 +ATOM 1089 C3 ACE 280 9.343 46.772 30.207 1.00 0.00 +ATOM 1090 H4 ACE 280 8.398 47.198 30.269 1.00 0.00 +ATOM 1091 H5 ACE 280 10.015 47.617 30.338 1.00 0.00 +ATOM 1092 H6 ACE 280 9.498 46.323 29.218 1.00 0.00 +TER +ATOM 1093 N1 ACE 281 11.771 30.033 20.680 1.00 0.00 +ATOM 1094 C2 ACE 281 11.729 30.093 21.794 1.00 0.00 +ATOM 1095 C3 ACE 281 11.524 30.181 23.212 1.00 0.00 +ATOM 1096 H4 ACE 281 10.854 29.469 23.561 1.00 0.00 +ATOM 1097 H5 ACE 281 12.432 29.977 23.774 1.00 0.00 +ATOM 1098 H6 ACE 281 11.164 31.192 23.438 1.00 0.00 +TER +ATOM 1099 N1 ACE 282 33.022 13.315 23.666 1.00 0.00 +ATOM 1100 C2 ACE 282 33.905 13.256 22.986 1.00 0.00 +ATOM 1101 C3 ACE 282 34.957 13.087 22.025 1.00 0.00 +ATOM 1102 H4 ACE 282 34.652 13.310 21.058 1.00 0.00 +ATOM 1103 H5 ACE 282 35.788 13.767 22.197 1.00 0.00 +ATOM 1104 H6 ACE 282 35.307 12.049 22.088 1.00 0.00 +TER +ATOM 1105 N1 ACE 283 30.232 53.947 52.378 1.00 0.00 +ATOM 1106 C2 ACE 283 29.574 53.544 51.571 1.00 0.00 +ATOM 1107 C3 ACE 283 28.625 53.129 50.577 1.00 0.00 +ATOM 1108 H4 ACE 283 28.301 53.917 49.984 1.00 0.00 +ATOM 1109 H5 ACE 283 29.052 52.428 49.865 1.00 0.00 +ATOM 1110 H6 ACE 283 27.777 52.664 51.095 1.00 0.00 +TER +ATOM 1111 N1 ACE 284 46.999 21.043 21.670 1.00 0.00 +ATOM 1112 C2 ACE 284 47.655 20.358 21.080 1.00 0.00 +ATOM 1113 C3 ACE 284 48.371 19.408 20.278 1.00 0.00 +ATOM 1114 H4 ACE 284 48.034 19.384 19.296 1.00 0.00 +ATOM 1115 H5 ACE 284 49.425 19.659 20.183 1.00 0.00 +ATOM 1116 H6 ACE 284 48.263 18.422 20.746 1.00 0.00 +TER +ATOM 1117 N1 ACE 285 43.854 7.569 13.503 1.00 0.00 +ATOM 1118 C2 ACE 285 44.946 7.343 13.464 1.00 0.00 +ATOM 1119 C3 ACE 285 46.373 7.192 13.470 1.00 0.00 +ATOM 1120 H4 ACE 285 46.789 7.386 14.402 1.00 0.00 +ATOM 1121 H5 ACE 285 46.682 6.172 13.258 1.00 0.00 +ATOM 1122 H6 ACE 285 46.788 7.871 12.715 1.00 0.00 +TER +ATOM 1123 N1 ACE 286 13.505 28.491 15.421 1.00 0.00 +ATOM 1124 C2 ACE 286 13.034 28.980 16.307 1.00 0.00 +ATOM 1125 C3 ACE 286 12.298 29.606 17.369 1.00 0.00 +ATOM 1126 H4 ACE 286 11.466 29.053 17.654 1.00 0.00 +ATOM 1127 H5 ACE 286 12.880 29.687 18.284 1.00 0.00 +ATOM 1128 H6 ACE 286 11.998 30.605 17.028 1.00 0.00 +TER +ATOM 1129 N1 ACE 287 51.577 12.793 32.740 1.00 0.00 +ATOM 1130 C2 ACE 287 51.867 13.313 31.796 1.00 0.00 +ATOM 1131 C3 ACE 287 52.328 13.862 30.552 1.00 0.00 +ATOM 1132 H4 ACE 287 52.174 13.217 29.753 1.00 0.00 +ATOM 1133 H5 ACE 287 51.782 14.759 30.268 1.00 0.00 +ATOM 1134 H6 ACE 287 53.395 14.094 30.660 1.00 0.00 +TER +ATOM 1135 N1 ACE 288 7.497 37.174 0.595 1.00 0.00 +ATOM 1136 C2 ACE 288 7.062 37.841 1.378 1.00 0.00 +ATOM 1137 C3 ACE 288 6.416 38.757 2.274 1.00 0.00 +ATOM 1138 H4 ACE 288 5.381 38.670 2.253 1.00 0.00 +ATOM 1139 H5 ACE 288 6.669 38.566 3.314 1.00 0.00 +ATOM 1140 H6 ACE 288 6.722 39.773 1.997 1.00 0.00 +TER +ATOM 1141 N1 ACE 289 34.237 18.430 38.517 1.00 0.00 +ATOM 1142 C2 ACE 289 34.370 17.796 37.608 1.00 0.00 +ATOM 1143 C3 ACE 289 34.582 17.108 36.366 1.00 0.00 +ATOM 1144 H4 ACE 289 35.527 17.280 35.973 1.00 0.00 +ATOM 1145 H5 ACE 289 34.542 16.027 36.480 1.00 0.00 +ATOM 1146 H6 ACE 289 33.807 17.437 35.663 1.00 0.00 +TER +ATOM 1147 N1 ACE 290 29.606 40.279 38.808 1.00 0.00 +ATOM 1148 C2 ACE 290 29.343 41.279 39.229 1.00 0.00 +ATOM 1149 C3 ACE 290 29.047 42.623 39.636 1.00 0.00 +ATOM 1150 H4 ACE 290 28.399 43.103 38.981 1.00 0.00 +ATOM 1151 H5 ACE 290 28.524 42.661 40.589 1.00 0.00 +ATOM 1152 H6 ACE 290 29.995 43.170 39.710 1.00 0.00 +TER +ATOM 1153 N1 ACE 291 14.654 44.826 22.143 1.00 0.00 +ATOM 1154 C2 ACE 291 15.087 44.036 21.483 1.00 0.00 +ATOM 1155 C3 ACE 291 15.501 42.978 20.607 1.00 0.00 +ATOM 1156 H4 ACE 291 15.056 43.042 19.670 1.00 0.00 +ATOM 1157 H5 ACE 291 16.566 43.014 20.390 1.00 0.00 +ATOM 1158 H6 ACE 291 15.250 42.024 21.088 1.00 0.00 +TER +ATOM 1159 N1 ACE 292 9.249 13.861 45.669 1.00 0.00 +ATOM 1160 C2 ACE 292 9.637 14.907 45.725 1.00 0.00 +ATOM 1161 C3 ACE 292 9.999 16.295 45.747 1.00 0.00 +ATOM 1162 H4 ACE 292 9.341 16.868 46.310 1.00 0.00 +ATOM 1163 H5 ACE 292 10.961 16.464 46.225 1.00 0.00 +ATOM 1164 H6 ACE 292 10.030 16.652 44.710 1.00 0.00 +TER +ATOM 1165 N1 ACE 293 2.513 43.356 4.722 1.00 0.00 +ATOM 1166 C2 ACE 293 2.346 42.962 5.753 1.00 0.00 +ATOM 1167 C3 ACE 293 2.118 42.599 7.123 1.00 0.00 +ATOM 1168 H4 ACE 293 1.242 43.008 7.501 1.00 0.00 +ATOM 1169 H5 ACE 293 1.978 41.528 7.249 1.00 0.00 +ATOM 1170 H6 ACE 293 2.983 42.933 7.709 1.00 0.00 +TER +ATOM 1171 N1 ACE 294 39.547 33.793 17.447 1.00 0.00 +ATOM 1172 C2 ACE 294 39.827 33.891 16.370 1.00 0.00 +ATOM 1173 C3 ACE 294 40.329 34.029 15.033 1.00 0.00 +ATOM 1174 H4 ACE 294 41.067 33.332 14.813 1.00 0.00 +ATOM 1175 H5 ACE 294 39.565 33.841 14.283 1.00 0.00 +ATOM 1176 H6 ACE 294 40.718 35.049 14.922 1.00 0.00 +TER +ATOM 1177 N1 ACE 295 39.918 37.786 38.110 1.00 0.00 +ATOM 1178 C2 ACE 295 39.257 38.498 37.560 1.00 0.00 +ATOM 1179 C3 ACE 295 38.534 39.489 36.815 1.00 0.00 +ATOM 1180 H4 ACE 295 38.885 39.588 35.842 1.00 0.00 +ATOM 1181 H5 ACE 295 37.487 39.226 36.685 1.00 0.00 +ATOM 1182 H6 ACE 295 38.616 40.441 37.353 1.00 0.00 +TER +ATOM 1183 N1 ACE 296 21.707 28.374 40.548 1.00 0.00 +ATOM 1184 C2 ACE 296 21.026 27.630 40.071 1.00 0.00 +ATOM 1185 C3 ACE 296 20.154 26.760 39.334 1.00 0.00 +ATOM 1186 H4 ACE 296 20.566 26.459 38.429 1.00 0.00 +ATOM 1187 H5 ACE 296 19.967 25.824 39.855 1.00 0.00 +ATOM 1188 H6 ACE 296 19.208 27.290 39.169 1.00 0.00 +TER +ATOM 1189 N1 ACE 297 45.157 9.001 43.831 1.00 0.00 +ATOM 1190 C2 ACE 297 44.324 8.913 43.093 1.00 0.00 +ATOM 1191 C3 ACE 297 43.194 8.695 42.236 1.00 0.00 +ATOM 1192 H4 ACE 297 42.290 8.804 42.736 1.00 0.00 +ATOM 1193 H5 ACE 297 43.135 9.428 41.435 1.00 0.00 +ATOM 1194 H6 ACE 297 43.281 7.687 41.813 1.00 0.00 +TER +ATOM 1195 N1 ACE 298 46.616 43.269 7.946 1.00 0.00 +ATOM 1196 C2 ACE 298 47.022 42.422 7.344 1.00 0.00 +ATOM 1197 C3 ACE 298 47.418 41.342 6.486 1.00 0.00 +ATOM 1198 H4 ACE 298 47.401 41.605 5.482 1.00 0.00 +ATOM 1199 H5 ACE 298 48.448 41.036 6.654 1.00 0.00 +ATOM 1200 H6 ACE 298 46.744 40.497 6.674 1.00 0.00 +TER +ATOM 1201 N1 ACE 299 37.401 44.296 32.591 1.00 0.00 +ATOM 1202 C2 ACE 299 36.884 44.392 33.576 1.00 0.00 +ATOM 1203 C3 ACE 299 36.283 44.383 34.879 1.00 0.00 +ATOM 1204 H4 ACE 299 36.983 44.273 35.638 1.00 0.00 +ATOM 1205 H5 ACE 299 35.794 45.325 35.115 1.00 0.00 +ATOM 1206 H6 ACE 299 35.551 43.566 34.908 1.00 0.00 +TER +ATOM 1207 N1 ACE 300 4.017 4.886 17.566 1.00 0.00 +ATOM 1208 C2 ACE 300 4.824 4.809 16.799 1.00 0.00 +ATOM 1209 C3 ACE 300 5.832 4.560 15.808 1.00 0.00 +ATOM 1210 H4 ACE 300 5.454 4.076 14.970 1.00 0.00 +ATOM 1211 H5 ACE 300 6.253 5.479 15.406 1.00 0.00 +ATOM 1212 H6 ACE 300 6.624 3.961 16.274 1.00 0.00 +TER +ATOM 1213 N1 ACE 301 43.618 49.667 11.444 1.00 0.00 +ATOM 1214 C2 ACE 301 42.656 49.347 10.976 1.00 0.00 +ATOM 1215 C3 ACE 301 41.402 49.082 10.330 1.00 0.00 +ATOM 1216 H4 ACE 301 41.391 49.392 9.340 1.00 0.00 +ATOM 1217 H5 ACE 301 41.186 48.018 10.269 1.00 0.00 +ATOM 1218 H6 ACE 301 40.614 49.589 10.901 1.00 0.00 +TER +ATOM 1219 N1 ACE 302 34.435 42.705 38.644 1.00 0.00 +ATOM 1220 C2 ACE 302 33.602 42.655 37.903 1.00 0.00 +ATOM 1221 C3 ACE 302 32.511 42.448 36.994 1.00 0.00 +ATOM 1222 H4 ACE 302 31.657 42.098 37.471 1.00 0.00 +ATOM 1223 H5 ACE 302 32.183 43.372 36.524 1.00 0.00 +ATOM 1224 H6 ACE 302 32.842 41.737 36.226 1.00 0.00 +TER +ATOM 1225 N1 ACE 303 18.185 2.367 23.888 1.00 0.00 +ATOM 1226 C2 ACE 303 17.476 3.002 23.304 1.00 0.00 +ATOM 1227 C3 ACE 303 16.464 3.704 22.567 1.00 0.00 +ATOM 1228 H4 ACE 303 15.569 3.774 23.088 1.00 0.00 +ATOM 1229 H5 ACE 303 16.734 4.741 22.379 1.00 0.00 +ATOM 1230 H6 ACE 303 16.316 3.180 21.615 1.00 0.00 +TER +ATOM 1231 N1 ACE 304 16.514 51.944 32.598 1.00 0.00 +ATOM 1232 C2 ACE 304 17.491 52.301 33.003 1.00 0.00 +ATOM 1233 C3 ACE 304 18.670 52.876 33.585 1.00 0.00 +ATOM 1234 H4 ACE 304 18.572 53.033 34.606 1.00 0.00 +ATOM 1235 H5 ACE 304 19.533 52.219 33.505 1.00 0.00 +ATOM 1236 H6 ACE 304 18.874 53.823 33.068 1.00 0.00 +TER +ATOM 1237 N1 ACE 305 27.186 23.523 12.440 1.00 0.00 +ATOM 1238 C2 ACE 305 28.116 24.003 12.052 1.00 0.00 +ATOM 1239 C3 ACE 305 29.357 24.482 11.514 1.00 0.00 +ATOM 1240 H4 ACE 305 29.504 24.184 10.530 1.00 0.00 +ATOM 1241 H5 ACE 305 29.394 25.567 11.462 1.00 0.00 +ATOM 1242 H6 ACE 305 30.168 24.111 12.153 1.00 0.00 +TER +ATOM 1243 N1 ACE 306 30.628 14.176 50.697 1.00 0.00 +ATOM 1244 C2 ACE 306 30.263 15.093 51.218 1.00 0.00 +ATOM 1245 C3 ACE 306 29.900 16.349 51.811 1.00 0.00 +ATOM 1246 H4 ACE 306 29.695 17.079 51.102 1.00 0.00 +ATOM 1247 H5 ACE 306 28.979 16.283 52.387 1.00 0.00 +ATOM 1248 H6 ACE 306 30.724 16.665 52.462 1.00 0.00 +TER +ATOM 1249 N1 ACE 307 30.275 38.355 32.505 1.00 0.00 +ATOM 1250 C2 ACE 307 29.699 37.399 32.496 1.00 0.00 +ATOM 1251 C3 ACE 307 29.048 36.126 32.369 1.00 0.00 +ATOM 1252 H4 ACE 307 29.714 35.332 32.428 1.00 0.00 +ATOM 1253 H5 ACE 307 28.349 35.937 33.180 1.00 0.00 +ATOM 1254 H6 ACE 307 28.516 36.113 31.409 1.00 0.00 +TER +ATOM 1255 N1 ACE 308 42.813 26.749 13.579 1.00 0.00 +ATOM 1256 C2 ACE 308 42.143 27.483 14.087 1.00 0.00 +ATOM 1257 C3 ACE 308 41.295 28.341 14.865 1.00 0.00 +ATOM 1258 H4 ACE 308 41.744 28.650 15.748 1.00 0.00 +ATOM 1259 H5 ACE 308 41.068 29.273 14.352 1.00 0.00 +ATOM 1260 H6 ACE 308 40.366 27.796 15.075 1.00 0.00 +TER +ATOM 1261 N1 ACE 309 47.961 10.454 44.568 1.00 0.00 +ATOM 1262 C2 ACE 309 47.937 11.569 44.543 1.00 0.00 +ATOM 1263 C3 ACE 309 48.024 12.996 44.414 1.00 0.00 +ATOM 1264 H4 ACE 309 47.985 13.309 43.425 1.00 0.00 +ATOM 1265 H5 ACE 309 47.183 13.505 44.878 1.00 0.00 +ATOM 1266 H6 ACE 309 48.961 13.321 44.884 1.00 0.00 +TER +ATOM 1267 N1 ACE 310 38.626 36.883 48.108 1.00 0.00 +ATOM 1268 C2 ACE 310 39.634 36.888 47.629 1.00 0.00 +ATOM 1269 C3 ACE 310 40.944 36.750 47.058 1.00 0.00 +ATOM 1270 H4 ACE 310 41.007 35.949 46.400 1.00 0.00 +ATOM 1271 H5 ACE 310 41.222 37.606 46.449 1.00 0.00 +ATOM 1272 H6 ACE 310 41.660 36.629 47.880 1.00 0.00 +TER +ATOM 1273 N1 ACE 311 25.863 35.608 34.389 1.00 0.00 +ATOM 1274 C2 ACE 311 25.190 34.798 34.018 1.00 0.00 +ATOM 1275 C3 ACE 311 24.238 33.867 33.483 1.00 0.00 +ATOM 1276 H4 ACE 311 24.079 34.002 32.466 1.00 0.00 +ATOM 1277 H5 ACE 311 24.580 32.837 33.556 1.00 0.00 +ATOM 1278 H6 ACE 311 23.299 33.987 34.039 1.00 0.00 +TER +ATOM 1279 N1 ACE 312 49.144 40.631 44.096 1.00 0.00 +ATOM 1280 C2 ACE 312 49.685 41.300 44.807 1.00 0.00 +ATOM 1281 C3 ACE 312 50.508 42.089 45.679 1.00 0.00 +ATOM 1282 H4 ACE 312 51.294 42.546 45.178 1.00 0.00 +ATOM 1283 H5 ACE 312 49.964 42.921 46.119 1.00 0.00 +ATOM 1284 H6 ACE 312 50.887 41.431 46.471 1.00 0.00 +TER +ATOM 1285 N1 ACE 313 30.220 3.323 41.621 1.00 0.00 +ATOM 1286 C2 ACE 313 29.364 2.731 41.216 1.00 0.00 +ATOM 1287 C3 ACE 313 28.234 2.090 40.607 1.00 0.00 +ATOM 1288 H4 ACE 313 28.295 2.078 39.571 1.00 0.00 +ATOM 1289 H5 ACE 313 28.162 1.038 40.873 1.00 0.00 +ATOM 1290 H6 ACE 313 27.330 2.619 40.934 1.00 0.00 +TER +ATOM 1291 N1 ACE 314 41.671 14.888 23.110 1.00 0.00 +ATOM 1292 C2 ACE 314 41.096 13.953 22.902 1.00 0.00 +ATOM 1293 C3 ACE 314 40.439 12.687 22.745 1.00 0.00 +ATOM 1294 H4 ACE 314 40.035 12.337 23.635 1.00 0.00 +ATOM 1295 H5 ACE 314 39.582 12.746 22.078 1.00 0.00 +ATOM 1296 H6 ACE 314 41.172 11.974 22.347 1.00 0.00 +TER +ATOM 1297 N1 ACE 315 39.334 39.544 12.848 1.00 0.00 +ATOM 1298 C2 ACE 315 39.075 40.472 13.413 1.00 0.00 +ATOM 1299 C3 ACE 315 38.640 41.692 14.031 1.00 0.00 +ATOM 1300 H4 ACE 315 37.616 41.707 14.201 1.00 0.00 +ATOM 1301 H5 ACE 315 39.068 41.829 15.021 1.00 0.00 +ATOM 1302 H6 ACE 315 38.934 42.524 13.380 1.00 0.00 +TER +ATOM 1303 N1 ACE 316 13.500 49.143 27.042 1.00 0.00 +ATOM 1304 C2 ACE 316 14.352 49.607 26.491 1.00 0.00 +ATOM 1305 C3 ACE 316 15.517 50.070 25.792 1.00 0.00 +ATOM 1306 H4 ACE 316 15.746 49.480 24.968 1.00 0.00 +ATOM 1307 H5 ACE 316 15.379 51.062 25.369 1.00 0.00 +ATOM 1308 H6 ACE 316 16.354 50.081 26.502 1.00 0.00 +TER +ATOM 1309 N1 ACE 317 48.246 38.020 50.185 1.00 0.00 +ATOM 1310 C2 ACE 317 47.980 37.996 49.101 1.00 0.00 +ATOM 1311 C3 ACE 317 47.669 38.114 47.704 1.00 0.00 +ATOM 1312 H4 ACE 317 48.447 38.534 47.159 1.00 0.00 +ATOM 1313 H5 ACE 317 47.515 37.147 47.232 1.00 0.00 +ATOM 1314 H6 ACE 317 46.761 38.723 47.611 1.00 0.00 +TER +ATOM 1315 N1 ACE 318 19.227 22.090 19.581 1.00 0.00 +ATOM 1316 C2 ACE 318 18.772 21.077 19.694 1.00 0.00 +ATOM 1317 C3 ACE 318 18.073 19.842 19.914 1.00 0.00 +ATOM 1318 H4 ACE 318 17.090 19.877 19.580 1.00 0.00 +ATOM 1319 H5 ACE 318 18.506 19.017 19.355 1.00 0.00 +ATOM 1320 H6 ACE 318 18.107 19.623 20.988 1.00 0.00 +TER +ATOM 1321 N1 ACE 319 22.046 11.098 47.739 1.00 0.00 +ATOM 1322 C2 ACE 319 21.392 11.899 48.159 1.00 0.00 +ATOM 1323 C3 ACE 319 20.659 13.029 48.656 1.00 0.00 +ATOM 1324 H4 ACE 319 20.515 13.758 47.931 1.00 0.00 +ATOM 1325 H5 ACE 319 19.649 12.764 48.960 1.00 0.00 +ATOM 1326 H6 ACE 319 21.210 13.439 49.511 1.00 0.00 +TER +ATOM 1327 N1 ACE 320 27.835 31.698 17.419 1.00 0.00 +ATOM 1328 C2 ACE 320 27.217 31.367 16.551 1.00 0.00 +ATOM 1329 C3 ACE 320 26.300 30.960 15.524 1.00 0.00 +ATOM 1330 H4 ACE 320 25.554 31.662 15.356 1.00 0.00 +ATOM 1331 H5 ACE 320 26.783 30.860 14.555 1.00 0.00 +ATOM 1332 H6 ACE 320 25.864 29.999 15.824 1.00 0.00 +TER +ATOM 1333 N1 ACE 321 31.127 51.059 45.306 1.00 0.00 +ATOM 1334 C2 ACE 321 30.611 51.898 45.833 1.00 0.00 +ATOM 1335 C3 ACE 321 29.864 52.870 46.578 1.00 0.00 +ATOM 1336 H4 ACE 321 29.878 52.685 47.599 1.00 0.00 +ATOM 1337 H5 ACE 321 30.285 53.869 46.492 1.00 0.00 +ATOM 1338 H6 ACE 321 28.834 52.867 46.199 1.00 0.00 +TER +ATOM 1339 N1 ACE 322 50.772 37.311 20.352 1.00 0.00 +ATOM 1340 C2 ACE 322 51.767 36.911 20.664 1.00 0.00 +ATOM 1341 C3 ACE 322 52.979 36.260 21.073 1.00 0.00 +ATOM 1342 H4 ACE 322 53.224 35.457 20.462 1.00 0.00 +ATOM 1343 H5 ACE 322 53.844 36.914 21.000 1.00 0.00 +ATOM 1344 H6 ACE 322 52.849 35.928 22.111 1.00 0.00 +TER +ATOM 1345 N1 ACE 323 29.605 15.010 30.736 1.00 0.00 +ATOM 1346 C2 ACE 323 28.503 15.112 30.884 1.00 0.00 +ATOM 1347 C3 ACE 323 27.109 15.393 31.077 1.00 0.00 +ATOM 1348 H4 ACE 323 26.734 16.048 30.363 1.00 0.00 +ATOM 1349 H5 ACE 323 26.489 14.507 30.964 1.00 0.00 +ATOM 1350 H6 ACE 323 26.985 15.808 32.084 1.00 0.00 +TER +ATOM 1351 N1 ACE 324 22.644 19.302 27.663 1.00 0.00 +ATOM 1352 C2 ACE 324 23.036 18.264 27.781 1.00 0.00 +ATOM 1353 C3 ACE 324 23.404 16.881 27.886 1.00 0.00 +ATOM 1354 H4 ACE 324 23.247 16.360 27.001 1.00 0.00 +ATOM 1355 H5 ACE 324 24.467 16.749 28.076 1.00 0.00 +ATOM 1356 H6 ACE 324 22.822 16.437 28.703 1.00 0.00 +TER +ATOM 1357 N1 ACE 325 23.148 42.556 5.240 1.00 0.00 +ATOM 1358 C2 ACE 325 22.779 43.609 5.205 1.00 0.00 +ATOM 1359 C3 ACE 325 22.418 44.997 5.254 1.00 0.00 +ATOM 1360 H4 ACE 325 23.210 45.622 5.008 1.00 0.00 +ATOM 1361 H5 ACE 325 21.653 45.252 4.525 1.00 0.00 +ATOM 1362 H6 ACE 325 22.055 45.215 6.266 1.00 0.00 +TER +ATOM 1363 N1 ACE 326 33.390 28.832 36.252 1.00 0.00 +ATOM 1364 C2 ACE 326 33.095 29.871 36.534 1.00 0.00 +ATOM 1365 C3 ACE 326 32.610 31.197 36.788 1.00 0.00 +ATOM 1366 H4 ACE 326 31.587 31.219 36.967 1.00 0.00 +ATOM 1367 H5 ACE 326 33.038 31.629 37.689 1.00 0.00 +ATOM 1368 H6 ACE 326 32.862 31.820 35.921 1.00 0.00 +TER +ATOM 1369 N1 ACE 327 43.325 19.815 49.837 1.00 0.00 +ATOM 1370 C2 ACE 327 42.885 20.827 50.005 1.00 0.00 +ATOM 1371 C3 ACE 327 42.436 22.154 50.316 1.00 0.00 +ATOM 1372 H4 ACE 327 43.170 22.870 50.153 1.00 0.00 +ATOM 1373 H5 ACE 327 41.617 22.474 49.676 1.00 0.00 +ATOM 1374 H6 ACE 327 42.114 22.165 51.365 1.00 0.00 +TER +ATOM 1375 N1 ACE 328 42.969 17.810 15.919 1.00 0.00 +ATOM 1376 C2 ACE 328 43.737 17.024 15.723 1.00 0.00 +ATOM 1377 C3 ACE 328 44.612 15.911 15.489 1.00 0.00 +ATOM 1378 H4 ACE 328 44.269 15.289 14.731 1.00 0.00 +ATOM 1379 H5 ACE 328 45.594 16.223 15.142 1.00 0.00 +ATOM 1380 H6 ACE 328 44.709 15.354 16.430 1.00 0.00 +TER +ATOM 1381 N1 ACE 329 48.722 27.353 2.781 1.00 0.00 +ATOM 1382 C2 ACE 329 49.815 27.165 2.908 1.00 0.00 +ATOM 1383 C3 ACE 329 51.221 27.042 3.168 1.00 0.00 +ATOM 1384 H4 ACE 329 51.433 26.964 4.181 1.00 0.00 +ATOM 1385 H5 ACE 329 51.641 26.131 2.747 1.00 0.00 +ATOM 1386 H6 ACE 329 51.722 27.917 2.735 1.00 0.00 +TER +ATOM 1387 N1 ACE 330 35.439 50.430 39.251 1.00 0.00 +ATOM 1388 C2 ACE 330 34.911 51.151 38.582 1.00 0.00 +ATOM 1389 C3 ACE 330 34.363 52.089 37.644 1.00 0.00 +ATOM 1390 H4 ACE 330 34.485 51.783 36.659 1.00 0.00 +ATOM 1391 H5 ACE 330 33.286 52.198 37.750 1.00 0.00 +ATOM 1392 H6 ACE 330 34.853 53.057 37.810 1.00 0.00 +TER +ATOM 1393 N1 ACE 331 18.426 15.201 49.482 1.00 0.00 +ATOM 1394 C2 ACE 331 18.788 16.244 49.319 1.00 0.00 +ATOM 1395 C3 ACE 331 19.210 17.614 49.252 1.00 0.00 +ATOM 1396 H4 ACE 331 19.869 17.864 50.015 1.00 0.00 +ATOM 1397 H5 ACE 331 19.771 17.830 48.346 1.00 0.00 +ATOM 1398 H6 ACE 331 18.314 18.246 49.295 1.00 0.00 +TER +ATOM 1399 N1 ACE 332 6.731 44.297 30.626 1.00 0.00 +ATOM 1400 C2 ACE 332 5.996 45.061 30.976 1.00 0.00 +ATOM 1401 C3 ACE 332 5.108 46.022 31.564 1.00 0.00 +ATOM 1402 H4 ACE 332 5.613 46.752 32.103 1.00 0.00 +ATOM 1403 H5 ACE 332 4.558 46.588 30.817 1.00 0.00 +ATOM 1404 H6 ACE 332 4.407 45.481 32.212 1.00 0.00 +TER +ATOM 1405 N1 ACE 333 27.837 49.698 12.082 1.00 0.00 +ATOM 1406 C2 ACE 333 27.658 49.585 10.985 1.00 0.00 +ATOM 1407 C3 ACE 333 27.291 49.500 9.601 1.00 0.00 +ATOM 1408 H4 ACE 333 26.976 50.412 9.217 1.00 0.00 +ATOM 1409 H5 ACE 333 28.132 49.230 8.966 1.00 0.00 +ATOM 1410 H6 ACE 333 26.498 48.748 9.508 1.00 0.00 +TER +ATOM 1411 N1 ACE 334 23.247 40.259 50.520 1.00 0.00 +ATOM 1412 C2 ACE 334 22.366 40.586 49.917 1.00 0.00 +ATOM 1413 C3 ACE 334 21.151 40.986 49.267 1.00 0.00 +ATOM 1414 H4 ACE 334 20.666 41.754 49.770 1.00 0.00 +ATOM 1415 H5 ACE 334 21.328 41.398 48.277 1.00 0.00 +ATOM 1416 H6 ACE 334 20.502 40.104 49.193 1.00 0.00 +TER +ATOM 1417 N1 ACE 335 32.179 36.695 53.163 1.00 0.00 +ATOM 1418 C2 ACE 335 31.510 36.357 52.335 1.00 0.00 +ATOM 1419 C3 ACE 335 30.764 35.835 51.226 1.00 0.00 +ATOM 1420 H4 ACE 335 30.732 34.797 51.223 1.00 0.00 +ATOM 1421 H5 ACE 335 29.717 36.125 51.259 1.00 0.00 +ATOM 1422 H6 ACE 335 31.226 36.209 50.303 1.00 0.00 +TER +ATOM 1423 N1 ACE 336 17.259 3.516 41.735 1.00 0.00 +ATOM 1424 C2 ACE 336 18.142 4.131 41.436 1.00 0.00 +ATOM 1425 C3 ACE 336 19.249 5.005 41.175 1.00 0.00 +ATOM 1426 H4 ACE 336 19.896 5.079 41.984 1.00 0.00 +ATOM 1427 H5 ACE 336 19.884 4.641 40.370 1.00 0.00 +ATOM 1428 H6 ACE 336 18.846 5.992 40.913 1.00 0.00 +TER +ATOM 1429 N1 ACE 337 52.589 41.922 52.948 1.00 0.00 +ATOM 1430 C2 ACE 337 51.994 40.978 52.952 1.00 0.00 +ATOM 1431 C3 ACE 337 51.127 39.837 52.873 1.00 0.00 +ATOM 1432 H4 ACE 337 50.894 39.582 51.894 1.00 0.00 +ATOM 1433 H5 ACE 337 51.590 38.937 53.270 1.00 0.00 +ATOM 1434 H6 ACE 337 50.215 40.066 53.439 1.00 0.00 +TER +ATOM 1435 N1 ACE 338 33.380 27.694 53.521 1.00 0.00 +ATOM 1436 C2 ACE 338 32.413 27.364 53.072 1.00 0.00 +ATOM 1437 C3 ACE 338 31.174 26.823 52.589 1.00 0.00 +ATOM 1438 H4 ACE 338 30.489 26.658 53.352 1.00 0.00 +ATOM 1439 H5 ACE 338 30.657 27.507 51.921 1.00 0.00 +ATOM 1440 H6 ACE 338 31.398 25.886 52.063 1.00 0.00 +TER +ATOM 1441 N1 ACE 339 46.649 1.278 51.037 1.00 0.00 +ATOM 1442 C2 ACE 339 47.508 1.991 51.067 1.00 0.00 +ATOM 1443 C3 ACE 339 48.701 2.788 51.080 1.00 0.00 +ATOM 1444 H4 ACE 339 49.271 2.663 50.221 1.00 0.00 +ATOM 1445 H5 ACE 339 48.487 3.854 51.094 1.00 0.00 +ATOM 1446 H6 ACE 339 49.281 2.513 51.970 1.00 0.00 +TER +ATOM 1447 N1 ACE 340 8.790 22.708 46.395 1.00 0.00 +ATOM 1448 C2 ACE 340 8.653 23.533 45.656 1.00 0.00 +ATOM 1449 C3 ACE 340 8.606 24.546 44.640 1.00 0.00 +ATOM 1450 H4 ACE 340 8.660 24.151 43.682 1.00 0.00 +ATOM 1451 H5 ACE 340 7.664 25.090 44.642 1.00 0.00 +ATOM 1452 H6 ACE 340 9.437 25.241 44.818 1.00 0.00 +TER +ATOM 1453 N1 ACE 341 28.335 46.671 46.035 1.00 0.00 +ATOM 1454 C2 ACE 341 27.753 46.914 45.114 1.00 0.00 +ATOM 1455 C3 ACE 341 26.882 47.235 44.020 1.00 0.00 +ATOM 1456 H4 ACE 341 26.344 48.108 44.183 1.00 0.00 +ATOM 1457 H5 ACE 341 27.428 47.437 43.102 1.00 0.00 +ATOM 1458 H6 ACE 341 26.202 46.386 43.870 1.00 0.00 +TER +ATOM 1459 N1 ACE 342 17.657 42.970 18.082 1.00 0.00 +ATOM 1460 C2 ACE 342 18.276 42.393 18.810 1.00 0.00 +ATOM 1461 C3 ACE 342 18.971 41.692 19.851 1.00 0.00 +ATOM 1462 H4 ACE 342 18.359 41.019 20.353 1.00 0.00 +ATOM 1463 H5 ACE 342 19.775 41.070 19.466 1.00 0.00 +ATOM 1464 H6 ACE 342 19.377 42.436 20.547 1.00 0.00 +TER +ATOM 1465 N1 ACE 343 15.992 27.894 9.215 1.00 0.00 +ATOM 1466 C2 ACE 343 16.355 28.889 8.862 1.00 0.00 +ATOM 1467 C3 ACE 343 16.944 30.095 8.354 1.00 0.00 +ATOM 1468 H4 ACE 343 17.185 30.025 7.346 1.00 0.00 +ATOM 1469 H5 ACE 343 16.260 30.939 8.397 1.00 0.00 +ATOM 1470 H6 ACE 343 17.839 30.310 8.950 1.00 0.00 +TER +ATOM 1471 N1 ACE 344 26.624 47.708 21.509 1.00 0.00 +ATOM 1472 C2 ACE 344 26.030 46.764 21.459 1.00 0.00 +ATOM 1473 C3 ACE 344 25.150 45.636 21.348 1.00 0.00 +ATOM 1474 H4 ACE 344 24.722 45.558 20.405 1.00 0.00 +ATOM 1475 H5 ACE 344 25.672 44.690 21.472 1.00 0.00 +ATOM 1476 H6 ACE 344 24.373 45.736 22.116 1.00 0.00 +TER +ATOM 1477 N1 ACE 345 38.938 15.253 13.391 1.00 0.00 +ATOM 1478 C2 ACE 345 39.298 15.992 14.146 1.00 0.00 +ATOM 1479 C3 ACE 345 39.710 17.050 15.024 1.00 0.00 +ATOM 1480 H4 ACE 345 38.933 17.698 15.256 1.00 0.00 +ATOM 1481 H5 ACE 345 40.036 16.680 15.993 1.00 0.00 +ATOM 1482 H6 ACE 345 40.530 17.592 14.537 1.00 0.00 +TER +ATOM 1483 N1 ACE 346 39.292 28.069 47.135 1.00 0.00 +ATOM 1484 C2 ACE 346 39.914 28.993 47.221 1.00 0.00 +ATOM 1485 C3 ACE 346 40.613 30.228 47.435 1.00 0.00 +ATOM 1486 H4 ACE 346 40.846 30.383 48.435 1.00 0.00 +ATOM 1487 H5 ACE 346 41.580 30.247 46.938 1.00 0.00 +ATOM 1488 H6 ACE 346 39.983 31.042 47.056 1.00 0.00 +TER +ATOM 1489 N1 ACE 347 36.370 12.375 26.724 1.00 0.00 +ATOM 1490 C2 ACE 347 36.046 11.636 27.495 1.00 0.00 +ATOM 1491 C3 ACE 347 35.622 10.802 28.584 1.00 0.00 +ATOM 1492 H4 ACE 347 34.744 11.140 29.024 1.00 0.00 +ATOM 1493 H5 ACE 347 35.375 9.794 28.261 1.00 0.00 +ATOM 1494 H6 ACE 347 36.435 10.769 29.320 1.00 0.00 +TER +ATOM 1495 N1 ACE 348 38.450 46.939 39.393 1.00 0.00 +ATOM 1496 C2 ACE 348 38.911 46.057 38.888 1.00 0.00 +ATOM 1497 C3 ACE 348 39.623 45.012 38.209 1.00 0.00 +ATOM 1498 H4 ACE 348 40.573 44.860 38.599 1.00 0.00 +ATOM 1499 H5 ACE 348 39.141 44.043 38.320 1.00 0.00 +ATOM 1500 H6 ACE 348 39.682 45.279 37.146 1.00 0.00 +TER +ATOM 1501 N1 ACE 349 40.574 35.929 9.178 1.00 0.00 +ATOM 1502 C2 ACE 349 41.294 35.940 8.324 1.00 0.00 +ATOM 1503 C3 ACE 349 42.303 36.050 7.310 1.00 0.00 +ATOM 1504 H4 ACE 349 43.252 35.823 7.668 1.00 0.00 +ATOM 1505 H5 ACE 349 42.156 35.338 6.501 1.00 0.00 +ATOM 1506 H6 ACE 349 42.275 37.073 6.916 1.00 0.00 +TER +ATOM 1507 N1 ACE 350 36.584 53.782 46.312 1.00 0.00 +ATOM 1508 C2 ACE 350 36.436 53.075 47.164 1.00 0.00 +ATOM 1509 C3 ACE 350 36.328 52.264 48.343 1.00 0.00 +ATOM 1510 H4 ACE 350 35.950 52.790 49.154 1.00 0.00 +ATOM 1511 H5 ACE 350 35.625 51.444 48.217 1.00 0.00 +ATOM 1512 H6 ACE 350 37.326 51.868 48.572 1.00 0.00 +TER +ATOM 1513 N1 ACE 351 8.862 32.853 24.403 1.00 0.00 +ATOM 1514 C2 ACE 351 9.716 32.799 25.121 1.00 0.00 +ATOM 1515 C3 ACE 351 10.709 32.735 26.155 1.00 0.00 +ATOM 1516 H4 ACE 351 10.534 31.963 26.826 1.00 0.00 +ATOM 1517 H5 ACE 351 11.700 32.516 25.763 1.00 0.00 +ATOM 1518 H6 ACE 351 10.720 33.702 26.673 1.00 0.00 +TER +ATOM 1519 N1 ACE 352 48.568 33.359 5.228 1.00 0.00 +ATOM 1520 C2 ACE 352 48.287 34.431 5.362 1.00 0.00 +ATOM 1521 C3 ACE 352 47.823 35.761 5.636 1.00 0.00 +ATOM 1522 H4 ACE 352 47.859 35.993 6.648 1.00 0.00 +ATOM 1523 H5 ACE 352 48.450 36.520 5.175 1.00 0.00 +ATOM 1524 H6 ACE 352 46.797 35.845 5.258 1.00 0.00 +TER +ATOM 1525 N1 ACE 353 32.331 40.190 33.014 1.00 0.00 +ATOM 1526 C2 ACE 353 31.370 40.606 32.627 1.00 0.00 +ATOM 1527 C3 ACE 353 30.214 41.262 32.086 1.00 0.00 +ATOM 1528 H4 ACE 353 30.344 41.542 31.095 1.00 0.00 +ATOM 1529 H5 ACE 353 29.344 40.611 32.058 1.00 0.00 +ATOM 1530 H6 ACE 353 30.002 42.140 32.709 1.00 0.00 +TER +ATOM 1531 N1 ACE 354 18.300 35.197 26.510 1.00 0.00 +ATOM 1532 C2 ACE 354 17.533 34.478 26.887 1.00 0.00 +ATOM 1533 C3 ACE 354 16.661 33.452 27.382 1.00 0.00 +ATOM 1534 H4 ACE 354 16.991 33.050 28.281 1.00 0.00 +ATOM 1535 H5 ACE 354 15.669 33.831 27.619 1.00 0.00 +ATOM 1536 H6 ACE 354 16.587 32.671 26.615 1.00 0.00 +TER +ATOM 1537 N1 ACE 355 12.082 34.345 29.826 1.00 0.00 +ATOM 1538 C2 ACE 355 12.986 34.456 30.472 1.00 0.00 +ATOM 1539 C3 ACE 355 14.146 34.746 31.264 1.00 0.00 +ATOM 1540 H4 ACE 355 13.984 35.518 31.939 1.00 0.00 +ATOM 1541 H5 ACE 355 14.435 33.909 31.896 1.00 0.00 +ATOM 1542 H6 ACE 355 14.967 34.997 30.581 1.00 0.00 +TER +ATOM 1543 N1 ACE 356 48.920 50.885 31.849 1.00 0.00 +ATOM 1544 C2 ACE 356 48.411 51.395 30.997 1.00 0.00 +ATOM 1545 C3 ACE 356 47.629 52.050 29.986 1.00 0.00 +ATOM 1546 H4 ACE 356 47.161 52.906 30.340 1.00 0.00 +ATOM 1547 H5 ACE 356 48.239 52.411 29.162 1.00 0.00 +ATOM 1548 H6 ACE 356 46.889 51.331 29.614 1.00 0.00 +TER +ATOM 1549 N1 ACE 357 18.374 28.844 23.285 1.00 0.00 +ATOM 1550 C2 ACE 357 18.610 29.932 23.357 1.00 0.00 +ATOM 1551 C3 ACE 357 19.008 31.311 23.332 1.00 0.00 +ATOM 1552 H4 ACE 357 18.871 31.747 22.400 1.00 0.00 +ATOM 1553 H5 ACE 357 18.405 31.927 23.995 1.00 0.00 +ATOM 1554 H6 ACE 357 20.062 31.363 23.631 1.00 0.00 +TER +ATOM 1555 N1 ACE 358 45.776 52.478 0.863 1.00 0.00 +ATOM 1556 C2 ACE 358 46.552 51.995 1.505 1.00 0.00 +ATOM 1557 C3 ACE 358 47.561 51.508 2.401 1.00 0.00 +ATOM 1558 H4 ACE 358 47.315 51.662 3.398 1.00 0.00 +ATOM 1559 H5 ACE 358 47.691 50.431 2.330 1.00 0.00 +ATOM 1560 H6 ACE 358 48.503 52.014 2.154 1.00 0.00 +TER +ATOM 1561 N1 ACE 359 11.900 1.435 18.740 1.00 0.00 +ATOM 1562 C2 ACE 359 12.835 1.955 19.060 1.00 0.00 +ATOM 1563 C3 ACE 359 13.948 2.735 19.520 1.00 0.00 +ATOM 1564 H4 ACE 359 13.861 2.999 20.521 1.00 0.00 +ATOM 1565 H5 ACE 359 14.884 2.183 19.481 1.00 0.00 +ATOM 1566 H6 ACE 359 14.017 3.630 18.890 1.00 0.00 +TER +ATOM 1567 N1 ACE 360 44.357 21.934 39.018 1.00 0.00 +ATOM 1568 C2 ACE 360 43.392 21.638 38.542 1.00 0.00 +ATOM 1569 C3 ACE 360 42.083 21.361 38.021 1.00 0.00 +ATOM 1570 H4 ACE 360 41.604 22.215 37.676 1.00 0.00 +ATOM 1571 H5 ACE 360 42.115 20.713 37.149 1.00 0.00 +ATOM 1572 H6 ACE 360 41.497 20.886 38.818 1.00 0.00 +TER +ATOM 1573 N1 ACE 361 11.212 10.878 32.448 1.00 0.00 +ATOM 1574 C2 ACE 361 11.113 10.003 33.134 1.00 0.00 +ATOM 1575 C3 ACE 361 10.968 8.793 33.893 1.00 0.00 +ATOM 1576 H4 ACE 361 11.634 8.054 33.593 1.00 0.00 +ATOM 1577 H5 ACE 361 11.198 8.935 34.946 1.00 0.00 +ATOM 1578 H6 ACE 361 9.933 8.447 33.781 1.00 0.00 +TER +ATOM 1579 N1 ACE 362 13.168 35.021 10.023 1.00 0.00 +ATOM 1580 C2 ACE 362 13.964 34.346 10.419 1.00 0.00 +ATOM 1581 C3 ACE 362 15.047 33.479 10.788 1.00 0.00 +ATOM 1582 H4 ACE 362 15.975 33.882 10.555 1.00 0.00 +ATOM 1583 H5 ACE 362 15.099 33.316 11.861 1.00 0.00 +ATOM 1584 H6 ACE 362 14.902 32.521 10.272 1.00 0.00 +TER +ATOM 1585 N1 ACE 363 20.019 53.567 13.924 1.00 0.00 +ATOM 1586 C2 ACE 363 19.695 52.634 13.404 1.00 0.00 +ATOM 1587 C3 ACE 363 19.418 51.381 12.760 1.00 0.00 +ATOM 1588 H4 ACE 363 19.637 50.567 13.365 1.00 0.00 +ATOM 1589 H5 ACE 363 18.362 51.257 12.534 1.00 0.00 +ATOM 1590 H6 ACE 363 20.004 51.342 11.834 1.00 0.00 +TER +ATOM 1591 N1 ACE 364 24.145 19.065 34.253 1.00 0.00 +ATOM 1592 C2 ACE 364 23.866 18.196 34.895 1.00 0.00 +ATOM 1593 C3 ACE 364 23.633 17.107 35.801 1.00 0.00 +ATOM 1594 H4 ACE 364 23.630 17.411 36.794 1.00 0.00 +ATOM 1595 H5 ACE 364 22.652 16.659 35.665 1.00 0.00 +ATOM 1596 H6 ACE 364 24.414 16.354 35.632 1.00 0.00 +TER +ATOM 1597 N1 ACE 365 23.856 19.949 21.653 1.00 0.00 +ATOM 1598 C2 ACE 365 24.388 19.647 22.587 1.00 0.00 +ATOM 1599 C3 ACE 365 24.935 19.231 23.846 1.00 0.00 +ATOM 1600 H4 ACE 365 24.606 18.287 24.130 1.00 0.00 +ATOM 1601 H5 ACE 365 26.017 19.128 23.814 1.00 0.00 +ATOM 1602 H6 ACE 365 24.655 19.978 24.599 1.00 0.00 +TER +ATOM 1603 N1 ACE 366 42.085 41.540 25.401 1.00 0.00 +ATOM 1604 C2 ACE 366 41.106 41.030 25.566 1.00 0.00 +ATOM 1605 C3 ACE 366 39.810 40.492 25.866 1.00 0.00 +ATOM 1606 H4 ACE 366 39.043 41.157 25.646 1.00 0.00 +ATOM 1607 H5 ACE 366 39.574 39.619 25.261 1.00 0.00 +ATOM 1608 H6 ACE 366 39.794 40.223 26.929 1.00 0.00 +TER +ATOM 1609 N1 ACE 367 37.591 52.156 11.953 1.00 0.00 +ATOM 1610 C2 ACE 367 36.751 52.396 12.648 1.00 0.00 +ATOM 1611 C3 ACE 367 35.725 52.846 13.544 1.00 0.00 +ATOM 1612 H4 ACE 367 35.204 53.664 13.173 1.00 0.00 +ATOM 1613 H5 ACE 367 34.952 52.096 13.697 1.00 0.00 +ATOM 1614 H6 ACE 367 36.198 53.093 14.503 1.00 0.00 +TER +ATOM 1615 N1 ACE 368 29.536 35.281 7.808 1.00 0.00 +ATOM 1616 C2 ACE 368 28.621 35.912 7.905 1.00 0.00 +ATOM 1617 C3 ACE 368 27.394 36.622 8.130 1.00 0.00 +ATOM 1618 H4 ACE 368 27.234 36.830 9.135 1.00 0.00 +ATOM 1619 H5 ACE 368 27.392 37.603 7.661 1.00 0.00 +ATOM 1620 H6 ACE 368 26.574 36.015 7.727 1.00 0.00 +TER +ATOM 1621 N1 ACE 369 9.725 3.332 3.016 1.00 0.00 +ATOM 1622 C2 ACE 369 10.730 3.669 2.667 1.00 0.00 +ATOM 1623 C3 ACE 369 12.025 3.978 2.132 1.00 0.00 +ATOM 1624 H4 ACE 369 12.034 3.988 1.094 1.00 0.00 +ATOM 1625 H5 ACE 369 12.357 4.978 2.402 1.00 0.00 +ATOM 1626 H6 ACE 369 12.735 3.234 2.516 1.00 0.00 +TER +ATOM 1627 N1 ACE 370 34.769 21.882 18.419 1.00 0.00 +ATOM 1628 C2 ACE 370 35.766 21.601 18.836 1.00 0.00 +ATOM 1629 C3 ACE 370 37.026 21.349 19.476 1.00 0.00 +ATOM 1630 H4 ACE 370 36.925 21.173 20.495 1.00 0.00 +ATOM 1631 H5 ACE 370 37.505 20.447 19.105 1.00 0.00 +ATOM 1632 H6 ACE 370 37.674 22.216 19.298 1.00 0.00 +TER +ATOM 1633 N1 ACE 371 33.999 33.488 40.785 1.00 0.00 +ATOM 1634 C2 ACE 371 33.861 34.547 40.461 1.00 0.00 +ATOM 1635 C3 ACE 371 33.542 35.871 40.010 1.00 0.00 +ATOM 1636 H4 ACE 371 32.707 36.263 40.488 1.00 0.00 +ATOM 1637 H5 ACE 371 34.328 36.587 40.237 1.00 0.00 +ATOM 1638 H6 ACE 371 33.379 35.828 38.926 1.00 0.00 +TER +ATOM 1639 N1 ACE 372 20.350 32.095 3.430 1.00 0.00 +ATOM 1640 C2 ACE 372 20.395 33.056 3.995 1.00 0.00 +ATOM 1641 C3 ACE 372 20.541 34.345 4.610 1.00 0.00 +ATOM 1642 H4 ACE 372 20.278 35.121 3.973 1.00 0.00 +ATOM 1643 H5 ACE 372 19.878 34.474 5.462 1.00 0.00 +ATOM 1644 H6 ACE 372 21.585 34.448 4.932 1.00 0.00 +TER +ATOM 1645 N1 ACE 373 4.903 48.655 11.871 1.00 0.00 +ATOM 1646 C2 ACE 373 4.837 47.614 12.268 1.00 0.00 +ATOM 1647 C3 ACE 373 4.891 46.296 12.834 1.00 0.00 +ATOM 1648 H4 ACE 373 5.114 46.309 13.849 1.00 0.00 +ATOM 1649 H5 ACE 373 3.932 45.786 12.787 1.00 0.00 +ATOM 1650 H6 ACE 373 5.646 45.722 12.282 1.00 0.00 +TER +ATOM 1651 N1 ACE 374 11.591 42.608 15.617 1.00 0.00 +ATOM 1652 C2 ACE 374 11.138 41.792 15.004 1.00 0.00 +ATOM 1653 C3 ACE 374 10.675 40.657 14.257 1.00 0.00 +ATOM 1654 H4 ACE 374 10.593 39.803 14.842 1.00 0.00 +ATOM 1655 H5 ACE 374 9.669 40.800 13.869 1.00 0.00 +ATOM 1656 H6 ACE 374 11.374 40.491 13.428 1.00 0.00 +TER +ATOM 1657 N1 ACE 375 3.818 44.665 8.834 1.00 0.00 +ATOM 1658 C2 ACE 375 3.661 45.643 8.320 1.00 0.00 +ATOM 1659 C3 ACE 375 3.324 46.847 7.615 1.00 0.00 +ATOM 1660 H4 ACE 375 2.416 47.246 7.923 1.00 0.00 +ATOM 1661 H5 ACE 375 4.034 47.648 7.802 1.00 0.00 +ATOM 1662 H6 ACE 375 3.298 46.614 6.543 1.00 0.00 +TER +ATOM 1663 N1 ACE 376 3.046 8.642 46.331 1.00 0.00 +ATOM 1664 C2 ACE 376 3.347 7.623 46.675 1.00 0.00 +ATOM 1665 C3 ACE 376 3.848 6.323 47.017 1.00 0.00 +ATOM 1666 H4 ACE 376 4.851 6.343 47.288 1.00 0.00 +ATOM 1667 H5 ACE 376 3.354 5.906 47.892 1.00 0.00 +ATOM 1668 H6 ACE 376 3.695 5.664 46.154 1.00 0.00 +TER +ATOM 1669 N1 ACE 377 25.398 7.635 39.094 1.00 0.00 +ATOM 1670 C2 ACE 377 25.767 6.640 39.440 1.00 0.00 +ATOM 1671 C3 ACE 377 26.331 5.437 39.982 1.00 0.00 +ATOM 1672 H4 ACE 377 26.244 5.388 41.016 1.00 0.00 +ATOM 1673 H5 ACE 377 25.813 4.545 39.637 1.00 0.00 +ATOM 1674 H6 ACE 377 27.386 5.394 39.682 1.00 0.00 +TER +ATOM 1675 N1 ACE 378 43.006 0.048 7.127 1.00 0.00 +ATOM 1676 C2 ACE 378 42.998 1.142 6.900 1.00 0.00 +ATOM 1677 C3 ACE 378 43.139 2.540 6.610 1.00 0.00 +ATOM 1678 H4 ACE 378 43.729 2.714 5.773 1.00 0.00 +ATOM 1679 H5 ACE 378 42.190 3.008 6.358 1.00 0.00 +ATOM 1680 H6 ACE 378 43.570 3.026 7.493 1.00 0.00 +TER +ATOM 1681 N1 ACE 379 35.935 33.734 44.857 1.00 0.00 +ATOM 1682 C2 ACE 379 36.575 34.456 45.419 1.00 0.00 +ATOM 1683 C3 ACE 379 37.297 35.371 46.255 1.00 0.00 +ATOM 1684 H4 ACE 379 37.522 34.967 47.185 1.00 0.00 +ATOM 1685 H5 ACE 379 38.271 35.627 45.844 1.00 0.00 +ATOM 1686 H6 ACE 379 36.690 36.278 46.366 1.00 0.00 +TER +ATOM 1687 N1 ACE 380 28.834 12.124 45.703 1.00 0.00 +ATOM 1688 C2 ACE 380 29.242 13.020 46.230 1.00 0.00 +ATOM 1689 C3 ACE 380 29.840 14.074 46.998 1.00 0.00 +ATOM 1690 H4 ACE 380 30.873 13.987 47.057 1.00 0.00 +ATOM 1691 H5 ACE 380 29.689 15.052 46.547 1.00 0.00 +ATOM 1692 H6 ACE 380 29.394 14.055 48.001 1.00 0.00 +TER +ATOM 1693 N1 ACE 381 47.604 47.109 35.782 1.00 0.00 +ATOM 1694 C2 ACE 381 47.828 46.379 36.596 1.00 0.00 +ATOM 1695 C3 ACE 381 47.966 45.415 37.649 1.00 0.00 +ATOM 1696 H4 ACE 381 47.523 44.505 37.416 1.00 0.00 +ATOM 1697 H5 ACE 381 49.005 45.154 37.838 1.00 0.00 +ATOM 1698 H6 ACE 381 47.518 45.839 38.557 1.00 0.00 +TER +ATOM 1699 N1 ACE 382 1.148 51.367 50.165 1.00 0.00 +ATOM 1700 C2 ACE 382 1.163 50.392 49.622 1.00 0.00 +ATOM 1701 C3 ACE 382 1.237 49.076 49.052 1.00 0.00 +ATOM 1702 H4 ACE 382 0.731 48.369 49.620 1.00 0.00 +ATOM 1703 H5 ACE 382 0.754 49.020 48.080 1.00 0.00 +ATOM 1704 H6 ACE 382 2.297 48.809 48.958 1.00 0.00 +TER +ATOM 1705 N1 ACE 383 15.256 43.050 11.755 1.00 0.00 +ATOM 1706 C2 ACE 383 15.885 42.376 12.384 1.00 0.00 +ATOM 1707 C3 ACE 383 16.752 41.455 13.063 1.00 0.00 +ATOM 1708 H4 ACE 383 17.746 41.565 12.782 1.00 0.00 +ATOM 1709 H5 ACE 383 16.769 41.618 14.137 1.00 0.00 +ATOM 1710 H6 ACE 383 16.401 40.439 12.846 1.00 0.00 +TER +ATOM 1711 N1 ACE 384 20.994 38.420 11.660 1.00 0.00 +ATOM 1712 C2 ACE 384 21.529 37.793 10.907 1.00 0.00 +ATOM 1713 C3 ACE 384 22.262 37.118 9.874 1.00 0.00 +ATOM 1714 H4 ACE 384 23.251 37.430 9.820 1.00 0.00 +ATOM 1715 H5 ACE 384 22.339 36.049 10.053 1.00 0.00 +ATOM 1716 H6 ACE 384 21.748 37.301 8.922 1.00 0.00 +TER +ATOM 1717 N1 ACE 385 26.145 36.867 19.759 1.00 0.00 +ATOM 1718 C2 ACE 385 26.551 37.050 20.783 1.00 0.00 +ATOM 1719 C3 ACE 385 27.080 37.135 22.114 1.00 0.00 +ATOM 1720 H4 ACE 385 27.967 36.606 22.223 1.00 0.00 +ATOM 1721 H5 ACE 385 27.351 38.152 22.388 1.00 0.00 +ATOM 1722 H6 ACE 385 26.318 36.754 22.805 1.00 0.00 +TER +ATOM 1723 N1 ACE 386 42.708 40.900 33.061 1.00 0.00 +ATOM 1724 C2 ACE 386 41.756 40.872 32.478 1.00 0.00 +ATOM 1725 C3 ACE 386 40.476 40.750 31.840 1.00 0.00 +ATOM 1726 H4 ACE 386 39.694 41.034 32.461 1.00 0.00 +ATOM 1727 H5 ACE 386 40.377 41.410 30.982 1.00 0.00 +ATOM 1728 H6 ACE 386 40.356 39.707 31.523 1.00 0.00 +TER +ATOM 1729 N1 ACE 387 45.721 14.196 30.757 1.00 0.00 +ATOM 1730 C2 ACE 387 46.461 13.901 29.974 1.00 0.00 +ATOM 1731 C3 ACE 387 47.292 13.493 28.878 1.00 0.00 +ATOM 1732 H4 ACE 387 47.082 14.014 28.005 1.00 0.00 +ATOM 1733 H5 ACE 387 48.344 13.704 29.056 1.00 0.00 +ATOM 1734 H6 ACE 387 47.148 12.416 28.728 1.00 0.00 +TER +ATOM 1735 N1 ACE 388 52.170 24.509 48.120 1.00 0.00 +ATOM 1736 C2 ACE 388 51.356 24.706 47.382 1.00 0.00 +ATOM 1737 C3 ACE 388 50.391 25.078 46.387 1.00 0.00 +ATOM 1738 H4 ACE 388 50.810 25.163 45.440 1.00 0.00 +ATOM 1739 H5 ACE 388 49.617 24.326 46.260 1.00 0.00 +ATOM 1740 H6 ACE 388 49.939 26.030 46.694 1.00 0.00 +TER +ATOM 1741 N1 ACE 389 41.958 36.199 51.371 1.00 0.00 +ATOM 1742 C2 ACE 389 42.775 36.823 50.936 1.00 0.00 +ATOM 1743 C3 ACE 389 43.881 37.496 50.315 1.00 0.00 +ATOM 1744 H4 ACE 389 43.933 37.315 49.294 1.00 0.00 +ATOM 1745 H5 ACE 389 43.795 38.578 50.381 1.00 0.00 +ATOM 1746 H6 ACE 389 44.800 37.164 50.813 1.00 0.00 +TER +ATOM 1747 N1 ACE 390 15.762 36.874 41.004 1.00 0.00 +ATOM 1748 C2 ACE 390 16.308 37.176 41.930 1.00 0.00 +ATOM 1749 C3 ACE 390 17.138 37.523 43.048 1.00 0.00 +ATOM 1750 H4 ACE 390 17.896 38.184 42.790 1.00 0.00 +ATOM 1751 H5 ACE 390 16.588 38.052 43.823 1.00 0.00 +ATOM 1752 H6 ACE 390 17.558 36.596 43.457 1.00 0.00 +TER +ATOM 1753 N1 ACE 391 13.040 44.423 44.683 1.00 0.00 +ATOM 1754 C2 ACE 391 12.998 45.408 45.207 1.00 0.00 +ATOM 1755 C3 ACE 391 12.805 46.634 45.926 1.00 0.00 +ATOM 1756 H4 ACE 391 12.551 46.475 46.921 1.00 0.00 +ATOM 1757 H5 ACE 391 13.715 47.227 45.985 1.00 0.00 +ATOM 1758 H6 ACE 391 12.020 47.206 45.415 1.00 0.00 +TER +ATOM 1759 N1 ACE 392 27.950 35.631 45.400 1.00 0.00 +ATOM 1760 C2 ACE 392 28.324 36.519 45.963 1.00 0.00 +ATOM 1761 C3 ACE 392 28.666 37.671 46.748 1.00 0.00 +ATOM 1762 H4 ACE 392 28.462 37.539 47.758 1.00 0.00 +ATOM 1763 H5 ACE 392 29.732 37.884 46.726 1.00 0.00 +ATOM 1764 H6 ACE 392 28.107 38.528 46.351 1.00 0.00 +TER +ATOM 1765 N1 ACE 393 36.830 53.882 7.650 1.00 0.00 +ATOM 1766 C2 ACE 393 37.696 53.178 7.664 1.00 0.00 +ATOM 1767 C3 ACE 393 38.810 52.289 7.834 1.00 0.00 +ATOM 1768 H4 ACE 393 38.603 51.516 8.496 1.00 0.00 +ATOM 1769 H5 ACE 393 39.073 51.775 6.912 1.00 0.00 +ATOM 1770 H6 ACE 393 39.663 52.881 8.187 1.00 0.00 +TER +ATOM 1771 N1 ACE 394 13.092 53.821 42.090 1.00 0.00 +ATOM 1772 C2 ACE 394 13.797 52.988 42.324 1.00 0.00 +ATOM 1773 C3 ACE 394 14.754 52.003 42.739 1.00 0.00 +ATOM 1774 H4 ACE 394 14.649 51.744 43.739 1.00 0.00 +ATOM 1775 H5 ACE 394 14.630 51.059 42.213 1.00 0.00 +ATOM 1776 H6 ACE 394 15.757 52.405 42.549 1.00 0.00 +TER +ATOM 1777 N1 ACE 395 33.495 18.470 32.396 1.00 0.00 +ATOM 1778 C2 ACE 395 34.140 17.747 31.841 1.00 0.00 +ATOM 1779 C3 ACE 395 34.914 16.710 31.219 1.00 0.00 +ATOM 1780 H4 ACE 395 34.327 15.917 30.896 1.00 0.00 +ATOM 1781 H5 ACE 395 35.408 17.051 30.312 1.00 0.00 +ATOM 1782 H6 ACE 395 35.662 16.366 31.944 1.00 0.00 +TER +ATOM 1783 N1 ACE 396 8.693 12.597 41.238 1.00 0.00 +ATOM 1784 C2 ACE 396 8.904 13.680 41.409 1.00 0.00 +ATOM 1785 C3 ACE 396 9.218 15.033 41.769 1.00 0.00 +ATOM 1786 H4 ACE 396 10.188 15.134 42.126 1.00 0.00 +ATOM 1787 H5 ACE 396 9.186 15.706 40.916 1.00 0.00 +ATOM 1788 H6 ACE 396 8.494 15.357 42.527 1.00 0.00 +TER +ATOM 1789 N1 ACE 397 44.414 39.756 37.140 1.00 0.00 +ATOM 1790 C2 ACE 397 44.719 40.440 36.313 1.00 0.00 +ATOM 1791 C3 ACE 397 45.206 41.210 35.204 1.00 0.00 +ATOM 1792 H4 ACE 397 45.122 40.703 34.301 1.00 0.00 +ATOM 1793 H5 ACE 397 44.629 42.117 35.045 1.00 0.00 +ATOM 1794 H6 ACE 397 46.254 41.466 35.405 1.00 0.00 +TER +ATOM 1795 N1 ACE 398 1.520 10.448 18.148 1.00 0.00 +ATOM 1796 C2 ACE 398 2.120 9.700 17.577 1.00 0.00 +ATOM 1797 C3 ACE 398 2.761 8.665 16.817 1.00 0.00 +ATOM 1798 H4 ACE 398 2.335 8.540 15.878 1.00 0.00 +ATOM 1799 H5 ACE 398 3.801 8.895 16.599 1.00 0.00 +ATOM 1800 H6 ACE 398 2.698 7.734 17.394 1.00 0.00 +TER +ATOM 1801 N1 ACE 399 40.237 17.121 35.133 1.00 0.00 +ATOM 1802 C2 ACE 399 39.791 18.130 35.310 1.00 0.00 +ATOM 1803 C3 ACE 399 39.124 19.358 35.634 1.00 0.00 +ATOM 1804 H4 ACE 399 39.103 19.542 36.656 1.00 0.00 +ATOM 1805 H5 ACE 399 39.635 20.227 35.226 1.00 0.00 +ATOM 1806 H6 ACE 399 38.104 19.304 35.232 1.00 0.00 +TER +ATOM 1807 N1 ACE 400 13.748 42.913 47.686 1.00 0.00 +ATOM 1808 C2 ACE 400 14.115 43.014 48.735 1.00 0.00 +ATOM 1809 C3 ACE 400 14.532 43.004 50.109 1.00 0.00 +ATOM 1810 H4 ACE 400 15.120 42.179 50.339 1.00 0.00 +ATOM 1811 H5 ACE 400 15.169 43.850 50.354 1.00 0.00 +ATOM 1812 H6 ACE 400 13.632 43.021 50.735 1.00 0.00 +TER +ATOM 1813 N1 ACE 401 43.035 11.692 10.395 1.00 0.00 +ATOM 1814 C2 ACE 401 43.828 11.452 11.144 1.00 0.00 +ATOM 1815 C3 ACE 401 44.934 11.243 12.034 1.00 0.00 +ATOM 1816 H4 ACE 401 45.281 12.128 12.451 1.00 0.00 +ATOM 1817 H5 ACE 401 44.663 10.640 12.897 1.00 0.00 +ATOM 1818 H6 ACE 401 45.732 10.745 11.468 1.00 0.00 +TER +END diff --git 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z_aV>_+d%GyDEx4=hIa=t#E5DOooI>B0dM2cM+sd%9mEc|f}tDv8;?pa%O8Sj1A6nj zRqVHAocO;ofA1n((C%)82q@I0XYkMe2wb}LW%cT@-z4N8ZShwI5L2FcAi{qOtp2&0 z-%QC8HvXSq{C*mM!WtdQZ%p$4gxdF9U~!vB&)vUC_&>{y18?_Uj~w&MZ=&>{#j{{> z`ukl9|97(p)Kw@f`)fj&HTr)(0>0!s_*P0SU)PAP9L7KYqweOO$S*9}_kS0^3` + + :download:`acetonitrile.pdb <_data/acetonitrile.pdb>` + + :download:`water.pdb <_data/water.pdb>` + +Now that you have the structures, make a directory for the tutorial and move the files into it:: + + acetonitrile.pdb naphthalene_neutral.xyz water.pdb + +.. note:: + + You can find the ``tutorial_step1`` folder here: + + :download:`tutorial_step1 <_data/multicomponent_tutorial/example1/tutorial_step1>` + + It includes all the files you need to proceed with the step 1 of the tutorial. + +Example 1: Naphthalene in mixed water and acetonitrile solution +----------------------------------------------------------------------- + +Step 1: Solvate system +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +The first step is putting the solute in the solvent box, which uses the ``boxgen_multicomponent`` command. The documentation shows all of the options for this command, but the only one that is required is specifying the solute xyz file and the solvents pdb files. It will be listed as -m for main, -s for solvents. To run boxgen_multicomponent with all of the default settings, use the following command: + +``autosolvate boxgen_multicomponent -m naphthalene_neutral.xyz -s water.pdb/acetonitrile.pdb`` + +.. note:: + If you saw this error message: + NameError: name '_read_utf8_with_fallback' is not defined + + It means you did not install and complie the AutoSolvate properly, please install and complie the AutoSolvate in the new conda Environment. + +.. note:: + + Note:: + + Note to Autosolvate Developers + + (1) Please test if '-m' and '-s' command fully support both xyz and pdb file inputs which means if someone provides xyz file, the Multicomponent module will convert the xyz file into pdb file using openbable. + + (2) Please implement a way to allow user to specify the solute charges and multiplicities. + + The idea case is allow user to provide a .inp document for the Multicomponent to read. + + For example autosolvate boxgen_multicomponent -m naphthalene_neutral.xyz -s solvents.inp + + The solvents.inp file will look like this: + #xyzfile, charge, multiplicities + water.xyz 0 1 + acetonitrile.xyz 0 1 + + (3) Please implement a way to allow user to use TIP3P water and other solvents AMBER already has force field parameters for. + +Autosolvate will use the calculate force field parameters for the solute (naphthalene_neutral) and solvents (water/acetonitrile). By default, the command will assume the charge of solute and solvents are neutral, and the multiplicity of the solute and solvents are 1, charge fitting method of bcc and output file name of MYBOX. + +If AutoSolvate is running successfully, the following messages will be printed to your screen:: + + AutoSolvate is starting in command line mode! + Running the module to generate solvent box and force field parameters for multicomponent systems. + Main/solutexyz naphthalene_neutral.xyz + Solvent: water.pdb/acetonitrile.pdb + 1 molecule converted + + Welcome to antechamber 22.0: molecular input file processor. + + Info: acdoctor mode is on: check and diagnose problems in the input file. + Info: The atom type is set to gaff; the options available to the -at flag are + gaff, gaff2, amber, bcc, and sybyl. + + -- Check Format for pdb File -- + Status: pass + -- Check Unusual Elements -- + Status: pass + -- Check Open Valences -- + Status: pass + -- Check Geometry -- + for those bonded + for those not bonded + Status: pass + -- Check Weird Bonds -- + Status: pass + -- Check Number of Units -- + Status: pass + acdoctor mode has completed checking the input file. + + Info: Total number of electrons: 68; net charge: 0 + + Running: /home/pli/anaconda3/envs/autosolvate/bin/sqm -O -i sqm.in -o sqm.out + + 1 molecule converted + + Welcome to antechamber 22.0: molecular input file processor. + + Info: acdoctor mode is on: check and diagnose problems in the input file. + Info: The atom type is set to gaff; the options available to the -at flag are + gaff, gaff2, amber, bcc, and sybyl. + + -- Check Format for pdb File -- + Status: pass + -- Check Unusual Elements -- + Status: pass + -- Check Open Valences -- + Status: pass + -- Check Geometry -- + for those bonded + for those not bonded + Status: pass + -- Check Weird Bonds -- + Status: pass + -- Check Number of Units -- + Status: pass + acdoctor mode has completed checking the input file. + + Info: Total number of electrons: 10; net charge: 0 + + Running: /home/pli/anaconda3/envs/autosolvate/bin/sqm -O -i sqm.in -o sqm.out + + 1 molecule converted + + Welcome to antechamber 22.0: molecular input file processor. + + Info: acdoctor mode is on: check and diagnose problems in the input file. + Info: The atom type is set to gaff; the options available to the -at flag are + gaff, gaff2, amber, bcc, and sybyl. + + -- Check Format for pdb File -- + Status: pass + -- Check Unusual Elements -- + Status: pass + -- Check Open Valences -- + Status: pass + -- Check Geometry -- + for those bonded + for those not bonded + Status: pass + -- Check Weird Bonds -- + Status: pass + -- Check Number of Units -- + Status: pass + acdoctor mode has completed checking the input file. + + Info: Total number of electrons: 22; net charge: 0 + + Running: /home/pli/anaconda3/envs/autosolvate/bin/sqm -O -i sqm.in -o sqm.out + + +Additionally, you should now have the following files in your directory:: + + acetonitrile.frcmod leap_acetonitrile.log naphthalene_neutral.mol2 + acetonitrile.inpcrd leap.log naphthalene_neutral.pdb + acetonitrile.lib leap_MYBOX.cmd naphthalene_neutral.prmtop + acetonitrile.mol2 leap_MYBOX.log naphthalene_neutral.xyz + acetonitrile.pdb leap_naphthalene_neutral.cmd sqm.in + acetonitrile.prmtop leap_naphthalene_neutral.log sqm.out + acetonitrile.xyz leap_water.cmd sqm.pdb + ANTECHAMBER_AC.AC leap_water.log water.frcmod + ANTECHAMBER_AC.AC0 MYBOX.inpcrd water.inpcrd + ANTECHAMBER_AM1BCC.AC MYBOX_packmol.inp water.lib + ANTECHAMBER_AM1BCC_PRE.AC MYBOX_packmol.out water.mol2 + ANTECHAMBER_BOND_TYPE.AC MYBOX.pdb water.pdb + ANTECHAMBER_BOND_TYPE.AC0 MYBOX.prmtop water.prmtop + ATOMTYPE.INF naphthalene_neutral.frcmod water.xyz + autosolvate.log naphthalene_neutral.inpcrd + leap_acetonitrile.cmd naphthalene_neutral.lib + + +The three files that we care about for moving forward to the next step are the ones with the output prefix MYBOX (MYBOX.inpcrd, MYBOX.prmtop, MYBOX.pdb). The ``.inpcrd`` file contains the input coordinates, and the ``.prmtop`` file contains the Amber parameter topology. The ``.pdb`` file has the coordinates for the solvent box, so you want to check that both the solvent and the solute are there. The block below shows the first few lines of the ``.pdb`` file:: + + 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 O WAT 2 39.703 19.741 21.984 1.00 0.00 + ATOM 20 H WAT 2 40.098 20.279 21.135 1.00 0.00 + ATOM 21 H1 WAT 2 40.367 19.860 22.827 1.00 0.00 + TER + ATOM 22 O WAT 3 20.966 19.593 6.288 1.00 0.00 + ATOM 23 H WAT 3 21.989 19.277 6.146 1.00 0.00 + ATOM 24 H1 WAT 3 20.652 20.188 5.444 1.00 0.00 + TER + ATOM 25 O WAT 4 44.585 14.042 40.563 1.00 0.00 + ATOM 26 H WAT 4 45.613 13.879 40.274 1.00 0.00 + ATOM 27 H1 WAT 4 43.936 13.439 39.945 1.00 0.00 + TER + ... + ATOM 691 N1 ACE 214 41.425 23.650 23.309 1.00 0.00 + ATOM 692 C2 ACE 214 42.456 23.301 23.557 1.00 0.00 + ATOM 693 C3 ACE 214 43.757 22.737 23.780 1.00 0.00 + ATOM 694 H4 ACE 214 44.283 22.591 22.897 1.00 0.00 + ATOM 695 H5 ACE 214 44.400 23.397 24.358 1.00 0.00 + ATOM 696 H6 ACE 214 43.625 21.786 24.312 1.00 0.00 + TER + ATOM 697 N1 ACE 215 28.384 44.128 36.083 1.00 0.00 + ATOM 698 C2 ACE 215 27.683 44.880 35.648 1.00 0.00 + ATOM 699 C3 ACE 215 26.801 45.776 34.955 1.00 0.00 + ATOM 700 H4 ACE 215 26.042 45.276 34.453 1.00 0.00 + ATOM 701 H5 ACE 215 26.269 46.439 35.633 1.00 0.00 + ATOM 702 H6 ACE 215 27.403 46.366 34.253 1.00 0.00 + TER + ATOM 703 N1 ACE 216 7.103 33.721 29.910 1.00 0.00 + ATOM 704 C2 ACE 216 7.537 34.606 30.435 1.00 0.00 + ATOM 705 C3 ACE 216 7.991 35.828 31.036 1.00 0.00 + ATOM 706 H4 ACE 216 7.225 36.347 31.507 1.00 0.00 + ATOM 707 H5 ACE 216 8.711 35.654 31.832 1.00 0.00 + ATOM 708 H6 ACE 216 8.446 36.442 30.249 1.00 0.00 + TER + ... + + +The pdb file format is as follows:: + + COLUMN DESCRIPTION + ------ ---------------------------- + 1-6 Record Name ("ATOM" indicates a line containing information about an atom, while "TER" marks the end of a chain of atoms.) + 7-11 Atom serial number (1) + 13-16 Atom name (Ex. "O", "H", "H1") + 17 Alternate location indicator (optional, usually blank) + 18-20 Residue name (Ex. "WAT", "ACE") + 22 Chain identifier (optional, usually blank) + 23-26 Residue sequence number (1 for one naphthalene molecule, 2 for one water molecule, 214 for one acetonitrile molecule) + 27 Code for insertion of residues (optional, usually blank) + 31-38 X coordinate (29.440) + 39-46 Y coordinate (26.290) + 47-54 Z coordinate (27.000) + 55-60 Occupancy (1.00) + 61-66 Temperature factor or B-factor (default 0.00) + 77-78 Element symbol (right-justified, 'N') (left blank in our example files in the tutorial) + +When you visualize ``MYBOX.pdb`` you should be able to see the mixed-solvent (water/acetonitrile) box containing the solute (naphthalene): + +.. image:: _images/tutorial5_3.png + :width: 600 + +With these three files (``MYBOX.inpcrd``, ``MYBOX.prmtop``, ``MYBOX.pdb``), we are ready to proceed to the next step! + +.. note:: + + This example uses default settings for boxgen_multicomponent, but these can be changed or simply made explicit by using more flag options. For example, we can change the charge fitting method to bcc, give the output a more specific name, and explicitly define solvent, charge and multiplicity: + + ``autosolvate boxgen -m naphthalene_neutral.xyz -s water -c 0 -u 1 -g "bcc" -o nap_neutral`` + + The semi-empirical charge fitting available through Amber performs well for closed-shell systems. However, it is not sufficient for open-shell systems, which will require the use of quantum chemistry charge fitting methods. The methods currently available are bcc fitting in Amber and RESP in Gaussian. RESP is the default setting. + +.. note:: + + Note:: + + Note to Autosolvate Developers + + There are many flags in startmulticomponent() not working. + + -o, --output. Currently, we can not specify the output names. Please implement this feature and make sure it works. + + -r, --srunuse. Not implemented at all + + -e, --gaussianexe. Not sure if we need this flag. + + -d, --gaussiandir. Not sure if we need this flag. + + -a, --amberhome. Not sure if we need this flag + + -l, --solventoff. MixtureBuilder() can read solvent.off file, I have not implmented and tested this flag + + -p, --solventfrcmod Same as above. + + -g --chargefitting. Currently only support bcc. Please implement RESP charge fitting method. + + +.. _tutstep2: + +Step 2 Prerequisites +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Before running the second step, I strongly suggest you make a new directory for the next step. Files generated in the first step might cause bugs in the second step. + +You should the following files only in your directory:: + + MYBOX.inpcrd MYBOX.pdb MYBOX.prmtop + +.. note:: + + You can find the ``tutorial_step2`` folder here: + + :download:`tutorial_step2 <_data/multicomponent_tutorial/example1/tutorial_step2>` + + It includes all the files you need to proceed with the step 2 of the tutorial. + + +Step 2: MD Simulation +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +The second step is running molecular dynamics, which includes equilibration and production time. For this tutorial, we will run a very fast demonstration just to see how the mdrun command works. + +.. note:: + + 'autosolvate mdrun' command uses TeraChem. Make sure you have TeraChem installed and module loaded. + + Load your TeraChem module with the following command: + module load TeraChem/mpich2 (replace the TeraChem path with your local TeraChem path) + +.. note:: + + Note:: + + Note for AutoSolvate Developers + + It seems the autosolvate mdrun command will not work if you use nohup. + + Please test and try to fix this issue. + + +To do a short example run of QM/MM use the following command: + +``autosolvate mdrun -f MYBOX -q 0 -u 1 -t 300 -p 1 -m 10000 -n 10000 -o 10 -s 10 -l 25 -r`` + +The mdrun command has several more options than the previous one, but the only required options are filename, charge, and multiplicity (the first three in the command above). Note that this command will run both MM and QMMM. By default, the calculations will proceed in the order MM min > MM heat > MM NPT > QMMM min > QMMM heat > QMMM NVT. Any of these can be skipped by setting the number of steps to 0 ( -m, -n, -l, -o, -s). If you computer does not use srun, please remove the ``-r`` in the above command. Currently only TeraChem is supported for the QMMM step. + +.. note:: + The ``-r`` option should be used only if you run AutoSolvate on a computer cluster with the `Slurm Workload Manager `_. In that case, the command ``srun`` will be prepended to all commands to run MD simulation. + + If you use a desktop or laptop, it is highly likely that you don't have Slurm Workload Manaer, and you don't need the ``-r`` option. + + If you use AutoSolvate on a computer cluster with other type of Workload managers like `SGE, Torque `_, or `PBS `_, the ``-r`` option won't work either. + + For more explanations about the ``-r`` option, please see :ref:`this warning message `. + + +If AutoSolvate is running successfully, the following messages will be printed to your screen:: + + AutoSolvate is starting in command line mode! + Running the module to automatically run MD simulations of solvated structure. + Filename: MYBOX + Charge: 0 + Spinmultiplicity: 1 + Temperature in K: 300 + Pressure in bar: 1 + Steps MM heat: 10000 + Steps MM NPT: 10000 + Steps QMMM heat: 10 + Steps QMMM NPT: 10 + Steps QMMM min: 25 + using srun + MM Energy minimization + MM Heating + MM NPT equilibration + QMMM Energy minimization + QMMM Heating + QMMM NVT Run + +Additionally, these files should all be in your directory now:: + + autosolvate.log MYBOX-heat.netcdf qmmmheat.out + inpfile.xyz MYBOX.inpcrd qmmmmin.in + mmheat.in MYBOX-mmnpt.netcdf qmmmmin.info + mmheat.info MYBOX.pdb qmmmmin.out + mmheat.out MYBOX.prmtop qmmm.ncrst + mmmin.in MYBOX-qmmmheat.netcdf qmmmnve.in + mmmin.info MYBOX-qmmmmin.netcdf qmmmnvt.in + mmmin.out MYBOX-qmmmnvt.netcdf qmmmnvt.info + mm.ncrst old.tc_job.dat qmmmnvt.out + mmnpt.in old.tc_job.inp qmmm_region.pdb + mmnpt.info ptchrg.xyz scr + mmnpt.out qmmmheat.in tc_job.tpl + mmnve.in qmmmheat.info tc_job.tpl.bak + +Once everything has finished, the main output is the QM/MM trajectory ``MYBOX-qmmmnvt.netcdf``. When you have this file, you can move on to the next step! + + +.. warning:: + + Longer MM and QM/MM steps are necessary to reach equilibration, and the default settings are more appropriate than what is used here for a production run. + +The default mdrun will have the following settings: + ++-----------+-----------------------+------------+ +| MD step | default settings |flag | ++===========+=======================+============+ +| MM min |300 K, 1 bar | -t, -p | ++-----------+-----------------------+------------+ +| MM heat |10000 steps | -m | ++-----------+-----------------------+------------+ +| MM NPT |300000 steps | -n | ++-----------+-----------------------+------------+ +| QMMM |0, 1, b3lyp |-q, -u, -k | ++-----------+-----------------------+------------+ +| QMMM min |250 steps | -l | ++-----------+-----------------------+------------+ +| QMMM heat |1000 steps | -o | ++-----------+-----------------------+------------+ +| QMMM NVT |10000 steps | -s | ++-----------+-----------------------+------------+ + +.. warning:: + + Some simulation parameters cannot be currently set by the user, for example: + + * simulation time step + * integrator type + * nonbonded cutoff + * thermostat type + * Langevin collision frequency + * barostat type + * pressure relaxation time + * frequency of trajectory writing + +When you are ready to do a production run and want to use all of these defaults, you can use the dry run option to generate the input files without running them to make sure that everything looks right: + +``autosolvate mdrun -f MYBOX -q 0 -u 1 -d`` + +If AutoSolvate is running successfully, the following messages will be printed to your screen:: + + AutoSolvate is starting in command line mode! + Running the module to automatically run MD simulations of solvated structure. + Filename: MYBOX + Charge: 0 + Spinmultiplicity: 1 + Dry run mode: only generate the commands to run MD programs and save them into a file without executing the commands + MM Energy minimization + MM Heating + MM NPT equilibration + QMMM Energy minimization + QMMM Heating + QMMM NVT Run + + +The following files will be added to your directory:: + +autosolvate.log MYBOX.inpcrd qmmmnve.in +mmheat.in MYBOX.pdb qmmmnvt.in +mmmin.in MYBOX.prmtop runMM.sh +mmnpt.in qmmmheat.in runQMMMM.sh +mmnve.in qmmmmin.in tc_job.tpl + +Inside ``runMM.sh`` and ``runQMMMM.sh``, you will find the commands to run each step of MM and QMMM, respectively. These commands can be copied and pasted into the command line to be run one at a time or can all be pasted into a separate submit script to get the jobs queued on a compute node. + +.. _roption: + +.. warning:: + + Especially in this step, it is important to know where your job is running! + + * If you run the autosolvate commands from the command line on a system using srun, you have to include ``-r``. Otherwise AutoSolvate will run *on the head node without entering a queue* and not using ``srun``. The administrator will likely cancel your job if you are using HPC resources. + * If you run AutoSolvate on a system without srun, don't include ``-r`` in the MD Simulation step, otherwise your job will fail with ``srun: not found``. + * If you use the -r flag, AutoSolvate will run the MD simulations *on the compute node*. + * If you do not use the -r flag, but call the autosolvate command in your own submit script, AutoSolvate will run *on a compute node in the queue* with whatever settings you designate. If you are running QMMM, this is also where you will load Terachem for the QM part. + + +Step 3 Prerequisites +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Unlike the second step, you do not need to create a separate directory for the third step. You can use the same directory where you ran the second step. + +Before you run the third step, you should have the following files in your directory:: + + MYBOX-qmmmnvt.netcdf MYBOX.prmtop + +.. note:: + + You can find the ``tutorial_step3`` folder here: + + :download:`tutorial_step3 <_data/multicomponent_tutorial/example1/tutorial_step3>` + + It includes all the files you need to proceed with the step 3 of the tutorial. + + +Step 3: Microsolvated cluster extraction +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +The last step is extracting a cluster from the previous results that can be used for microsolvation. In the QMMM above, the solute is treated with QM and the explicit solvent molecules are treated with MM. In this step, a cluster will be extracted from the QMMM box so that the cluster can be treated with QM. The explicitly solvated cluster will be surrounded by implicit solvent, and we refer to the implicit + explicit combination as microsolvation. + +To extract the cluster from the final QMMM results, use the following command: + +``autosolvate clustergen -f MYBOX.prmtop -t MYBOX-qmmmnvt.netcdf`` + +.. note:: + + If you were not able to run the QMMM simulation above, you can download the QM/MM trajectory here: + + :download:`MYBOX-qmmmnvt.netcdf <_data/MYBOX-qmmmnvt.netcdf>` + +The .prmtop and .netcdf filenames are required, but Autosolvate will use the default values of 0 for the starting frame, 100 for the extraction interval, and a cutout size of 4 Å. + +If AutoSolvate is running successfully, the following messages will be printed to your screen:: + + AutoSolvate is starting in command line mode! + Running the module to extract microsolvated clusters from MD trajectories with solvent box. + Filename: MYBOX.prmtop + Trajectory name: MYBOX-qmmmnvt.netcdf + ['NAP'] [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17] + select solvent molecules + for first frame selected 17 solvent molecules + saving xyz + MYBOX-cutoutn-0.xyz + +The output of this command will be the cartesian coordinates of the microsolvated clusters in ``MYBOX-cutoutn-*.xyz``, with * showing the frame number. When you open one of cut out files, the microsolvated cluster should look like this: + +.. image:: _images/tutorial5_4.png + :width: 400 + +Running the above command only generates one xyz file because we only did 10 steps of the QMMM NVT in our example mdrun, and we asked for a cluster from every hundred frames. However, if we extract every 5 steps (with option `-i 5`), then we will get 2 coordinate files. We can increase the solvent shell size to 6 Å with `-s 6`. + +``autosolvate clustergen -f MYBOX.prmtop -t MYBOX-qmmmnvt.netcdf -a 0 -i 5 -s 6`` + +As Autosolvate is running, you will notice this line now includes the list of the 2 frames that the clusters will be extracted from:: + + extracting from frames: [0, 5] + +If you want spherical solvent shells instead of the default aspherical solvent shells add ``-p`` to the end of the previous command. Then the solvent shell size is measured from the center of mass of the solute. + +.. warning:: + + The naming of the microsolvated clusters is based on the name of the .prmtop file, not the trajectory file, so the names will not change between runs. This means that if you run the clustergen command twice, *the new coordinates will overwrite the old ones* (if the frame number is the same). Therefore, if you want to extract clusters from multiple MD steps (like QMMM heat and QMMM NVT), you need to either move or rename the files before you run the command again. \ No newline at end of file From 0526d9368c08e69025d6cd4df98d2918411c8aee Mon Sep 17 00:00:00 2001 From: fangning-ren Date: Tue, 2 Jul 2024 00:12:09 -0400 Subject: [PATCH 2/9] enabled TIP3P mixed solvent --- autosolvate/autosolvate.py | 4 +- autosolvate/data/ch3cn/ch3cn.xyz | 2 +- autosolvate/dockers/_tleap_docker.py | 13 +++ autosolvate/molecule/molecule.py | 83 ++++++++++++++-- autosolvate/molecule/solventbox.py | 83 +++++++++------- autosolvate/multicomponent.py | 82 +++++++++------- autosolvate/utils/tools.py | 137 ++++++++++++++++++++------- test_water_acn.ipynb | 85 +++++++++++++++++ 8 files changed, 375 insertions(+), 114 deletions(-) create mode 100644 test_water_acn.ipynb diff --git a/autosolvate/autosolvate.py b/autosolvate/autosolvate.py index 6becb26..51d4acf 100644 --- a/autosolvate/autosolvate.py +++ b/autosolvate/autosolvate.py @@ -136,9 +136,9 @@ 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/_tleap_docker.py b/autosolvate/dockers/_tleap_docker.py index 018fa46..b6ac2bf 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: + 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..b1af2b7 100644 --- a/autosolvate/molecule/molecule.py +++ b/autosolvate/molecule/molecule.py @@ -225,6 +225,7 @@ def __init__( name = "", residue_name = "MOL", folder = WORKING_DIR, + amber_solvent = False, ) -> None: """ The data class for holding all files of a molecule. @@ -243,19 +244,24 @@ def __init__( The residue name of the molecule, by default "MOL". 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__() + + if not self.amber_solvent: + self.name = process_system_name(name, xyzfile, support_input_format=Molecule._SUPPORT_INPUT_FORMATS) + self.read_coordinate(xyzfile) def read_coordinate(self, fname:str): ext = os.path.splitext(fname)[-1][1:] @@ -263,12 +269,77 @@ def read_coordinate(self, fname:str): 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) + newpath = self.reference_name + "." + e + subprocess.run(f"obabel -i {ext} {fname} -o {e} -O {newpath} ---errorlevel 0", shell = True) + setattr(self, e, newpath) + + def generate_pdb(self): + if not self.check_exist("pdb") and self.name != "water": + prep2pdb4amber_solvent(self) + self.logger.info(f"AMBER predefined solvent {self.name} is used.") + self.logger.info(f"Converted the predefined prep file {self.prep} to pdb file {self.pdb}") + elif self.name == "water": + 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") + + 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/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/multicomponent.py b/autosolvate/multicomponent.py index d027f52..6909023 100644 --- a/autosolvate/multicomponent.py +++ b/autosolvate/multicomponent.py @@ -121,8 +121,7 @@ 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 + if solvent in AMBER_SOLVENT_DICT and not slv_generate: self_solvent = AMBER_SOLVENT_DICT[solvent] elif solvent in custom_solv_dict: # solvent data prepared by autosolvate @@ -137,10 +136,7 @@ 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 @@ -188,10 +184,9 @@ def __init__(self, folder = WORKING_DIR, cube_size = 54, closeness = 2.0, charge def add_solute(self, xyzfile:str, name="", residue_name="", charge=0, spinmult=1, number = 1, **kwargs): - #use the first three letters of the xyzfile name as the residue name - if not residue_name and len(xyzfile.split(".")[0].split("/")[-1]) >= 3: - residue_name = xyzfile.split(".")[0].split("/")[-1][:3].upper() - + # use the first three letters of the xyzfile name as the residue name if not provided + if not residue_name: + residue_name = try_ones_best_to_get_residue_name(xyzfile, name) molecule = Molecule(xyzfile, charge=charge, multiplicity=spinmult, folder = self.folder, name = name, residue_name=residue_name) if "mol2" in kwargs and os.path.isfile(kwargs["mol2"]): @@ -202,36 +197,54 @@ def add_solute(self, xyzfile:str, name="", residue_name="", charge=0, spinmult=1 molecule.lib = kwargs["lib"] molecule.update() - if not molecule.check_exist("frcmod") or not (molecule.check_exist("mol2") and not molecule.check_exist("lib")): + if not molecule.check_exist("frcmod") or not (molecule.check_exist("mol2") or molecule.check_exist("lib")): 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) - 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="", charge=0, spinmult=1, number = 210*8, slv_generate = False, **kwargs): + if name in AMBER_SOLVENT_DICT and not slv_generate: # predefined amber solvent + self_solvent = AMBER_SOLVENT_DICT[name] + self_solvent.folder = self.folder + self_solvent.generate_pdb() + elif name in custom_solv_dict: # custom solvent in autosolvate + # solvent data prepared by autosolvate + 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 os.path.exists(xyzfile) and slv_generate: # user defined solvent + # generate solvent box + residue_name = try_ones_best_to_get_residue_name(xyzfile, 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"] + self_solvent.update() - if not molecule.check_exist("frcmod") or not (molecule.check_exist("mol2") and not molecule.check_exist("lib")): - for docker in self.single_molecule_pipeline: - docker.run(molecule) - molecule.number = number - self.solvents.append(molecule) + if not self_solvent.check_exist("frcmod") or not (self_solvent.check_exist("mol2") or self_solvent.check_exist("lib")): + for docker in self.single_molecule_pipeline: + 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]) + system_name = "-".join([m.name for m in self.solutes] + [m.name for m in self.solvents]) solute_numbers = [m.number for m in self.solutes] solvent_numbers = [m.number for m in self.solvents] ''' @@ -239,7 +252,10 @@ def build(self): 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' + ''' + @DEBUG + bug fixed by Fangning Ren on July 1 2024 + ''' system = SolvatedSystem(system_name, solute = self.solutes, solvent = self.solvents, cubesize=self.boxsize, closeness=self.closeness, solute_number = solute_numbers, solvent_number = solvent_numbers, diff --git a/autosolvate/utils/tools.py b/autosolvate/utils/tools.py index 90ed69f..1a88e80 100644 --- a/autosolvate/utils/tools.py +++ b/autosolvate/utils/tools.py @@ -11,6 +11,7 @@ from ..Common import * +# multicomponent utilities def check_multicomponent(filename:str): """ Check if the given file contains multiple molecules @@ -259,6 +260,8 @@ 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 @@ -306,6 +309,92 @@ def updatePDB(obmol:ob.OBMol, pdbpath:str): pyobmol = pybel.Molecule(ob.OBMol(obmol)) pyobmol.write("pdb", pdbpath, overwrite=True) +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 prep2pdb4amber_solvent(mol: object) -> None: + r''' + Output a pdb file for a amber predefined solvent (methanol, chloroform, nma) + ''' + outputfolder = mol.folder + resname = mol.residue_name + pdbname = mol.name + '.pdb' + 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) + with open(os.path.join(mol.folder, "leap_convert.cmd"), "w") as f: + f.write(f"loadAmberPrep {mol.prep}\n") + f.write(f"singlemol = combine { {mol.residue_name} }\n") + f.write(f"savepdb singlemol {pdbpath}\n") + os.system(f"tleap -f {os.path.join(mol.folder, 'leap_convert.cmd')}") + mol.pdb = pdbpath + +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 = None + 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 + + # other functions 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: @@ -374,44 +463,20 @@ 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 = "SLU" + 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/test_water_acn.ipynb b/test_water_acn.ipynb new file mode 100644 index 0000000..c09de38 --- /dev/null +++ b/test_water_acn.ipynb @@ -0,0 +1,85 @@ +{ + "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", + "import os \n", + "ppath = \"/home/fren5/AutoSolvate-update/AutoSolvate\" \n", + "os.chdir(ppath)" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "1 molecule converted\n", + "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()" + ] + } + ], + "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 +} From f4120a4a6ac82065f3f4d70e9dce389bdf752a28 Mon Sep 17 00:00:00 2001 From: fangning-ren Date: Tue, 2 Jul 2024 01:09:37 -0400 Subject: [PATCH 3/9] enabled TIP3P water for mixed solvent --- autosolvate/dockers/_tleap_docker.py | 2 +- autosolvate/multicomponent.py | 5 +- .../tests/refs/multicomponent/MYBOX.inpcrd | 912 --- .../tests/refs/multicomponent/MYBOX.pdb | 2221 ------ .../tests/refs/multicomponent/MYBOX.prmtop | 4697 ----------- .../napthalene-acetonitrile-water.inpcrd | 1512 ++++ .../napthalene-acetonitrile-water.pdb | 3821 +++++++++ .../napthalene-acetonitrile-water.prmtop | 7029 +++++++++++++++++ autosolvate/tests/test_multicomponent.py | 41 +- autosolvate/tests/test_tmc_boxgen.py | 2 +- autosolvate/utils/inputparser.py | 29 + 11 files changed, 12420 insertions(+), 7851 deletions(-) delete mode 100644 autosolvate/tests/refs/multicomponent/MYBOX.inpcrd delete mode 100644 autosolvate/tests/refs/multicomponent/MYBOX.pdb delete mode 100644 autosolvate/tests/refs/multicomponent/MYBOX.prmtop create mode 100644 autosolvate/tests/refs/multicomponent/napthalene-acetonitrile-water.inpcrd create mode 100644 autosolvate/tests/refs/multicomponent/napthalene-acetonitrile-water.pdb create mode 100644 autosolvate/tests/refs/multicomponent/napthalene-acetonitrile-water.prmtop create mode 100644 autosolvate/utils/inputparser.py diff --git a/autosolvate/dockers/_tleap_docker.py b/autosolvate/dockers/_tleap_docker.py index b6ac2bf..bad44ce 100644 --- a/autosolvate/dockers/_tleap_docker.py +++ b/autosolvate/dockers/_tleap_docker.py @@ -208,7 +208,7 @@ def load_solvent_box(self, mol: SolventBox, check: bool = False ) -> None: - if mol.amber_solvent: + if mol.amber_solvent and not mol.name == "water": doc.write('{:<5} {} \n'.format("loadamberparams", mol.frcmod)) return diff --git a/autosolvate/multicomponent.py b/autosolvate/multicomponent.py index 6909023..ff61c9a 100644 --- a/autosolvate/multicomponent.py +++ b/autosolvate/multicomponent.py @@ -121,8 +121,9 @@ 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 and not slv_generate: - 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] 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 @@ -1,912 +0,0 @@ -default_name - 1818 - 57.4400000 54.2900000 55.0000000 57.4400000 55.7100000 55.0000000 - 56.2480000 56.4060000 55.0000000 55.0000000 55.7190000 55.0000000 - 53.7520000 56.4060000 55.0000000 52.5600000 55.7100000 55.0000000 - 52.5600000 54.2900000 55.0000000 53.7520000 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58.8320000 81.5900000 - 73.9470000 58.5330000 80.5630000 73.1590000 59.1880000 81.9980000 - 50.9300000 64.4320000 48.8370000 51.3960000 65.3950000 48.6880000 - 51.3910000 63.9350000 49.6770000 70.5610000 68.3180000 61.6720000 - 71.5780000 68.0220000 61.8810000 70.5540000 69.0360000 60.8650000 - 75.3460000 41.7740000 57.0650000 75.6770000 40.8190000 56.6850000 - 74.8830000 41.6360000 58.0310000 79.2120000 52.7220000 74.6460000 - 78.4120000 53.4470000 74.6050000 79.5710000 52.6380000 75.6610000 - 71.5950000 65.5130000 78.4570000 72.6340000 65.6530000 78.7160000 - 71.0650000 65.1020000 79.3030000 44.7920000 65.9590000 70.7840000 - 45.2440000 65.3990000 71.5890000 44.0820000 65.3320000 70.2650000 - 45.5190000 74.3910000 67.3110000 44.9980000 75.2600000 67.6860000 - 46.0050000 74.6370000 66.3790000 56.6770000 65.2690000 75.0940000 - 56.5370000 66.3330000 74.9720000 56.4370000 64.7660000 74.1690000 - 68.0880000 81.2690000 35.3980000 67.1200000 81.7330000 35.5150000 - 68.1980000 80.9140000 34.3840000 42.2670000 80.6030000 71.2080000 - 42.3530000 79.6630000 70.6830000 43.0180000 81.2890000 70.8440000 - 62.4150000 43.8580000 59.1090000 62.2700000 44.4960000 58.2500000 - 62.8140000 42.9070000 58.7880000 39.1500000 40.9560000 68.6710000 - 38.1320000 41.1630000 68.9650000 39.8140000 41.1750000 69.4930000 - 73.0560000 69.0430000 63.3840000 73.9290000 69.6570000 63.2180000 - 72.9810000 68.8000000 64.4330000 30.1180000 36.8750000 44.5540000 - 30.4630000 35.8770000 44.7810000 29.8670000 37.3860000 45.4720000 - 67.3020000 47.5700000 64.2690000 66.7310000 46.7110000 63.9470000 - 67.8780000 47.9510000 63.4390000 42.6630000 70.6160000 78.1890000 - 42.3360000 71.3030000 78.9560000 41.8030000 70.1760000 77.7080000 - 56.0000000 56.0000000 56.0000000 90.0000000 90.0000000 90.0000000 diff --git a/autosolvate/tests/refs/multicomponent/MYBOX.pdb b/autosolvate/tests/refs/multicomponent/MYBOX.pdb 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/MYBOX.prmtop b/autosolvate/tests/refs/multicomponent/MYBOX.prmtop deleted file mode 100644 index 1900d2b..0000000 --- a/autosolvate/tests/refs/multicomponent/MYBOX.prmtop +++ /dev/null @@ -1,4697 +0,0 @@ -%VERSION VERSION_STAMP = V0001.000 DATE = 06/13/24 12:09:04 -%FLAG TITLE -%FORMAT(20a4) -default_name -%FLAG POINTERS -%FORMAT(10I8) - 1818 8 1008 411 1416 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ACE ACE ACE ACE ACE ACE -ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE -ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE -ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE ACE 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 -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 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 WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT -WAT -%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 - 673 679 685 691 697 703 709 715 721 727 - 733 739 745 751 757 763 769 775 781 787 - 793 799 805 811 817 823 829 835 841 847 - 853 859 865 871 877 883 889 895 901 907 - 913 919 925 931 937 943 949 955 961 967 - 973 979 985 991 997 1003 1009 1015 1021 1027 - 1033 1039 1045 1051 1057 1063 1069 1075 1081 1087 - 1093 1099 1105 1111 1117 1123 1129 1135 1141 1147 - 1153 1159 1165 1171 1177 1183 1189 1195 1201 1207 - 1213 1219 1222 1225 1228 1231 1234 1237 1240 1243 - 1246 1249 1252 1255 1258 1261 1264 1267 1270 1273 - 1276 1279 1282 1285 1288 1291 1294 1297 1300 1303 - 1306 1309 1312 1315 1318 1321 1324 1327 1330 1333 - 1336 1339 1342 1345 1348 1351 1354 1357 1360 1363 - 1366 1369 1372 1375 1378 1381 1384 1387 1390 1393 - 1396 1399 1402 1405 1408 1411 1414 1417 1420 1423 - 1426 1429 1432 1435 1438 1441 1444 1447 1450 1453 - 1456 1459 1462 1465 1468 1471 1474 1477 1480 1483 - 1486 1489 1492 1495 1498 1501 1504 1507 1510 1513 - 1516 1519 1522 1525 1528 1531 1534 1537 1540 1543 - 1546 1549 1552 1555 1558 1561 1564 1567 1570 1573 - 1576 1579 1582 1585 1588 1591 1594 1597 1600 1603 - 1606 1609 1612 1615 1618 1621 1624 1627 1630 1633 - 1636 1639 1642 1645 1648 1651 1654 1657 1660 1663 - 1666 1669 1672 1675 1678 1681 1684 1687 1690 1693 - 1696 1699 1702 1705 1708 1711 1714 1717 1720 1723 - 1726 1729 1732 1735 1738 1741 1744 1747 1750 1753 - 1756 1759 1762 1765 1768 1771 1774 1777 1780 1783 - 1786 1789 1792 1795 1798 1801 1804 1807 1810 1813 - 1816 -%FLAG BOND_FORCE_CONSTANT -%FORMAT(5E16.8) - 3.45800000E+02 4.61100000E+02 3.30600000E+02 3.71600000E+02 9.54600000E+02 - 3.71400000E+02 -%FLAG BOND_EQUIL_VALUE -%FORMAT(5E16.8) - 1.08600000E+00 1.39840000E+00 1.09690000E+00 1.46710000E+00 1.15350000E+00 - 9.73000000E-01 -%FLAG ANGLE_FORCE_CONSTANT -%FORMAT(5E16.8) - 4.82000000E+01 6.66000000E+01 3.94000000E+01 4.84000000E+01 5.80000000E+01 - 4.16000000E+01 -%FLAG ANGLE_EQUIL_VALUE -%FORMAT(5E16.8) - 2.09230160E+00 2.09474507E+00 1.87762601E+00 1.90956555E+00 3.11681031E+00 - 1.85860192E+00 -%FLAG DIHEDRAL_FORCE_CONSTANT -%FORMAT(5E16.8) - 3.62500000E+00 0.00000000E+00 1.10000000E+00 -%FLAG DIHEDRAL_PERIODICITY -%FORMAT(5E16.8) - 2.00000000E+00 2.00000000E+00 2.00000000E+00 -%FLAG DIHEDRAL_PHASE -%FORMAT(5E16.8) - 3.14159400E+00 3.14159400E+00 3.14159400E+00 -%FLAG SCEE_SCALE_FACTOR -%FORMAT(5E16.8) - 1.20000000E+00 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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 C3N 2 15.503 18.140 19.442 1.00 0.00 +ATOM 20 C2 C3N 2 16.153 17.232 19.417 1.00 0.00 +ATOM 21 C3 C3N 2 16.879 15.996 19.464 1.00 0.00 +ATOM 22 H4 C3N 2 16.321 15.194 19.111 1.00 0.00 +ATOM 23 H5 C3N 2 17.753 16.005 18.818 1.00 0.00 +ATOM 24 H6 C3N 2 17.185 15.824 20.503 1.00 0.00 +TER +ATOM 25 N1 C3N 3 26.743 11.881 10.295 1.00 0.00 +ATOM 26 C2 C3N 3 27.283 11.060 9.764 1.00 0.00 +ATOM 27 C3 C3N 3 28.027 9.961 9.219 1.00 0.00 +ATOM 28 H4 C3N 3 27.779 9.055 9.662 1.00 0.00 +ATOM 29 H5 C3N 3 27.812 9.799 8.165 1.00 0.00 +ATOM 30 H6 C3N 3 29.094 10.176 9.352 1.00 0.00 +TER +ATOM 31 N1 C3N 4 8.263 9.336 19.291 1.00 0.00 +ATOM 32 C2 C3N 4 8.742 8.401 19.668 1.00 0.00 +ATOM 33 C3 C3N 4 9.350 7.146 20.010 1.00 0.00 +ATOM 34 H4 C3N 4 10.181 6.936 19.425 1.00 0.00 +ATOM 35 H5 C3N 4 9.740 7.139 21.025 1.00 0.00 +ATOM 36 H6 C3N 4 8.591 6.362 19.897 1.00 0.00 +TER +ATOM 37 N1 C3N 5 20.100 21.631 13.842 1.00 0.00 +ATOM 38 C2 C3N 5 19.576 22.456 13.302 1.00 0.00 +ATOM 39 C3 C3N 5 18.998 23.611 12.676 1.00 0.00 +ATOM 40 H4 C3N 5 19.702 24.179 12.166 1.00 0.00 +ATOM 41 H5 C3N 5 18.276 23.346 11.907 1.00 0.00 +ATOM 42 H6 C3N 5 18.511 24.209 13.455 1.00 0.00 +TER +ATOM 43 N1 C3N 6 9.658 20.120 2.165 1.00 0.00 +ATOM 44 C2 C3N 6 10.669 20.012 2.627 1.00 0.00 +ATOM 45 C3 C3N 6 11.962 20.022 3.249 1.00 0.00 +ATOM 46 H4 C3N 6 11.940 20.427 4.205 1.00 0.00 +ATOM 47 H5 C3N 6 12.354 19.019 3.403 1.00 0.00 +ATOM 48 H6 C3N 6 12.642 20.593 2.604 1.00 0.00 +TER +ATOM 49 N1 C3N 7 24.741 13.868 17.911 1.00 0.00 +ATOM 50 C2 C3N 7 25.279 12.947 18.241 1.00 0.00 +ATOM 51 C3 C3N 7 25.958 11.817 18.807 1.00 0.00 +ATOM 52 H4 C3N 7 25.405 11.356 19.555 1.00 0.00 +ATOM 53 H5 C3N 7 26.119 11.025 18.080 1.00 0.00 +ATOM 54 H6 C3N 7 26.922 12.165 19.200 1.00 0.00 +TER +ATOM 55 N1 C3N 8 11.442 21.797 7.464 1.00 0.00 +ATOM 56 C2 C3N 8 12.520 21.509 7.487 1.00 0.00 +ATOM 57 C3 C3N 8 13.933 21.273 7.584 1.00 0.00 +ATOM 58 H4 C3N 8 14.286 21.374 8.555 1.00 0.00 +ATOM 59 H5 C3N 8 14.201 20.254 7.316 1.00 0.00 +ATOM 60 H6 C3N 8 14.439 21.980 6.915 1.00 0.00 +TER +ATOM 61 N1 C3N 9 5.933 30.005 25.457 1.00 0.00 +ATOM 62 C2 C3N 9 5.832 29.126 26.138 1.00 0.00 +ATOM 63 C3 C3N 9 5.731 28.092 27.128 1.00 0.00 +ATOM 64 H4 C3N 9 5.044 28.321 27.872 1.00 0.00 +ATOM 65 H5 C3N 9 5.362 27.158 26.714 1.00 0.00 +ATOM 66 H6 C3N 9 6.729 27.940 27.559 1.00 0.00 +TER +ATOM 67 N1 C3N 10 21.227 17.900 19.279 1.00 0.00 +ATOM 68 C2 C3N 10 20.586 18.458 20.003 1.00 0.00 +ATOM 69 C3 C3N 10 19.876 19.162 21.033 1.00 0.00 +ATOM 70 H4 C3N 10 20.413 19.970 21.403 1.00 0.00 +ATOM 71 H5 C3N 10 18.955 19.609 20.668 1.00 0.00 +ATOM 72 H6 C3N 10 19.652 18.449 21.836 1.00 0.00 +TER +ATOM 73 N1 C3N 11 21.599 19.538 8.143 1.00 0.00 +ATOM 74 C2 C3N 11 21.329 20.543 7.737 1.00 0.00 +ATOM 75 C3 C3N 11 21.090 21.811 7.110 1.00 0.00 +ATOM 76 H4 C3N 11 20.902 21.723 6.093 1.00 0.00 +ATOM 77 H5 C3N 11 20.199 22.301 7.495 1.00 0.00 +ATOM 78 H6 C3N 11 21.969 22.445 7.286 1.00 0.00 +TER +ATOM 79 N1 C3N 12 14.671 4.977 22.208 1.00 0.00 +ATOM 80 C2 C3N 12 14.354 6.044 22.114 1.00 0.00 +ATOM 81 C3 C3N 12 14.022 7.440 22.121 1.00 0.00 +ATOM 82 H4 C3N 12 14.862 8.047 22.182 1.00 0.00 +ATOM 83 H5 C3N 12 13.542 7.756 21.198 1.00 0.00 +ATOM 84 H6 C3N 12 13.353 7.623 22.971 1.00 0.00 +TER +ATOM 85 N1 C3N 13 11.522 18.052 27.219 1.00 0.00 +ATOM 86 C2 C3N 13 11.815 19.060 26.841 1.00 0.00 +ATOM 87 C3 C3N 13 12.097 20.415 26.460 1.00 0.00 +ATOM 88 H4 C3N 13 12.406 20.997 27.263 1.00 0.00 +ATOM 89 H5 C3N 13 12.926 20.483 25.759 1.00 0.00 +ATOM 90 H6 C3N 13 11.190 20.834 26.007 1.00 0.00 +TER +ATOM 91 N1 C3N 14 25.600 21.577 16.330 1.00 0.00 +ATOM 92 C2 C3N 14 24.755 21.320 17.013 1.00 0.00 +ATOM 93 C3 C3N 14 23.762 21.025 18.006 1.00 0.00 +ATOM 94 H4 C3N 14 23.608 21.816 18.661 1.00 0.00 +ATOM 95 H5 C3N 14 22.779 20.856 17.571 1.00 0.00 +ATOM 96 H6 C3N 14 24.086 20.130 18.552 1.00 0.00 +TER +ATOM 97 N1 C3N 15 12.431 27.071 27.931 1.00 0.00 +ATOM 98 C2 C3N 15 13.136 27.623 27.264 1.00 0.00 +ATOM 99 C3 C3N 15 14.004 28.458 26.485 1.00 0.00 +ATOM 100 H4 C3N 15 14.666 29.002 27.072 1.00 0.00 +ATOM 101 H5 C3N 15 14.655 27.882 25.831 1.00 0.00 +ATOM 102 H6 C3N 15 13.378 29.132 25.887 1.00 0.00 +TER +ATOM 103 N1 C3N 16 17.312 8.622 26.068 1.00 0.00 +ATOM 104 C2 C3N 16 17.158 8.739 27.167 1.00 0.00 +ATOM 105 C3 C3N 16 17.024 8.752 28.596 1.00 0.00 +ATOM 106 H4 C3N 16 17.929 8.595 29.081 1.00 0.00 +ATOM 107 H5 C3N 16 16.695 9.718 28.972 1.00 0.00 +ATOM 108 H6 C3N 16 16.299 7.977 28.875 1.00 0.00 +TER +ATOM 109 N1 C3N 17 4.735 1.677 24.678 1.00 0.00 +ATOM 110 C2 C3N 17 4.305 2.503 24.062 1.00 0.00 +ATOM 111 C3 C3N 17 3.888 3.632 23.280 1.00 0.00 +ATOM 112 H4 C3N 17 4.510 3.802 22.466 1.00 0.00 +ATOM 113 H5 C3N 17 2.909 3.484 22.831 1.00 0.00 +ATOM 114 H6 C3N 17 3.867 4.509 23.939 1.00 0.00 +TER +ATOM 115 N1 C3N 18 21.147 3.001 10.983 1.00 0.00 +ATOM 116 C2 C3N 18 20.604 3.976 10.986 1.00 0.00 +ATOM 117 C3 C3N 18 19.803 5.163 11.079 1.00 0.00 +ATOM 118 H4 C3N 18 19.617 5.440 12.063 1.00 0.00 +ATOM 119 H5 C3N 18 20.301 6.032 10.656 1.00 0.00 +ATOM 120 H6 C3N 18 18.862 4.977 10.547 1.00 0.00 +TER +ATOM 121 N1 C3N 19 16.930 26.849 14.525 1.00 0.00 +ATOM 122 C2 C3N 19 16.265 26.061 14.097 1.00 0.00 +ATOM 123 C3 C3N 19 15.303 25.154 13.540 1.00 0.00 +ATOM 124 H4 C3N 19 14.897 25.503 12.651 1.00 0.00 +ATOM 125 H5 C3N 19 15.745 24.200 13.264 1.00 0.00 +ATOM 126 H6 C3N 19 14.515 24.997 14.288 1.00 0.00 +TER +ATOM 127 N1 C3N 20 4.179 4.884 13.678 1.00 0.00 +ATOM 128 C2 C3N 20 4.739 5.343 12.828 1.00 0.00 +ATOM 129 C3 C3N 20 5.413 6.066 11.788 1.00 0.00 +ATOM 130 H4 C3N 20 6.050 6.797 12.162 1.00 0.00 +ATOM 131 H5 C3N 20 6.069 5.430 11.199 1.00 0.00 +ATOM 132 H6 C3N 20 4.650 6.515 11.141 1.00 0.00 +TER +ATOM 133 N1 C3N 21 11.341 25.907 19.368 1.00 0.00 +ATOM 134 C2 C3N 21 12.325 25.423 19.158 1.00 0.00 +ATOM 135 C3 C3N 21 13.512 24.692 18.817 1.00 0.00 +ATOM 136 H4 C3N 21 13.584 24.507 17.797 1.00 0.00 +ATOM 137 H5 C3N 21 14.419 25.248 19.043 1.00 0.00 +ATOM 138 H6 C3N 21 13.502 23.751 19.379 1.00 0.00 +TER +ATOM 139 N1 C3N 22 22.100 10.656 27.514 1.00 0.00 +ATOM 140 C2 C3N 22 23.080 10.792 26.998 1.00 0.00 +ATOM 141 C3 C3N 22 24.379 11.060 26.448 1.00 0.00 +ATOM 142 H4 C3N 22 25.143 10.865 27.123 1.00 0.00 +ATOM 143 H5 C3N 22 24.611 10.415 25.603 1.00 0.00 +ATOM 144 H6 C3N 22 24.402 12.110 26.132 1.00 0.00 +TER +ATOM 145 N1 C3N 23 1.435 4.617 0.275 1.00 0.00 +ATOM 146 C2 C3N 23 1.346 3.813 1.043 1.00 0.00 +ATOM 147 C3 C3N 23 1.367 2.729 1.984 1.00 0.00 +ATOM 148 H4 C3N 23 2.223 2.730 2.572 1.00 0.00 +ATOM 149 H5 C3N 23 0.557 2.793 2.707 1.00 0.00 +ATOM 150 H6 C3N 23 1.289 1.791 1.420 1.00 0.00 +TER +ATOM 151 N1 C3N 24 23.673 21.199 28.150 1.00 0.00 +ATOM 152 C2 C3N 24 22.642 21.620 28.230 1.00 0.00 +ATOM 153 C3 C3N 24 21.269 22.019 28.358 1.00 0.00 +ATOM 154 H4 C3N 24 20.843 21.695 29.248 1.00 0.00 +ATOM 155 H5 C3N 24 21.155 23.099 28.395 1.00 0.00 +ATOM 156 H6 C3N 24 20.719 21.615 27.498 1.00 0.00 +TER +ATOM 157 N1 C3N 25 14.092 21.129 10.272 1.00 0.00 +ATOM 158 C2 C3N 25 13.515 21.865 9.663 1.00 0.00 +ATOM 159 C3 C3N 25 12.678 22.822 8.997 1.00 0.00 +ATOM 160 H4 C3N 25 12.532 23.682 9.561 1.00 0.00 +ATOM 161 H5 C3N 25 13.123 23.190 8.076 1.00 0.00 +ATOM 162 H6 C3N 25 11.718 22.336 8.780 1.00 0.00 +TER +ATOM 163 N1 C3N 26 23.655 18.914 12.172 1.00 0.00 +ATOM 164 C2 C3N 26 23.449 19.545 11.274 1.00 0.00 +ATOM 165 C3 C3N 26 23.218 20.476 10.207 1.00 0.00 +ATOM 166 H4 C3N 26 24.031 21.099 10.041 1.00 0.00 +ATOM 167 H5 C3N 26 23.074 19.980 9.250 1.00 0.00 +ATOM 168 H6 C3N 26 22.327 21.064 10.459 1.00 0.00 +TER +ATOM 169 N1 C3N 27 16.791 24.805 4.629 1.00 0.00 +ATOM 170 C2 C3N 27 15.817 25.330 4.781 1.00 0.00 +ATOM 171 C3 C3N 27 14.524 25.886 5.060 1.00 0.00 +ATOM 172 H4 C3N 27 14.325 25.936 6.078 1.00 0.00 +ATOM 173 H5 C3N 27 14.438 26.919 4.731 1.00 0.00 +ATOM 174 H6 C3N 27 13.774 25.268 4.551 1.00 0.00 +TER +ATOM 175 N1 C3N 28 15.384 11.343 26.859 1.00 0.00 +ATOM 176 C2 C3N 28 15.768 12.381 26.713 1.00 0.00 +ATOM 177 C3 C3N 28 16.122 13.752 26.475 1.00 0.00 +ATOM 178 H4 C3N 28 15.485 14.415 26.957 1.00 0.00 +ATOM 179 H5 C3N 28 17.102 14.000 26.874 1.00 0.00 +ATOM 180 H6 C3N 28 16.106 13.921 25.392 1.00 0.00 +TER +ATOM 181 N1 C3N 29 6.805 18.631 14.315 1.00 0.00 +ATOM 182 C2 C3N 29 7.832 18.652 14.752 1.00 0.00 +ATOM 183 C3 C3N 29 9.153 18.828 15.285 1.00 0.00 +ATOM 184 H4 C3N 29 9.191 19.567 16.014 1.00 0.00 +ATOM 185 H5 C3N 29 9.513 17.940 15.799 1.00 0.00 +ATOM 186 H6 C3N 29 9.822 19.074 14.452 1.00 0.00 +TER +ATOM 187 N1 C3N 30 1.779 22.218 27.496 1.00 0.00 +ATOM 188 C2 C3N 30 2.609 22.892 27.817 1.00 0.00 +ATOM 189 C3 C3N 30 3.686 23.802 28.084 1.00 0.00 +ATOM 190 H4 C3N 30 3.483 24.765 27.754 1.00 0.00 +ATOM 191 H5 C3N 30 3.866 23.928 29.149 1.00 0.00 +ATOM 192 H6 C3N 30 4.588 23.410 27.599 1.00 0.00 +TER +ATOM 193 N1 C3N 31 1.855 15.877 11.790 1.00 0.00 +ATOM 194 C2 C3N 31 1.671 14.994 11.132 1.00 0.00 +ATOM 195 C3 C3N 31 1.312 13.933 10.234 1.00 0.00 +ATOM 196 H4 C3N 31 1.198 14.262 9.256 1.00 0.00 +ATOM 197 H5 C3N 31 2.087 13.173 10.162 1.00 0.00 +ATOM 198 H6 C3N 31 0.381 13.482 10.600 1.00 0.00 +TER +ATOM 199 N1 C3N 32 26.828 7.147 25.004 1.00 0.00 +ATOM 200 C2 C3N 32 25.990 6.746 24.385 1.00 0.00 +ATOM 201 C3 C3N 32 25.013 6.216 23.477 1.00 0.00 +ATOM 202 H4 C3N 32 25.304 5.307 23.067 1.00 0.00 +ATOM 203 H5 C3N 32 24.072 5.986 23.970 1.00 0.00 +ATOM 204 H6 C3N 32 24.848 6.960 22.688 1.00 0.00 +TER +ATOM 205 N1 C3N 33 22.061 3.810 1.640 1.00 0.00 +ATOM 206 C2 C3N 33 22.052 4.662 2.360 1.00 0.00 +ATOM 207 C3 C3N 33 21.900 5.714 3.326 1.00 0.00 +ATOM 208 H4 C3N 33 21.644 5.355 4.266 1.00 0.00 +ATOM 209 H5 C3N 33 22.828 6.253 3.499 1.00 0.00 +ATOM 210 H6 C3N 33 21.131 6.404 2.955 1.00 0.00 +TER +ATOM 211 N1 C3N 34 9.464 11.947 19.771 1.00 0.00 +ATOM 212 C2 C3N 34 10.123 11.132 20.157 1.00 0.00 +ATOM 213 C3 C3N 34 11.069 10.193 20.688 1.00 0.00 +ATOM 214 H4 C3N 34 11.360 10.427 21.657 1.00 0.00 +ATOM 215 H5 C3N 34 10.653 9.192 20.777 1.00 0.00 +ATOM 216 H6 C3N 34 11.939 10.176 20.019 1.00 0.00 +TER +ATOM 217 N1 C3N 35 3.285 9.730 10.657 1.00 0.00 +ATOM 218 C2 C3N 35 2.428 10.085 11.278 1.00 0.00 +ATOM 219 C3 C3N 35 1.339 10.412 12.154 1.00 0.00 +ATOM 220 H4 C3N 35 1.608 10.363 13.156 1.00 0.00 +ATOM 221 H5 C3N 35 1.000 11.437 12.028 1.00 0.00 +ATOM 222 H6 C3N 35 0.516 9.718 11.942 1.00 0.00 +TER +ATOM 223 N1 C3N 36 11.047 3.029 20.704 1.00 0.00 +ATOM 224 C2 C3N 36 10.008 3.000 20.295 1.00 0.00 +ATOM 225 C3 C3N 36 8.696 3.107 19.724 1.00 0.00 +ATOM 226 H4 C3N 36 8.719 3.403 18.729 1.00 0.00 +ATOM 227 H5 C3N 36 8.178 2.152 19.697 1.00 0.00 +ATOM 228 H6 C3N 36 8.123 3.824 20.326 1.00 0.00 +TER +ATOM 229 N1 C3N 37 11.011 23.442 7.859 1.00 0.00 +ATOM 230 C2 C3N 37 11.812 23.587 7.094 1.00 0.00 +ATOM 231 C3 C3N 37 12.782 23.910 6.087 1.00 0.00 +ATOM 232 H4 C3N 37 13.280 24.799 6.286 1.00 0.00 +ATOM 233 H5 C3N 37 13.581 23.174 6.031 1.00 0.00 +ATOM 234 H6 C3N 37 12.261 23.968 5.123 1.00 0.00 +TER +ATOM 235 N1 C3N 38 18.120 9.768 26.391 1.00 0.00 +ATOM 236 C2 C3N 38 18.640 9.993 25.429 1.00 0.00 +ATOM 237 C3 C3N 38 19.383 10.154 24.212 1.00 0.00 +ATOM 238 H4 C3N 38 19.300 9.330 23.585 1.00 0.00 +ATOM 239 H5 C3N 38 19.013 10.978 23.607 1.00 0.00 +ATOM 240 H6 C3N 38 20.433 10.330 24.479 1.00 0.00 +TER +ATOM 241 N1 C3N 39 11.203 21.771 24.950 1.00 0.00 +ATOM 242 C2 C3N 39 11.994 21.575 24.188 1.00 0.00 +ATOM 243 C3 C3N 39 12.909 21.361 23.102 1.00 0.00 +ATOM 244 H4 C3N 39 12.997 22.194 22.488 1.00 0.00 +ATOM 245 H5 C3N 39 13.925 21.186 23.446 1.00 0.00 +ATOM 246 H6 C3N 39 12.555 20.495 22.529 1.00 0.00 +TER +ATOM 247 N1 C3N 40 17.358 5.270 29.751 1.00 0.00 +ATOM 248 C2 C3N 40 17.585 5.437 28.671 1.00 0.00 +ATOM 249 C3 C3N 40 17.736 5.706 27.270 1.00 0.00 +ATOM 250 H4 C3N 40 17.513 6.691 27.028 1.00 0.00 +ATOM 251 H5 C3N 40 18.762 5.584 26.933 1.00 0.00 +ATOM 252 H6 C3N 40 17.080 5.018 26.722 1.00 0.00 +TER +ATOM 253 N1 C3N 41 25.938 23.397 2.985 1.00 0.00 +ATOM 254 C2 C3N 41 26.605 23.303 3.875 1.00 0.00 +ATOM 255 C3 C3N 41 27.371 23.280 5.089 1.00 0.00 +ATOM 256 H4 C3N 41 26.793 23.041 5.918 1.00 0.00 +ATOM 257 H5 C3N 41 28.138 22.510 5.079 1.00 0.00 +ATOM 258 H6 C3N 41 27.835 24.266 5.214 1.00 0.00 +TER +ATOM 259 N1 C3N 42 10.180 16.098 24.380 1.00 0.00 +ATOM 260 C2 C3N 42 11.246 15.900 24.647 1.00 0.00 +ATOM 261 C3 C3N 42 12.576 15.670 25.135 1.00 0.00 +ATOM 262 H4 C3N 42 12.605 14.953 25.885 1.00 0.00 +ATOM 263 H5 C3N 42 13.234 15.269 24.368 1.00 0.00 +ATOM 264 H6 C3N 42 12.970 16.627 25.501 1.00 0.00 +TER +ATOM 265 N1 C3N 43 16.531 22.218 25.470 1.00 0.00 +ATOM 266 C2 C3N 43 15.612 22.656 25.012 1.00 0.00 +ATOM 267 C3 C3N 43 14.507 23.351 24.416 1.00 0.00 +ATOM 268 H4 C3N 43 14.768 23.827 23.531 1.00 0.00 +ATOM 269 H5 C3N 43 13.706 22.678 24.119 1.00 0.00 +ATOM 270 H6 C3N 43 14.131 24.077 25.147 1.00 0.00 +TER +ATOM 271 N1 C3N 44 24.641 27.990 16.589 1.00 0.00 +ATOM 272 C2 C3N 44 24.626 28.362 15.537 1.00 0.00 +ATOM 273 C3 C3N 44 24.461 28.797 14.179 1.00 0.00 +ATOM 274 H4 C3N 44 23.664 29.453 14.066 1.00 0.00 +ATOM 275 H5 C3N 44 25.316 29.365 13.820 1.00 0.00 +ATOM 276 H6 C3N 44 24.317 27.906 13.555 1.00 0.00 +TER +ATOM 277 N1 C3N 45 10.583 21.945 9.889 1.00 0.00 +ATOM 278 C2 C3N 45 10.763 21.414 10.854 1.00 0.00 +ATOM 279 C3 C3N 45 11.040 20.865 12.151 1.00 0.00 +ATOM 280 H4 C3N 45 10.545 21.372 12.910 1.00 0.00 +ATOM 281 H5 C3N 45 10.686 19.842 12.251 1.00 0.00 +ATOM 282 H6 C3N 45 12.125 20.901 12.308 1.00 0.00 +TER +ATOM 283 N1 C3N 46 20.283 5.771 4.008 1.00 0.00 +ATOM 284 C2 C3N 46 20.015 4.847 4.573 1.00 0.00 +ATOM 285 C3 C3N 46 19.791 3.685 5.386 1.00 0.00 +ATOM 286 H4 C3N 46 19.743 3.912 6.398 1.00 0.00 +ATOM 287 H5 C3N 46 18.831 3.216 5.181 1.00 0.00 +ATOM 288 H6 C3N 46 20.603 2.974 5.189 1.00 0.00 +TER +ATOM 289 N1 C3N 47 3.371 19.854 17.825 1.00 0.00 +ATOM 290 C2 C3N 47 2.675 20.558 17.307 1.00 0.00 +ATOM 291 C3 C3N 47 1.903 21.546 16.609 1.00 0.00 +ATOM 292 H4 C3N 47 2.252 21.715 15.646 1.00 0.00 +ATOM 293 H5 C3N 47 0.872 21.234 16.458 1.00 0.00 +ATOM 294 H6 C3N 47 1.930 22.472 17.197 1.00 0.00 +TER +ATOM 295 N1 C3N 48 16.852 15.776 25.701 1.00 0.00 +ATOM 296 C2 C3N 48 16.682 15.694 26.801 1.00 0.00 +ATOM 297 C3 C3N 48 16.614 15.587 28.231 1.00 0.00 +ATOM 298 H4 C3N 48 17.159 16.329 28.711 1.00 0.00 +ATOM 299 H5 C3N 48 15.604 15.724 28.609 1.00 0.00 +ATOM 300 H6 C3N 48 16.985 14.593 28.512 1.00 0.00 +TER +ATOM 301 N1 C3N 49 11.019 4.754 3.332 1.00 0.00 +ATOM 302 C2 C3N 49 11.937 4.262 3.734 1.00 0.00 +ATOM 303 C3 C3N 49 13.163 3.768 4.292 1.00 0.00 +ATOM 304 H4 C3N 49 13.295 4.059 5.281 1.00 0.00 +ATOM 305 H5 C3N 49 13.189 2.682 4.338 1.00 0.00 +ATOM 306 H6 C3N 49 13.989 4.135 3.670 1.00 0.00 +TER +ATOM 307 N1 C3N 50 15.485 0.390 11.458 1.00 0.00 +ATOM 308 C2 C3N 50 16.107 1.097 12.057 1.00 0.00 +ATOM 309 C3 C3N 50 16.777 2.054 12.890 1.00 0.00 +ATOM 310 H4 C3N 50 16.536 1.944 13.894 1.00 0.00 +ATOM 311 H5 C3N 50 17.858 1.935 12.871 1.00 0.00 +ATOM 312 H6 C3N 50 16.506 3.057 12.537 1.00 0.00 +TER +ATOM 313 N1 C3N 51 11.621 18.616 25.282 1.00 0.00 +ATOM 314 C2 C3N 51 10.822 19.238 25.754 1.00 0.00 +ATOM 315 C3 C3N 51 9.739 19.907 26.415 1.00 0.00 +ATOM 316 H4 C3N 51 9.686 19.675 27.426 1.00 0.00 +ATOM 317 H5 C3N 51 9.853 20.989 26.404 1.00 0.00 +ATOM 318 H6 C3N 51 8.808 19.626 25.906 1.00 0.00 +TER +ATOM 319 N1 C3N 52 3.608 14.891 4.468 1.00 0.00 +ATOM 320 C2 C3N 52 4.022 15.844 4.059 1.00 0.00 +ATOM 321 C3 C3N 52 4.662 16.984 3.467 1.00 0.00 +ATOM 322 H4 C3N 52 4.764 16.892 2.438 1.00 0.00 +ATOM 323 H5 C3N 52 4.079 17.894 3.588 1.00 0.00 +ATOM 324 H6 C3N 52 5.643 17.105 3.942 1.00 0.00 +TER +ATOM 325 N1 C3N 53 14.186 1.272 20.691 1.00 0.00 +ATOM 326 C2 C3N 53 15.137 1.368 20.114 1.00 0.00 +ATOM 327 C3 C3N 53 16.319 1.364 19.299 1.00 0.00 +ATOM 328 H4 C3N 53 16.101 1.323 18.285 1.00 0.00 +ATOM 329 H5 C3N 53 16.895 2.280 19.403 1.00 0.00 +ATOM 330 H6 C3N 53 16.931 0.504 19.597 1.00 0.00 +TER +ATOM 331 N1 C3N 54 11.036 16.126 8.021 1.00 0.00 +ATOM 332 C2 C3N 54 11.534 16.796 7.279 1.00 0.00 +ATOM 333 C3 C3N 54 12.073 17.606 6.225 1.00 0.00 +ATOM 334 H4 C3N 54 11.352 18.198 5.771 1.00 0.00 +ATOM 335 H5 C3N 54 12.805 18.323 6.588 1.00 0.00 +ATOM 336 H6 C3N 54 12.540 16.937 5.491 1.00 0.00 +TER +ATOM 337 N1 C3N 55 19.500 29.494 21.350 1.00 0.00 +ATOM 338 C2 C3N 55 18.497 29.183 21.731 1.00 0.00 +ATOM 339 C3 C3N 55 17.207 28.914 22.299 1.00 0.00 +ATOM 340 H4 C3N 55 16.534 29.688 22.139 1.00 0.00 +ATOM 341 H5 C3N 55 16.725 28.054 21.841 1.00 0.00 +ATOM 342 H6 C3N 55 17.342 28.737 23.373 1.00 0.00 +TER +ATOM 343 N1 C3N 56 11.858 13.305 23.386 1.00 0.00 +ATOM 344 C2 C3N 56 12.676 13.967 23.014 1.00 0.00 +ATOM 345 C3 C3N 56 13.622 14.926 22.517 1.00 0.00 +ATOM 346 H4 C3N 56 13.604 15.816 23.052 1.00 0.00 +ATOM 347 H5 C3N 56 14.649 14.585 22.620 1.00 0.00 +ATOM 348 H6 C3N 56 13.395 15.107 21.459 1.00 0.00 +TER +ATOM 349 N1 C3N 57 5.625 8.938 0.130 1.00 0.00 +ATOM 350 C2 C3N 57 5.092 8.817 1.103 1.00 0.00 +ATOM 351 C3 C3N 57 4.302 8.756 2.300 1.00 0.00 +ATOM 352 H4 C3N 57 3.316 8.488 2.112 1.00 0.00 +ATOM 353 H5 C3N 57 4.650 7.988 2.987 1.00 0.00 +ATOM 354 H6 C3N 57 4.348 9.739 2.785 1.00 0.00 +TER +ATOM 355 N1 C3N 58 27.325 18.105 10.500 1.00 0.00 +ATOM 356 C2 C3N 58 26.623 17.328 10.888 1.00 0.00 +ATOM 357 C3 C3N 58 25.837 16.278 11.471 1.00 0.00 +ATOM 358 H4 C3N 58 25.857 16.297 12.509 1.00 0.00 +ATOM 359 H5 C3N 58 24.780 16.371 11.232 1.00 0.00 +ATOM 360 H6 C3N 58 26.221 15.321 11.096 1.00 0.00 +TER +ATOM 361 N1 C3N 59 18.090 20.218 3.356 1.00 0.00 +ATOM 362 C2 C3N 59 17.714 19.168 3.413 1.00 0.00 +ATOM 363 C3 C3N 59 17.377 17.775 3.491 1.00 0.00 +ATOM 364 H4 C3N 59 17.819 17.305 4.305 1.00 0.00 +ATOM 365 H5 C3N 59 16.313 17.616 3.648 1.00 0.00 +ATOM 366 H6 C3N 59 17.691 17.300 2.554 1.00 0.00 +TER +ATOM 367 N1 C3N 60 15.178 30.000 9.590 1.00 0.00 +ATOM 368 C2 C3N 60 14.755 29.270 8.859 1.00 0.00 +ATOM 369 C3 C3N 60 14.354 28.303 7.877 1.00 0.00 +ATOM 370 H4 C3N 60 14.825 27.387 8.007 1.00 0.00 +ATOM 371 H5 C3N 60 13.296 28.061 7.944 1.00 0.00 +ATOM 372 H6 C3N 60 14.580 28.716 6.886 1.00 0.00 +TER +ATOM 373 N1 C3N 61 13.275 25.022 27.141 1.00 0.00 +ATOM 374 C2 C3N 61 13.862 24.090 27.323 1.00 0.00 +ATOM 375 C3 C3N 61 14.611 22.927 27.704 1.00 0.00 +ATOM 376 H4 C3N 61 14.116 22.351 28.412 1.00 0.00 +ATOM 377 H5 C3N 61 14.761 22.241 26.874 1.00 0.00 +ATOM 378 H6 C3N 61 15.581 23.262 28.091 1.00 0.00 +TER +ATOM 379 N1 C3N 62 21.808 22.764 13.673 1.00 0.00 +ATOM 380 C2 C3N 62 22.234 22.389 14.635 1.00 0.00 +ATOM 381 C3 C3N 62 22.797 22.053 15.911 1.00 0.00 +ATOM 382 H4 C3N 62 22.287 22.496 16.699 1.00 0.00 +ATOM 383 H5 C3N 62 22.729 20.989 16.126 1.00 0.00 +ATOM 384 H6 C3N 62 23.849 22.366 15.908 1.00 0.00 +TER +ATOM 385 N1 C3N 63 13.888 10.456 14.816 1.00 0.00 +ATOM 386 C2 C3N 63 13.418 9.481 14.543 1.00 0.00 +ATOM 387 C3 C3N 63 12.743 8.302 14.081 1.00 0.00 +ATOM 388 H4 C3N 63 12.906 8.122 13.071 1.00 0.00 +ATOM 389 H5 C3N 63 13.107 7.400 14.566 1.00 0.00 +ATOM 390 H6 C3N 63 11.671 8.426 14.282 1.00 0.00 +TER +ATOM 391 N1 C3N 64 27.127 12.752 2.025 1.00 0.00 +ATOM 392 C2 C3N 64 27.261 13.034 3.097 1.00 0.00 +ATOM 393 C3 C3N 64 27.286 13.434 4.475 1.00 0.00 +ATOM 394 H4 C3N 64 26.566 12.947 5.043 1.00 0.00 +ATOM 395 H5 C3N 64 28.221 13.172 4.965 1.00 0.00 +ATOM 396 H6 C3N 64 27.137 14.520 4.514 1.00 0.00 +TER +ATOM 397 N1 C3N 65 21.160 4.595 17.519 1.00 0.00 +ATOM 398 C2 C3N 65 22.163 4.159 17.738 1.00 0.00 +ATOM 399 C3 C3N 65 23.511 3.704 17.929 1.00 0.00 +ATOM 400 H4 C3N 65 24.143 4.461 18.255 1.00 0.00 +ATOM 401 H5 C3N 65 23.587 2.951 18.710 1.00 0.00 +ATOM 402 H6 C3N 65 23.866 3.290 16.977 1.00 0.00 +TER +ATOM 403 N1 C3N 66 25.144 12.585 0.740 1.00 0.00 +ATOM 404 C2 C3N 66 26.097 13.157 0.838 1.00 0.00 +ATOM 405 C3 C3N 66 27.342 13.870 0.815 1.00 0.00 +ATOM 406 H4 C3N 66 27.353 14.628 0.105 1.00 0.00 +ATOM 407 H5 C3N 66 27.539 14.389 1.750 1.00 0.00 +ATOM 408 H6 C3N 66 28.142 13.145 0.617 1.00 0.00 +TER +ATOM 409 N1 C3N 67 17.601 8.061 6.953 1.00 0.00 +ATOM 410 C2 C3N 67 18.342 7.319 6.569 1.00 0.00 +ATOM 411 C3 C3N 67 19.186 6.321 5.977 1.00 0.00 +ATOM 412 H4 C3N 67 19.270 6.431 4.948 1.00 0.00 +ATOM 413 H5 C3N 67 20.214 6.388 6.327 1.00 0.00 +ATOM 414 H6 C3N 67 18.772 5.336 6.227 1.00 0.00 +TER +ATOM 415 N1 C3N 68 14.025 26.155 26.490 1.00 0.00 +ATOM 416 C2 C3N 68 14.666 25.815 25.642 1.00 0.00 +ATOM 417 C3 C3N 68 15.375 25.291 24.509 1.00 0.00 +ATOM 418 H4 C3N 68 14.850 25.411 23.622 1.00 0.00 +ATOM 419 H5 C3N 68 16.311 25.815 24.328 1.00 0.00 +ATOM 420 H6 C3N 68 15.574 24.229 24.698 1.00 0.00 +TER +ATOM 421 N1 C3N 69 9.762 17.732 26.001 1.00 0.00 +ATOM 422 C2 C3N 69 8.836 18.217 25.609 1.00 0.00 +ATOM 423 C3 C3N 69 7.618 18.711 25.034 1.00 0.00 +ATOM 424 H4 C3N 69 6.804 18.102 25.246 1.00 0.00 +ATOM 425 H5 C3N 69 7.329 19.677 25.442 1.00 0.00 +ATOM 426 H6 C3N 69 7.765 18.794 23.950 1.00 0.00 +TER +ATOM 427 N1 C3N 70 7.971 13.772 13.255 1.00 0.00 +ATOM 428 C2 C3N 70 7.730 12.694 13.420 1.00 0.00 +ATOM 429 C3 C3N 70 7.431 11.338 13.781 1.00 0.00 +ATOM 430 H4 C3N 70 6.640 11.270 14.450 1.00 0.00 +ATOM 431 H5 C3N 70 7.100 10.747 12.931 1.00 0.00 +ATOM 432 H6 C3N 70 8.338 10.896 14.211 1.00 0.00 +TER +ATOM 433 N1 C3N 71 7.894 8.571 5.628 1.00 0.00 +ATOM 434 C2 C3N 71 7.546 8.055 4.702 1.00 0.00 +ATOM 435 C3 C3N 71 6.982 7.486 3.511 1.00 0.00 +ATOM 436 H4 C3N 71 6.802 8.198 2.777 1.00 0.00 +ATOM 437 H5 C3N 71 7.656 6.783 3.029 1.00 0.00 +ATOM 438 H6 C3N 71 6.050 6.977 3.790 1.00 0.00 +TER +ATOM 439 N1 C3N 72 14.128 20.859 1.118 1.00 0.00 +ATOM 440 C2 C3N 72 15.062 21.350 1.484 1.00 0.00 +ATOM 441 C3 C3N 72 16.329 21.928 1.829 1.00 0.00 +ATOM 442 H4 C3N 72 16.708 22.533 1.074 1.00 0.00 +ATOM 443 H5 C3N 72 16.260 22.596 2.684 1.00 0.00 +ATOM 444 H6 C3N 72 17.024 21.109 2.052 1.00 0.00 +TER +ATOM 445 N1 C3N 73 26.784 10.269 4.927 1.00 0.00 +ATOM 446 C2 C3N 73 27.662 9.720 4.511 1.00 0.00 +ATOM 447 C3 C3N 73 28.691 8.916 3.915 1.00 0.00 +ATOM 448 H4 C3N 73 28.552 8.786 2.894 1.00 0.00 +ATOM 449 H5 C3N 73 29.672 9.382 3.984 1.00 0.00 +ATOM 450 H6 C3N 73 28.702 7.947 4.429 1.00 0.00 +TER +ATOM 451 N1 C3N 74 20.499 27.179 23.386 1.00 0.00 +ATOM 452 C2 C3N 74 19.457 26.778 23.389 1.00 0.00 +ATOM 453 C3 C3N 74 18.118 26.283 23.242 1.00 0.00 +ATOM 454 H4 C3N 74 18.056 25.502 22.560 1.00 0.00 +ATOM 455 H5 C3N 74 17.733 25.852 24.163 1.00 0.00 +ATOM 456 H6 C3N 74 17.481 27.119 22.928 1.00 0.00 +TER +ATOM 457 N1 C3N 75 3.842 17.908 21.654 1.00 0.00 +ATOM 458 C2 C3N 75 3.096 17.844 20.826 1.00 0.00 +ATOM 459 C3 C3N 75 2.245 17.819 19.671 1.00 0.00 +ATOM 460 H4 C3N 75 2.667 17.299 18.878 1.00 0.00 +ATOM 461 H5 C3N 75 1.312 17.292 19.856 1.00 0.00 +ATOM 462 H6 C3N 75 2.035 18.857 19.384 1.00 0.00 +TER +ATOM 463 N1 C3N 76 17.297 1.655 11.135 1.00 0.00 +ATOM 464 C2 C3N 76 16.325 2.201 11.200 1.00 0.00 +ATOM 465 C3 C3N 76 15.158 3.030 11.298 1.00 0.00 +ATOM 466 H4 C3N 76 15.162 3.805 10.608 1.00 0.00 +ATOM 467 H5 C3N 76 14.244 2.486 11.070 1.00 0.00 +ATOM 468 H6 C3N 76 15.110 3.425 12.321 1.00 0.00 +TER +ATOM 469 N1 C3N 77 25.990 26.793 23.169 1.00 0.00 +ATOM 470 C2 C3N 77 26.539 27.490 23.846 1.00 0.00 +ATOM 471 C3 C3N 77 27.363 28.373 24.622 1.00 0.00 +ATOM 472 H4 C3N 77 27.745 29.157 24.059 1.00 0.00 +ATOM 473 H5 C3N 77 26.806 28.870 25.412 1.00 0.00 +ATOM 474 H6 C3N 77 28.177 27.779 25.057 1.00 0.00 +TER +ATOM 475 N1 C3N 78 24.180 7.014 9.500 1.00 0.00 +ATOM 476 C2 C3N 78 23.560 6.512 10.280 1.00 0.00 +ATOM 477 C3 C3N 78 22.641 5.898 11.196 1.00 0.00 +ATOM 478 H4 C3N 78 22.051 5.175 10.741 1.00 0.00 +ATOM 479 H5 C3N 78 23.149 5.355 11.989 1.00 0.00 +ATOM 480 H6 C3N 78 22.016 6.689 11.628 1.00 0.00 +TER +ATOM 481 N1 C3N 79 13.146 28.367 14.834 1.00 0.00 +ATOM 482 C2 C3N 79 13.031 27.687 13.957 1.00 0.00 +ATOM 483 C3 C3N 79 12.732 26.835 12.840 1.00 0.00 +ATOM 484 H4 C3N 79 12.166 27.316 12.115 1.00 0.00 +ATOM 485 H5 C3N 79 13.627 26.526 12.306 1.00 0.00 +ATOM 486 H6 C3N 79 12.202 25.953 13.221 1.00 0.00 +TER +ATOM 487 N1 C3N 80 12.059 14.343 7.271 1.00 0.00 +ATOM 488 C2 C3N 80 12.181 14.594 6.190 1.00 0.00 +ATOM 489 C3 C3N 80 12.214 14.833 4.776 1.00 0.00 +ATOM 490 H4 C3N 80 11.317 15.214 4.417 1.00 0.00 +ATOM 491 H5 C3N 80 12.944 15.591 4.501 1.00 0.00 +ATOM 492 H6 C3N 80 12.457 13.886 4.279 1.00 0.00 +TER +ATOM 493 N1 C3N 81 10.046 26.872 4.626 1.00 0.00 +ATOM 494 C2 C3N 81 10.731 26.654 3.772 1.00 0.00 +ATOM 495 C3 C3N 81 11.695 26.294 2.772 1.00 0.00 +ATOM 496 H4 C3N 81 11.833 25.267 2.705 1.00 0.00 +ATOM 497 H5 C3N 81 11.378 26.577 1.771 1.00 0.00 +ATOM 498 H6 C3N 81 12.640 26.794 3.018 1.00 0.00 +TER +ATOM 499 N1 C3N 82 18.192 6.575 13.750 1.00 0.00 +ATOM 500 C2 C3N 82 19.279 6.627 14.001 1.00 0.00 +ATOM 501 C3 C3N 82 20.701 6.628 14.190 1.00 0.00 +ATOM 502 H4 C3N 82 21.205 7.086 13.406 1.00 0.00 +ATOM 503 H5 C3N 82 21.002 7.204 15.062 1.00 0.00 +ATOM 504 H6 C3N 82 21.027 5.586 14.301 1.00 0.00 +TER +ATOM 505 N1 C3N 83 22.701 21.870 3.641 1.00 0.00 +ATOM 506 C2 C3N 83 21.873 22.519 4.017 1.00 0.00 +ATOM 507 C3 C3N 83 20.749 23.227 4.560 1.00 0.00 +ATOM 508 H4 C3N 83 20.632 23.064 5.579 1.00 0.00 +ATOM 509 H5 C3N 83 20.863 24.305 4.483 1.00 0.00 +ATOM 510 H6 C3N 83 19.853 22.907 4.013 1.00 0.00 +TER +ATOM 511 N1 C3N 84 7.691 23.407 12.677 1.00 0.00 +ATOM 512 C2 C3N 84 8.591 23.862 12.197 1.00 0.00 +ATOM 513 C3 C3N 84 9.778 24.309 11.527 1.00 0.00 +ATOM 514 H4 C3N 84 9.780 24.065 10.517 1.00 0.00 +ATOM 515 H5 C3N 84 9.872 25.392 11.530 1.00 0.00 +ATOM 516 H6 C3N 84 10.641 23.859 12.033 1.00 0.00 +TER +ATOM 517 N1 C3N 85 26.576 15.567 17.542 1.00 0.00 +ATOM 518 C2 C3N 85 27.445 15.665 16.847 1.00 0.00 +ATOM 519 C3 C3N 85 28.473 15.878 15.868 1.00 0.00 +ATOM 520 H4 C3N 85 28.650 16.886 15.692 1.00 0.00 +ATOM 521 H5 C3N 85 29.439 15.500 16.194 1.00 0.00 +ATOM 522 H6 C3N 85 28.167 15.374 14.943 1.00 0.00 +TER +ATOM 523 N1 C3N 86 9.831 7.941 12.793 1.00 0.00 +ATOM 524 C2 C3N 86 8.826 7.622 13.158 1.00 0.00 +ATOM 525 C3 C3N 86 7.492 7.202 13.482 1.00 0.00 +ATOM 526 H4 C3N 86 7.233 6.310 13.018 1.00 0.00 +ATOM 527 H5 C3N 86 7.372 6.987 14.541 1.00 0.00 +ATOM 528 H6 C3N 86 6.804 8.004 13.185 1.00 0.00 +TER +ATOM 529 N1 C3N 87 5.190 24.099 2.307 1.00 0.00 +ATOM 530 C2 C3N 87 5.812 23.173 2.333 1.00 0.00 +ATOM 531 C3 C3N 87 6.494 21.911 2.300 1.00 0.00 +ATOM 532 H4 C3N 87 6.525 21.501 1.347 1.00 0.00 +ATOM 533 H5 C3N 87 7.542 22.000 2.576 1.00 0.00 +ATOM 534 H6 C3N 87 5.983 21.233 2.995 1.00 0.00 +TER +ATOM 535 N1 C3N 88 16.045 13.261 5.862 1.00 0.00 +ATOM 536 C2 C3N 88 16.399 14.095 5.209 1.00 0.00 +ATOM 537 C3 C3N 88 16.932 15.062 4.292 1.00 0.00 +ATOM 538 H4 C3N 88 16.755 14.809 3.301 1.00 0.00 +ATOM 539 H5 C3N 88 16.461 16.036 4.398 1.00 0.00 +ATOM 540 H6 C3N 88 18.010 15.147 4.482 1.00 0.00 +TER +ATOM 541 N1 C3N 89 5.833 11.349 13.149 1.00 0.00 +ATOM 542 C2 C3N 89 4.926 11.109 13.755 1.00 0.00 +ATOM 543 C3 C3N 89 3.855 10.735 14.633 1.00 0.00 +ATOM 544 H4 C3N 89 3.995 11.083 15.601 1.00 0.00 +ATOM 545 H5 C3N 89 2.905 11.175 14.337 1.00 0.00 +ATOM 546 H6 C3N 89 3.777 9.641 14.624 1.00 0.00 +TER +ATOM 547 N1 C3N 90 13.431 3.752 29.501 1.00 0.00 +ATOM 548 C2 C3N 90 14.169 4.172 28.777 1.00 0.00 +ATOM 549 C3 C3N 90 15.062 4.614 27.743 1.00 0.00 +ATOM 550 H4 C3N 90 14.559 4.905 26.882 1.00 0.00 +ATOM 551 H5 C3N 90 15.617 5.504 28.030 1.00 0.00 +ATOM 552 H6 C3N 90 15.758 3.795 27.525 1.00 0.00 +TER +ATOM 553 N1 C3N 91 0.369 25.561 24.461 1.00 0.00 +ATOM 554 C2 C3N 91 1.251 24.954 24.146 1.00 0.00 +ATOM 555 C3 C3N 91 2.287 24.078 23.676 1.00 0.00 +ATOM 556 H4 C3N 91 2.229 23.908 22.654 1.00 0.00 +ATOM 557 H5 C3N 91 3.279 24.502 23.811 1.00 0.00 +ATOM 558 H6 C3N 91 2.207 23.134 24.229 1.00 0.00 +TER +ATOM 559 N1 C3N 92 27.469 20.433 9.110 1.00 0.00 +ATOM 560 C2 C3N 92 28.029 21.374 8.891 1.00 0.00 +ATOM 561 C3 C3N 92 28.679 22.643 8.730 1.00 0.00 +ATOM 562 H4 C3N 92 29.167 22.952 9.593 1.00 0.00 +ATOM 563 H5 C3N 92 29.470 22.611 7.984 1.00 0.00 +ATOM 564 H6 C3N 92 27.918 23.376 8.434 1.00 0.00 +TER +ATOM 565 N1 C3N 93 15.665 13.129 0.673 1.00 0.00 +ATOM 566 C2 C3N 93 15.479 13.080 1.773 1.00 0.00 +ATOM 567 C3 C3N 93 15.381 13.071 3.205 1.00 0.00 +ATOM 568 H4 C3N 93 15.605 13.995 3.624 1.00 0.00 +ATOM 569 H5 C3N 93 14.370 12.870 3.549 1.00 0.00 +ATOM 570 H6 C3N 93 16.064 12.301 3.585 1.00 0.00 +TER +ATOM 571 N1 C3N 94 16.818 15.072 13.775 1.00 0.00 +ATOM 572 C2 C3N 94 17.623 14.723 13.085 1.00 0.00 +ATOM 573 C3 C3N 94 18.707 14.187 12.312 1.00 0.00 +ATOM 574 H4 C3N 94 18.703 13.148 12.289 1.00 0.00 +ATOM 575 H5 C3N 94 18.646 14.468 11.264 1.00 0.00 +ATOM 576 H6 C3N 94 19.645 14.558 12.743 1.00 0.00 +TER +ATOM 577 N1 C3N 95 23.824 6.073 27.318 1.00 0.00 +ATOM 578 C2 C3N 95 23.092 6.396 28.097 1.00 0.00 +ATOM 579 C3 C3N 95 22.191 6.954 29.065 1.00 0.00 +ATOM 580 H4 C3N 95 21.551 7.659 28.651 1.00 0.00 +ATOM 581 H5 C3N 95 21.519 6.208 29.482 1.00 0.00 +ATOM 582 H6 C3N 95 22.792 7.403 29.865 1.00 0.00 +TER +ATOM 583 N1 C3N 96 6.469 13.323 25.202 1.00 0.00 +ATOM 584 C2 C3N 96 6.300 12.358 25.739 1.00 0.00 +ATOM 585 C3 C3N 96 6.155 11.181 26.547 1.00 0.00 +ATOM 586 H4 C3N 96 5.697 11.380 27.458 1.00 0.00 +ATOM 587 H5 C3N 96 5.503 10.442 26.087 1.00 0.00 +ATOM 588 H6 C3N 96 7.153 10.753 26.703 1.00 0.00 +TER +ATOM 589 N1 C3N 97 2.692 -0.001 11.385 1.00 0.00 +ATOM 590 C2 C3N 97 2.258 0.988 11.670 1.00 0.00 +ATOM 591 C3 C3N 97 1.584 2.180 12.098 1.00 0.00 +ATOM 592 H4 C3N 97 1.375 2.174 13.115 1.00 0.00 +ATOM 593 H5 C3N 97 2.195 3.070 11.966 1.00 0.00 +ATOM 594 H6 C3N 97 0.660 2.274 11.515 1.00 0.00 +TER +ATOM 595 N1 C3N 98 19.107 2.694 7.134 1.00 0.00 +ATOM 596 C2 C3N 98 20.034 2.330 6.631 1.00 0.00 +ATOM 597 C3 C3N 98 21.302 1.905 6.110 1.00 0.00 +ATOM 598 H4 C3N 98 21.793 1.247 6.746 1.00 0.00 +ATOM 599 H5 C3N 98 21.201 1.342 5.185 1.00 0.00 +ATOM 600 H6 C3N 98 21.912 2.800 5.936 1.00 0.00 +TER +ATOM 601 N1 C3N 99 19.488 12.098 18.739 1.00 0.00 +ATOM 602 C2 C3N 99 18.672 12.584 19.327 1.00 0.00 +ATOM 603 C3 C3N 99 17.657 13.110 20.195 1.00 0.00 +ATOM 604 H4 C3N 99 18.036 13.402 21.117 1.00 0.00 +ATOM 605 H5 C3N 99 17.209 14.020 19.801 1.00 0.00 +ATOM 606 H6 C3N 99 16.887 12.339 20.320 1.00 0.00 +TER +ATOM 607 N1 C3N 100 21.058 15.315 18.291 1.00 0.00 +ATOM 608 C2 C3N 100 21.086 15.800 19.295 1.00 0.00 +ATOM 609 C3 C3N 100 20.979 16.374 20.607 1.00 0.00 +ATOM 610 H4 C3N 100 20.704 15.676 21.324 1.00 0.00 +ATOM 611 H5 C3N 100 21.931 16.756 20.969 1.00 0.00 +ATOM 612 H6 C3N 100 20.245 17.188 20.560 1.00 0.00 +TER +ATOM 613 N1 C3N 101 18.588 26.328 11.569 1.00 0.00 +ATOM 614 C2 C3N 101 18.141 25.478 11.000 1.00 0.00 +ATOM 615 C3 C3N 101 17.647 24.433 10.149 1.00 0.00 +ATOM 616 H4 C3N 101 18.411 23.893 9.698 1.00 0.00 +ATOM 617 H5 C3N 101 17.089 23.680 10.700 1.00 0.00 +ATOM 618 H6 C3N 101 17.002 24.894 9.390 1.00 0.00 +TER +ATOM 619 N1 C3N 102 1.740 7.017 22.793 1.00 0.00 +ATOM 620 C2 C3N 102 2.485 7.353 23.554 1.00 0.00 +ATOM 621 C3 C3N 102 3.330 7.866 24.594 1.00 0.00 +ATOM 622 H4 C3N 102 2.944 7.692 25.542 1.00 0.00 +ATOM 623 H5 C3N 102 4.301 7.376 24.618 1.00 0.00 +ATOM 624 H6 C3N 102 3.461 8.942 24.423 1.00 0.00 +TER +ATOM 625 N1 C3N 103 2.285 12.345 8.970 1.00 0.00 +ATOM 626 C2 C3N 103 1.878 11.318 9.134 1.00 0.00 +ATOM 627 C3 C3N 103 1.459 9.984 9.456 1.00 0.00 +ATOM 628 H4 C3N 103 1.225 9.873 10.461 1.00 0.00 +ATOM 629 H5 C3N 103 0.540 9.704 8.945 1.00 0.00 +ATOM 630 H6 C3N 103 2.267 9.298 9.171 1.00 0.00 +TER +ATOM 631 N1 C3N 104 5.263 22.963 0.747 1.00 0.00 +ATOM 632 C2 C3N 104 5.194 21.854 0.857 1.00 0.00 +ATOM 633 C3 C3N 104 5.097 20.452 1.149 1.00 0.00 +ATOM 634 H4 C3N 104 4.265 20.224 1.726 1.00 0.00 +ATOM 635 H5 C3N 104 4.962 19.852 0.252 1.00 0.00 +ATOM 636 H6 C3N 104 6.018 20.151 1.663 1.00 0.00 +TER +ATOM 637 N1 C3N 105 18.963 8.831 10.787 1.00 0.00 +ATOM 638 C2 C3N 105 19.453 8.160 10.041 1.00 0.00 +ATOM 639 C3 C3N 105 19.990 7.358 8.980 1.00 0.00 +ATOM 640 H4 C3N 105 20.310 7.929 8.174 1.00 0.00 +ATOM 641 H5 C3N 105 20.882 6.815 9.282 1.00 0.00 +ATOM 642 H6 C3N 105 19.212 6.650 8.666 1.00 0.00 +TER +ATOM 643 N1 C3N 106 18.748 11.307 26.825 1.00 0.00 +ATOM 644 C2 C3N 106 19.557 10.547 26.706 1.00 0.00 +ATOM 645 C3 C3N 106 20.486 9.465 26.545 1.00 0.00 +ATOM 646 H4 C3N 106 20.288 8.894 25.700 1.00 0.00 +ATOM 647 H5 C3N 106 21.504 9.815 26.386 1.00 0.00 +ATOM 648 H6 C3N 106 20.442 8.845 27.448 1.00 0.00 +TER +ATOM 649 N1 C3N 107 2.895 20.914 23.847 1.00 0.00 +ATOM 650 C2 C3N 107 3.681 21.682 24.039 1.00 0.00 +ATOM 651 C3 C3N 107 4.730 22.657 24.140 1.00 0.00 +ATOM 652 H4 C3N 107 4.626 23.424 23.447 1.00 0.00 +ATOM 653 H5 C3N 107 4.725 23.171 25.097 1.00 0.00 +ATOM 654 H6 C3N 107 5.687 22.139 24.000 1.00 0.00 +TER +ATOM 655 N1 C3N 108 22.584 17.427 29.998 1.00 0.00 +ATOM 656 C2 C3N 108 21.634 17.629 29.448 1.00 0.00 +ATOM 657 C3 C3N 108 20.350 17.779 28.824 1.00 0.00 +ATOM 658 H4 C3N 108 19.590 17.936 29.513 1.00 0.00 +ATOM 659 H5 C3N 108 20.302 18.656 28.182 1.00 0.00 +ATOM 660 H6 C3N 108 20.155 16.875 28.233 1.00 0.00 +TER +ATOM 661 N1 C3N 109 3.219 16.561 10.234 1.00 0.00 +ATOM 662 C2 C3N 109 3.912 16.102 9.489 1.00 0.00 +ATOM 663 C3 C3N 109 4.763 15.625 8.436 1.00 0.00 +ATOM 664 H4 C3N 109 5.420 16.354 8.096 1.00 0.00 +ATOM 665 H5 C3N 109 5.418 14.822 8.767 1.00 0.00 +ATOM 666 H6 C3N 109 4.123 15.271 7.619 1.00 0.00 +TER +ATOM 667 N1 C3N 110 25.248 8.422 1.537 1.00 0.00 +ATOM 668 C2 C3N 110 25.594 7.397 1.813 1.00 0.00 +ATOM 669 C3 C3N 110 25.900 6.030 2.125 1.00 0.00 +ATOM 670 H4 C3N 110 25.734 5.392 1.323 1.00 0.00 +ATOM 671 H5 C3N 110 26.953 5.884 2.356 1.00 0.00 +ATOM 672 H6 C3N 110 25.286 5.735 2.985 1.00 0.00 +TER +ATOM 673 N1 C3N 111 19.022 4.119 17.910 1.00 0.00 +ATOM 674 C2 C3N 111 18.136 4.521 18.457 1.00 0.00 +ATOM 675 C3 C3N 111 16.977 4.897 19.215 1.00 0.00 +ATOM 676 H4 C3N 111 17.057 4.640 20.218 1.00 0.00 +ATOM 677 H5 C3N 111 16.828 5.974 19.236 1.00 0.00 +ATOM 678 H6 C3N 111 16.105 4.409 18.761 1.00 0.00 +TER +ATOM 679 N1 C3N 112 25.399 6.561 28.157 1.00 0.00 +ATOM 680 C2 C3N 112 24.677 7.406 28.060 1.00 0.00 +ATOM 681 C3 C3N 112 23.641 8.397 27.987 1.00 0.00 +ATOM 682 H4 C3N 112 23.144 8.520 28.890 1.00 0.00 +ATOM 683 H5 C3N 112 24.032 9.389 27.771 1.00 0.00 +ATOM 684 H6 C3N 112 22.940 8.095 27.199 1.00 0.00 +TER +ATOM 685 N1 C3N 113 27.167 10.451 20.196 1.00 0.00 +ATOM 686 C2 C3N 113 26.941 11.297 20.889 1.00 0.00 +ATOM 687 C3 C3N 113 26.588 12.454 21.660 1.00 0.00 +ATOM 688 H4 C3N 113 25.577 12.684 21.592 1.00 0.00 +ATOM 689 H5 C3N 113 26.746 12.305 22.726 1.00 0.00 +ATOM 690 H6 C3N 113 27.198 13.294 21.307 1.00 0.00 +TER +ATOM 691 N1 C3N 114 19.152 2.024 22.402 1.00 0.00 +ATOM 692 C2 C3N 114 18.995 3.129 22.381 1.00 0.00 +ATOM 693 C3 C3N 114 18.678 4.527 22.450 1.00 0.00 +ATOM 694 H4 C3N 114 18.650 4.880 23.426 1.00 0.00 +ATOM 695 H5 C3N 114 19.433 5.146 21.972 1.00 0.00 +ATOM 696 H6 C3N 114 17.708 4.677 21.959 1.00 0.00 +TER +ATOM 697 N1 C3N 115 22.651 21.670 8.468 1.00 0.00 +ATOM 698 C2 C3N 115 21.846 21.259 9.124 1.00 0.00 +ATOM 699 C3 C3N 115 20.803 20.615 9.871 1.00 0.00 +ATOM 700 H4 C3N 115 21.040 19.635 10.119 1.00 0.00 +ATOM 701 H5 C3N 115 20.630 21.090 10.833 1.00 0.00 +ATOM 702 H6 C3N 115 19.887 20.649 9.268 1.00 0.00 +TER +ATOM 703 N1 C3N 116 10.523 23.907 19.006 1.00 0.00 +ATOM 704 C2 C3N 116 11.140 23.095 19.461 1.00 0.00 +ATOM 705 C3 C3N 116 12.017 22.162 20.109 1.00 0.00 +ATOM 706 H4 C3N 116 12.089 22.329 21.131 1.00 0.00 +ATOM 707 H5 C3N 116 11.656 21.139 20.039 1.00 0.00 +ATOM 708 H6 C3N 116 13.003 22.242 19.635 1.00 0.00 +TER +ATOM 709 N1 C3N 117 25.406 24.203 8.210 1.00 0.00 +ATOM 710 C2 C3N 117 25.490 23.117 7.969 1.00 0.00 +ATOM 711 C3 C3N 117 25.475 21.738 7.569 1.00 0.00 +ATOM 712 H4 C3N 117 25.488 21.624 6.537 1.00 0.00 +ATOM 713 H5 C3N 117 26.363 21.203 7.898 1.00 0.00 +ATOM 714 H6 C3N 117 24.579 21.272 7.997 1.00 0.00 +TER +ATOM 715 N1 C3N 118 16.279 22.559 26.924 1.00 0.00 +ATOM 716 C2 C3N 118 16.976 23.278 26.429 1.00 0.00 +ATOM 717 C3 C3N 118 17.776 24.310 25.835 1.00 0.00 +ATOM 718 H4 C3N 118 18.017 25.063 26.508 1.00 0.00 +ATOM 719 H5 C3N 118 18.744 23.944 25.502 1.00 0.00 +ATOM 720 H6 C3N 118 17.220 24.720 24.983 1.00 0.00 +TER +ATOM 721 N1 C3N 119 10.085 8.785 25.240 1.00 0.00 +ATOM 722 C2 C3N 119 10.603 9.294 26.088 1.00 0.00 +ATOM 723 C3 C3N 119 11.140 10.027 27.199 1.00 0.00 +ATOM 724 H4 C3N 119 10.544 9.957 28.046 1.00 0.00 +ATOM 725 H5 C3N 119 12.100 9.637 27.526 1.00 0.00 +ATOM 726 H6 C3N 119 11.249 11.074 26.890 1.00 0.00 +TER +ATOM 727 N1 C3N 120 6.623 19.306 12.305 1.00 0.00 +ATOM 728 C2 C3N 120 7.486 20.015 12.292 1.00 0.00 +ATOM 729 C3 C3N 120 8.681 20.807 12.241 1.00 0.00 +ATOM 730 H4 C3N 120 9.188 20.703 11.341 1.00 0.00 +ATOM 731 H5 C3N 120 8.474 21.872 12.299 1.00 0.00 +ATOM 732 H6 C3N 120 9.321 20.506 13.080 1.00 0.00 +TER +ATOM 733 N1 C3N 121 24.240 26.649 22.858 1.00 0.00 +ATOM 734 C2 C3N 121 24.423 25.925 22.028 1.00 0.00 +ATOM 735 C3 C3N 121 24.511 25.003 20.931 1.00 0.00 +ATOM 736 H4 C3N 121 24.117 25.392 20.053 1.00 0.00 +ATOM 737 H5 C3N 121 25.540 24.767 20.671 1.00 0.00 +ATOM 738 H6 C3N 121 23.980 24.086 21.218 1.00 0.00 +TER +ATOM 739 N1 C3N 122 3.604 7.932 20.530 1.00 0.00 +ATOM 740 C2 C3N 122 4.058 6.923 20.676 1.00 0.00 +ATOM 741 C3 C3N 122 4.543 5.575 20.761 1.00 0.00 +ATOM 742 H4 C3N 122 4.819 5.193 19.835 1.00 0.00 +ATOM 743 H5 C3N 122 5.453 5.499 21.352 1.00 0.00 +ATOM 744 H6 C3N 122 3.754 4.960 21.212 1.00 0.00 +TER +ATOM 745 N1 C3N 123 9.264 22.356 3.256 1.00 0.00 +ATOM 746 C2 C3N 123 9.016 23.266 3.855 1.00 0.00 +ATOM 747 C3 C3N 123 8.567 24.438 4.549 1.00 0.00 +ATOM 748 H4 C3N 123 7.638 24.305 4.993 1.00 0.00 +ATOM 749 H5 C3N 123 9.216 24.700 5.382 1.00 0.00 +ATOM 750 H6 C3N 123 8.535 25.265 3.829 1.00 0.00 +TER +ATOM 751 N1 C3N 124 22.271 5.729 17.212 1.00 0.00 +ATOM 752 C2 C3N 124 22.106 5.635 18.313 1.00 0.00 +ATOM 753 C3 C3N 124 22.044 5.525 19.742 1.00 0.00 +ATOM 754 H4 C3N 124 22.523 6.311 20.222 1.00 0.00 +ATOM 755 H5 C3N 124 21.024 5.578 20.117 1.00 0.00 +ATOM 756 H6 C3N 124 22.496 4.567 20.027 1.00 0.00 +TER +ATOM 757 N1 C3N 125 0.440 24.158 22.486 1.00 0.00 +ATOM 758 C2 C3N 125 1.055 25.058 22.730 1.00 0.00 +ATOM 759 C3 C3N 125 1.756 26.232 23.165 1.00 0.00 +ATOM 760 H4 C3N 125 2.098 26.151 24.143 1.00 0.00 +ATOM 761 H5 C3N 125 2.662 26.409 22.590 1.00 0.00 +ATOM 762 H6 C3N 125 1.078 27.088 23.064 1.00 0.00 +TER +ATOM 763 N1 C3N 126 26.141 7.589 30.000 1.00 0.00 +ATOM 764 C2 C3N 126 25.646 8.536 29.676 1.00 0.00 +ATOM 765 C3 C3N 126 25.147 9.799 29.213 1.00 0.00 +ATOM 766 H4 C3N 126 25.388 9.980 28.219 1.00 0.00 +ATOM 767 H5 C3N 126 24.061 9.845 29.227 1.00 0.00 +ATOM 768 H6 C3N 126 25.562 10.583 29.859 1.00 0.00 +TER +ATOM 769 N1 C3N 127 3.708 5.964 14.932 1.00 0.00 +ATOM 770 C2 C3N 127 2.993 5.169 15.251 1.00 0.00 +ATOM 771 C3 C3N 127 2.187 4.088 15.742 1.00 0.00 +ATOM 772 H4 C3N 127 2.186 4.034 16.779 1.00 0.00 +ATOM 773 H5 C3N 127 1.136 4.208 15.490 1.00 0.00 +ATOM 774 H6 C3N 127 2.570 3.156 15.308 1.00 0.00 +TER +ATOM 775 N1 C3N 128 3.176 13.058 14.306 1.00 0.00 +ATOM 776 C2 C3N 128 2.884 12.838 13.251 1.00 0.00 +ATOM 777 C3 C3N 128 2.623 12.454 11.893 1.00 0.00 +ATOM 778 H4 C3N 128 2.486 11.430 11.790 1.00 0.00 +ATOM 779 H5 C3N 128 1.696 12.878 11.515 1.00 0.00 +ATOM 780 H6 C3N 128 3.466 12.794 11.279 1.00 0.00 +TER +ATOM 781 N1 C3N 129 22.536 13.300 9.478 1.00 0.00 +ATOM 782 C2 C3N 129 21.692 12.611 9.725 1.00 0.00 +ATOM 783 C3 C3N 129 20.606 11.689 9.894 1.00 0.00 +ATOM 784 H4 C3N 129 20.827 10.744 9.526 1.00 0.00 +ATOM 785 H5 C3N 129 20.375 11.510 10.941 1.00 0.00 +ATOM 786 H6 C3N 129 19.728 12.106 9.385 1.00 0.00 +TER +ATOM 787 N1 C3N 130 12.236 4.398 23.267 1.00 0.00 +ATOM 788 C2 C3N 130 13.067 4.913 23.805 1.00 0.00 +ATOM 789 C3 C3N 130 14.218 5.560 24.369 1.00 0.00 +ATOM 790 H4 C3N 130 14.543 6.362 23.795 1.00 0.00 +ATOM 791 H5 C3N 130 14.008 6.004 25.339 1.00 0.00 +ATOM 792 H6 C3N 130 15.012 4.810 24.467 1.00 0.00 +TER +ATOM 793 N1 C3N 131 27.060 13.644 29.423 1.00 0.00 +ATOM 794 C2 C3N 131 26.491 13.938 28.508 1.00 0.00 +ATOM 795 C3 C3N 131 25.888 14.378 27.283 1.00 0.00 +ATOM 796 H4 C3N 131 26.401 14.042 26.445 1.00 0.00 +ATOM 797 H5 C3N 131 24.886 13.979 27.148 1.00 0.00 +ATOM 798 H6 C3N 131 25.853 15.475 27.298 1.00 0.00 +TER +ATOM 799 N1 C3N 132 22.843 2.346 16.486 1.00 0.00 +ATOM 800 C2 C3N 132 22.370 3.224 15.985 1.00 0.00 +ATOM 801 C3 C3N 132 21.627 4.296 15.385 1.00 0.00 +ATOM 802 H4 C3N 132 20.988 4.761 16.057 1.00 0.00 +ATOM 803 H5 C3N 132 22.271 5.102 15.040 1.00 0.00 +ATOM 804 H6 C3N 132 21.063 3.883 14.539 1.00 0.00 +TER +ATOM 805 N1 C3N 133 17.918 11.133 20.302 1.00 0.00 +ATOM 806 C2 C3N 133 17.719 11.503 19.268 1.00 0.00 +ATOM 807 C3 C3N 133 17.316 11.974 17.974 1.00 0.00 +ATOM 808 H4 C3N 133 16.710 12.816 18.029 1.00 0.00 +ATOM 809 H5 C3N 133 18.160 12.304 17.372 1.00 0.00 +ATOM 810 H6 C3N 133 16.793 11.156 17.464 1.00 0.00 +TER +ATOM 811 N1 C3N 134 19.315 9.450 9.418 1.00 0.00 +ATOM 812 C2 C3N 134 20.367 9.442 9.042 1.00 0.00 +ATOM 813 C3 C3N 134 21.663 9.485 8.428 1.00 0.00 +ATOM 814 H4 C3N 134 21.888 10.422 8.040 1.00 0.00 +ATOM 815 H5 C3N 134 22.464 9.302 9.140 1.00 0.00 +ATOM 816 H6 C3N 134 21.687 8.725 7.637 1.00 0.00 +TER +ATOM 817 N1 C3N 135 2.620 18.991 7.070 1.00 0.00 +ATOM 818 C2 C3N 135 2.593 19.184 8.170 1.00 0.00 +ATOM 819 C3 C3N 135 2.451 19.536 9.554 1.00 0.00 +ATOM 820 H4 C3N 135 1.470 19.456 9.885 1.00 0.00 +ATOM 821 H5 C3N 135 3.000 18.863 10.209 1.00 0.00 +ATOM 822 H6 C3N 135 2.819 20.562 9.681 1.00 0.00 +TER +ATOM 823 N1 C3N 136 13.002 22.401 27.159 1.00 0.00 +ATOM 824 C2 C3N 136 13.554 21.595 26.619 1.00 0.00 +ATOM 825 C3 C3N 136 14.336 20.669 25.851 1.00 0.00 +ATOM 826 H4 C3N 136 15.355 20.849 25.929 1.00 0.00 +ATOM 827 H5 C3N 136 14.228 19.645 26.202 1.00 0.00 +ATOM 828 H6 C3N 136 14.011 20.740 24.805 1.00 0.00 +TER +ATOM 829 N1 C3N 137 10.614 9.023 9.104 1.00 0.00 +ATOM 830 C2 C3N 137 10.925 9.275 10.146 1.00 0.00 +ATOM 831 C3 C3N 137 11.352 9.451 11.505 1.00 0.00 +ATOM 832 H4 C3N 137 12.295 9.052 11.679 1.00 0.00 +ATOM 833 H5 C3N 137 11.462 10.499 11.771 1.00 0.00 +ATOM 834 H6 C3N 137 10.607 8.977 12.156 1.00 0.00 +TER +ATOM 835 N1 C3N 138 27.139 14.587 3.115 1.00 0.00 +ATOM 836 C2 C3N 138 26.161 14.401 2.609 1.00 0.00 +ATOM 837 C3 C3N 138 24.843 14.155 2.098 1.00 0.00 +ATOM 838 H4 C3N 138 24.143 14.831 2.461 1.00 0.00 +ATOM 839 H5 C3N 138 24.787 14.280 1.020 1.00 0.00 +ATOM 840 H6 C3N 138 24.562 13.129 2.369 1.00 0.00 +TER +ATOM 841 N1 C3N 139 15.713 24.076 18.304 1.00 0.00 +ATOM 842 C2 C3N 139 16.533 24.729 18.687 1.00 0.00 +ATOM 843 C3 C3N 139 17.683 25.457 19.144 1.00 0.00 +ATOM 844 H4 C3N 139 18.418 25.535 18.415 1.00 0.00 +ATOM 845 H5 C3N 139 17.448 26.491 19.385 1.00 0.00 +ATOM 846 H6 C3N 139 18.074 24.947 20.033 1.00 0.00 +TER +ATOM 847 N1 C3N 140 26.910 22.927 26.201 1.00 0.00 +ATOM 848 C2 C3N 140 27.721 22.223 26.507 1.00 0.00 +ATOM 849 C3 C3N 140 28.831 21.438 26.965 1.00 0.00 +ATOM 850 H4 C3N 140 28.993 21.536 27.986 1.00 0.00 +ATOM 851 H5 C3N 140 28.666 20.371 26.832 1.00 0.00 +ATOM 852 H6 C3N 140 29.720 21.749 26.402 1.00 0.00 +TER +ATOM 853 N1 C3N 141 3.308 15.739 20.054 1.00 0.00 +ATOM 854 C2 C3N 141 4.199 15.279 19.563 1.00 0.00 +ATOM 855 C3 C3N 141 5.327 14.791 18.822 1.00 0.00 +ATOM 856 H4 C3N 141 6.020 15.537 18.617 1.00 0.00 +ATOM 857 H5 C3N 141 5.900 14.054 19.380 1.00 0.00 +ATOM 858 H6 C3N 141 4.953 14.346 17.892 1.00 0.00 +TER +ATOM 859 N1 C3N 142 14.043 14.001 8.094 1.00 0.00 +ATOM 860 C2 C3N 142 14.240 14.676 7.227 1.00 0.00 +ATOM 861 C3 C3N 142 14.591 15.618 6.203 1.00 0.00 +ATOM 862 H4 C3N 142 15.615 15.663 6.038 1.00 0.00 +ATOM 863 H5 C3N 142 14.185 15.344 5.232 1.00 0.00 +ATOM 864 H6 C3N 142 14.206 16.601 6.502 1.00 0.00 +TER +ATOM 865 N1 C3N 143 -0.018 17.966 19.633 1.00 0.00 +ATOM 866 C2 C3N 143 0.236 18.871 20.236 1.00 0.00 +ATOM 867 C3 C3N 143 0.414 20.047 21.040 1.00 0.00 +ATOM 868 H4 C3N 143 -0.006 19.949 21.985 1.00 0.00 +ATOM 869 H5 C3N 143 1.462 20.254 21.243 1.00 0.00 +ATOM 870 H6 C3N 143 -0.036 20.892 20.504 1.00 0.00 +TER +ATOM 871 N1 C3N 144 14.389 26.293 17.019 1.00 0.00 +ATOM 872 C2 C3N 144 13.964 26.821 17.905 1.00 0.00 +ATOM 873 C3 C3N 144 13.555 27.494 19.105 1.00 0.00 +ATOM 874 H4 C3N 144 14.138 28.328 19.310 1.00 0.00 +ATOM 875 H5 C3N 144 12.548 27.896 19.031 1.00 0.00 +ATOM 876 H6 C3N 144 13.610 26.774 19.931 1.00 0.00 +TER +ATOM 877 N1 C3N 145 27.550 13.405 23.184 1.00 0.00 +ATOM 878 C2 C3N 145 27.862 14.453 23.407 1.00 0.00 +ATOM 879 C3 C3N 145 28.119 15.830 23.723 1.00 0.00 +ATOM 880 H4 C3N 145 27.758 16.096 24.660 1.00 0.00 +ATOM 881 H5 C3N 145 29.182 16.049 23.785 1.00 0.00 +ATOM 882 H6 C3N 145 27.656 16.447 22.943 1.00 0.00 +TER +ATOM 883 N1 C3N 146 15.674 13.820 20.986 1.00 0.00 +ATOM 884 C2 C3N 146 15.062 13.122 20.366 1.00 0.00 +ATOM 885 C3 C3N 146 14.295 12.122 19.679 1.00 0.00 +ATOM 886 H4 C3N 146 13.527 11.740 20.264 1.00 0.00 +ATOM 887 H5 C3N 146 13.781 12.522 18.808 1.00 0.00 +ATOM 888 H6 C3N 146 14.980 11.322 19.373 1.00 0.00 +TER +ATOM 889 N1 C3N 147 11.750 5.036 21.265 1.00 0.00 +ATOM 890 C2 C3N 147 11.068 5.494 22.021 1.00 0.00 +ATOM 891 C3 C3N 147 10.315 6.131 23.063 1.00 0.00 +ATOM 892 H4 C3N 147 10.564 7.133 23.178 1.00 0.00 +ATOM 893 H5 C3N 147 9.249 6.154 22.849 1.00 0.00 +ATOM 894 H6 C3N 147 10.496 5.580 23.995 1.00 0.00 +TER +ATOM 895 N1 C3N 148 3.342 0.000 4.076 1.00 0.00 +ATOM 896 C2 C3N 148 3.886 0.805 4.625 1.00 0.00 +ATOM 897 C3 C3N 148 4.539 1.935 5.222 1.00 0.00 +ATOM 898 H4 C3N 148 3.890 2.730 5.382 1.00 0.00 +ATOM 899 H5 C3N 148 4.925 1.714 6.214 1.00 0.00 +ATOM 900 H6 C3N 148 5.362 2.237 4.561 1.00 0.00 +TER +ATOM 901 N1 C3N 149 22.650 8.632 18.684 1.00 0.00 +ATOM 902 C2 C3N 149 23.043 8.383 19.699 1.00 0.00 +ATOM 903 C3 C3N 149 23.437 7.959 21.012 1.00 0.00 +ATOM 904 H4 C3N 149 23.597 6.935 21.068 1.00 0.00 +ATOM 905 H5 C3N 149 24.391 8.385 21.315 1.00 0.00 +ATOM 906 H6 C3N 149 22.652 8.265 21.715 1.00 0.00 +TER +ATOM 907 N1 C3N 150 19.299 30.027 20.024 1.00 0.00 +ATOM 908 C2 C3N 150 18.856 29.037 19.759 1.00 0.00 +ATOM 909 C3 C3N 150 18.174 27.842 19.351 1.00 0.00 +ATOM 910 H4 C3N 150 17.985 27.822 18.330 1.00 0.00 +ATOM 911 H5 C3N 150 18.769 26.948 19.520 1.00 0.00 +ATOM 912 H6 C3N 150 17.237 27.778 19.918 1.00 0.00 +TER +ATOM 913 N1 C3N 151 10.048 2.686 28.492 1.00 0.00 +ATOM 914 C2 C3N 151 8.956 2.840 28.669 1.00 0.00 +ATOM 915 C3 C3N 151 7.561 2.923 28.995 1.00 0.00 +ATOM 916 H4 C3N 151 7.397 3.024 30.015 1.00 0.00 +ATOM 917 H5 C3N 151 7.089 3.806 28.570 1.00 0.00 +ATOM 918 H6 C3N 151 7.071 2.019 28.613 1.00 0.00 +TER +ATOM 919 N1 C3N 152 12.494 22.549 25.696 1.00 0.00 +ATOM 920 C2 C3N 152 12.507 23.626 25.404 1.00 0.00 +ATOM 921 C3 C3N 152 12.473 24.967 24.894 1.00 0.00 +ATOM 922 H4 C3N 152 11.543 25.222 24.509 1.00 0.00 +ATOM 923 H5 C3N 152 12.644 25.710 25.670 1.00 0.00 +ATOM 924 H6 C3N 152 13.247 25.053 24.120 1.00 0.00 +TER +ATOM 925 N1 C3N 153 2.434 21.562 28.902 1.00 0.00 +ATOM 926 C2 C3N 153 3.500 21.352 28.648 1.00 0.00 +ATOM 927 C3 C3N 153 4.824 20.948 28.267 1.00 0.00 +ATOM 928 H4 C3N 153 4.884 20.682 27.265 1.00 0.00 +ATOM 929 H5 C3N 153 5.546 21.756 28.362 1.00 0.00 +ATOM 930 H6 C3N 153 5.118 20.108 28.907 1.00 0.00 +TER +ATOM 931 N1 C3N 154 28.547 18.320 8.771 1.00 0.00 +ATOM 932 C2 C3N 154 28.730 17.680 9.667 1.00 0.00 +ATOM 933 C3 C3N 154 28.825 16.895 10.865 1.00 0.00 +ATOM 934 H4 C3N 154 28.041 16.221 10.961 1.00 0.00 +ATOM 935 H5 C3N 154 29.710 16.264 10.876 1.00 0.00 +ATOM 936 H6 C3N 154 28.848 17.584 11.718 1.00 0.00 +TER +ATOM 937 N1 C3N 155 17.920 6.609 21.384 1.00 0.00 +ATOM 938 C2 C3N 155 18.497 7.133 20.584 1.00 0.00 +ATOM 939 C3 C3N 155 19.159 7.931 19.592 1.00 0.00 +ATOM 940 H4 C3N 155 19.590 8.786 19.994 1.00 0.00 +ATOM 941 H5 C3N 155 19.998 7.411 19.136 1.00 0.00 +ATOM 942 H6 C3N 155 18.422 8.195 18.824 1.00 0.00 +TER +ATOM 943 N1 C3N 156 17.023 15.094 23.648 1.00 0.00 +ATOM 944 C2 C3N 156 16.339 15.708 23.014 1.00 0.00 +ATOM 945 C3 C3N 156 15.448 16.376 22.109 1.00 0.00 +ATOM 946 H4 C3N 156 14.566 15.848 21.958 1.00 0.00 +ATOM 947 H5 C3N 156 15.111 17.336 22.493 1.00 0.00 +ATOM 948 H6 C3N 156 15.977 16.520 21.159 1.00 0.00 +TER +ATOM 949 N1 C3N 157 30.000 20.514 5.251 1.00 0.00 +ATOM 950 C2 C3N 157 29.264 20.207 6.033 1.00 0.00 +ATOM 951 C3 C3N 157 28.437 19.804 7.134 1.00 0.00 +ATOM 952 H4 C3N 157 28.555 20.417 7.964 1.00 0.00 +ATOM 953 H5 C3N 157 27.377 19.883 6.904 1.00 0.00 +ATOM 954 H6 C3N 157 28.688 18.766 7.382 1.00 0.00 +TER +ATOM 955 N1 C3N 158 10.503 2.577 3.045 1.00 0.00 +ATOM 956 C2 C3N 158 10.512 2.272 1.971 1.00 0.00 +ATOM 957 C3 C3N 158 10.411 1.981 0.569 1.00 0.00 +ATOM 958 H4 C3N 158 10.497 2.832 -0.020 1.00 0.00 +ATOM 959 H5 C3N 158 11.220 1.344 0.221 1.00 0.00 +ATOM 960 H6 C3N 158 9.447 1.488 0.396 1.00 0.00 +TER +ATOM 961 N1 C3N 159 8.000 12.583 16.518 1.00 0.00 +ATOM 962 C2 C3N 159 7.333 11.688 16.526 1.00 0.00 +ATOM 963 C3 C3N 159 6.414 10.592 16.410 1.00 0.00 +ATOM 964 H4 C3N 159 6.473 10.120 15.487 1.00 0.00 +ATOM 965 H5 C3N 159 6.627 9.796 17.120 1.00 0.00 +ATOM 966 H6 C3N 159 5.402 10.981 16.579 1.00 0.00 +TER +ATOM 967 N1 C3N 160 14.048 20.060 14.012 1.00 0.00 +ATOM 968 C2 C3N 160 14.691 20.973 14.020 1.00 0.00 +ATOM 969 C3 C3N 160 15.479 22.165 13.885 1.00 0.00 +ATOM 970 H4 C3N 160 14.924 22.969 13.531 1.00 0.00 +ATOM 971 H5 C3N 160 15.864 22.517 14.839 1.00 0.00 +ATOM 972 H6 C3N 160 16.312 21.944 13.206 1.00 0.00 +TER +ATOM 973 N1 C3N 161 10.558 4.821 15.102 1.00 0.00 +ATOM 974 C2 C3N 161 9.687 4.130 15.198 1.00 0.00 +ATOM 975 C3 C3N 161 8.514 3.302 15.192 1.00 0.00 +ATOM 976 H4 C3N 161 8.402 2.778 14.303 1.00 0.00 +ATOM 977 H5 C3N 161 8.555 2.522 15.948 1.00 0.00 +ATOM 978 H6 C3N 161 7.645 3.948 15.370 1.00 0.00 +TER +ATOM 979 N1 C3N 162 28.071 29.278 14.445 1.00 0.00 +ATOM 980 C2 C3N 162 27.922 28.557 15.284 1.00 0.00 +ATOM 981 C3 C3N 162 27.859 27.684 16.422 1.00 0.00 +ATOM 982 H4 C3N 162 27.907 28.201 17.321 1.00 0.00 +ATOM 983 H5 C3N 162 26.914 27.150 16.481 1.00 0.00 +ATOM 984 H6 C3N 162 28.687 26.969 16.344 1.00 0.00 +TER +ATOM 985 N1 C3N 163 17.666 23.140 17.278 1.00 0.00 +ATOM 986 C2 C3N 163 16.811 22.733 17.868 1.00 0.00 +ATOM 987 C3 C3N 163 15.807 22.102 18.677 1.00 0.00 +ATOM 988 H4 C3N 163 16.101 22.000 19.667 1.00 0.00 +ATOM 989 H5 C3N 163 14.895 22.691 18.738 1.00 0.00 +ATOM 990 H6 C3N 163 15.587 21.121 18.237 1.00 0.00 +TER +ATOM 991 N1 C3N 164 27.058 29.157 2.885 1.00 0.00 +ATOM 992 C2 C3N 164 27.334 28.478 2.043 1.00 0.00 +ATOM 993 C3 C3N 164 27.833 27.653 0.980 1.00 0.00 +ATOM 994 H4 C3N 164 28.612 27.038 1.286 1.00 0.00 +ATOM 995 H5 C3N 164 27.084 26.955 0.612 1.00 0.00 +ATOM 996 H6 C3N 164 28.159 28.312 0.166 1.00 0.00 +TER +ATOM 997 N1 C3N 165 1.941 8.588 18.663 1.00 0.00 +ATOM 998 C2 C3N 165 2.466 9.502 19.032 1.00 0.00 +ATOM 999 C3 C3N 165 3.012 10.712 19.576 1.00 0.00 +ATOM 1000 H4 C3N 165 2.910 10.765 20.608 1.00 0.00 +ATOM 1001 H5 C3N 165 4.085 10.789 19.419 1.00 0.00 +ATOM 1002 H6 C3N 165 2.504 11.557 19.095 1.00 0.00 +TER +ATOM 1003 N1 C3N 166 26.841 1.668 25.033 1.00 0.00 +ATOM 1004 C2 C3N 166 26.309 2.215 25.848 1.00 0.00 +ATOM 1005 C3 C3N 166 25.497 2.861 26.839 1.00 0.00 +ATOM 1006 H4 C3N 166 24.880 2.195 27.343 1.00 0.00 +ATOM 1007 H5 C3N 166 26.092 3.312 27.631 1.00 0.00 +ATOM 1008 H6 C3N 166 24.902 3.633 26.336 1.00 0.00 +TER +ATOM 1009 N1 C3N 167 22.322 14.459 14.487 1.00 0.00 +ATOM 1010 C2 C3N 167 23.356 14.039 14.447 1.00 0.00 +ATOM 1011 C3 C3N 167 24.624 13.380 14.321 1.00 0.00 +ATOM 1012 H4 C3N 167 24.855 13.150 13.335 1.00 0.00 +ATOM 1013 H5 C3N 167 25.451 14.011 14.638 1.00 0.00 +ATOM 1014 H6 C3N 167 24.595 12.470 14.932 1.00 0.00 +TER +ATOM 1015 N1 C3N 168 20.661 28.619 9.611 1.00 0.00 +ATOM 1016 C2 C3N 168 20.266 27.740 9.048 1.00 0.00 +ATOM 1017 C3 C3N 168 19.668 26.707 8.250 1.00 0.00 +ATOM 1018 H4 C3N 168 19.736 26.902 7.233 1.00 0.00 +ATOM 1019 H5 C3N 168 20.175 25.752 8.364 1.00 0.00 +ATOM 1020 H6 C3N 168 18.619 26.611 8.555 1.00 0.00 +TER +ATOM 1021 N1 C3N 169 22.507 26.488 0.390 1.00 0.00 +ATOM 1022 C2 C3N 169 22.440 27.421 0.999 1.00 0.00 +ATOM 1023 C3 C3N 169 22.259 28.545 1.874 1.00 0.00 +ATOM 1024 H4 C3N 169 22.476 28.316 2.863 1.00 0.00 +ATOM 1025 H5 C3N 169 22.938 29.362 1.643 1.00 0.00 +ATOM 1026 H6 C3N 169 21.220 28.885 1.776 1.00 0.00 +TER +ATOM 1027 N1 C3N 170 7.721 27.698 12.503 1.00 0.00 +ATOM 1028 C2 C3N 170 6.790 28.110 12.961 1.00 0.00 +ATOM 1029 C3 C3N 170 5.577 28.505 13.618 1.00 0.00 +ATOM 1030 H4 C3N 170 5.618 28.366 14.646 1.00 0.00 +ATOM 1031 H5 C3N 170 5.375 29.568 13.509 1.00 0.00 +ATOM 1032 H6 C3N 170 4.753 27.924 13.184 1.00 0.00 +TER +ATOM 1033 N1 C3N 171 16.271 26.999 25.612 1.00 0.00 +ATOM 1034 C2 C3N 171 16.070 28.033 25.241 1.00 0.00 +ATOM 1035 C3 C3N 171 15.949 29.357 24.703 1.00 0.00 +ATOM 1036 H4 C3N 171 16.127 29.388 23.680 1.00 0.00 +ATOM 1037 H5 C3N 171 14.942 29.754 24.801 1.00 0.00 +ATOM 1038 H6 C3N 171 16.657 30.004 25.236 1.00 0.00 +TER +ATOM 1039 N1 C3N 172 26.892 23.648 10.301 1.00 0.00 +ATOM 1040 C2 C3N 172 25.778 23.721 10.273 1.00 0.00 +ATOM 1041 C3 C3N 172 24.344 23.686 10.316 1.00 0.00 +ATOM 1042 H4 C3N 172 23.978 23.609 11.285 1.00 0.00 +ATOM 1043 H5 C3N 172 23.896 24.605 9.944 1.00 0.00 +ATOM 1044 H6 C3N 172 24.009 22.836 9.709 1.00 0.00 +TER +ATOM 1045 N1 C3N 173 16.830 19.733 27.514 1.00 0.00 +ATOM 1046 C2 C3N 173 17.836 20.168 27.299 1.00 0.00 +ATOM 1047 C3 C3N 173 19.057 20.854 26.986 1.00 0.00 +ATOM 1048 H4 C3N 173 19.155 21.747 27.508 1.00 0.00 +ATOM 1049 H5 C3N 173 19.937 20.287 27.279 1.00 0.00 +ATOM 1050 H6 C3N 173 19.074 21.036 25.904 1.00 0.00 +TER +ATOM 1051 N1 C3N 174 16.503 3.579 24.578 1.00 0.00 +ATOM 1052 C2 C3N 174 15.477 3.310 24.927 1.00 0.00 +ATOM 1053 C3 C3N 174 14.119 2.958 25.228 1.00 0.00 +ATOM 1054 H4 C3N 174 13.814 2.095 24.738 1.00 0.00 +ATOM 1055 H5 C3N 174 13.977 2.721 26.280 1.00 0.00 +ATOM 1056 H6 C3N 174 13.481 3.806 24.949 1.00 0.00 +TER +ATOM 1057 N1 C3N 175 20.726 18.180 8.706 1.00 0.00 +ATOM 1058 C2 C3N 175 19.894 18.498 9.379 1.00 0.00 +ATOM 1059 C3 C3N 175 18.792 18.759 10.261 1.00 0.00 +ATOM 1060 H4 C3N 175 18.872 18.244 11.159 1.00 0.00 +ATOM 1061 H5 C3N 175 18.744 19.802 10.565 1.00 0.00 +ATOM 1062 H6 C3N 175 17.868 18.481 9.738 1.00 0.00 +TER +ATOM 1063 N1 C3N 176 8.692 22.406 19.338 1.00 0.00 +ATOM 1064 C2 C3N 176 8.508 21.990 18.318 1.00 0.00 +ATOM 1065 C3 C3N 176 8.321 21.322 17.062 1.00 0.00 +ATOM 1066 H4 C3N 176 7.736 20.468 17.149 1.00 0.00 +ATOM 1067 H5 C3N 176 7.779 21.933 16.345 1.00 0.00 +ATOM 1068 H6 C3N 176 9.312 21.070 16.663 1.00 0.00 +TER +ATOM 1069 N1 C3N 177 16.673 21.917 9.492 1.00 0.00 +ATOM 1070 C2 C3N 177 15.978 22.640 9.983 1.00 0.00 +ATOM 1071 C3 C3N 177 15.022 23.449 10.684 1.00 0.00 +ATOM 1072 H4 C3N 177 15.044 23.290 11.710 1.00 0.00 +ATOM 1073 H5 C3N 177 15.227 24.512 10.583 1.00 0.00 +ATOM 1074 H6 C3N 177 14.027 23.221 10.280 1.00 0.00 +TER +ATOM 1075 N1 C3N 178 29.231 7.463 17.257 1.00 0.00 +ATOM 1076 C2 C3N 178 29.158 8.444 16.729 1.00 0.00 +ATOM 1077 C3 C3N 178 29.111 9.770 16.181 1.00 0.00 +ATOM 1078 H4 C3N 178 30.012 10.275 16.285 1.00 0.00 +ATOM 1079 H5 C3N 178 28.940 9.767 15.107 1.00 0.00 +ATOM 1080 H6 C3N 178 28.303 10.315 16.685 1.00 0.00 +TER +ATOM 1081 N1 C3N 179 26.160 19.965 18.424 1.00 0.00 +ATOM 1082 C2 C3N 179 25.295 19.742 17.754 1.00 0.00 +ATOM 1083 C3 C3N 179 24.151 19.339 16.987 1.00 0.00 +ATOM 1084 H4 C3N 179 23.287 19.285 17.561 1.00 0.00 +ATOM 1085 H5 C3N 179 23.900 20.058 16.211 1.00 0.00 +ATOM 1086 H6 C3N 179 24.374 18.365 16.534 1.00 0.00 +TER +ATOM 1087 N1 C3N 180 13.217 28.148 16.617 1.00 0.00 +ATOM 1088 C2 C3N 180 14.064 27.671 16.067 1.00 0.00 +ATOM 1089 C3 C3N 180 15.232 27.185 15.390 1.00 0.00 +ATOM 1090 H4 C3N 180 16.079 27.211 15.990 1.00 0.00 +ATOM 1091 H5 C3N 180 15.143 26.136 15.114 1.00 0.00 +ATOM 1092 H6 C3N 180 15.379 27.795 14.490 1.00 0.00 +TER +ATOM 1093 N1 C3N 181 13.900 18.847 22.580 1.00 0.00 +ATOM 1094 C2 C3N 181 12.850 19.016 22.921 1.00 0.00 +ATOM 1095 C3 C3N 181 11.510 19.369 23.291 1.00 0.00 +ATOM 1096 H4 C3N 181 10.933 19.649 22.475 1.00 0.00 +ATOM 1097 H5 C3N 181 10.964 18.530 23.716 1.00 0.00 +ATOM 1098 H6 C3N 181 11.565 20.185 24.022 1.00 0.00 +TER +ATOM 1099 N1 C3N 182 26.480 9.716 2.597 1.00 0.00 +ATOM 1100 C2 C3N 182 27.364 10.259 3.006 1.00 0.00 +ATOM 1101 C3 C3N 182 28.404 11.037 3.619 1.00 0.00 +ATOM 1102 H4 C3N 182 28.375 10.991 4.656 1.00 0.00 +ATOM 1103 H5 C3N 182 29.396 10.667 3.373 1.00 0.00 +ATOM 1104 H6 C3N 182 28.297 12.073 3.276 1.00 0.00 +TER +ATOM 1105 N1 C3N 183 13.498 14.788 11.957 1.00 0.00 +ATOM 1106 C2 C3N 183 12.915 15.727 12.116 1.00 0.00 +ATOM 1107 C3 C3N 183 12.095 16.860 12.432 1.00 0.00 +ATOM 1108 H4 C3N 183 12.159 17.130 13.433 1.00 0.00 +ATOM 1109 H5 C3N 183 12.407 17.758 11.904 1.00 0.00 +ATOM 1110 H6 C3N 183 11.060 16.612 12.166 1.00 0.00 +TER +ATOM 1111 N1 C3N 184 13.070 6.425 27.530 1.00 0.00 +ATOM 1112 C2 C3N 184 12.049 5.986 27.642 1.00 0.00 +ATOM 1113 C3 C3N 184 10.805 5.300 27.846 1.00 0.00 +ATOM 1114 H4 C3N 184 10.680 4.988 28.828 1.00 0.00 +ATOM 1115 H5 C3N 184 9.945 5.942 27.668 1.00 0.00 +ATOM 1116 H6 C3N 184 10.778 4.443 27.162 1.00 0.00 +TER +ATOM 1117 N1 C3N 185 0.568 30.002 20.728 1.00 0.00 +ATOM 1118 C2 C3N 185 1.246 29.115 20.759 1.00 0.00 +ATOM 1119 C3 C3N 185 1.993 27.892 20.820 1.00 0.00 +ATOM 1120 H4 C3N 185 1.647 27.181 20.147 1.00 0.00 +ATOM 1121 H5 C3N 185 3.034 28.028 20.539 1.00 0.00 +ATOM 1122 H6 C3N 185 1.932 27.510 21.847 1.00 0.00 +TER +ATOM 1123 N1 C3N 186 7.172 25.762 10.249 1.00 0.00 +ATOM 1124 C2 C3N 186 8.240 25.663 9.938 1.00 0.00 +ATOM 1125 C3 C3N 186 9.560 25.511 9.397 1.00 0.00 +ATOM 1126 H4 C3N 186 9.737 26.149 8.597 1.00 0.00 +ATOM 1127 H5 C3N 186 10.334 25.777 10.114 1.00 0.00 +ATOM 1128 H6 C3N 186 9.681 24.465 9.090 1.00 0.00 +TER +ATOM 1129 N1 C3N 187 27.557 5.354 23.147 1.00 0.00 +ATOM 1130 C2 C3N 187 27.034 4.727 23.908 1.00 0.00 +ATOM 1131 C3 C3N 187 26.359 4.044 24.975 1.00 0.00 +ATOM 1132 H4 C3N 187 25.490 4.529 25.270 1.00 0.00 +ATOM 1133 H5 C3N 187 26.014 3.055 24.681 1.00 0.00 +ATOM 1134 H6 C3N 187 27.057 3.959 25.817 1.00 0.00 +TER +ATOM 1135 N1 C3N 188 13.210 17.568 3.322 1.00 0.00 +ATOM 1136 C2 C3N 188 13.117 18.072 2.330 1.00 0.00 +ATOM 1137 C3 C3N 188 13.072 18.836 1.116 1.00 0.00 +ATOM 1138 H4 C3N 188 14.014 19.142 0.805 1.00 0.00 +ATOM 1139 H5 C3N 188 12.698 18.256 0.276 1.00 0.00 +ATOM 1140 H6 C3N 188 12.423 19.704 1.288 1.00 0.00 +TER +ATOM 1141 N1 C3N 189 16.814 25.357 7.651 1.00 0.00 +ATOM 1142 C2 C3N 189 16.142 24.497 7.883 1.00 0.00 +ATOM 1143 C3 C3N 189 15.305 23.342 8.041 1.00 0.00 +ATOM 1144 H4 C3N 189 15.804 22.457 7.821 1.00 0.00 +ATOM 1145 H5 C3N 189 14.979 23.205 9.069 1.00 0.00 +ATOM 1146 H6 C3N 189 14.433 23.465 7.387 1.00 0.00 +TER +ATOM 1147 N1 C3N 190 9.344 5.441 20.832 1.00 0.00 +ATOM 1148 C2 C3N 190 9.215 4.833 21.760 1.00 0.00 +ATOM 1149 C3 C3N 190 8.904 4.038 22.914 1.00 0.00 +ATOM 1150 H4 C3N 190 8.453 3.137 22.665 1.00 0.00 +ATOM 1151 H5 C3N 190 9.794 3.738 23.461 1.00 0.00 +ATOM 1152 H6 C3N 190 8.249 4.631 23.565 1.00 0.00 +TER +ATOM 1153 N1 C3N 191 11.419 5.760 15.956 1.00 0.00 +ATOM 1154 C2 C3N 191 10.425 6.212 16.190 1.00 0.00 +ATOM 1155 C3 C3N 191 9.120 6.669 16.575 1.00 0.00 +ATOM 1156 H4 C3N 191 8.992 6.682 17.605 1.00 0.00 +ATOM 1157 H5 C3N 191 8.940 7.700 16.280 1.00 0.00 +ATOM 1158 H6 C3N 191 8.380 6.012 16.102 1.00 0.00 +TER +ATOM 1159 N1 C3N 192 11.042 19.735 19.487 1.00 0.00 +ATOM 1160 C2 C3N 192 11.405 18.680 19.509 1.00 0.00 +ATOM 1161 C3 C3N 192 11.877 17.330 19.385 1.00 0.00 +ATOM 1162 H4 C3N 192 12.753 17.265 18.832 1.00 0.00 +ATOM 1163 H5 C3N 192 12.146 16.897 20.346 1.00 0.00 +ATOM 1164 H6 C3N 192 11.081 16.736 18.919 1.00 0.00 +TER +ATOM 1165 N1 C3N 193 23.609 23.923 17.240 1.00 0.00 +ATOM 1166 C2 C3N 193 22.497 23.836 17.280 1.00 0.00 +ATOM 1167 C3 C3N 193 21.063 23.876 17.315 1.00 0.00 +ATOM 1168 H4 C3N 193 20.658 24.358 16.489 1.00 0.00 +ATOM 1169 H5 C3N 193 20.621 22.883 17.275 1.00 0.00 +ATOM 1170 H6 C3N 193 20.762 24.380 18.242 1.00 0.00 +TER +ATOM 1171 N1 C3N 194 17.155 28.238 3.684 1.00 0.00 +ATOM 1172 C2 C3N 194 16.141 28.643 3.447 1.00 0.00 +ATOM 1173 C3 C3N 194 14.783 29.053 3.232 1.00 0.00 +ATOM 1174 H4 C3N 194 14.277 29.232 4.121 1.00 0.00 +ATOM 1175 H5 C3N 194 14.717 30.000 2.702 1.00 0.00 +ATOM 1176 H6 C3N 194 14.281 28.267 2.654 1.00 0.00 +TER +ATOM 1177 N1 C3N 195 8.752 19.836 23.900 1.00 0.00 +ATOM 1178 C2 C3N 195 8.914 20.853 23.468 1.00 0.00 +ATOM 1179 C3 C3N 195 9.249 22.104 22.849 1.00 0.00 +ATOM 1180 H4 C3N 195 9.388 22.015 21.824 1.00 0.00 +ATOM 1181 H5 C3N 195 8.450 22.836 22.939 1.00 0.00 +ATOM 1182 H6 C3N 195 10.159 22.485 23.329 1.00 0.00 +TER +ATOM 1183 N1 C3N 196 13.162 13.495 9.965 1.00 0.00 +ATOM 1184 C2 C3N 196 13.223 12.910 9.016 1.00 0.00 +ATOM 1185 C3 C3N 196 13.453 12.163 7.812 1.00 0.00 +ATOM 1186 H4 C3N 196 14.050 11.329 7.970 1.00 0.00 +ATOM 1187 H5 C3N 196 12.535 11.748 7.401 1.00 0.00 +ATOM 1188 H6 C3N 196 13.917 12.836 7.081 1.00 0.00 +TER +ATOM 1189 N1 C3N 197 15.608 3.259 19.529 1.00 0.00 +ATOM 1190 C2 C3N 197 15.904 2.532 20.323 1.00 0.00 +ATOM 1191 C3 C3N 197 16.260 1.709 21.443 1.00 0.00 +ATOM 1192 H4 C3N 197 15.521 1.688 22.172 1.00 0.00 +ATOM 1193 H5 C3N 197 16.379 0.664 21.168 1.00 0.00 +ATOM 1194 H6 C3N 197 17.200 2.093 21.859 1.00 0.00 +TER +ATOM 1195 N1 C3N 198 11.331 6.963 13.923 1.00 0.00 +ATOM 1196 C2 C3N 198 11.619 6.812 12.855 1.00 0.00 +ATOM 1197 C3 C3N 198 11.845 6.657 11.446 1.00 0.00 +ATOM 1198 H4 C3N 198 11.591 7.507 10.907 1.00 0.00 +ATOM 1199 H5 C3N 198 12.896 6.507 11.211 1.00 0.00 +ATOM 1200 H6 C3N 198 11.261 5.794 11.103 1.00 0.00 +TER +ATOM 1201 N1 C3N 199 13.896 14.089 4.406 1.00 0.00 +ATOM 1202 C2 C3N 199 13.817 14.705 3.479 1.00 0.00 +ATOM 1203 C3 C3N 199 13.757 15.374 2.211 1.00 0.00 +ATOM 1204 H4 C3N 199 13.156 14.875 1.527 1.00 0.00 +ATOM 1205 H5 C3N 199 13.302 16.359 2.283 1.00 0.00 +ATOM 1206 H6 C3N 199 14.782 15.465 1.829 1.00 0.00 +TER +ATOM 1207 N1 C3N 200 20.249 15.558 23.976 1.00 0.00 +ATOM 1208 C2 C3N 200 19.644 14.782 24.502 1.00 0.00 +ATOM 1209 C3 C3N 200 18.845 13.719 25.043 1.00 0.00 +ATOM 1210 H4 C3N 200 19.206 12.781 24.785 1.00 0.00 +ATOM 1211 H5 C3N 200 18.853 13.709 26.131 1.00 0.00 +ATOM 1212 H6 C3N 200 17.818 13.851 24.680 1.00 0.00 +TER +ATOM 1213 N1 C3N 201 2.670 0.597 9.825 1.00 0.00 +ATOM 1214 C2 C3N 201 3.253 1.258 10.510 1.00 0.00 +ATOM 1215 C3 C3N 201 4.103 1.994 11.402 1.00 0.00 +ATOM 1216 H4 C3N 201 5.083 2.049 11.063 1.00 0.00 +ATOM 1217 H5 C3N 201 3.803 3.036 11.493 1.00 0.00 +ATOM 1218 H6 C3N 201 4.062 1.508 12.385 1.00 0.00 +TER +ATOM 1219 O WAT 202 24.309 27.445 4.138 1.00 0.00 +ATOM 1220 H1 WAT 202 24.785 27.772 4.362 1.00 0.00 +ATOM 1221 H2 WAT 202 23.737 27.686 4.142 1.00 0.00 +TER +ATOM 1222 O WAT 203 1.467 24.798 5.756 1.00 0.00 +ATOM 1223 H1 WAT 203 1.815 24.568 6.215 1.00 0.00 +ATOM 1224 H2 WAT 203 0.932 24.523 5.604 1.00 0.00 +TER +ATOM 1225 O WAT 204 12.451 12.957 21.246 1.00 0.00 +ATOM 1226 H1 WAT 204 11.989 12.994 21.659 1.00 0.00 +ATOM 1227 H2 WAT 204 13.001 13.213 21.373 1.00 0.00 +TER +ATOM 1228 O WAT 205 2.974 23.225 7.182 1.00 0.00 +ATOM 1229 H1 WAT 205 3.261 22.677 7.220 1.00 0.00 +ATOM 1230 H2 WAT 205 2.355 23.249 7.146 1.00 0.00 +TER +ATOM 1231 O WAT 206 7.887 22.998 0.816 1.00 0.00 +ATOM 1232 H1 WAT 206 7.537 22.892 1.317 1.00 0.00 +ATOM 1233 H2 WAT 206 7.700 23.405 0.387 1.00 0.00 +TER +ATOM 1234 O WAT 207 19.355 29.038 11.639 1.00 0.00 +ATOM 1235 H1 WAT 207 19.375 29.644 11.512 1.00 0.00 +ATOM 1236 H2 WAT 207 18.925 28.816 12.027 1.00 0.00 +TER +ATOM 1237 O WAT 208 5.557 14.633 24.261 1.00 0.00 +ATOM 1238 H1 WAT 208 5.055 14.848 24.557 1.00 0.00 +ATOM 1239 H2 WAT 208 5.630 14.023 24.179 1.00 0.00 +TER +ATOM 1240 O WAT 209 26.451 21.929 28.380 1.00 0.00 +ATOM 1241 H1 WAT 209 25.874 21.954 28.604 1.00 0.00 +ATOM 1242 H2 WAT 209 26.553 21.714 27.808 1.00 0.00 +TER +ATOM 1243 O WAT 210 27.916 10.700 23.624 1.00 0.00 +ATOM 1244 H1 WAT 210 28.500 10.563 23.466 1.00 0.00 +ATOM 1245 H2 WAT 210 27.479 10.260 23.610 1.00 0.00 +TER +ATOM 1246 O WAT 211 22.372 12.588 15.394 1.00 0.00 +ATOM 1247 H1 WAT 211 22.676 12.531 15.932 1.00 0.00 +ATOM 1248 H2 WAT 211 22.415 13.113 15.068 1.00 0.00 +TER +ATOM 1249 O WAT 212 8.209 16.057 29.459 1.00 0.00 +ATOM 1250 H1 WAT 212 8.320 15.516 29.742 1.00 0.00 +ATOM 1251 H2 WAT 212 7.637 16.192 29.261 1.00 0.00 +TER +ATOM 1252 O WAT 213 15.837 27.793 5.983 1.00 0.00 +ATOM 1253 H1 WAT 213 15.940 27.759 6.594 1.00 0.00 +ATOM 1254 H2 WAT 213 15.257 27.848 5.769 1.00 0.00 +TER +ATOM 1255 O WAT 214 9.314 21.905 4.607 1.00 0.00 +ATOM 1256 H1 WAT 214 9.737 21.495 4.801 1.00 0.00 +ATOM 1257 H2 WAT 214 8.748 21.712 4.444 1.00 0.00 +TER +ATOM 1258 O WAT 215 28.732 18.286 29.094 1.00 0.00 +ATOM 1259 H1 WAT 215 28.383 18.206 29.600 1.00 0.00 +ATOM 1260 H2 WAT 215 29.214 17.911 28.987 1.00 0.00 +TER +ATOM 1261 O WAT 216 16.297 28.523 17.401 1.00 0.00 +ATOM 1262 H1 WAT 216 16.661 28.107 17.119 1.00 0.00 +ATOM 1263 H2 WAT 216 16.194 29.074 17.137 1.00 0.00 +TER +ATOM 1264 O WAT 217 27.551 22.094 20.712 1.00 0.00 +ATOM 1265 H1 WAT 217 28.036 21.922 20.367 1.00 0.00 +ATOM 1266 H2 WAT 217 27.204 22.578 20.540 1.00 0.00 +TER +ATOM 1267 O WAT 218 9.880 4.796 17.837 1.00 0.00 +ATOM 1268 H1 WAT 218 9.406 4.566 18.165 1.00 0.00 +ATOM 1269 H2 WAT 218 10.233 4.418 17.496 1.00 0.00 +TER +ATOM 1270 O WAT 219 18.559 15.491 26.030 1.00 0.00 +ATOM 1271 H1 WAT 219 18.523 16.110 26.028 1.00 0.00 +ATOM 1272 H2 WAT 219 19.007 15.205 25.712 1.00 0.00 +TER +ATOM 1273 O WAT 220 13.300 25.012 2.271 1.00 0.00 +ATOM 1274 H1 WAT 220 13.263 25.464 1.848 1.00 0.00 +ATOM 1275 H2 WAT 220 13.079 24.447 2.140 1.00 0.00 +TER +ATOM 1276 O WAT 221 18.216 8.788 1.457 1.00 0.00 +ATOM 1277 H1 WAT 221 18.726 9.077 1.255 1.00 0.00 +ATOM 1278 H2 WAT 221 17.739 8.696 1.071 1.00 0.00 +TER +ATOM 1279 O WAT 222 13.264 9.440 22.284 1.00 0.00 +ATOM 1280 H1 WAT 222 13.436 10.036 22.282 1.00 0.00 +ATOM 1281 H2 WAT 222 13.693 8.994 22.251 1.00 0.00 +TER +ATOM 1282 O WAT 223 6.490 5.237 14.848 1.00 0.00 +ATOM 1283 H1 WAT 223 6.443 4.708 15.168 1.00 0.00 +ATOM 1284 H2 WAT 223 7.049 5.468 14.711 1.00 0.00 +TER +ATOM 1285 O WAT 224 15.939 24.200 29.863 1.00 0.00 +ATOM 1286 H1 WAT 224 16.558 24.199 29.882 1.00 0.00 +ATOM 1287 H2 WAT 224 15.628 23.665 29.831 1.00 0.00 +TER +ATOM 1288 O WAT 225 13.114 25.714 7.906 1.00 0.00 +ATOM 1289 H1 WAT 225 12.723 25.233 7.909 1.00 0.00 +ATOM 1290 H2 WAT 225 12.894 26.293 7.928 1.00 0.00 +TER +ATOM 1291 O WAT 226 5.462 14.206 29.107 1.00 0.00 +ATOM 1292 H1 WAT 226 5.460 13.700 29.467 1.00 0.00 +ATOM 1293 H2 WAT 226 4.928 14.484 28.961 1.00 0.00 +TER +ATOM 1294 O WAT 227 9.469 6.603 10.371 1.00 0.00 +ATOM 1295 H1 WAT 227 8.926 6.841 10.187 1.00 0.00 +ATOM 1296 H2 WAT 227 9.510 6.002 10.515 1.00 0.00 +TER +ATOM 1297 O WAT 228 2.853 20.849 20.216 1.00 0.00 +ATOM 1298 H1 WAT 228 3.262 21.047 20.639 1.00 0.00 +ATOM 1299 H2 WAT 228 2.925 20.293 19.951 1.00 0.00 +TER +ATOM 1300 O WAT 229 1.105 1.046 22.360 1.00 0.00 +ATOM 1301 H1 WAT 229 1.688 1.162 22.182 1.00 0.00 +ATOM 1302 H2 WAT 229 0.706 0.787 21.963 1.00 0.00 +TER +ATOM 1303 O WAT 230 24.339 29.398 18.606 1.00 0.00 +ATOM 1304 H1 WAT 230 24.520 29.958 18.801 1.00 0.00 +ATOM 1305 H2 WAT 230 23.735 29.273 18.539 1.00 0.00 +TER +ATOM 1306 O WAT 231 18.371 23.092 8.025 1.00 0.00 +ATOM 1307 H1 WAT 231 18.357 22.472 8.013 1.00 0.00 +ATOM 1308 H2 WAT 231 18.796 23.386 8.368 1.00 0.00 +TER +ATOM 1309 O WAT 232 25.729 24.346 22.597 1.00 0.00 +ATOM 1310 H1 WAT 232 26.344 24.272 22.579 1.00 0.00 +ATOM 1311 H2 WAT 232 25.484 24.915 22.585 1.00 0.00 +TER +ATOM 1312 O WAT 233 3.590 22.156 1.722 1.00 0.00 +ATOM 1313 H1 WAT 233 3.867 21.659 1.475 1.00 0.00 +ATOM 1314 H2 WAT 233 3.932 22.609 1.971 1.00 0.00 +TER +ATOM 1315 O WAT 234 28.881 13.301 29.009 1.00 0.00 +ATOM 1316 H1 WAT 234 28.651 12.734 29.112 1.00 0.00 +ATOM 1317 H2 WAT 234 29.479 13.371 28.865 1.00 0.00 +TER +ATOM 1318 O WAT 235 3.508 29.958 14.091 1.00 0.00 +ATOM 1319 H1 WAT 235 2.890 30.010 14.120 1.00 0.00 +ATOM 1320 H2 WAT 235 3.783 29.431 14.267 1.00 0.00 +TER +ATOM 1321 O WAT 236 6.284 6.677 23.973 1.00 0.00 +ATOM 1322 H1 WAT 236 5.895 6.196 24.003 1.00 0.00 +ATOM 1323 H2 WAT 236 6.062 7.254 23.923 1.00 0.00 +TER +ATOM 1324 O WAT 237 22.476 15.199 23.889 1.00 0.00 +ATOM 1325 H1 WAT 237 22.105 15.638 24.122 1.00 0.00 +ATOM 1326 H2 WAT 237 22.286 14.852 23.412 1.00 0.00 +TER +ATOM 1327 O WAT 238 12.998 19.708 29.468 1.00 0.00 +ATOM 1328 H1 WAT 238 12.382 19.648 29.507 1.00 0.00 +ATOM 1329 H2 WAT 238 13.253 20.272 29.426 1.00 0.00 +TER +ATOM 1330 O WAT 239 7.325 3.767 5.114 1.00 0.00 +ATOM 1331 H1 WAT 239 7.306 3.483 4.563 1.00 0.00 +ATOM 1332 H2 WAT 239 7.849 3.765 5.446 1.00 0.00 +TER +ATOM 1333 O WAT 240 2.007 20.693 2.684 1.00 0.00 +ATOM 1334 H1 WAT 240 1.650 20.601 3.182 1.00 0.00 +ATOM 1335 H2 WAT 240 2.487 20.316 2.572 1.00 0.00 +TER +ATOM 1336 O WAT 241 18.038 9.570 19.615 1.00 0.00 +ATOM 1337 H1 WAT 241 17.511 9.244 19.640 1.00 0.00 +ATOM 1338 H2 WAT 241 18.054 10.109 19.308 1.00 0.00 +TER +ATOM 1339 O WAT 242 15.756 27.075 1.877 1.00 0.00 +ATOM 1340 H1 WAT 242 15.254 27.413 2.013 1.00 0.00 +ATOM 1341 H2 WAT 242 16.285 27.356 1.716 1.00 0.00 +TER +ATOM 1342 O WAT 243 20.803 19.919 18.730 1.00 0.00 +ATOM 1343 H1 WAT 243 21.329 20.059 18.433 1.00 0.00 +ATOM 1344 H2 WAT 243 20.674 19.329 18.870 1.00 0.00 +TER +ATOM 1345 O WAT 244 16.014 22.081 5.932 1.00 0.00 +ATOM 1346 H1 WAT 244 15.960 22.669 6.120 1.00 0.00 +ATOM 1347 H2 WAT 244 16.574 21.817 5.898 1.00 0.00 +TER +ATOM 1348 O WAT 245 25.389 24.858 6.701 1.00 0.00 +ATOM 1349 H1 WAT 245 25.922 25.174 6.686 1.00 0.00 +ATOM 1350 H2 WAT 245 25.396 24.238 6.694 1.00 0.00 +TER +ATOM 1351 O WAT 246 26.413 17.039 1.330 1.00 0.00 +ATOM 1352 H1 WAT 246 25.970 17.144 0.909 1.00 0.00 +ATOM 1353 H2 WAT 246 26.263 16.819 1.890 1.00 0.00 +TER +ATOM 1354 O WAT 247 16.293 5.030 12.568 1.00 0.00 +ATOM 1355 H1 WAT 247 16.559 5.230 13.092 1.00 0.00 +ATOM 1356 H2 WAT 247 16.392 5.332 12.036 1.00 0.00 +TER +ATOM 1357 O WAT 248 19.640 26.085 16.937 1.00 0.00 +ATOM 1358 H1 WAT 248 19.575 26.693 17.043 1.00 0.00 +ATOM 1359 H2 WAT 248 19.153 25.750 16.749 1.00 0.00 +TER +ATOM 1360 O WAT 249 21.497 19.780 22.394 1.00 0.00 +ATOM 1361 H1 WAT 249 21.290 20.125 22.866 1.00 0.00 +ATOM 1362 H2 WAT 249 22.102 19.654 22.344 1.00 0.00 +TER +ATOM 1363 O WAT 250 23.650 1.399 0.630 1.00 0.00 +ATOM 1364 H1 WAT 250 23.438 1.184 1.171 1.00 0.00 +ATOM 1365 H2 WAT 250 23.902 1.964 0.598 1.00 0.00 +TER +ATOM 1366 O WAT 251 18.676 17.918 20.122 1.00 0.00 +ATOM 1367 H1 WAT 251 18.321 18.193 19.695 1.00 0.00 +ATOM 1368 H2 WAT 251 18.606 17.313 20.241 1.00 0.00 +TER +ATOM 1369 O WAT 252 3.433 14.549 10.703 1.00 0.00 +ATOM 1370 H1 WAT 252 3.051 14.061 10.742 1.00 0.00 +ATOM 1371 H2 WAT 252 3.205 15.124 10.734 1.00 0.00 +TER +ATOM 1372 O WAT 253 29.396 24.308 16.919 1.00 0.00 +ATOM 1373 H1 WAT 253 29.639 23.938 17.353 1.00 0.00 +ATOM 1374 H2 WAT 253 29.632 24.873 16.825 1.00 0.00 +TER +ATOM 1375 O WAT 254 12.737 19.899 8.991 1.00 0.00 +ATOM 1376 H1 WAT 254 12.145 19.766 8.863 1.00 0.00 +ATOM 1377 H2 WAT 254 13.110 19.461 9.224 1.00 0.00 +TER +ATOM 1378 O WAT 255 28.712 7.874 13.432 1.00 0.00 +ATOM 1379 H1 WAT 255 29.027 8.040 13.939 1.00 0.00 +ATOM 1380 H2 WAT 255 28.882 7.371 13.111 1.00 0.00 +TER +ATOM 1381 O WAT 256 23.887 17.649 22.875 1.00 0.00 +ATOM 1382 H1 WAT 256 23.538 17.971 23.274 1.00 0.00 +ATOM 1383 H2 WAT 256 23.755 17.054 22.758 1.00 0.00 +TER +ATOM 1384 O WAT 257 8.460 20.196 19.801 1.00 0.00 +ATOM 1385 H1 WAT 257 8.109 20.516 19.402 1.00 0.00 +ATOM 1386 H2 WAT 257 8.516 19.582 19.741 1.00 0.00 +TER +ATOM 1387 O WAT 258 10.358 16.035 0.290 1.00 0.00 +ATOM 1388 H1 WAT 258 10.736 16.427 -0.006 1.00 0.00 +ATOM 1389 H2 WAT 258 9.853 15.815 0.005 1.00 0.00 +TER +ATOM 1390 O WAT 259 27.082 4.144 16.545 1.00 0.00 +ATOM 1391 H1 WAT 259 26.898 4.726 16.653 1.00 0.00 +ATOM 1392 H2 WAT 259 27.679 3.989 16.615 1.00 0.00 +TER +ATOM 1393 O WAT 260 27.925 11.926 7.008 1.00 0.00 +ATOM 1394 H1 WAT 260 27.775 11.326 6.960 1.00 0.00 +ATOM 1395 H2 WAT 260 27.479 12.357 7.021 1.00 0.00 +TER +ATOM 1396 O WAT 261 18.300 22.673 2.337 1.00 0.00 +ATOM 1397 H1 WAT 261 18.919 22.666 2.295 1.00 0.00 +ATOM 1398 H2 WAT 261 18.000 23.213 2.391 1.00 0.00 +TER +ATOM 1399 O WAT 262 15.544 23.387 20.394 1.00 0.00 +ATOM 1400 H1 WAT 262 15.894 23.834 20.144 1.00 0.00 +ATOM 1401 H2 WAT 262 15.001 23.237 20.134 1.00 0.00 +TER +ATOM 1402 O WAT 263 11.368 26.143 11.684 1.00 0.00 +ATOM 1403 H1 WAT 263 11.950 25.937 11.740 1.00 0.00 +ATOM 1404 H2 WAT 263 11.042 26.292 12.189 1.00 0.00 +TER +ATOM 1405 O WAT 264 8.874 10.116 3.569 1.00 0.00 +ATOM 1406 H1 WAT 264 8.648 10.592 3.242 1.00 0.00 +ATOM 1407 H2 WAT 264 8.495 9.774 3.922 1.00 0.00 +TER +ATOM 1408 O WAT 265 0.961 15.819 25.083 1.00 0.00 +ATOM 1409 H1 WAT 265 1.550 15.789 25.275 1.00 0.00 +ATOM 1410 H2 WAT 265 0.714 16.366 24.926 1.00 0.00 +TER +ATOM 1411 O WAT 266 2.084 9.051 26.728 1.00 0.00 +ATOM 1412 H1 WAT 266 2.318 9.431 26.297 1.00 0.00 +ATOM 1413 H2 WAT 266 2.207 8.444 26.705 1.00 0.00 +TER +ATOM 1414 O WAT 267 27.534 16.432 3.529 1.00 0.00 +ATOM 1415 H1 WAT 267 27.923 16.914 3.507 1.00 0.00 +ATOM 1416 H2 WAT 267 27.757 15.854 3.549 1.00 0.00 +TER +ATOM 1417 O WAT 268 12.242 24.060 27.307 1.00 0.00 +ATOM 1418 H1 WAT 268 12.383 23.699 27.792 1.00 0.00 +ATOM 1419 H2 WAT 268 12.002 23.809 26.794 1.00 0.00 +TER +ATOM 1420 O WAT 269 17.208 19.586 18.428 1.00 0.00 +ATOM 1421 H1 WAT 269 17.298 19.877 18.969 1.00 0.00 +ATOM 1422 H2 WAT 269 17.677 19.287 18.155 1.00 0.00 +TER +ATOM 1423 O WAT 270 17.239 24.601 1.397 1.00 0.00 +ATOM 1424 H1 WAT 270 16.816 24.951 1.110 1.00 0.00 +ATOM 1425 H2 WAT 270 17.062 24.109 1.730 1.00 0.00 +TER +ATOM 1426 O WAT 271 19.284 24.358 2.679 1.00 0.00 +ATOM 1427 H1 WAT 271 18.824 24.476 2.280 1.00 0.00 +ATOM 1428 H2 WAT 271 19.567 24.825 2.973 1.00 0.00 +TER +ATOM 1429 O WAT 272 13.609 21.370 5.906 1.00 0.00 +ATOM 1430 H1 WAT 272 13.700 21.521 5.312 1.00 0.00 +ATOM 1431 H2 WAT 272 13.114 21.033 6.068 1.00 0.00 +TER +ATOM 1432 O WAT 273 22.843 21.856 21.414 1.00 0.00 +ATOM 1433 H1 WAT 273 23.276 22.032 21.822 1.00 0.00 +ATOM 1434 H2 WAT 273 22.862 22.065 20.831 1.00 0.00 +TER +ATOM 1435 O WAT 274 23.938 1.418 20.331 1.00 0.00 +ATOM 1436 H1 WAT 274 23.516 1.277 19.899 1.00 0.00 +ATOM 1437 H2 WAT 274 24.518 1.557 20.164 1.00 0.00 +TER +ATOM 1438 O WAT 275 13.373 15.019 19.450 1.00 0.00 +ATOM 1439 H1 WAT 275 13.682 14.941 18.918 1.00 0.00 +ATOM 1440 H2 WAT 275 13.604 14.794 19.979 1.00 0.00 +TER +ATOM 1441 O WAT 276 28.716 26.838 14.769 1.00 0.00 +ATOM 1442 H1 WAT 276 29.169 26.470 14.977 1.00 0.00 +ATOM 1443 H2 WAT 276 28.123 26.695 14.882 1.00 0.00 +TER +ATOM 1444 O WAT 277 13.293 4.298 11.303 1.00 0.00 +ATOM 1445 H1 WAT 277 12.945 4.743 11.048 1.00 0.00 +ATOM 1446 H2 WAT 277 13.910 4.359 11.323 1.00 0.00 +TER +ATOM 1447 O WAT 278 1.812 13.323 17.235 1.00 0.00 +ATOM 1448 H1 WAT 278 1.893 13.812 16.863 1.00 0.00 +ATOM 1449 H2 WAT 278 1.672 13.408 17.833 1.00 0.00 +TER +ATOM 1450 O WAT 279 5.880 23.071 6.159 1.00 0.00 +ATOM 1451 H1 WAT 279 6.271 23.252 6.605 1.00 0.00 +ATOM 1452 H2 WAT 279 5.946 22.513 5.897 1.00 0.00 +TER +ATOM 1453 O WAT 280 14.525 17.125 4.048 1.00 0.00 +ATOM 1454 H1 WAT 280 14.762 17.698 4.039 1.00 0.00 +ATOM 1455 H2 WAT 280 14.903 16.633 4.052 1.00 0.00 +TER +ATOM 1456 O WAT 281 2.938 3.590 4.371 1.00 0.00 +ATOM 1457 H1 WAT 281 3.495 3.763 4.162 1.00 0.00 +ATOM 1458 H2 WAT 281 2.713 3.030 4.229 1.00 0.00 +TER +ATOM 1459 O WAT 282 28.649 11.960 18.302 1.00 0.00 +ATOM 1460 H1 WAT 282 29.118 12.045 18.698 1.00 0.00 +ATOM 1461 H2 WAT 282 28.530 11.393 18.079 1.00 0.00 +TER +ATOM 1462 O WAT 283 14.193 5.432 19.857 1.00 0.00 +ATOM 1463 H1 WAT 283 13.684 5.083 19.796 1.00 0.00 +ATOM 1464 H2 WAT 283 14.142 6.049 19.901 1.00 0.00 +TER +ATOM 1465 O WAT 284 28.261 5.332 12.141 1.00 0.00 +ATOM 1466 H1 WAT 284 28.738 5.322 11.746 1.00 0.00 +ATOM 1467 H2 WAT 284 27.898 5.834 12.177 1.00 0.00 +TER +ATOM 1468 O WAT 285 22.725 2.454 25.350 1.00 0.00 +ATOM 1469 H1 WAT 285 22.739 2.565 25.960 1.00 0.00 +ATOM 1470 H2 WAT 285 22.246 2.650 25.009 1.00 0.00 +TER +ATOM 1471 O WAT 286 28.916 4.582 28.675 1.00 0.00 +ATOM 1472 H1 WAT 286 28.660 5.094 28.913 1.00 0.00 +ATOM 1473 H2 WAT 286 29.437 4.352 28.921 1.00 0.00 +TER +ATOM 1474 O WAT 287 17.086 3.059 8.809 1.00 0.00 +ATOM 1475 H1 WAT 287 17.696 3.036 8.918 1.00 0.00 +ATOM 1476 H2 WAT 287 16.719 2.597 8.999 1.00 0.00 +TER +ATOM 1477 O WAT 288 12.092 7.128 21.465 1.00 0.00 +ATOM 1478 H1 WAT 288 12.158 7.726 21.616 1.00 0.00 +ATOM 1479 H2 WAT 288 12.571 6.739 21.521 1.00 0.00 +TER +ATOM 1480 O WAT 289 19.414 7.884 12.026 1.00 0.00 +ATOM 1481 H1 WAT 289 20.003 8.001 11.870 1.00 0.00 +ATOM 1482 H2 WAT 289 19.131 8.235 12.452 1.00 0.00 +TER +ATOM 1483 O WAT 290 22.557 11.689 23.946 1.00 0.00 +ATOM 1484 H1 WAT 290 22.262 11.348 24.371 1.00 0.00 +ATOM 1485 H2 WAT 290 22.746 12.263 24.086 1.00 0.00 +TER +ATOM 1486 O WAT 291 8.298 13.401 24.255 1.00 0.00 +ATOM 1487 H1 WAT 291 8.835 13.210 24.011 1.00 0.00 +ATOM 1488 H2 WAT 291 8.282 13.910 24.609 1.00 0.00 +TER +ATOM 1489 O WAT 292 6.620 2.528 11.350 1.00 0.00 +ATOM 1490 H1 WAT 292 6.558 2.861 11.869 1.00 0.00 +ATOM 1491 H2 WAT 292 6.566 1.910 11.369 1.00 0.00 +TER +ATOM 1492 O WAT 293 17.626 1.625 23.721 1.00 0.00 +ATOM 1493 H1 WAT 293 17.878 1.314 23.247 1.00 0.00 +ATOM 1494 H2 WAT 293 17.990 1.917 24.130 1.00 0.00 +TER +ATOM 1495 O WAT 294 19.725 16.475 1.176 1.00 0.00 +ATOM 1496 H1 WAT 294 20.083 16.944 1.365 1.00 0.00 +ATOM 1497 H2 WAT 294 19.936 15.892 1.206 1.00 0.00 +TER +ATOM 1498 O WAT 295 24.744 18.171 0.094 1.00 0.00 +ATOM 1499 H1 WAT 295 24.367 18.653 -0.003 1.00 0.00 +ATOM 1500 H2 WAT 295 24.539 17.593 0.001 1.00 0.00 +TER +ATOM 1501 O WAT 296 13.423 11.277 24.303 1.00 0.00 +ATOM 1502 H1 WAT 296 13.058 10.900 24.633 1.00 0.00 +ATOM 1503 H2 WAT 296 13.195 11.578 23.812 1.00 0.00 +TER +ATOM 1504 O WAT 297 23.175 16.667 19.401 1.00 0.00 +ATOM 1505 H1 WAT 297 23.750 16.736 19.622 1.00 0.00 +ATOM 1506 H2 WAT 297 22.777 16.287 19.685 1.00 0.00 +TER +ATOM 1507 O WAT 298 5.010 22.231 19.698 1.00 0.00 +ATOM 1508 H1 WAT 298 4.623 22.714 19.738 1.00 0.00 +ATOM 1509 H2 WAT 298 4.878 21.702 19.992 1.00 0.00 +TER +ATOM 1510 O WAT 299 10.711 11.640 7.939 1.00 0.00 +ATOM 1511 H1 WAT 299 11.186 11.904 8.238 1.00 0.00 +ATOM 1512 H2 WAT 299 10.130 11.739 8.131 1.00 0.00 +TER +ATOM 1513 O WAT 300 8.968 18.662 8.167 1.00 0.00 +ATOM 1514 H1 WAT 300 9.276 18.125 8.132 1.00 0.00 +ATOM 1515 H2 WAT 300 9.279 19.197 8.199 1.00 0.00 +TER +ATOM 1516 O WAT 301 8.826 12.046 8.656 1.00 0.00 +ATOM 1517 H1 WAT 301 8.630 12.010 8.069 1.00 0.00 +ATOM 1518 H2 WAT 301 8.481 11.807 9.113 1.00 0.00 +TER +ATOM 1519 O WAT 302 26.126 18.383 12.488 1.00 0.00 +ATOM 1520 H1 WAT 302 26.352 17.822 12.351 1.00 0.00 +ATOM 1521 H2 WAT 302 25.515 18.462 12.560 1.00 0.00 +TER +ATOM 1522 O WAT 303 14.550 1.109 7.770 1.00 0.00 +ATOM 1523 H1 WAT 303 15.166 1.151 7.709 1.00 0.00 +ATOM 1524 H2 WAT 303 14.300 0.618 8.055 1.00 0.00 +TER +ATOM 1525 O WAT 304 29.426 17.866 5.758 1.00 0.00 +ATOM 1526 H1 WAT 304 29.644 18.430 5.893 1.00 0.00 +ATOM 1527 H2 WAT 304 29.800 17.373 5.794 1.00 0.00 +TER +ATOM 1528 O WAT 305 28.855 15.742 8.818 1.00 0.00 +ATOM 1529 H1 WAT 305 29.378 16.032 8.981 1.00 0.00 +ATOM 1530 H2 WAT 305 28.334 16.068 8.732 1.00 0.00 +TER +ATOM 1531 O WAT 306 23.268 3.901 26.053 1.00 0.00 +ATOM 1532 H1 WAT 306 23.132 3.879 25.448 1.00 0.00 +ATOM 1533 H2 WAT 306 23.367 4.448 26.329 1.00 0.00 +TER +ATOM 1534 O WAT 307 26.599 3.667 3.968 1.00 0.00 +ATOM 1535 H1 WAT 307 27.207 3.575 3.891 1.00 0.00 +ATOM 1536 H2 WAT 307 26.243 3.812 3.481 1.00 0.00 +TER +ATOM 1537 O WAT 308 0.609 17.276 14.283 1.00 0.00 +ATOM 1538 H1 WAT 308 1.083 17.632 14.102 1.00 0.00 +ATOM 1539 H2 WAT 308 0.533 16.712 14.037 1.00 0.00 +TER +ATOM 1540 O WAT 309 0.564 15.970 8.084 1.00 0.00 +ATOM 1541 H1 WAT 309 0.033 15.712 8.275 1.00 0.00 +ATOM 1542 H2 WAT 309 0.803 15.815 7.533 1.00 0.00 +TER +ATOM 1543 O WAT 310 14.595 15.208 24.882 1.00 0.00 +ATOM 1544 H1 WAT 310 15.004 15.607 24.639 1.00 0.00 +ATOM 1545 H2 WAT 310 14.795 14.712 25.196 1.00 0.00 +TER +ATOM 1546 O WAT 311 12.016 2.468 11.444 1.00 0.00 +ATOM 1547 H1 WAT 311 12.307 2.898 11.783 1.00 0.00 +ATOM 1548 H2 WAT 311 11.398 2.424 11.465 1.00 0.00 +TER +ATOM 1549 O WAT 312 9.839 14.237 24.536 1.00 0.00 +ATOM 1550 H1 WAT 312 10.320 14.315 24.152 1.00 0.00 +ATOM 1551 H2 WAT 312 9.515 14.729 24.729 1.00 0.00 +TER +ATOM 1552 O WAT 313 11.665 8.004 24.112 1.00 0.00 +ATOM 1553 H1 WAT 313 11.991 7.937 23.590 1.00 0.00 +ATOM 1554 H2 WAT 313 11.323 7.534 24.327 1.00 0.00 +TER +ATOM 1555 O WAT 314 19.806 27.659 1.647 1.00 0.00 +ATOM 1556 H1 WAT 314 19.540 28.199 1.795 1.00 0.00 +ATOM 1557 H2 WAT 314 20.423 27.601 1.668 1.00 0.00 +TER +ATOM 1558 O WAT 315 24.078 27.908 29.789 1.00 0.00 +ATOM 1559 H1 WAT 315 23.999 28.520 29.733 1.00 0.00 +ATOM 1560 H2 WAT 315 24.646 27.664 29.748 1.00 0.00 +TER +ATOM 1561 O WAT 316 23.419 7.812 5.352 1.00 0.00 +ATOM 1562 H1 WAT 316 22.871 7.772 5.065 1.00 0.00 +ATOM 1563 H2 WAT 316 23.490 8.197 5.832 1.00 0.00 +TER +ATOM 1564 O WAT 317 22.774 16.179 15.619 1.00 0.00 +ATOM 1565 H1 WAT 317 22.986 16.447 16.137 1.00 0.00 +ATOM 1566 H2 WAT 317 23.069 16.267 15.081 1.00 0.00 +TER +ATOM 1567 O WAT 318 27.431 25.149 16.756 1.00 0.00 +ATOM 1568 H1 WAT 318 27.971 25.317 17.010 1.00 0.00 +ATOM 1569 H2 WAT 318 27.059 25.578 16.506 1.00 0.00 +TER +ATOM 1570 O WAT 319 13.373 28.852 10.267 1.00 0.00 +ATOM 1571 H1 WAT 319 12.791 29.063 10.248 1.00 0.00 +ATOM 1572 H2 WAT 319 13.664 28.697 9.741 1.00 0.00 +TER +ATOM 1573 O WAT 320 0.160 25.289 13.384 1.00 0.00 +ATOM 1574 H1 WAT 320 0.001 25.042 13.929 1.00 0.00 +ATOM 1575 H2 WAT 320 0.314 25.889 13.348 1.00 0.00 +TER +ATOM 1576 O WAT 321 20.173 27.476 3.657 1.00 0.00 +ATOM 1577 H1 WAT 321 19.625 27.716 3.821 1.00 0.00 +ATOM 1578 H2 WAT 321 20.212 26.882 3.486 1.00 0.00 +TER +ATOM 1579 O WAT 322 10.274 18.114 11.712 1.00 0.00 +ATOM 1580 H1 WAT 322 9.838 18.552 11.657 1.00 0.00 +ATOM 1581 H2 WAT 322 10.179 17.550 11.472 1.00 0.00 +TER +ATOM 1582 O WAT 323 19.698 9.867 18.710 1.00 0.00 +ATOM 1583 H1 WAT 323 19.539 10.046 18.138 1.00 0.00 +ATOM 1584 H2 WAT 323 19.829 10.292 19.143 1.00 0.00 +TER +ATOM 1585 O WAT 324 7.377 11.797 3.628 1.00 0.00 +ATOM 1586 H1 WAT 324 7.046 12.314 3.715 1.00 0.00 +ATOM 1587 H2 WAT 324 7.994 11.830 3.572 1.00 0.00 +TER +ATOM 1588 O WAT 325 9.216 19.752 21.991 1.00 0.00 +ATOM 1589 H1 WAT 325 8.868 20.229 22.182 1.00 0.00 +ATOM 1590 H2 WAT 325 8.964 19.188 21.934 1.00 0.00 +TER +ATOM 1591 O WAT 326 18.147 10.790 13.109 1.00 0.00 +ATOM 1592 H1 WAT 326 18.249 11.272 13.486 1.00 0.00 +ATOM 1593 H2 WAT 326 18.621 10.435 12.926 1.00 0.00 +TER +ATOM 1594 O WAT 327 21.505 28.754 10.949 1.00 0.00 +ATOM 1595 H1 WAT 327 22.062 29.027 10.955 1.00 0.00 +ATOM 1596 H2 WAT 327 20.990 29.100 10.948 1.00 0.00 +TER +ATOM 1597 O WAT 328 6.156 22.205 15.179 1.00 0.00 +ATOM 1598 H1 WAT 328 6.042 22.808 15.093 1.00 0.00 +ATOM 1599 H2 WAT 328 6.708 22.022 15.394 1.00 0.00 +TER +ATOM 1600 O WAT 329 24.558 22.849 26.581 1.00 0.00 +ATOM 1601 H1 WAT 329 25.119 22.586 26.563 1.00 0.00 +ATOM 1602 H2 WAT 329 24.409 23.290 26.171 1.00 0.00 +TER +ATOM 1603 O WAT 330 21.544 2.647 8.585 1.00 0.00 +ATOM 1604 H1 WAT 330 21.677 2.688 9.189 1.00 0.00 +ATOM 1605 H2 WAT 330 21.233 3.105 8.304 1.00 0.00 +TER +ATOM 1606 O WAT 331 26.943 16.535 20.992 1.00 0.00 +ATOM 1607 H1 WAT 331 27.217 15.985 21.072 1.00 0.00 +ATOM 1608 H2 WAT 331 26.340 16.564 20.852 1.00 0.00 +TER +ATOM 1609 O WAT 332 15.901 18.300 21.007 1.00 0.00 +ATOM 1610 H1 WAT 332 16.367 17.892 21.008 1.00 0.00 +ATOM 1611 H2 WAT 332 16.005 18.889 20.843 1.00 0.00 +TER +ATOM 1612 O WAT 333 23.674 3.755 28.723 1.00 0.00 +ATOM 1613 H1 WAT 333 23.707 4.332 28.947 1.00 0.00 +ATOM 1614 H2 WAT 333 23.171 3.409 28.830 1.00 0.00 +TER +ATOM 1615 O WAT 334 4.727 27.800 8.117 1.00 0.00 +ATOM 1616 H1 WAT 334 5.186 27.386 8.166 1.00 0.00 +ATOM 1617 H2 WAT 334 4.834 28.398 8.243 1.00 0.00 +TER +ATOM 1618 O WAT 335 29.003 28.688 20.851 1.00 0.00 +ATOM 1619 H1 WAT 335 28.499 28.395 21.063 1.00 0.00 +ATOM 1620 H2 WAT 335 29.556 28.409 20.871 1.00 0.00 +TER +ATOM 1621 O WAT 336 8.645 5.120 29.432 1.00 0.00 +ATOM 1622 H1 WAT 336 8.121 5.388 29.627 1.00 0.00 +ATOM 1623 H2 WAT 336 9.174 5.444 29.422 1.00 0.00 +TER +ATOM 1624 O WAT 337 14.931 29.009 16.051 1.00 0.00 +ATOM 1625 H1 WAT 337 14.479 29.012 15.627 1.00 0.00 +ATOM 1626 H2 WAT 337 14.798 29.117 16.647 1.00 0.00 +TER +ATOM 1627 O WAT 338 13.252 9.582 6.382 1.00 0.00 +ATOM 1628 H1 WAT 338 13.646 9.533 6.858 1.00 0.00 +ATOM 1629 H2 WAT 338 13.044 9.071 6.099 1.00 0.00 +TER +ATOM 1630 O WAT 339 22.853 25.100 25.541 1.00 0.00 +ATOM 1631 H1 WAT 339 22.929 25.705 25.651 1.00 0.00 +ATOM 1632 H2 WAT 339 23.275 24.789 25.209 1.00 0.00 +TER +ATOM 1633 O WAT 340 1.678 19.415 27.067 1.00 0.00 +ATOM 1634 H1 WAT 340 1.217 19.194 26.716 1.00 0.00 +ATOM 1635 H2 WAT 340 1.996 19.032 27.437 1.00 0.00 +TER +ATOM 1636 O WAT 341 20.608 9.786 3.184 1.00 0.00 +ATOM 1637 H1 WAT 341 20.887 10.286 3.421 1.00 0.00 +ATOM 1638 H2 WAT 341 20.914 9.249 3.146 1.00 0.00 +TER +ATOM 1639 O WAT 342 16.261 26.474 9.942 1.00 0.00 +ATOM 1640 H1 WAT 342 16.131 26.124 9.447 1.00 0.00 +ATOM 1641 H2 WAT 342 16.840 26.676 10.035 1.00 0.00 +TER +ATOM 1642 O WAT 343 7.134 23.314 3.639 1.00 0.00 +ATOM 1643 H1 WAT 343 7.033 23.399 3.033 1.00 0.00 +ATOM 1644 H2 WAT 343 7.594 22.944 3.828 1.00 0.00 +TER +ATOM 1645 O WAT 344 14.152 4.526 13.516 1.00 0.00 +ATOM 1646 H1 WAT 344 14.695 4.240 13.421 1.00 0.00 +ATOM 1647 H2 WAT 344 13.807 4.703 13.033 1.00 0.00 +TER +ATOM 1648 O WAT 345 15.266 7.059 18.432 1.00 0.00 +ATOM 1649 H1 WAT 345 14.991 7.571 18.648 1.00 0.00 +ATOM 1650 H2 WAT 345 14.957 6.677 18.053 1.00 0.00 +TER +ATOM 1651 O WAT 346 21.265 0.224 3.876 1.00 0.00 +ATOM 1652 H1 WAT 346 21.722 0.516 3.574 1.00 0.00 +ATOM 1653 H2 WAT 346 20.674 0.347 3.738 1.00 0.00 +TER +ATOM 1654 O WAT 347 28.293 11.326 11.086 1.00 0.00 +ATOM 1655 H1 WAT 347 28.441 11.927 11.115 1.00 0.00 +ATOM 1656 H2 WAT 347 27.722 11.139 11.238 1.00 0.00 +TER +ATOM 1657 O WAT 348 7.123 20.378 0.136 1.00 0.00 +ATOM 1658 H1 WAT 348 7.074 20.996 0.131 1.00 0.00 +ATOM 1659 H2 WAT 348 6.653 20.027 -0.065 1.00 0.00 +TER +ATOM 1660 O WAT 349 3.363 11.313 12.998 1.00 0.00 +ATOM 1661 H1 WAT 349 3.872 11.639 12.859 1.00 0.00 +ATOM 1662 H2 WAT 349 3.401 10.701 13.085 1.00 0.00 +TER +ATOM 1663 O WAT 350 0.493 2.806 5.076 1.00 0.00 +ATOM 1664 H1 WAT 350 0.566 2.468 4.561 1.00 0.00 +ATOM 1665 H2 WAT 350 0.001 3.178 5.135 1.00 0.00 +TER +ATOM 1666 O WAT 351 27.717 2.818 15.668 1.00 0.00 +ATOM 1667 H1 WAT 351 27.748 2.591 15.092 1.00 0.00 +ATOM 1668 H2 WAT 351 27.600 2.439 16.145 1.00 0.00 +TER +ATOM 1669 O WAT 352 21.421 16.272 2.282 1.00 0.00 +ATOM 1670 H1 WAT 352 21.225 15.894 1.831 1.00 0.00 +ATOM 1671 H2 WAT 352 21.060 16.384 2.773 1.00 0.00 +TER +ATOM 1672 O WAT 353 21.447 28.076 16.573 1.00 0.00 +ATOM 1673 H1 WAT 353 21.251 28.224 17.142 1.00 0.00 +ATOM 1674 H2 WAT 353 21.919 28.386 16.317 1.00 0.00 +TER +ATOM 1675 O WAT 354 22.841 14.149 2.891 1.00 0.00 +ATOM 1676 H1 WAT 354 22.743 13.565 2.709 1.00 0.00 +ATOM 1677 H2 WAT 354 22.772 14.303 3.488 1.00 0.00 +TER +ATOM 1678 O WAT 355 14.216 23.520 2.677 1.00 0.00 +ATOM 1679 H1 WAT 355 14.017 23.359 2.112 1.00 0.00 +ATOM 1680 H2 WAT 355 14.785 23.360 2.863 1.00 0.00 +TER +ATOM 1681 O WAT 356 7.833 13.498 19.808 1.00 0.00 +ATOM 1682 H1 WAT 356 7.430 13.039 19.915 1.00 0.00 +ATOM 1683 H2 WAT 356 7.838 13.785 19.258 1.00 0.00 +TER +ATOM 1684 O WAT 357 3.689 8.740 27.927 1.00 0.00 +ATOM 1685 H1 WAT 357 3.167 8.420 27.830 1.00 0.00 +ATOM 1686 H2 WAT 357 4.219 8.441 28.046 1.00 0.00 +TER +ATOM 1687 O WAT 358 20.024 25.815 25.915 1.00 0.00 +ATOM 1688 H1 WAT 358 20.378 26.323 25.902 1.00 0.00 +ATOM 1689 H2 WAT 358 19.407 25.867 25.943 1.00 0.00 +TER +ATOM 1690 O WAT 359 0.987 7.367 2.298 1.00 0.00 +ATOM 1691 H1 WAT 359 0.413 7.600 2.313 1.00 0.00 +ATOM 1692 H2 WAT 359 1.458 7.715 2.095 1.00 0.00 +TER +ATOM 1693 O WAT 360 22.977 15.416 1.544 1.00 0.00 +ATOM 1694 H1 WAT 360 23.471 15.773 1.432 1.00 0.00 +ATOM 1695 H2 WAT 360 23.039 14.799 1.562 1.00 0.00 +TER +ATOM 1696 O WAT 361 27.650 8.602 26.278 1.00 0.00 +ATOM 1697 H1 WAT 361 27.067 8.785 26.174 1.00 0.00 +ATOM 1698 H2 WAT 361 27.965 8.303 25.835 1.00 0.00 +TER +ATOM 1699 O WAT 362 2.592 4.476 5.673 1.00 0.00 +ATOM 1700 H1 WAT 362 3.108 4.138 5.727 1.00 0.00 +ATOM 1701 H2 WAT 362 2.099 4.246 5.376 1.00 0.00 +TER +ATOM 1702 O WAT 363 3.629 12.864 16.496 1.00 0.00 +ATOM 1703 H1 WAT 363 4.031 12.947 16.031 1.00 0.00 +ATOM 1704 H2 WAT 363 3.467 13.342 16.855 1.00 0.00 +TER +ATOM 1705 O WAT 364 27.997 27.358 3.979 1.00 0.00 +ATOM 1706 H1 WAT 364 28.167 26.765 3.917 1.00 0.00 +ATOM 1707 H2 WAT 364 27.777 27.670 3.491 1.00 0.00 +TER +ATOM 1708 O WAT 365 1.984 12.846 24.683 1.00 0.00 +ATOM 1709 H1 WAT 365 2.589 12.711 24.676 1.00 0.00 +ATOM 1710 H2 WAT 365 1.565 12.390 24.711 1.00 0.00 +TER +ATOM 1711 O WAT 366 27.829 5.340 15.186 1.00 0.00 +ATOM 1712 H1 WAT 366 28.174 5.326 14.672 1.00 0.00 +ATOM 1713 H2 WAT 366 27.350 5.731 15.228 1.00 0.00 +TER +ATOM 1714 O WAT 367 0.303 25.797 8.798 1.00 0.00 +ATOM 1715 H1 WAT 367 0.619 25.280 8.670 1.00 0.00 +ATOM 1716 H2 WAT 367 0.014 26.106 8.344 1.00 0.00 +TER +ATOM 1717 O WAT 368 26.038 9.385 7.300 1.00 0.00 +ATOM 1718 H1 WAT 368 26.499 8.972 7.347 1.00 0.00 +ATOM 1719 H2 WAT 368 26.130 9.973 7.474 1.00 0.00 +TER +ATOM 1720 O WAT 369 0.114 7.495 27.317 1.00 0.00 +ATOM 1721 H1 WAT 369 0.604 7.169 27.121 1.00 0.00 +ATOM 1722 H2 WAT 369 0.000 8.056 27.079 1.00 0.00 +TER +ATOM 1723 O WAT 370 8.194 14.583 8.591 1.00 0.00 +ATOM 1724 H1 WAT 370 8.734 14.888 8.573 1.00 0.00 +ATOM 1725 H2 WAT 370 8.189 13.963 8.587 1.00 0.00 +TER +ATOM 1726 O WAT 371 2.194 5.722 23.337 1.00 0.00 +ATOM 1727 H1 WAT 371 1.919 5.167 23.356 1.00 0.00 +ATOM 1728 H2 WAT 371 2.813 5.763 23.346 1.00 0.00 +TER +ATOM 1729 O WAT 372 7.808 18.470 1.784 1.00 0.00 +ATOM 1730 H1 WAT 372 8.227 18.242 1.388 1.00 0.00 +ATOM 1731 H2 WAT 372 7.272 18.171 1.874 1.00 0.00 +TER +ATOM 1732 O WAT 373 29.907 9.216 10.871 1.00 0.00 +ATOM 1733 H1 WAT 373 29.868 9.253 10.253 1.00 0.00 +ATOM 1734 H2 WAT 373 29.571 9.596 11.227 1.00 0.00 +TER +ATOM 1735 O WAT 374 1.313 2.325 25.087 1.00 0.00 +ATOM 1736 H1 WAT 374 1.256 2.928 24.953 1.00 0.00 +ATOM 1737 H2 WAT 374 1.393 2.144 25.674 1.00 0.00 +TER +ATOM 1738 O WAT 375 4.023 21.467 13.382 1.00 0.00 +ATOM 1739 H1 WAT 375 4.558 21.566 13.679 1.00 0.00 +ATOM 1740 H2 WAT 375 3.904 21.763 12.850 1.00 0.00 +TER +ATOM 1741 O WAT 376 13.350 5.237 1.857 1.00 0.00 +ATOM 1742 H1 WAT 376 13.959 5.297 1.755 1.00 0.00 +ATOM 1743 H2 WAT 376 13.003 5.739 1.966 1.00 0.00 +TER +ATOM 1744 O WAT 377 26.187 3.032 13.547 1.00 0.00 +ATOM 1745 H1 WAT 377 25.633 3.118 13.282 1.00 0.00 +ATOM 1746 H2 WAT 377 26.328 2.483 13.799 1.00 0.00 +TER +ATOM 1747 O WAT 378 8.847 16.493 18.684 1.00 0.00 +ATOM 1748 H1 WAT 378 8.540 17.005 18.517 1.00 0.00 +ATOM 1749 H2 WAT 378 8.689 15.944 18.442 1.00 0.00 +TER +ATOM 1750 O WAT 379 9.686 23.614 14.884 1.00 0.00 +ATOM 1751 H1 WAT 379 9.200 23.885 14.609 1.00 0.00 +ATOM 1752 H2 WAT 379 9.874 23.807 15.442 1.00 0.00 +TER +ATOM 1753 O WAT 380 19.000 1.966 16.720 1.00 0.00 +ATOM 1754 H1 WAT 380 18.425 1.732 16.711 1.00 0.00 +ATOM 1755 H2 WAT 380 19.481 1.601 16.859 1.00 0.00 +TER +ATOM 1756 O WAT 381 24.137 25.349 27.957 1.00 0.00 +ATOM 1757 H1 WAT 381 23.563 25.114 27.951 1.00 0.00 +ATOM 1758 H2 WAT 381 24.336 25.670 28.449 1.00 0.00 +TER +ATOM 1759 O WAT 382 12.603 22.881 17.875 1.00 0.00 +ATOM 1760 H1 WAT 382 12.640 22.446 17.435 1.00 0.00 +ATOM 1761 H2 WAT 382 13.116 23.078 18.160 1.00 0.00 +TER +ATOM 1762 O WAT 383 5.616 14.155 14.669 1.00 0.00 +ATOM 1763 H1 WAT 383 5.187 13.827 14.364 1.00 0.00 +ATOM 1764 H2 WAT 383 6.218 14.067 14.548 1.00 0.00 +TER +ATOM 1765 O WAT 384 0.755 17.425 23.428 1.00 0.00 +ATOM 1766 H1 WAT 384 0.321 17.189 23.802 1.00 0.00 +ATOM 1767 H2 WAT 384 0.673 17.982 23.170 1.00 0.00 +TER +ATOM 1768 O WAT 385 2.642 16.371 1.912 1.00 0.00 +ATOM 1769 H1 WAT 385 2.460 16.914 1.674 1.00 0.00 +ATOM 1770 H2 WAT 385 2.822 15.913 1.535 1.00 0.00 +TER +ATOM 1771 O WAT 386 5.184 12.742 12.433 1.00 0.00 +ATOM 1772 H1 WAT 386 5.720 12.675 12.129 1.00 0.00 +ATOM 1773 H2 WAT 386 4.648 12.607 12.150 1.00 0.00 +TER +ATOM 1774 O WAT 387 23.525 6.137 13.512 1.00 0.00 +ATOM 1775 H1 WAT 387 23.770 6.175 12.944 1.00 0.00 +ATOM 1776 H2 WAT 387 22.980 5.854 13.597 1.00 0.00 +TER +ATOM 1777 O WAT 388 6.440 16.460 22.276 1.00 0.00 +ATOM 1778 H1 WAT 388 6.496 15.849 22.185 1.00 0.00 +ATOM 1779 H2 WAT 388 5.992 16.678 22.646 1.00 0.00 +TER +ATOM 1780 O WAT 389 26.239 22.216 17.868 1.00 0.00 +ATOM 1781 H1 WAT 389 26.179 21.600 17.909 1.00 0.00 +ATOM 1782 H2 WAT 389 25.845 22.543 17.518 1.00 0.00 +TER +ATOM 1783 O WAT 390 22.633 19.320 3.639 1.00 0.00 +ATOM 1784 H1 WAT 390 22.540 18.726 3.488 1.00 0.00 +ATOM 1785 H2 WAT 390 23.190 19.579 3.553 1.00 0.00 +TER +ATOM 1786 O WAT 391 27.553 10.087 27.653 1.00 0.00 +ATOM 1787 H1 WAT 391 26.936 10.119 27.708 1.00 0.00 +ATOM 1788 H2 WAT 391 27.826 9.541 27.543 1.00 0.00 +TER +ATOM 1789 O WAT 392 0.335 26.115 20.847 1.00 0.00 +ATOM 1790 H1 WAT 392 0.503 26.239 20.263 1.00 0.00 +ATOM 1791 H2 WAT 392 -0.055 25.648 20.964 1.00 0.00 +TER +ATOM 1792 O WAT 393 19.866 19.140 17.434 1.00 0.00 +ATOM 1793 H1 WAT 393 20.416 19.425 17.439 1.00 0.00 +ATOM 1794 H2 WAT 393 19.675 18.824 17.932 1.00 0.00 +TER +ATOM 1795 O WAT 394 5.199 12.742 21.234 1.00 0.00 +ATOM 1796 H1 WAT 394 5.403 12.363 20.788 1.00 0.00 +ATOM 1797 H2 WAT 394 5.428 13.316 21.282 1.00 0.00 +TER +ATOM 1798 O WAT 395 4.349 15.384 2.516 1.00 0.00 +ATOM 1799 H1 WAT 395 3.881 15.774 2.632 1.00 0.00 +ATOM 1800 H2 WAT 395 4.699 15.460 2.010 1.00 0.00 +TER +ATOM 1801 O WAT 396 23.037 11.773 5.786 1.00 0.00 +ATOM 1802 H1 WAT 396 22.714 11.815 6.314 1.00 0.00 +ATOM 1803 H2 WAT 396 22.779 11.513 5.286 1.00 0.00 +TER +ATOM 1804 O WAT 397 7.180 14.852 16.134 1.00 0.00 +ATOM 1805 H1 WAT 397 7.577 14.777 15.664 1.00 0.00 +ATOM 1806 H2 WAT 397 7.300 15.268 16.578 1.00 0.00 +TER +ATOM 1807 O WAT 398 24.596 17.854 3.799 1.00 0.00 +ATOM 1808 H1 WAT 398 24.110 18.239 3.798 1.00 0.00 +ATOM 1809 H2 WAT 398 24.630 17.400 4.220 1.00 0.00 +TER +ATOM 1810 O WAT 399 29.437 9.412 18.383 1.00 0.00 +ATOM 1811 H1 WAT 399 29.100 9.927 18.463 1.00 0.00 +ATOM 1812 H2 WAT 399 29.359 8.929 18.764 1.00 0.00 +TER +ATOM 1813 O WAT 400 7.603 28.040 14.415 1.00 0.00 +ATOM 1814 H1 WAT 400 7.002 27.893 14.452 1.00 0.00 +ATOM 1815 H2 WAT 400 8.033 27.593 14.424 1.00 0.00 +TER +ATOM 1816 O WAT 401 4.614 19.445 14.136 1.00 0.00 +ATOM 1817 H1 WAT 401 4.023 19.467 14.323 1.00 0.00 +ATOM 1818 H2 WAT 401 4.995 19.919 14.256 1.00 0.00 +TER +ATOM 1819 O WAT 402 18.963 26.632 2.355 1.00 0.00 +ATOM 1820 H1 WAT 402 18.379 26.425 2.362 1.00 0.00 +ATOM 1821 H2 WAT 402 19.434 26.229 2.342 1.00 0.00 +TER +ATOM 1822 O WAT 403 -0.016 7.941 25.647 1.00 0.00 +ATOM 1823 H1 WAT 403 0.405 8.394 25.599 1.00 0.00 +ATOM 1824 H2 WAT 403 0.168 7.357 25.747 1.00 0.00 +TER +ATOM 1825 O WAT 404 4.327 2.658 15.812 1.00 0.00 +ATOM 1826 H1 WAT 404 4.384 2.723 15.198 1.00 0.00 +ATOM 1827 H2 WAT 404 4.081 3.115 16.151 1.00 0.00 +TER +ATOM 1828 O WAT 405 3.631 28.707 29.671 1.00 0.00 +ATOM 1829 H1 WAT 405 3.300 29.231 29.659 1.00 0.00 +ATOM 1830 H2 WAT 405 4.250 28.730 29.640 1.00 0.00 +TER +ATOM 1831 O WAT 406 6.683 3.552 26.433 1.00 0.00 +ATOM 1832 H1 WAT 406 6.084 3.613 26.287 1.00 0.00 +ATOM 1833 H2 WAT 406 7.022 4.053 26.569 1.00 0.00 +TER +ATOM 1834 O WAT 407 15.234 7.279 25.865 1.00 0.00 +ATOM 1835 H1 WAT 407 15.819 7.470 25.941 1.00 0.00 +ATOM 1836 H2 WAT 407 14.824 7.644 25.577 1.00 0.00 +TER +ATOM 1837 O WAT 408 29.787 25.427 0.841 1.00 0.00 +ATOM 1838 H1 WAT 408 29.376 25.020 1.064 1.00 0.00 +ATOM 1839 H2 WAT 408 29.623 25.816 0.387 1.00 0.00 +TER +ATOM 1840 O WAT 409 14.263 3.449 22.537 1.00 0.00 +ATOM 1841 H1 WAT 409 14.742 3.564 22.912 1.00 0.00 +ATOM 1842 H2 WAT 409 13.742 3.782 22.587 1.00 0.00 +TER +ATOM 1843 O WAT 410 29.581 12.000 5.912 1.00 0.00 +ATOM 1844 H1 WAT 410 30.000 11.584 6.103 1.00 0.00 +ATOM 1845 H2 WAT 410 29.278 12.348 6.326 1.00 0.00 +TER +ATOM 1846 O WAT 411 10.721 0.573 2.110 1.00 0.00 +ATOM 1847 H1 WAT 411 10.527 0.024 2.324 1.00 0.00 +ATOM 1848 H2 WAT 411 11.286 0.626 1.858 1.00 0.00 +TER +ATOM 1849 O WAT 412 3.489 6.530 1.103 1.00 0.00 +ATOM 1850 H1 WAT 412 4.007 6.747 1.366 1.00 0.00 +ATOM 1851 H2 WAT 412 3.512 6.271 0.540 1.00 0.00 +TER +ATOM 1852 O WAT 413 10.408 24.878 6.217 1.00 0.00 +ATOM 1853 H1 WAT 413 10.952 24.582 6.225 1.00 0.00 +ATOM 1854 H2 WAT 413 10.380 25.470 6.034 1.00 0.00 +TER +ATOM 1855 O WAT 414 18.630 1.951 20.007 1.00 0.00 +ATOM 1856 H1 WAT 414 18.941 2.447 20.212 1.00 0.00 +ATOM 1857 H2 WAT 414 18.320 1.979 19.471 1.00 0.00 +TER +ATOM 1858 O WAT 415 23.397 27.059 21.020 1.00 0.00 +ATOM 1859 H1 WAT 415 23.314 26.976 20.411 1.00 0.00 +ATOM 1860 H2 WAT 415 23.330 27.623 21.268 1.00 0.00 +TER +ATOM 1861 O WAT 416 18.560 21.520 20.023 1.00 0.00 +ATOM 1862 H1 WAT 416 18.837 22.001 19.746 1.00 0.00 +ATOM 1863 H2 WAT 416 18.560 21.477 20.642 1.00 0.00 +TER +ATOM 1864 O WAT 417 24.113 7.643 13.999 1.00 0.00 +ATOM 1865 H1 WAT 417 24.047 8.148 13.645 1.00 0.00 +ATOM 1866 H2 WAT 417 24.628 7.301 13.957 1.00 0.00 +TER +ATOM 1867 O WAT 418 1.635 29.670 23.094 1.00 0.00 +ATOM 1868 H1 WAT 418 1.135 29.943 23.339 1.00 0.00 +ATOM 1869 H2 WAT 418 1.740 29.067 23.194 1.00 0.00 +TER +ATOM 1870 O WAT 419 16.599 4.483 1.264 1.00 0.00 +ATOM 1871 H1 WAT 419 16.003 4.650 1.227 1.00 0.00 +ATOM 1872 H2 WAT 419 16.971 4.551 0.773 1.00 0.00 +TER +ATOM 1873 O WAT 420 3.815 28.499 15.928 1.00 0.00 +ATOM 1874 H1 WAT 420 3.392 28.061 15.811 1.00 0.00 +ATOM 1875 H2 WAT 420 4.314 28.364 16.271 1.00 0.00 +TER +ATOM 1876 O WAT 421 8.640 1.481 27.639 1.00 0.00 +ATOM 1877 H1 WAT 421 8.486 2.076 27.556 1.00 0.00 +ATOM 1878 H2 WAT 421 9.061 1.327 28.067 1.00 0.00 +TER +ATOM 1879 O WAT 422 23.015 11.261 8.511 1.00 0.00 +ATOM 1880 H1 WAT 422 23.330 10.838 8.837 1.00 0.00 +ATOM 1881 H2 WAT 422 22.787 11.763 8.795 1.00 0.00 +TER +ATOM 1882 O WAT 423 6.190 0.252 20.820 1.00 0.00 +ATOM 1883 H1 WAT 423 6.561 0.714 21.002 1.00 0.00 +ATOM 1884 H2 WAT 423 5.670 0.378 20.505 1.00 0.00 +TER +ATOM 1885 O WAT 424 13.004 23.860 16.069 1.00 0.00 +ATOM 1886 H1 WAT 424 13.364 23.968 15.576 1.00 0.00 +ATOM 1887 H2 WAT 424 12.481 23.533 16.007 1.00 0.00 +TER +ATOM 1888 O WAT 425 0.755 20.391 17.760 1.00 0.00 +ATOM 1889 H1 WAT 425 0.679 19.775 17.743 1.00 0.00 +ATOM 1890 H2 WAT 425 1.297 20.631 17.939 1.00 0.00 +TER +ATOM 1891 O WAT 426 13.450 3.292 9.686 1.00 0.00 +ATOM 1892 H1 WAT 426 13.648 2.934 9.219 1.00 0.00 +ATOM 1893 H2 WAT 426 13.851 3.491 10.115 1.00 0.00 +TER +ATOM 1894 O WAT 427 4.701 13.351 9.314 1.00 0.00 +ATOM 1895 H1 WAT 427 4.086 13.350 9.236 1.00 0.00 +ATOM 1896 H2 WAT 427 5.011 12.815 9.341 1.00 0.00 +TER +ATOM 1897 O WAT 428 15.513 10.614 9.468 1.00 0.00 +ATOM 1898 H1 WAT 428 15.487 11.233 9.455 1.00 0.00 +ATOM 1899 H2 WAT 428 15.225 10.282 9.030 1.00 0.00 +TER +ATOM 1900 O WAT 429 12.164 26.430 9.478 1.00 0.00 +ATOM 1901 H1 WAT 429 11.975 27.000 9.323 1.00 0.00 +ATOM 1902 H2 WAT 429 11.812 25.938 9.339 1.00 0.00 +TER +ATOM 1903 O WAT 430 1.315 17.090 26.941 1.00 0.00 +ATOM 1904 H1 WAT 430 1.261 16.687 26.473 1.00 0.00 +ATOM 1905 H2 WAT 430 0.816 17.395 27.147 1.00 0.00 +TER +ATOM 1906 O WAT 431 21.706 7.515 2.261 1.00 0.00 +ATOM 1907 H1 WAT 431 21.262 7.649 1.850 1.00 0.00 +ATOM 1908 H2 WAT 431 22.107 7.056 2.145 1.00 0.00 +TER +ATOM 1909 O WAT 432 17.831 24.995 3.359 1.00 0.00 +ATOM 1910 H1 WAT 432 18.291 25.244 3.693 1.00 0.00 +ATOM 1911 H2 WAT 432 17.703 25.218 2.795 1.00 0.00 +TER +ATOM 1912 O WAT 433 11.000 20.317 14.807 1.00 0.00 +ATOM 1913 H1 WAT 433 11.275 20.711 15.199 1.00 0.00 +ATOM 1914 H2 WAT 433 10.418 20.421 14.619 1.00 0.00 +TER +ATOM 1915 O WAT 434 9.981 27.772 19.713 1.00 0.00 +ATOM 1916 H1 WAT 434 9.976 27.769 20.333 1.00 0.00 +ATOM 1917 H2 WAT 434 9.710 28.236 19.404 1.00 0.00 +TER +ATOM 1918 O WAT 435 27.282 0.128 23.498 1.00 0.00 +ATOM 1919 H1 WAT 435 26.937 0.536 23.812 1.00 0.00 +ATOM 1920 H2 WAT 435 27.427 0.237 22.904 1.00 0.00 +TER +ATOM 1921 O WAT 436 13.385 13.236 27.717 1.00 0.00 +ATOM 1922 H1 WAT 436 13.101 13.645 28.086 1.00 0.00 +ATOM 1923 H2 WAT 436 13.945 13.365 27.484 1.00 0.00 +TER +ATOM 1924 O WAT 437 25.724 23.694 28.372 1.00 0.00 +ATOM 1925 H1 WAT 437 25.819 24.093 27.907 1.00 0.00 +ATOM 1926 H2 WAT 437 25.294 23.250 28.316 1.00 0.00 +TER +ATOM 1927 O WAT 438 0.687 10.100 19.347 1.00 0.00 +ATOM 1928 H1 WAT 438 0.847 10.675 19.515 1.00 0.00 +ATOM 1929 H2 WAT 438 0.101 9.909 19.416 1.00 0.00 +TER +ATOM 1930 O WAT 439 6.615 27.845 3.484 1.00 0.00 +ATOM 1931 H1 WAT 439 6.736 28.441 3.604 1.00 0.00 +ATOM 1932 H2 WAT 439 6.095 27.585 3.699 1.00 0.00 +TER +ATOM 1933 O WAT 440 9.152 9.044 22.013 1.00 0.00 +ATOM 1934 H1 WAT 440 8.834 9.577 22.010 1.00 0.00 +ATOM 1935 H2 WAT 440 9.147 8.678 21.513 1.00 0.00 +TER +ATOM 1936 O WAT 441 10.614 23.911 24.037 1.00 0.00 +ATOM 1937 H1 WAT 441 11.104 23.859 23.661 1.00 0.00 +ATOM 1938 H2 WAT 441 10.040 23.910 23.802 1.00 0.00 +TER +ATOM 1939 O WAT 442 16.154 2.255 4.629 1.00 0.00 +ATOM 1940 H1 WAT 442 15.960 2.716 4.995 1.00 0.00 +ATOM 1941 H2 WAT 442 15.853 2.132 4.100 1.00 0.00 +TER +ATOM 1942 O WAT 443 4.116 9.004 12.994 1.00 0.00 +ATOM 1943 H1 WAT 443 3.584 8.911 13.299 1.00 0.00 +ATOM 1944 H2 WAT 443 4.515 8.536 12.916 1.00 0.00 +TER +ATOM 1945 O WAT 444 21.215 11.535 26.251 1.00 0.00 +ATOM 1946 H1 WAT 444 21.473 12.072 26.078 1.00 0.00 +ATOM 1947 H2 WAT 444 20.677 11.355 26.002 1.00 0.00 +TER +ATOM 1948 O WAT 445 22.783 18.549 21.199 1.00 0.00 +ATOM 1949 H1 WAT 445 22.281 18.890 21.073 1.00 0.00 +ATOM 1950 H2 WAT 445 23.083 18.258 20.740 1.00 0.00 +TER +ATOM 1951 O WAT 446 6.723 1.592 22.733 1.00 0.00 +ATOM 1952 H1 WAT 446 6.429 2.137 22.766 1.00 0.00 +ATOM 1953 H2 WAT 446 7.220 1.530 22.368 1.00 0.00 +TER +ATOM 1954 O WAT 447 20.658 10.759 6.819 1.00 0.00 +ATOM 1955 H1 WAT 447 20.556 11.370 6.796 1.00 0.00 +ATOM 1956 H2 WAT 447 20.182 10.364 6.777 1.00 0.00 +TER +ATOM 1957 O WAT 448 3.216 27.775 9.177 1.00 0.00 +ATOM 1958 H1 WAT 448 2.757 27.364 9.240 1.00 0.00 +ATOM 1959 H2 WAT 448 3.100 28.337 8.941 1.00 0.00 +TER +ATOM 1960 O WAT 449 7.262 17.891 10.369 1.00 0.00 +ATOM 1961 H1 WAT 449 7.511 18.448 10.261 1.00 0.00 +ATOM 1962 H2 WAT 449 7.057 17.546 9.896 1.00 0.00 +TER +ATOM 1963 O WAT 450 10.841 4.497 13.021 1.00 0.00 +ATOM 1964 H1 WAT 450 11.253 4.763 13.400 1.00 0.00 +ATOM 1965 H2 WAT 450 10.977 3.961 12.741 1.00 0.00 +TER +ATOM 1966 O WAT 451 11.695 1.745 14.886 1.00 0.00 +ATOM 1967 H1 WAT 451 11.312 1.259 14.934 1.00 0.00 +ATOM 1968 H2 WAT 451 11.492 2.314 15.024 1.00 0.00 +TER +ATOM 1969 O WAT 452 15.287 20.428 6.049 1.00 0.00 +ATOM 1970 H1 WAT 452 15.896 20.314 6.024 1.00 0.00 +ATOM 1971 H2 WAT 452 14.885 19.958 6.098 1.00 0.00 +TER +ATOM 1972 O WAT 453 24.599 24.479 18.726 1.00 0.00 +ATOM 1973 H1 WAT 453 25.140 24.672 18.961 1.00 0.00 +ATOM 1974 H2 WAT 453 24.164 24.892 18.570 1.00 0.00 +TER +ATOM 1975 O WAT 454 28.178 29.758 16.211 1.00 0.00 +ATOM 1976 H1 WAT 454 28.713 30.021 16.041 1.00 0.00 +ATOM 1977 H2 WAT 454 27.835 30.013 16.660 1.00 0.00 +TER +ATOM 1978 O WAT 455 2.978 2.391 0.545 1.00 0.00 +ATOM 1979 H1 WAT 455 3.081 2.118 -0.003 1.00 0.00 +ATOM 1980 H2 WAT 455 2.529 2.815 0.601 1.00 0.00 +TER +ATOM 1981 O WAT 456 21.563 13.335 24.851 1.00 0.00 +ATOM 1982 H1 WAT 456 21.868 13.790 24.560 1.00 0.00 +ATOM 1983 H2 WAT 456 21.454 13.376 25.460 1.00 0.00 +TER +ATOM 1984 O WAT 457 16.243 2.251 6.319 1.00 0.00 +ATOM 1985 H1 WAT 457 16.738 2.618 6.386 1.00 0.00 +ATOM 1986 H2 WAT 457 16.119 1.817 6.744 1.00 0.00 +TER +ATOM 1987 O WAT 458 7.877 6.433 0.543 1.00 0.00 +ATOM 1988 H1 WAT 458 8.208 6.156 0.097 1.00 0.00 +ATOM 1989 H2 WAT 458 7.889 6.210 1.122 1.00 0.00 +TER +ATOM 1990 O WAT 459 8.501 7.879 11.088 1.00 0.00 +ATOM 1991 H1 WAT 459 8.353 8.480 11.129 1.00 0.00 +ATOM 1992 H2 WAT 459 8.741 7.585 11.579 1.00 0.00 +TER +ATOM 1993 O WAT 460 12.455 1.647 16.812 1.00 0.00 +ATOM 1994 H1 WAT 460 12.255 1.436 16.265 1.00 0.00 +ATOM 1995 H2 WAT 460 12.857 2.119 16.834 1.00 0.00 +TER +ATOM 1996 O WAT 461 5.632 6.026 16.568 1.00 0.00 +ATOM 1997 H1 WAT 461 5.591 6.608 16.359 1.00 0.00 +ATOM 1998 H2 WAT 461 5.175 5.788 16.914 1.00 0.00 +TER +ATOM 1999 O WAT 462 6.760 26.613 28.205 1.00 0.00 +ATOM 2000 H1 WAT 462 7.077 26.179 28.514 1.00 0.00 +ATOM 2001 H2 WAT 462 6.327 26.948 28.497 1.00 0.00 +TER +ATOM 2002 O WAT 463 4.035 3.473 9.828 1.00 0.00 +ATOM 2003 H1 WAT 463 4.393 3.838 9.477 1.00 0.00 +ATOM 2004 H2 WAT 463 3.644 3.725 10.238 1.00 0.00 +TER +ATOM 2005 O WAT 464 2.732 26.498 18.382 1.00 0.00 +ATOM 2006 H1 WAT 464 2.554 26.994 18.056 1.00 0.00 +ATOM 2007 H2 WAT 464 2.454 26.364 18.920 1.00 0.00 +TER +ATOM 2008 O WAT 465 13.291 12.944 25.525 1.00 0.00 +ATOM 2009 H1 WAT 465 13.270 13.404 25.941 1.00 0.00 +ATOM 2010 H2 WAT 465 13.061 12.386 25.667 1.00 0.00 +TER +ATOM 2011 O WAT 466 15.876 1.898 25.843 1.00 0.00 +ATOM 2012 H1 WAT 466 16.175 2.081 25.332 1.00 0.00 +ATOM 2013 H2 WAT 466 16.122 1.460 26.207 1.00 0.00 +TER +ATOM 2014 O WAT 467 9.397 26.466 6.571 1.00 0.00 +ATOM 2015 H1 WAT 467 9.332 26.847 6.085 1.00 0.00 +ATOM 2016 H2 WAT 467 9.140 26.612 7.116 1.00 0.00 +TER +ATOM 2017 O WAT 468 17.710 19.577 12.642 1.00 0.00 +ATOM 2018 H1 WAT 468 18.298 19.471 12.806 1.00 0.00 +ATOM 2019 H2 WAT 468 17.550 20.122 12.394 1.00 0.00 +TER +ATOM 2020 O WAT 469 22.415 8.394 12.912 1.00 0.00 +ATOM 2021 H1 WAT 469 22.659 8.587 12.376 1.00 0.00 +ATOM 2022 H2 WAT 469 21.812 8.482 13.029 1.00 0.00 +TER +ATOM 2023 O WAT 470 21.644 24.772 3.023 1.00 0.00 +ATOM 2024 H1 WAT 470 21.505 24.173 3.102 1.00 0.00 +ATOM 2025 H2 WAT 470 21.954 25.079 3.464 1.00 0.00 +TER +ATOM 2026 O WAT 471 23.485 4.946 7.123 1.00 0.00 +ATOM 2027 H1 WAT 471 22.872 4.906 7.200 1.00 0.00 +ATOM 2028 H2 WAT 471 23.716 5.195 6.604 1.00 0.00 +TER +ATOM 2029 O WAT 472 19.967 3.923 21.075 1.00 0.00 +ATOM 2030 H1 WAT 472 20.253 4.431 20.865 1.00 0.00 +ATOM 2031 H2 WAT 472 19.368 3.948 21.235 1.00 0.00 +TER +ATOM 2032 O WAT 473 7.841 29.548 23.141 1.00 0.00 +ATOM 2033 H1 WAT 473 8.122 29.227 22.691 1.00 0.00 +ATOM 2034 H2 WAT 473 8.136 29.657 23.675 1.00 0.00 +TER +ATOM 2035 O WAT 474 14.765 17.299 24.634 1.00 0.00 +ATOM 2036 H1 WAT 474 14.675 16.935 24.140 1.00 0.00 +ATOM 2037 H2 WAT 474 14.312 17.674 24.829 1.00 0.00 +TER +ATOM 2038 O WAT 475 15.495 26.407 22.385 1.00 0.00 +ATOM 2039 H1 WAT 475 15.421 27.011 22.506 1.00 0.00 +ATOM 2040 H2 WAT 475 15.903 26.225 21.955 1.00 0.00 +TER +ATOM 2041 O WAT 476 17.531 21.950 6.954 1.00 0.00 +ATOM 2042 H1 WAT 476 17.974 21.834 6.536 1.00 0.00 +ATOM 2043 H2 WAT 476 17.360 21.510 7.355 1.00 0.00 +TER +ATOM 2044 O WAT 477 27.475 25.096 13.912 1.00 0.00 +ATOM 2045 H1 WAT 477 27.217 25.456 13.478 1.00 0.00 +ATOM 2046 H2 WAT 477 28.049 24.875 13.831 1.00 0.00 +TER +ATOM 2047 O WAT 478 18.708 2.917 0.333 1.00 0.00 +ATOM 2048 H1 WAT 478 18.306 2.461 0.458 1.00 0.00 +ATOM 2049 H2 WAT 478 18.503 3.494 0.238 1.00 0.00 +TER +ATOM 2050 O WAT 479 20.828 14.799 10.233 1.00 0.00 +ATOM 2051 H1 WAT 479 21.092 15.360 10.225 1.00 0.00 +ATOM 2052 H2 WAT 479 20.242 14.734 10.425 1.00 0.00 +TER +ATOM 2053 O WAT 480 14.547 1.097 4.301 1.00 0.00 +ATOM 2054 H1 WAT 480 14.498 1.684 4.492 1.00 0.00 +ATOM 2055 H2 WAT 480 14.958 0.717 4.567 1.00 0.00 +TER +ATOM 2056 O WAT 481 6.530 2.669 6.955 1.00 0.00 +ATOM 2057 H1 WAT 481 6.341 2.582 7.539 1.00 0.00 +ATOM 2058 H2 WAT 481 6.245 2.373 6.490 1.00 0.00 +TER +ATOM 2059 O WAT 482 21.868 1.674 26.918 1.00 0.00 +ATOM 2060 H1 WAT 482 21.537 1.950 26.472 1.00 0.00 +ATOM 2061 H2 WAT 482 21.706 1.744 27.512 1.00 0.00 +TER +ATOM 2062 O WAT 483 16.432 7.737 24.390 1.00 0.00 +ATOM 2063 H1 WAT 483 16.030 8.130 24.651 1.00 0.00 +ATOM 2064 H2 WAT 483 16.819 7.408 24.745 1.00 0.00 +TER +ATOM 2065 O WAT 484 10.139 25.817 2.547 1.00 0.00 +ATOM 2066 H1 WAT 484 10.109 25.879 1.931 1.00 0.00 +ATOM 2067 H2 WAT 484 9.672 25.548 2.855 1.00 0.00 +TER +ATOM 2068 O WAT 485 4.992 18.966 24.019 1.00 0.00 +ATOM 2069 H1 WAT 485 4.806 18.424 24.256 1.00 0.00 +ATOM 2070 H2 WAT 485 4.576 19.406 23.887 1.00 0.00 +TER +ATOM 2071 O WAT 486 25.727 1.554 21.404 1.00 0.00 +ATOM 2072 H1 WAT 486 26.330 1.469 21.522 1.00 0.00 +ATOM 2073 H2 WAT 486 25.518 2.117 21.250 1.00 0.00 +TER +ATOM 2074 O WAT 487 13.776 7.723 24.376 1.00 0.00 +ATOM 2075 H1 WAT 487 13.579 7.293 24.776 1.00 0.00 +ATOM 2076 H2 WAT 487 13.618 8.317 24.457 1.00 0.00 +TER +ATOM 2077 O WAT 488 18.637 3.375 11.125 1.00 0.00 +ATOM 2078 H1 WAT 488 19.152 3.255 11.449 1.00 0.00 +ATOM 2079 H2 WAT 488 18.639 3.320 10.507 1.00 0.00 +TER +ATOM 2080 O WAT 489 20.332 22.162 25.093 1.00 0.00 +ATOM 2081 H1 WAT 489 20.786 22.050 25.500 1.00 0.00 +ATOM 2082 H2 WAT 489 20.047 22.713 25.091 1.00 0.00 +TER +ATOM 2083 O WAT 490 5.824 14.032 10.937 1.00 0.00 +ATOM 2084 H1 WAT 490 5.539 14.563 11.086 1.00 0.00 +ATOM 2085 H2 WAT 490 6.319 13.845 11.260 1.00 0.00 +TER +ATOM 2086 O WAT 491 2.073 6.220 18.691 1.00 0.00 +ATOM 2087 H1 WAT 491 2.015 6.812 18.866 1.00 0.00 +ATOM 2088 H2 WAT 491 2.320 6.082 18.139 1.00 0.00 +TER +ATOM 2089 O WAT 492 4.906 22.338 4.472 1.00 0.00 +ATOM 2090 H1 WAT 492 4.636 22.896 4.477 1.00 0.00 +ATOM 2091 H2 WAT 492 5.520 22.291 4.543 1.00 0.00 +TER +ATOM 2092 O WAT 493 14.379 26.145 9.836 1.00 0.00 +ATOM 2093 H1 WAT 493 13.826 26.422 9.790 1.00 0.00 +ATOM 2094 H2 WAT 493 14.453 25.564 9.634 1.00 0.00 +TER +ATOM 2095 O WAT 494 6.698 14.830 6.812 1.00 0.00 +ATOM 2096 H1 WAT 494 7.017 15.198 7.196 1.00 0.00 +ATOM 2097 H2 WAT 494 6.986 14.365 6.518 1.00 0.00 +TER +ATOM 2098 O WAT 495 16.024 5.685 14.508 1.00 0.00 +ATOM 2099 H1 WAT 495 16.249 6.187 14.793 1.00 0.00 +ATOM 2100 H2 WAT 495 15.979 5.148 14.815 1.00 0.00 +TER +ATOM 2101 O WAT 496 1.236 8.689 28.403 1.00 0.00 +ATOM 2102 H1 WAT 496 0.905 8.833 27.898 1.00 0.00 +ATOM 2103 H2 WAT 496 0.956 8.440 28.897 1.00 0.00 +TER +ATOM 2104 O WAT 497 29.577 13.998 21.513 1.00 0.00 +ATOM 2105 H1 WAT 497 29.873 14.533 21.406 1.00 0.00 +ATOM 2106 H2 WAT 497 29.063 13.992 21.859 1.00 0.00 +TER +ATOM 2107 O WAT 498 13.019 20.455 15.958 1.00 0.00 +ATOM 2108 H1 WAT 498 12.658 20.784 15.576 1.00 0.00 +ATOM 2109 H2 WAT 498 13.516 20.157 15.736 1.00 0.00 +TER +ATOM 2110 O WAT 499 5.595 17.923 12.203 1.00 0.00 +ATOM 2111 H1 WAT 499 5.886 17.969 12.749 1.00 0.00 +ATOM 2112 H2 WAT 499 5.180 18.352 12.035 1.00 0.00 +TER +ATOM 2113 O WAT 500 10.025 4.842 8.635 1.00 0.00 +ATOM 2114 H1 WAT 500 9.931 5.454 8.666 1.00 0.00 +ATOM 2115 H2 WAT 500 10.500 4.586 8.941 1.00 0.00 +TER +ATOM 2116 O WAT 501 19.709 16.364 10.119 1.00 0.00 +ATOM 2117 H1 WAT 501 19.269 16.723 10.369 1.00 0.00 +ATOM 2118 H2 WAT 501 20.302 16.548 10.129 1.00 0.00 +TER +ATOM 2119 O WAT 502 11.764 4.658 10.076 1.00 0.00 +ATOM 2120 H1 WAT 502 12.041 5.204 9.973 1.00 0.00 +ATOM 2121 H2 WAT 502 12.085 4.131 10.014 1.00 0.00 +TER +ATOM 2122 O WAT 503 7.792 29.319 4.576 1.00 0.00 +ATOM 2123 H1 WAT 503 8.076 29.758 4.242 1.00 0.00 +ATOM 2124 H2 WAT 503 8.128 28.885 4.865 1.00 0.00 +TER +ATOM 2125 O WAT 504 1.369 7.985 24.354 1.00 0.00 +ATOM 2126 H1 WAT 504 0.965 7.557 24.547 1.00 0.00 +ATOM 2127 H2 WAT 504 1.728 8.280 24.765 1.00 0.00 +TER +ATOM 2128 O WAT 505 4.638 29.837 24.009 1.00 0.00 +ATOM 2129 H1 WAT 505 5.004 29.489 24.368 1.00 0.00 +ATOM 2130 H2 WAT 505 4.026 29.739 24.001 1.00 0.00 +TER +ATOM 2131 O WAT 506 0.547 17.610 16.240 1.00 0.00 +ATOM 2132 H1 WAT 506 0.764 17.631 15.660 1.00 0.00 +ATOM 2133 H2 WAT 506 0.011 17.321 16.360 1.00 0.00 +TER +ATOM 2134 O WAT 507 22.545 9.238 2.508 1.00 0.00 +ATOM 2135 H1 WAT 507 22.367 9.300 1.917 1.00 0.00 +ATOM 2136 H2 WAT 507 22.981 8.824 2.658 1.00 0.00 +TER +ATOM 2137 O WAT 508 25.074 16.996 13.995 1.00 0.00 +ATOM 2138 H1 WAT 508 25.671 17.013 13.829 1.00 0.00 +ATOM 2139 H2 WAT 508 24.675 17.407 13.758 1.00 0.00 +TER +ATOM 2140 O WAT 509 7.911 2.760 7.738 1.00 0.00 +ATOM 2141 H1 WAT 509 8.201 2.269 7.494 1.00 0.00 +ATOM 2142 H2 WAT 509 7.994 2.904 8.335 1.00 0.00 +TER +ATOM 2143 O WAT 510 13.161 24.735 10.341 1.00 0.00 +ATOM 2144 H1 WAT 510 12.822 24.467 10.786 1.00 0.00 +ATOM 2145 H2 WAT 510 12.900 25.148 9.960 1.00 0.00 +TER +ATOM 2146 O WAT 511 0.004 17.391 21.795 1.00 0.00 +ATOM 2147 H1 WAT 511 0.447 17.017 22.017 1.00 0.00 +ATOM 2148 H2 WAT 511 0.055 18.005 21.860 1.00 0.00 +TER +ATOM 2149 O WAT 512 12.482 23.681 22.504 1.00 0.00 +ATOM 2150 H1 WAT 512 12.567 24.237 22.765 1.00 0.00 +ATOM 2151 H2 WAT 512 12.073 23.284 22.747 1.00 0.00 +TER +ATOM 2152 O WAT 513 6.510 25.888 1.304 1.00 0.00 +ATOM 2153 H1 WAT 513 5.934 25.742 1.125 1.00 0.00 +ATOM 2154 H2 WAT 513 6.819 25.513 1.689 1.00 0.00 +TER +ATOM 2155 O WAT 514 2.184 27.750 24.425 1.00 0.00 +ATOM 2156 H1 WAT 514 2.335 27.537 23.863 1.00 0.00 +ATOM 2157 H2 WAT 514 1.618 27.642 24.656 1.00 0.00 +TER +ATOM 2158 O WAT 515 11.473 10.558 24.144 1.00 0.00 +ATOM 2159 H1 WAT 515 11.537 9.955 24.277 1.00 0.00 +ATOM 2160 H2 WAT 515 10.913 10.789 24.014 1.00 0.00 +TER +ATOM 2161 O WAT 516 16.295 26.115 6.330 1.00 0.00 +ATOM 2162 H1 WAT 516 16.140 26.380 5.791 1.00 0.00 +ATOM 2163 H2 WAT 516 15.937 26.196 6.829 1.00 0.00 +TER +ATOM 2164 O WAT 517 11.269 13.224 5.580 1.00 0.00 +ATOM 2165 H1 WAT 517 11.035 13.786 5.694 1.00 0.00 +ATOM 2166 H2 WAT 517 11.790 13.041 5.862 1.00 0.00 +TER +ATOM 2167 O WAT 518 29.642 27.419 19.173 1.00 0.00 +ATOM 2168 H1 WAT 518 29.812 27.975 19.388 1.00 0.00 +ATOM 2169 H2 WAT 518 29.070 27.206 19.282 1.00 0.00 +TER +ATOM 2170 O WAT 519 19.183 23.719 18.607 1.00 0.00 +ATOM 2171 H1 WAT 519 19.383 24.306 18.614 1.00 0.00 +ATOM 2172 H2 WAT 519 18.603 23.587 18.781 1.00 0.00 +TER +ATOM 2173 O WAT 520 1.088 26.215 27.206 1.00 0.00 +ATOM 2174 H1 WAT 520 1.499 25.961 26.817 1.00 0.00 +ATOM 2175 H2 WAT 520 1.169 26.163 27.819 1.00 0.00 +TER +ATOM 2176 O WAT 521 6.819 2.508 21.259 1.00 0.00 +ATOM 2177 H1 WAT 521 6.229 2.331 21.330 1.00 0.00 +ATOM 2178 H2 WAT 521 6.998 3.073 21.440 1.00 0.00 +TER +ATOM 2179 O WAT 522 4.023 3.175 2.959 1.00 0.00 +ATOM 2180 H1 WAT 522 4.364 3.692 2.989 1.00 0.00 +ATOM 2181 H2 WAT 522 4.206 2.704 2.600 1.00 0.00 +TER +ATOM 2182 O WAT 523 13.378 11.323 26.569 1.00 0.00 +ATOM 2183 H1 WAT 523 12.881 11.024 26.788 1.00 0.00 +ATOM 2184 H2 WAT 523 13.823 11.009 26.271 1.00 0.00 +TER +ATOM 2185 O WAT 524 2.224 28.251 12.154 1.00 0.00 +ATOM 2186 H1 WAT 524 2.162 28.863 12.230 1.00 0.00 +ATOM 2187 H2 WAT 524 1.896 27.860 12.507 1.00 0.00 +TER +ATOM 2188 O WAT 525 10.107 28.950 22.945 1.00 0.00 +ATOM 2189 H1 WAT 525 9.840 28.391 22.909 1.00 0.00 +ATOM 2190 H2 WAT 525 10.278 29.177 23.496 1.00 0.00 +TER +ATOM 2191 O WAT 526 21.622 5.053 9.260 1.00 0.00 +ATOM 2192 H1 WAT 526 22.030 4.611 9.110 1.00 0.00 +ATOM 2193 H2 WAT 526 21.018 4.919 9.296 1.00 0.00 +TER +ATOM 2194 O WAT 527 25.634 24.402 0.542 1.00 0.00 +ATOM 2195 H1 WAT 527 25.209 24.778 0.292 1.00 0.00 +ATOM 2196 H2 WAT 527 25.554 24.184 1.117 1.00 0.00 +TER +ATOM 2197 O WAT 528 15.192 1.592 28.103 1.00 0.00 +ATOM 2198 H1 WAT 528 14.888 1.386 28.603 1.00 0.00 +ATOM 2199 H2 WAT 528 15.213 1.246 27.589 1.00 0.00 +TER +ATOM 2200 O WAT 529 19.497 8.600 4.752 1.00 0.00 +ATOM 2201 H1 WAT 529 19.926 8.156 4.803 1.00 0.00 +ATOM 2202 H2 WAT 529 18.907 8.450 4.635 1.00 0.00 +TER +ATOM 2203 O WAT 530 3.374 26.974 28.185 1.00 0.00 +ATOM 2204 H1 WAT 530 3.657 27.406 28.529 1.00 0.00 +ATOM 2205 H2 WAT 530 3.663 26.732 27.693 1.00 0.00 +TER +ATOM 2206 O WAT 531 5.969 0.045 4.583 1.00 0.00 +ATOM 2207 H1 WAT 531 6.311 0.007 4.068 1.00 0.00 +ATOM 2208 H2 WAT 531 6.207 0.300 5.096 1.00 0.00 +TER +ATOM 2209 O WAT 532 22.760 18.131 1.152 1.00 0.00 +ATOM 2210 H1 WAT 532 22.637 17.631 1.497 1.00 0.00 +ATOM 2211 H2 WAT 532 22.296 18.480 0.935 1.00 0.00 +TER +ATOM 2212 O WAT 533 17.758 26.165 21.255 1.00 0.00 +ATOM 2213 H1 WAT 533 17.179 26.377 21.325 1.00 0.00 +ATOM 2214 H2 WAT 533 18.237 26.497 21.467 1.00 0.00 +TER +ATOM 2215 O WAT 534 27.924 20.519 5.327 1.00 0.00 +ATOM 2216 H1 WAT 534 27.319 20.529 5.190 1.00 0.00 +ATOM 2217 H2 WAT 534 28.224 21.049 5.444 1.00 0.00 +TER +ATOM 2218 O WAT 535 4.343 25.465 22.075 1.00 0.00 +ATOM 2219 H1 WAT 535 4.900 25.713 22.190 1.00 0.00 +ATOM 2220 H2 WAT 535 3.867 25.830 21.918 1.00 0.00 +TER +ATOM 2221 O WAT 536 7.200 5.810 17.701 1.00 0.00 +ATOM 2222 H1 WAT 536 7.636 6.228 17.839 1.00 0.00 +ATOM 2223 H2 WAT 536 6.607 5.922 17.842 1.00 0.00 +TER +ATOM 2224 O WAT 537 23.520 8.408 24.808 1.00 0.00 +ATOM 2225 H1 WAT 537 23.830 7.942 25.075 1.00 0.00 +ATOM 2226 H2 WAT 537 23.815 8.935 24.666 1.00 0.00 +TER +ATOM 2227 O WAT 538 10.798 15.669 5.721 1.00 0.00 +ATOM 2228 H1 WAT 538 10.375 15.426 6.104 1.00 0.00 +ATOM 2229 H2 WAT 538 11.201 16.090 5.931 1.00 0.00 +TER +ATOM 2230 O WAT 539 9.946 7.995 17.714 1.00 0.00 +ATOM 2231 H1 WAT 539 9.761 8.409 18.136 1.00 0.00 +ATOM 2232 H2 WAT 539 10.173 7.447 17.895 1.00 0.00 +TER +ATOM 2233 O WAT 540 3.534 3.157 21.179 1.00 0.00 +ATOM 2234 H1 WAT 540 4.147 3.245 21.162 1.00 0.00 +ATOM 2235 H2 WAT 540 3.149 3.640 21.124 1.00 0.00 +TER +ATOM 2236 O WAT 541 6.948 23.780 27.289 1.00 0.00 +ATOM 2237 H1 WAT 541 7.029 24.317 27.589 1.00 0.00 +ATOM 2238 H2 WAT 541 6.396 23.498 27.302 1.00 0.00 +TER +ATOM 2239 O WAT 542 19.826 18.997 2.443 1.00 0.00 +ATOM 2240 H1 WAT 542 19.294 18.679 2.458 1.00 0.00 +ATOM 2241 H2 WAT 542 19.820 19.608 2.333 1.00 0.00 +TER +ATOM 2242 O WAT 543 14.126 5.841 6.289 1.00 0.00 +ATOM 2243 H1 WAT 543 13.896 6.400 6.428 1.00 0.00 +ATOM 2244 H2 WAT 543 13.744 5.361 6.205 1.00 0.00 +TER +ATOM 2245 O WAT 544 24.421 18.081 2.018 1.00 0.00 +ATOM 2246 H1 WAT 544 24.897 18.023 2.411 1.00 0.00 +ATOM 2247 H2 WAT 544 24.162 18.636 1.924 1.00 0.00 +TER +ATOM 2248 O WAT 545 27.488 6.509 5.590 1.00 0.00 +ATOM 2249 H1 WAT 545 27.654 6.936 5.172 1.00 0.00 +ATOM 2250 H2 WAT 545 27.814 5.984 5.642 1.00 0.00 +TER +ATOM 2251 O WAT 546 18.166 21.473 18.450 1.00 0.00 +ATOM 2252 H1 WAT 546 18.716 21.640 18.219 1.00 0.00 +ATOM 2253 H2 WAT 546 17.743 21.905 18.588 1.00 0.00 +TER +ATOM 2254 O WAT 547 19.130 17.354 22.973 1.00 0.00 +ATOM 2255 H1 WAT 547 19.134 16.927 22.523 1.00 0.00 +ATOM 2256 H2 WAT 547 19.510 17.295 23.459 1.00 0.00 +TER +ATOM 2257 O WAT 548 21.729 7.843 10.045 1.00 0.00 +ATOM 2258 H1 WAT 548 22.122 7.381 10.174 1.00 0.00 +ATOM 2259 H2 WAT 548 21.882 8.428 10.184 1.00 0.00 +TER +ATOM 2260 O WAT 549 4.887 24.957 7.679 1.00 0.00 +ATOM 2261 H1 WAT 549 5.250 24.455 7.653 1.00 0.00 +ATOM 2262 H2 WAT 549 5.142 25.520 7.732 1.00 0.00 +TER +ATOM 2263 O WAT 550 6.208 9.419 13.451 1.00 0.00 +ATOM 2264 H1 WAT 550 5.965 9.977 13.335 1.00 0.00 +ATOM 2265 H2 WAT 550 6.765 9.373 13.720 1.00 0.00 +TER +ATOM 2266 O WAT 551 14.221 0.499 19.103 1.00 0.00 +ATOM 2267 H1 WAT 551 14.328 0.400 18.501 1.00 0.00 +ATOM 2268 H2 WAT 551 14.274 0.032 19.508 1.00 0.00 +TER +ATOM 2269 O WAT 552 9.540 16.999 5.003 1.00 0.00 +ATOM 2270 H1 WAT 552 9.250 17.503 4.788 1.00 0.00 +ATOM 2271 H2 WAT 552 10.157 16.954 4.958 1.00 0.00 +TER +ATOM 2272 O WAT 553 1.127 22.157 3.141 1.00 0.00 +ATOM 2273 H1 WAT 553 1.077 22.664 3.495 1.00 0.00 +ATOM 2274 H2 WAT 553 0.657 21.754 3.108 1.00 0.00 +TER +ATOM 2275 O WAT 554 11.815 29.736 28.561 1.00 0.00 +ATOM 2276 H1 WAT 554 12.425 29.807 28.474 1.00 0.00 +ATOM 2277 H2 WAT 554 11.426 29.787 28.080 1.00 0.00 +TER +ATOM 2278 O WAT 555 20.942 9.530 20.264 1.00 0.00 +ATOM 2279 H1 WAT 555 20.481 9.932 20.365 1.00 0.00 +ATOM 2280 H2 WAT 555 21.426 9.509 20.651 1.00 0.00 +TER +ATOM 2281 O WAT 556 22.799 18.111 6.291 1.00 0.00 +ATOM 2282 H1 WAT 556 22.592 18.657 6.081 1.00 0.00 +ATOM 2283 H2 WAT 556 22.450 17.775 6.678 1.00 0.00 +TER +ATOM 2284 O WAT 557 17.411 3.473 27.203 1.00 0.00 +ATOM 2285 H1 WAT 557 17.722 3.397 26.673 1.00 0.00 +ATOM 2286 H2 WAT 557 17.719 3.557 27.735 1.00 0.00 +TER +ATOM 2287 O WAT 558 5.957 29.705 12.184 1.00 0.00 +ATOM 2288 H1 WAT 558 6.577 29.705 12.164 1.00 0.00 +ATOM 2289 H2 WAT 558 5.634 30.012 11.754 1.00 0.00 +TER +ATOM 2290 O WAT 559 24.597 0.587 3.998 1.00 0.00 +ATOM 2291 H1 WAT 559 24.805 0.003 3.992 1.00 0.00 +ATOM 2292 H2 WAT 559 23.988 0.699 4.021 1.00 0.00 +TER +ATOM 2293 O WAT 560 20.196 28.015 18.268 1.00 0.00 +ATOM 2294 H1 WAT 560 20.612 28.436 18.453 1.00 0.00 +ATOM 2295 H2 WAT 560 19.633 28.000 18.528 1.00 0.00 +TER +ATOM 2296 O WAT 561 13.251 27.384 0.347 1.00 0.00 +ATOM 2297 H1 WAT 561 13.750 27.732 0.230 1.00 0.00 +ATOM 2298 H2 WAT 561 13.257 26.778 0.214 1.00 0.00 +TER +ATOM 2299 O WAT 562 0.924 3.326 13.833 1.00 0.00 +ATOM 2300 H1 WAT 562 1.414 3.680 13.971 1.00 0.00 +ATOM 2301 H2 WAT 562 0.620 3.413 13.299 1.00 0.00 +TER +ATOM 2302 O WAT 563 13.102 7.042 3.152 1.00 0.00 +ATOM 2303 H1 WAT 563 13.243 7.411 3.629 1.00 0.00 +ATOM 2304 H2 WAT 563 13.457 7.041 2.644 1.00 0.00 +TER +ATOM 2305 O WAT 564 0.012 14.692 0.733 1.00 0.00 +ATOM 2306 H1 WAT 564 0.111 14.096 0.871 1.00 0.00 +ATOM 2307 H2 WAT 564 0.491 15.084 0.689 1.00 0.00 +TER +ATOM 2308 O WAT 565 18.340 27.044 26.783 1.00 0.00 +ATOM 2309 H1 WAT 565 17.799 27.345 26.752 1.00 0.00 +ATOM 2310 H2 WAT 565 18.352 26.436 26.902 1.00 0.00 +TER +ATOM 2311 O WAT 566 15.885 21.286 4.186 1.00 0.00 +ATOM 2312 H1 WAT 566 16.227 20.769 4.177 1.00 0.00 +ATOM 2313 H2 WAT 566 15.266 21.249 4.166 1.00 0.00 +TER +ATOM 2314 O WAT 567 10.241 24.163 1.560 1.00 0.00 +ATOM 2315 H1 WAT 567 10.507 23.929 2.068 1.00 0.00 +ATOM 2316 H2 WAT 567 10.548 24.164 1.021 1.00 0.00 +TER +ATOM 2317 O WAT 568 3.814 3.340 13.405 1.00 0.00 +ATOM 2318 H1 WAT 568 3.977 2.749 13.315 1.00 0.00 +ATOM 2319 H2 WAT 568 3.217 3.505 13.378 1.00 0.00 +TER +ATOM 2320 O WAT 569 21.632 7.474 6.801 1.00 0.00 +ATOM 2321 H1 WAT 569 21.154 7.445 6.407 1.00 0.00 +ATOM 2322 H2 WAT 569 21.816 6.966 7.104 1.00 0.00 +TER +ATOM 2323 O WAT 570 7.483 25.793 25.696 1.00 0.00 +ATOM 2324 H1 WAT 570 8.021 26.052 25.864 1.00 0.00 +ATOM 2325 H2 WAT 570 7.044 25.689 26.121 1.00 0.00 +TER +ATOM 2326 O WAT 571 0.726 10.249 28.625 1.00 0.00 +ATOM 2327 H1 WAT 571 0.593 10.523 29.165 1.00 0.00 +ATOM 2328 H2 WAT 571 0.385 10.372 28.122 1.00 0.00 +TER +ATOM 2329 O WAT 572 20.001 3.246 23.503 1.00 0.00 +ATOM 2330 H1 WAT 572 19.771 2.687 23.640 1.00 0.00 +ATOM 2331 H2 WAT 572 20.614 3.330 23.468 1.00 0.00 +TER +ATOM 2332 O WAT 573 16.851 26.187 0.202 1.00 0.00 +ATOM 2333 H1 WAT 573 17.441 26.253 0.024 1.00 0.00 +ATOM 2334 H2 WAT 573 16.678 26.356 0.773 1.00 0.00 +TER +ATOM 2335 O WAT 574 0.998 29.440 14.197 1.00 0.00 +ATOM 2336 H1 WAT 574 1.441 29.008 14.240 1.00 0.00 +ATOM 2337 H2 WAT 574 0.455 29.357 14.484 1.00 0.00 +TER +ATOM 2338 O WAT 575 24.268 16.898 21.190 1.00 0.00 +ATOM 2339 H1 WAT 575 24.816 16.679 21.380 1.00 0.00 +ATOM 2340 H2 WAT 575 24.059 17.440 21.407 1.00 0.00 +TER +ATOM 2341 O WAT 576 8.051 19.883 9.064 1.00 0.00 +ATOM 2342 H1 WAT 576 7.785 19.323 9.054 1.00 0.00 +ATOM 2343 H2 WAT 576 7.705 20.389 9.157 1.00 0.00 +TER +ATOM 2344 O WAT 577 16.739 29.018 1.093 1.00 0.00 +ATOM 2345 H1 WAT 577 17.096 29.268 1.533 1.00 0.00 +ATOM 2346 H2 WAT 577 16.898 29.072 0.496 1.00 0.00 +TER +ATOM 2347 O WAT 578 0.624 10.831 1.144 1.00 0.00 +ATOM 2348 H1 WAT 578 0.946 11.330 1.322 1.00 0.00 +ATOM 2349 H2 WAT 578 0.005 10.833 1.178 1.00 0.00 +TER +ATOM 2350 O WAT 579 27.268 14.730 7.819 1.00 0.00 +ATOM 2351 H1 WAT 579 26.890 14.470 8.236 1.00 0.00 +ATOM 2352 H2 WAT 579 27.614 14.372 7.449 1.00 0.00 +TER +ATOM 2353 O WAT 580 19.792 5.042 2.290 1.00 0.00 +ATOM 2354 H1 WAT 580 19.956 4.786 2.830 1.00 0.00 +ATOM 2355 H2 WAT 580 19.551 5.614 2.278 1.00 0.00 +TER +ATOM 2356 O WAT 581 22.591 3.036 12.267 1.00 0.00 +ATOM 2357 H1 WAT 581 22.833 2.473 12.363 1.00 0.00 +ATOM 2358 H2 WAT 581 22.725 3.501 12.655 1.00 0.00 +TER +ATOM 2359 O WAT 582 16.847 26.183 17.521 1.00 0.00 +ATOM 2360 H1 WAT 582 16.324 25.977 17.782 1.00 0.00 +ATOM 2361 H2 WAT 582 16.822 26.529 17.007 1.00 0.00 +TER +ATOM 2362 O WAT 583 11.845 16.561 0.887 1.00 0.00 +ATOM 2363 H1 WAT 583 12.365 16.224 0.878 1.00 0.00 +ATOM 2364 H2 WAT 583 11.877 17.181 0.877 1.00 0.00 +TER +ATOM 2365 O WAT 584 19.952 5.171 28.770 1.00 0.00 +ATOM 2366 H1 WAT 584 19.535 5.458 29.128 1.00 0.00 +ATOM 2367 H2 WAT 584 19.978 5.296 28.164 1.00 0.00 +TER +ATOM 2368 O WAT 585 7.929 27.478 28.234 1.00 0.00 +ATOM 2369 H1 WAT 585 8.126 27.970 27.912 1.00 0.00 +ATOM 2370 H2 WAT 585 8.290 26.976 28.284 1.00 0.00 +TER +ATOM 2371 O WAT 586 0.024 12.176 17.327 1.00 0.00 +ATOM 2372 H1 WAT 586 0.267 11.606 17.300 1.00 0.00 +ATOM 2373 H2 WAT 586 0.395 12.671 17.370 1.00 0.00 +TER +ATOM 2374 O WAT 587 0.916 8.351 17.108 1.00 0.00 +ATOM 2375 H1 WAT 587 1.487 8.593 17.084 1.00 0.00 +ATOM 2376 H2 WAT 587 0.714 8.086 17.631 1.00 0.00 +TER +ATOM 2377 O WAT 588 24.325 3.809 21.910 1.00 0.00 +ATOM 2378 H1 WAT 588 24.607 4.351 21.804 1.00 0.00 +ATOM 2379 H2 WAT 588 23.737 3.726 21.733 1.00 0.00 +TER +ATOM 2380 O WAT 589 23.072 0.369 26.459 1.00 0.00 +ATOM 2381 H1 WAT 589 23.181 0.886 26.784 1.00 0.00 +ATOM 2382 H2 WAT 589 22.497 0.141 26.423 1.00 0.00 +TER +ATOM 2383 O WAT 590 15.769 6.099 6.111 1.00 0.00 +ATOM 2384 H1 WAT 590 15.383 6.442 5.767 1.00 0.00 +ATOM 2385 H2 WAT 590 15.705 5.482 6.125 1.00 0.00 +TER +ATOM 2386 O WAT 591 20.452 25.540 10.137 1.00 0.00 +ATOM 2387 H1 WAT 591 20.099 25.062 9.958 1.00 0.00 +ATOM 2388 H2 WAT 591 20.329 26.111 9.929 1.00 0.00 +TER +ATOM 2389 O WAT 592 23.683 13.553 25.602 1.00 0.00 +ATOM 2390 H1 WAT 592 24.147 13.512 26.012 1.00 0.00 +ATOM 2391 H2 WAT 592 23.398 13.039 25.404 1.00 0.00 +TER +ATOM 2392 O WAT 593 20.235 6.924 22.249 1.00 0.00 +ATOM 2393 H1 WAT 593 19.904 6.799 21.740 1.00 0.00 +ATOM 2394 H2 WAT 593 20.421 6.464 22.619 1.00 0.00 +TER +ATOM 2395 O WAT 594 20.353 12.061 12.506 1.00 0.00 +ATOM 2396 H1 WAT 594 20.784 12.505 12.465 1.00 0.00 +ATOM 2397 H2 WAT 594 20.523 11.465 12.534 1.00 0.00 +TER +ATOM 2398 O WAT 595 16.172 22.820 4.212 1.00 0.00 +ATOM 2399 H1 WAT 595 15.644 23.104 4.055 1.00 0.00 +ATOM 2400 H2 WAT 595 16.419 22.911 4.774 1.00 0.00 +TER +ATOM 2401 O WAT 596 4.942 3.930 28.791 1.00 0.00 +ATOM 2402 H1 WAT 596 5.328 3.466 28.932 1.00 0.00 +ATOM 2403 H2 WAT 596 4.331 3.861 28.871 1.00 0.00 +TER +ATOM 2404 O WAT 597 1.388 14.077 15.240 1.00 0.00 +ATOM 2405 H1 WAT 597 1.937 13.809 15.132 1.00 0.00 +ATOM 2406 H2 WAT 597 1.358 14.685 15.358 1.00 0.00 +TER +ATOM 2407 O WAT 598 15.339 5.137 7.860 1.00 0.00 +ATOM 2408 H1 WAT 598 14.940 4.919 7.439 1.00 0.00 +ATOM 2409 H2 WAT 598 15.328 5.737 8.016 1.00 0.00 +TER +ATOM 2410 O WAT 599 8.524 20.127 1.142 1.00 0.00 +ATOM 2411 H1 WAT 599 8.251 19.984 1.679 1.00 0.00 +ATOM 2412 H2 WAT 599 8.883 19.710 0.856 1.00 0.00 +TER +ATOM 2413 O WAT 600 7.891 25.567 11.856 1.00 0.00 +ATOM 2414 H1 WAT 600 7.522 25.070 11.820 1.00 0.00 +ATOM 2415 H2 WAT 600 8.507 25.499 11.836 1.00 0.00 +TER +ATOM 2416 O WAT 601 13.914 12.760 22.571 1.00 0.00 +ATOM 2417 H1 WAT 601 13.646 12.202 22.534 1.00 0.00 +ATOM 2418 H2 WAT 601 14.525 12.818 22.482 1.00 0.00 +TER +ATOM 2419 O WAT 602 29.611 28.907 16.177 1.00 0.00 +ATOM 2420 H1 WAT 602 30.096 28.589 16.397 1.00 0.00 +ATOM 2421 H2 WAT 602 29.052 28.640 16.150 1.00 0.00 +TER +ATOM 2422 O WAT 603 23.113 13.408 0.533 1.00 0.00 +ATOM 2423 H1 WAT 603 23.507 13.406 0.054 1.00 0.00 +ATOM 2424 H2 WAT 603 23.330 13.415 1.113 1.00 0.00 +TER +ATOM 2425 O WAT 604 17.943 5.499 16.646 1.00 0.00 +ATOM 2426 H1 WAT 604 18.552 5.610 16.668 1.00 0.00 +ATOM 2427 H2 WAT 604 17.732 4.916 16.674 1.00 0.00 +TER +ATOM 2428 O WAT 605 16.474 18.541 11.301 1.00 0.00 +ATOM 2429 H1 WAT 605 17.074 18.413 11.392 1.00 0.00 +ATOM 2430 H2 WAT 605 16.306 19.082 11.050 1.00 0.00 +TER +ATOM 2431 O WAT 606 1.372 21.474 10.713 1.00 0.00 +ATOM 2432 H1 WAT 606 1.851 21.253 11.039 1.00 0.00 +ATOM 2433 H2 WAT 606 1.467 21.734 10.158 1.00 0.00 +TER +ATOM 2434 O WAT 607 29.596 5.460 14.092 1.00 0.00 +ATOM 2435 H1 WAT 607 29.651 5.467 13.474 1.00 0.00 +ATOM 2436 H2 WAT 607 29.544 5.993 14.405 1.00 0.00 +TER +ATOM 2437 O WAT 608 28.336 23.268 11.013 1.00 0.00 +ATOM 2438 H1 WAT 608 28.896 23.146 11.250 1.00 0.00 +ATOM 2439 H2 WAT 608 27.924 22.810 10.941 1.00 0.00 +TER +ATOM 2440 O WAT 609 23.950 9.441 7.612 1.00 0.00 +ATOM 2441 H1 WAT 609 24.365 9.237 7.199 1.00 0.00 +ATOM 2442 H2 WAT 609 24.024 9.997 7.876 1.00 0.00 +TER +ATOM 2443 O WAT 610 13.658 1.846 27.460 1.00 0.00 +ATOM 2444 H1 WAT 610 13.252 1.387 27.366 1.00 0.00 +ATOM 2445 H2 WAT 610 13.718 2.097 28.024 1.00 0.00 +TER +ATOM 2446 O WAT 611 18.945 13.892 22.253 1.00 0.00 +ATOM 2447 H1 WAT 611 18.842 13.582 22.780 1.00 0.00 +ATOM 2448 H2 WAT 611 19.521 13.934 22.025 1.00 0.00 +TER +ATOM 2449 O WAT 612 16.340 18.818 25.765 1.00 0.00 +ATOM 2450 H1 WAT 612 16.574 19.276 25.419 1.00 0.00 +ATOM 2451 H2 WAT 612 15.846 18.923 26.125 1.00 0.00 +TER +ATOM 2452 O WAT 613 25.025 11.918 24.323 1.00 0.00 +ATOM 2453 H1 WAT 613 24.546 11.561 24.158 1.00 0.00 +ATOM 2454 H2 WAT 613 25.568 11.659 24.472 1.00 0.00 +TER +ATOM 2455 O WAT 614 4.473 22.423 26.386 1.00 0.00 +ATOM 2456 H1 WAT 614 3.922 22.139 26.395 1.00 0.00 +ATOM 2457 H2 WAT 614 4.989 22.104 26.512 1.00 0.00 +TER +ATOM 2458 O WAT 615 18.966 15.752 21.220 1.00 0.00 +ATOM 2459 H1 WAT 615 19.306 16.270 21.197 1.00 0.00 +ATOM 2460 H2 WAT 615 18.825 15.497 21.768 1.00 0.00 +TER +ATOM 2461 O WAT 616 4.755 27.625 18.274 1.00 0.00 +ATOM 2462 H1 WAT 616 4.494 27.867 17.766 1.00 0.00 +ATOM 2463 H2 WAT 616 4.988 27.998 18.710 1.00 0.00 +TER +ATOM 2464 O WAT 617 7.279 17.521 16.876 1.00 0.00 +ATOM 2465 H1 WAT 617 7.094 17.170 16.399 1.00 0.00 +ATOM 2466 H2 WAT 617 7.776 17.887 16.818 1.00 0.00 +TER +ATOM 2467 O WAT 618 5.770 9.157 28.486 1.00 0.00 +ATOM 2468 H1 WAT 618 5.541 9.047 29.052 1.00 0.00 +ATOM 2469 H2 WAT 618 6.296 8.882 28.306 1.00 0.00 +TER +ATOM 2470 O WAT 619 10.214 24.033 13.600 1.00 0.00 +ATOM 2471 H1 WAT 619 10.594 24.523 13.606 1.00 0.00 +ATOM 2472 H2 WAT 619 9.753 24.003 13.188 1.00 0.00 +TER +ATOM 2473 O WAT 620 15.415 18.665 1.759 1.00 0.00 +ATOM 2474 H1 WAT 620 14.916 18.306 1.845 1.00 0.00 +ATOM 2475 H2 WAT 620 15.347 19.277 1.686 1.00 0.00 +TER +ATOM 2476 O WAT 621 3.691 26.996 3.433 1.00 0.00 +ATOM 2477 H1 WAT 621 3.541 26.394 3.438 1.00 0.00 +ATOM 2478 H2 WAT 621 3.244 27.427 3.436 1.00 0.00 +TER +ATOM 2479 O WAT 622 16.187 3.619 21.624 1.00 0.00 +ATOM 2480 H1 WAT 622 16.150 4.225 21.500 1.00 0.00 +ATOM 2481 H2 WAT 622 15.673 3.272 21.631 1.00 0.00 +TER +ATOM 2482 O WAT 623 26.682 1.062 15.758 1.00 0.00 +ATOM 2483 H1 WAT 623 26.331 1.569 15.821 1.00 0.00 +ATOM 2484 H2 WAT 623 27.292 1.117 15.661 1.00 0.00 +TER +ATOM 2485 O WAT 624 0.883 14.195 25.501 1.00 0.00 +ATOM 2486 H1 WAT 624 1.432 14.242 25.787 1.00 0.00 +ATOM 2487 H2 WAT 624 0.679 13.641 25.311 1.00 0.00 +TER +ATOM 2488 O WAT 625 12.034 7.988 28.553 1.00 0.00 +ATOM 2489 H1 WAT 625 11.958 7.458 28.241 1.00 0.00 +ATOM 2490 H2 WAT 625 12.366 8.449 28.305 1.00 0.00 +TER +ATOM 2491 O WAT 626 26.404 9.797 16.317 1.00 0.00 +ATOM 2492 H1 WAT 626 26.784 9.381 16.055 1.00 0.00 +ATOM 2493 H2 WAT 626 26.636 10.246 16.675 1.00 0.00 +TER +ATOM 2494 O WAT 627 6.824 1.764 3.949 1.00 0.00 +ATOM 2495 H1 WAT 627 7.065 2.310 3.781 1.00 0.00 +ATOM 2496 H2 WAT 627 7.128 1.238 3.821 1.00 0.00 +TER +ATOM 2497 O WAT 628 15.411 25.512 27.577 1.00 0.00 +ATOM 2498 H1 WAT 628 15.104 26.045 27.653 1.00 0.00 +ATOM 2499 H2 WAT 628 16.022 25.488 27.682 1.00 0.00 +TER +ATOM 2500 O WAT 629 23.086 12.082 2.118 1.00 0.00 +ATOM 2501 H1 WAT 629 23.093 12.115 2.737 1.00 0.00 +ATOM 2502 H2 WAT 629 23.616 12.011 1.805 1.00 0.00 +TER +ATOM 2503 O WAT 630 12.824 22.501 1.186 1.00 0.00 +ATOM 2504 H1 WAT 630 12.376 22.087 1.080 1.00 0.00 +ATOM 2505 H2 WAT 630 12.680 23.069 1.390 1.00 0.00 +TER +ATOM 2506 O WAT 631 3.381 7.653 3.562 1.00 0.00 +ATOM 2507 H1 WAT 631 3.070 7.128 3.452 1.00 0.00 +ATOM 2508 H2 WAT 631 3.101 8.124 3.853 1.00 0.00 +TER +ATOM 2509 O WAT 632 0.456 2.544 20.868 1.00 0.00 +ATOM 2510 H1 WAT 632 0.964 2.681 20.540 1.00 0.00 +ATOM 2511 H2 WAT 632 0.506 2.235 21.403 1.00 0.00 +TER +ATOM 2512 O WAT 633 11.231 10.549 2.905 1.00 0.00 +ATOM 2513 H1 WAT 633 11.787 10.625 2.643 1.00 0.00 +ATOM 2514 H2 WAT 633 11.150 10.682 3.506 1.00 0.00 +TER +ATOM 2515 O WAT 634 20.529 22.573 9.436 1.00 0.00 +ATOM 2516 H1 WAT 634 20.054 22.179 9.492 1.00 0.00 +ATOM 2517 H2 WAT 634 20.427 23.160 9.265 1.00 0.00 +TER +ATOM 2518 O WAT 635 0.391 17.323 4.832 1.00 0.00 +ATOM 2519 H1 WAT 635 0.814 17.767 4.925 1.00 0.00 +ATOM 2520 H2 WAT 635 0.013 17.153 5.293 1.00 0.00 +TER +ATOM 2521 O WAT 636 19.449 7.871 26.643 1.00 0.00 +ATOM 2522 H1 WAT 636 19.331 7.682 26.064 1.00 0.00 +ATOM 2523 H2 WAT 636 19.588 7.456 27.082 1.00 0.00 +TER +ATOM 2524 O WAT 637 0.667 6.163 19.317 1.00 0.00 +ATOM 2525 H1 WAT 637 0.060 6.038 19.293 1.00 0.00 +ATOM 2526 H2 WAT 637 1.030 5.856 19.714 1.00 0.00 +TER +ATOM 2527 O WAT 638 10.157 29.397 25.047 1.00 0.00 +ATOM 2528 H1 WAT 638 10.175 29.711 25.582 1.00 0.00 +ATOM 2529 H2 WAT 638 9.722 28.964 24.956 1.00 0.00 +TER +ATOM 2530 O WAT 639 11.716 28.305 5.782 1.00 0.00 +ATOM 2531 H1 WAT 639 11.468 27.741 5.715 1.00 0.00 +ATOM 2532 H2 WAT 639 12.312 28.400 5.642 1.00 0.00 +TER +ATOM 2533 O WAT 640 16.139 14.010 7.414 1.00 0.00 +ATOM 2534 H1 WAT 640 16.412 13.466 7.532 1.00 0.00 +ATOM 2535 H2 WAT 640 15.560 14.025 7.194 1.00 0.00 +TER +ATOM 2536 O WAT 641 4.499 6.745 22.723 1.00 0.00 +ATOM 2537 H1 WAT 641 4.230 6.892 23.262 1.00 0.00 +ATOM 2538 H2 WAT 641 4.171 6.761 22.198 1.00 0.00 +TER +ATOM 2539 O WAT 642 12.412 3.593 17.019 1.00 0.00 +ATOM 2540 H1 WAT 642 12.023 4.075 17.048 1.00 0.00 +ATOM 2541 H2 WAT 642 12.999 3.679 16.840 1.00 0.00 +TER +ATOM 2542 O WAT 643 2.765 6.449 7.502 1.00 0.00 +ATOM 2543 H1 WAT 643 3.208 6.086 7.738 1.00 0.00 +ATOM 2544 H2 WAT 643 2.256 6.196 7.255 1.00 0.00 +TER +ATOM 2545 O WAT 644 18.180 0.247 2.789 1.00 0.00 +ATOM 2546 H1 WAT 644 18.044 0.170 2.189 1.00 0.00 +ATOM 2547 H2 WAT 644 18.130 0.808 3.049 1.00 0.00 +TER +ATOM 2548 O WAT 645 23.458 6.715 1.695 1.00 0.00 +ATOM 2549 H1 WAT 645 23.325 6.310 2.145 1.00 0.00 +ATOM 2550 H2 WAT 645 23.707 6.517 1.163 1.00 0.00 +TER +ATOM 2551 O WAT 646 9.506 13.715 11.780 1.00 0.00 +ATOM 2552 H1 WAT 646 8.961 13.447 11.905 1.00 0.00 +ATOM 2553 H2 WAT 646 9.673 14.232 12.079 1.00 0.00 +TER +ATOM 2554 O WAT 647 16.626 4.936 22.953 1.00 0.00 +ATOM 2555 H1 WAT 647 17.055 4.939 23.401 1.00 0.00 +ATOM 2556 H2 WAT 647 16.201 4.485 22.935 1.00 0.00 +TER +ATOM 2557 O WAT 648 22.598 9.551 6.010 1.00 0.00 +ATOM 2558 H1 WAT 648 23.212 9.578 6.090 1.00 0.00 +ATOM 2559 H2 WAT 648 22.267 10.074 5.972 1.00 0.00 +TER +ATOM 2560 O WAT 649 19.212 0.916 6.899 1.00 0.00 +ATOM 2561 H1 WAT 649 18.856 0.451 6.692 1.00 0.00 +ATOM 2562 H2 WAT 649 19.063 1.210 7.424 1.00 0.00 +TER +ATOM 2563 O WAT 650 26.575 25.952 3.202 1.00 0.00 +ATOM 2564 H1 WAT 650 26.411 25.396 3.421 1.00 0.00 +ATOM 2565 H2 WAT 650 26.194 26.437 3.271 1.00 0.00 +TER +ATOM 2566 O WAT 651 17.236 28.798 14.150 1.00 0.00 +ATOM 2567 H1 WAT 651 17.578 28.596 14.626 1.00 0.00 +ATOM 2568 H2 WAT 651 16.652 28.602 14.082 1.00 0.00 +TER +ATOM 2569 O WAT 652 26.786 24.812 11.619 1.00 0.00 +ATOM 2570 H1 WAT 652 26.816 25.359 11.909 1.00 0.00 +ATOM 2571 H2 WAT 652 26.289 24.669 11.276 1.00 0.00 +TER +ATOM 2572 O WAT 653 26.951 3.866 9.603 1.00 0.00 +ATOM 2573 H1 WAT 653 26.417 3.574 9.721 1.00 0.00 +ATOM 2574 H2 WAT 653 27.050 4.434 9.830 1.00 0.00 +TER +ATOM 2575 O WAT 654 13.518 14.700 29.364 1.00 0.00 +ATOM 2576 H1 WAT 654 13.205 14.422 29.822 1.00 0.00 +ATOM 2577 H2 WAT 654 14.042 15.007 29.489 1.00 0.00 +TER +ATOM 2578 O WAT 655 24.996 16.756 9.645 1.00 0.00 +ATOM 2579 H1 WAT 655 24.386 16.755 9.754 1.00 0.00 +ATOM 2580 H2 WAT 655 25.300 17.294 9.588 1.00 0.00 +TER +ATOM 2581 O WAT 656 1.863 3.842 21.740 1.00 0.00 +ATOM 2582 H1 WAT 656 1.889 4.461 21.747 1.00 0.00 +ATOM 2583 H2 WAT 656 1.313 3.555 21.757 1.00 0.00 +TER +ATOM 2584 O WAT 657 12.365 15.124 10.168 1.00 0.00 +ATOM 2585 H1 WAT 657 11.840 14.810 10.064 1.00 0.00 +ATOM 2586 H2 WAT 657 12.577 15.523 9.744 1.00 0.00 +TER +ATOM 2587 O WAT 658 15.789 27.162 19.729 1.00 0.00 +ATOM 2588 H1 WAT 658 15.984 26.588 19.856 1.00 0.00 +ATOM 2589 H2 WAT 658 15.216 27.338 19.890 1.00 0.00 +TER +ATOM 2590 O WAT 659 14.457 0.653 13.164 1.00 0.00 +ATOM 2591 H1 WAT 659 15.042 0.599 12.967 1.00 0.00 +ATOM 2592 H2 WAT 659 14.000 0.362 12.863 1.00 0.00 +TER +ATOM 2593 O WAT 660 12.708 0.624 17.862 1.00 0.00 +ATOM 2594 H1 WAT 660 12.210 0.927 18.072 1.00 0.00 +ATOM 2595 H2 WAT 660 12.753 0.010 17.938 1.00 0.00 +TER +ATOM 2596 O WAT 661 22.755 10.964 11.638 1.00 0.00 +ATOM 2597 H1 WAT 661 22.376 10.738 12.073 1.00 0.00 +ATOM 2598 H2 WAT 661 23.014 11.522 11.711 1.00 0.00 +TER +ATOM 2599 O WAT 662 4.358 7.457 7.106 1.00 0.00 +ATOM 2600 H1 WAT 662 4.883 7.682 6.866 1.00 0.00 +ATOM 2601 H2 WAT 662 4.241 6.848 7.078 1.00 0.00 +TER +ATOM 2602 O WAT 663 14.868 16.305 19.659 1.00 0.00 +ATOM 2603 H1 WAT 663 14.850 15.720 19.863 1.00 0.00 +ATOM 2604 H2 WAT 663 14.341 16.621 19.578 1.00 0.00 +TER +ATOM 2605 O WAT 664 21.613 15.234 12.106 1.00 0.00 +ATOM 2606 H1 WAT 664 22.175 14.974 12.117 1.00 0.00 +ATOM 2607 H2 WAT 664 21.106 14.878 12.099 1.00 0.00 +TER +ATOM 2608 O WAT 665 5.768 19.383 6.526 1.00 0.00 +ATOM 2609 H1 WAT 665 5.363 19.852 6.499 1.00 0.00 +ATOM 2610 H2 WAT 665 5.570 18.798 6.469 1.00 0.00 +TER +ATOM 2611 O WAT 666 26.548 20.813 13.483 1.00 0.00 +ATOM 2612 H1 WAT 666 26.581 20.550 14.044 1.00 0.00 +ATOM 2613 H2 WAT 666 26.453 20.461 12.982 1.00 0.00 +TER +ATOM 2614 O WAT 667 16.886 16.486 7.003 1.00 0.00 +ATOM 2615 H1 WAT 667 16.397 16.121 7.113 1.00 0.00 +ATOM 2616 H2 WAT 667 17.364 16.273 6.670 1.00 0.00 +TER +ATOM 2617 O WAT 668 29.322 1.347 18.616 1.00 0.00 +ATOM 2618 H1 WAT 668 28.724 1.429 18.474 1.00 0.00 +ATOM 2619 H2 WAT 668 29.605 0.815 18.470 1.00 0.00 +TER +ATOM 2620 O WAT 669 3.412 12.653 22.422 1.00 0.00 +ATOM 2621 H1 WAT 669 3.994 12.866 22.409 1.00 0.00 +ATOM 2622 H2 WAT 669 2.940 13.044 22.517 1.00 0.00 +TER +ATOM 2623 O WAT 670 24.589 22.982 2.729 1.00 0.00 +ATOM 2624 H1 WAT 670 24.209 22.520 2.565 1.00 0.00 +ATOM 2625 H2 WAT 670 24.360 23.547 2.843 1.00 0.00 +TER +ATOM 2626 O WAT 671 22.275 22.175 0.756 1.00 0.00 +ATOM 2627 H1 WAT 671 22.803 21.941 0.980 1.00 0.00 +ATOM 2628 H2 WAT 671 21.879 22.465 1.135 1.00 0.00 +TER +ATOM 2629 O WAT 672 6.150 25.426 11.523 1.00 0.00 +ATOM 2630 H1 WAT 672 5.992 25.993 11.717 1.00 0.00 +ATOM 2631 H2 WAT 672 5.873 24.927 11.765 1.00 0.00 +TER +ATOM 2632 O WAT 673 13.293 5.268 16.693 1.00 0.00 +ATOM 2633 H1 WAT 673 13.685 5.742 16.769 1.00 0.00 +ATOM 2634 H2 WAT 673 12.690 5.377 16.598 1.00 0.00 +TER +ATOM 2635 O WAT 674 18.171 0.388 21.636 1.00 0.00 +ATOM 2636 H1 WAT 674 18.580 0.100 21.269 1.00 0.00 +ATOM 2637 H2 WAT 674 18.349 0.876 21.975 1.00 0.00 +TER +ATOM 2638 O WAT 675 11.966 25.606 4.172 1.00 0.00 +ATOM 2639 H1 WAT 675 11.870 25.288 4.696 1.00 0.00 +ATOM 2640 H2 WAT 675 12.537 25.646 3.934 1.00 0.00 +TER +ATOM 2641 O WAT 676 9.796 13.885 1.942 1.00 0.00 +ATOM 2642 H1 WAT 676 10.041 13.315 1.938 1.00 0.00 +ATOM 2643 H2 WAT 676 9.996 14.311 1.539 1.00 0.00 +TER +ATOM 2644 O WAT 677 11.068 24.067 9.418 1.00 0.00 +ATOM 2645 H1 WAT 677 11.148 23.594 9.811 1.00 0.00 +ATOM 2646 H2 WAT 677 11.432 24.567 9.456 1.00 0.00 +TER +ATOM 2647 O WAT 678 1.409 14.408 2.349 1.00 0.00 +ATOM 2648 H1 WAT 678 1.320 13.795 2.320 1.00 0.00 +ATOM 2649 H2 WAT 678 1.161 14.778 1.918 1.00 0.00 +TER +ATOM 2650 O WAT 679 4.219 1.807 22.717 1.00 0.00 +ATOM 2651 H1 WAT 679 4.034 1.225 22.827 1.00 0.00 +ATOM 2652 H2 WAT 679 4.823 1.939 22.686 1.00 0.00 +TER +ATOM 2653 O WAT 680 17.304 6.646 4.998 1.00 0.00 +ATOM 2654 H1 WAT 680 17.771 6.239 4.968 1.00 0.00 +ATOM 2655 H2 WAT 680 17.226 7.063 4.545 1.00 0.00 +TER +ATOM 2656 O WAT 681 0.791 6.653 4.156 1.00 0.00 +ATOM 2657 H1 WAT 681 0.724 6.709 3.543 1.00 0.00 +ATOM 2658 H2 WAT 681 1.350 6.542 4.399 1.00 0.00 +TER +ATOM 2659 O WAT 682 9.314 22.656 5.858 1.00 0.00 +ATOM 2660 H1 WAT 682 8.763 22.933 5.797 1.00 0.00 +ATOM 2661 H2 WAT 682 9.816 22.992 5.998 1.00 0.00 +TER +ATOM 2662 O WAT 683 18.390 12.302 9.991 1.00 0.00 +ATOM 2663 H1 WAT 683 18.471 12.876 9.773 1.00 0.00 +ATOM 2664 H2 WAT 683 18.191 11.851 9.614 1.00 0.00 +TER +ATOM 2665 O WAT 684 6.768 1.546 17.285 1.00 0.00 +ATOM 2666 H1 WAT 684 6.614 1.351 17.853 1.00 0.00 +ATOM 2667 H2 WAT 684 7.038 2.099 17.210 1.00 0.00 +TER +ATOM 2668 O WAT 685 10.960 20.146 28.844 1.00 0.00 +ATOM 2669 H1 WAT 685 11.055 19.533 28.853 1.00 0.00 +ATOM 2670 H2 WAT 685 11.300 20.507 28.472 1.00 0.00 +TER +ATOM 2671 O WAT 686 27.577 7.927 23.028 1.00 0.00 +ATOM 2672 H1 WAT 686 27.445 7.744 22.450 1.00 0.00 +ATOM 2673 H2 WAT 686 27.529 8.526 23.182 1.00 0.00 +TER +ATOM 2674 O WAT 687 19.761 20.323 29.298 1.00 0.00 +ATOM 2675 H1 WAT 687 19.939 19.886 29.700 1.00 0.00 +ATOM 2676 H2 WAT 687 19.228 20.260 28.987 1.00 0.00 +TER +ATOM 2677 O WAT 688 8.940 29.095 20.918 1.00 0.00 +ATOM 2678 H1 WAT 688 9.544 29.205 20.832 1.00 0.00 +ATOM 2679 H2 WAT 688 8.541 29.173 20.450 1.00 0.00 +TER +ATOM 2680 O WAT 689 20.726 1.346 18.597 1.00 0.00 +ATOM 2681 H1 WAT 689 20.597 0.967 18.123 1.00 0.00 +ATOM 2682 H2 WAT 689 20.878 1.937 18.490 1.00 0.00 +TER +ATOM 2683 O WAT 690 17.751 17.758 17.905 1.00 0.00 +ATOM 2684 H1 WAT 690 17.475 17.410 18.337 1.00 0.00 +ATOM 2685 H2 WAT 690 17.410 18.047 17.475 1.00 0.00 +TER +ATOM 2686 O WAT 691 24.675 18.948 10.837 1.00 0.00 +ATOM 2687 H1 WAT 691 24.897 18.427 10.585 1.00 0.00 +ATOM 2688 H2 WAT 691 25.050 19.434 10.926 1.00 0.00 +TER +ATOM 2689 O WAT 692 6.775 0.494 8.262 1.00 0.00 +ATOM 2690 H1 WAT 692 6.473 0.961 7.989 1.00 0.00 +ATOM 2691 H2 WAT 692 7.347 0.581 8.484 1.00 0.00 +TER +ATOM 2692 O WAT 693 14.425 11.019 12.865 1.00 0.00 +ATOM 2693 H1 WAT 693 13.847 11.075 12.647 1.00 0.00 +ATOM 2694 H2 WAT 693 14.570 10.546 13.240 1.00 0.00 +TER +ATOM 2695 O WAT 694 13.984 10.252 5.176 1.00 0.00 +ATOM 2696 H1 WAT 694 13.747 10.703 5.529 1.00 0.00 +ATOM 2697 H2 WAT 694 14.523 10.339 4.882 1.00 0.00 +TER +ATOM 2698 O WAT 695 2.018 20.728 24.992 1.00 0.00 +ATOM 2699 H1 WAT 695 1.430 20.719 24.795 1.00 0.00 +ATOM 2700 H2 WAT 695 2.276 21.261 25.175 1.00 0.00 +TER +ATOM 2701 O WAT 696 26.276 6.993 10.122 1.00 0.00 +ATOM 2702 H1 WAT 696 26.756 6.737 9.824 1.00 0.00 +ATOM 2703 H2 WAT 696 26.132 6.807 10.696 1.00 0.00 +TER +ATOM 2704 O WAT 697 14.495 8.362 27.442 1.00 0.00 +ATOM 2705 H1 WAT 697 13.949 8.075 27.505 1.00 0.00 +ATOM 2706 H2 WAT 697 15.014 8.029 27.376 1.00 0.00 +TER +ATOM 2707 O WAT 698 26.067 20.835 20.188 1.00 0.00 +ATOM 2708 H1 WAT 698 26.402 20.313 20.165 1.00 0.00 +ATOM 2709 H2 WAT 698 25.488 20.841 19.969 1.00 0.00 +TER +ATOM 2710 O WAT 699 4.780 20.511 22.647 1.00 0.00 +ATOM 2711 H1 WAT 699 5.338 20.780 22.671 1.00 0.00 +ATOM 2712 H2 WAT 699 4.296 20.822 22.415 1.00 0.00 +TER +ATOM 2713 O WAT 700 14.454 11.331 2.272 1.00 0.00 +ATOM 2714 H1 WAT 700 14.970 11.458 2.591 1.00 0.00 +ATOM 2715 H2 WAT 700 14.425 10.824 1.916 1.00 0.00 +TER +ATOM 2716 O WAT 701 2.034 5.216 3.763 1.00 0.00 +ATOM 2717 H1 WAT 701 2.516 4.826 3.770 1.00 0.00 +ATOM 2718 H2 WAT 701 1.455 4.993 3.764 1.00 0.00 +TER +ATOM 2719 O WAT 702 18.196 0.891 18.348 1.00 0.00 +ATOM 2720 H1 WAT 702 18.602 0.721 18.784 1.00 0.00 +ATOM 2721 H2 WAT 702 17.622 1.063 18.509 1.00 0.00 +TER +ATOM 2722 O WAT 703 27.904 29.179 10.880 1.00 0.00 +ATOM 2723 H1 WAT 703 27.569 29.192 10.359 1.00 0.00 +ATOM 2724 H2 WAT 703 28.523 29.156 10.850 1.00 0.00 +TER +ATOM 2725 O WAT 704 22.868 27.779 24.910 1.00 0.00 +ATOM 2726 H1 WAT 704 23.450 27.939 25.047 1.00 0.00 +ATOM 2727 H2 WAT 704 22.414 28.200 24.944 1.00 0.00 +TER +ATOM 2728 O WAT 705 19.985 25.368 21.426 1.00 0.00 +ATOM 2729 H1 WAT 705 19.988 25.887 21.088 1.00 0.00 +ATOM 2730 H2 WAT 705 19.458 25.169 21.684 1.00 0.00 +TER +ATOM 2731 O WAT 706 18.434 17.989 0.927 1.00 0.00 +ATOM 2732 H1 WAT 706 18.016 17.530 0.935 1.00 0.00 +ATOM 2733 H2 WAT 706 19.024 17.873 1.078 1.00 0.00 +TER +ATOM 2734 O WAT 707 25.174 21.726 11.119 1.00 0.00 +ATOM 2735 H1 WAT 707 25.625 21.643 11.538 1.00 0.00 +ATOM 2736 H2 WAT 707 24.601 21.869 11.306 1.00 0.00 +TER +ATOM 2737 O WAT 708 5.595 26.420 15.688 1.00 0.00 +ATOM 2738 H1 WAT 708 5.671 27.002 15.886 1.00 0.00 +ATOM 2739 H2 WAT 708 5.876 25.952 15.982 1.00 0.00 +TER +ATOM 2740 O WAT 709 16.668 3.643 10.669 1.00 0.00 +ATOM 2741 H1 WAT 709 17.217 3.369 10.754 1.00 0.00 +ATOM 2742 H2 WAT 709 16.489 3.808 10.098 1.00 0.00 +TER +ATOM 2743 O WAT 710 13.823 12.152 5.213 1.00 0.00 +ATOM 2744 H1 WAT 710 13.932 12.759 5.274 1.00 0.00 +ATOM 2745 H2 WAT 710 13.923 11.872 4.669 1.00 0.00 +TER +ATOM 2746 O WAT 711 8.419 15.540 12.722 1.00 0.00 +ATOM 2747 H1 WAT 711 8.978 15.278 12.781 1.00 0.00 +ATOM 2748 H2 WAT 711 8.063 15.627 13.223 1.00 0.00 +TER +ATOM 2749 O WAT 712 19.668 12.892 4.052 1.00 0.00 +ATOM 2750 H1 WAT 712 19.986 12.363 4.113 1.00 0.00 +ATOM 2751 H2 WAT 712 19.238 13.046 4.471 1.00 0.00 +TER +ATOM 2752 O WAT 713 29.179 19.055 15.537 1.00 0.00 +ATOM 2753 H1 WAT 713 29.024 18.456 15.496 1.00 0.00 +ATOM 2754 H2 WAT 713 29.736 19.217 15.755 1.00 0.00 +TER +ATOM 2755 O WAT 714 13.097 10.126 3.429 1.00 0.00 +ATOM 2756 H1 WAT 714 13.138 9.537 3.616 1.00 0.00 +ATOM 2757 H2 WAT 714 13.544 10.530 3.577 1.00 0.00 +TER +ATOM 2758 O WAT 715 16.311 0.307 27.209 1.00 0.00 +ATOM 2759 H1 WAT 715 16.376 -0.002 26.675 1.00 0.00 +ATOM 2760 H2 WAT 715 16.684 0.785 27.338 1.00 0.00 +TER +ATOM 2761 O WAT 716 13.335 22.386 3.694 1.00 0.00 +ATOM 2762 H1 WAT 716 13.911 22.336 3.470 1.00 0.00 +ATOM 2763 H2 WAT 716 12.872 22.069 3.430 1.00 0.00 +TER +ATOM 2764 O WAT 717 27.148 23.488 14.824 1.00 0.00 +ATOM 2765 H1 WAT 717 27.439 23.798 15.276 1.00 0.00 +ATOM 2766 H2 WAT 717 26.832 23.797 14.390 1.00 0.00 +TER +ATOM 2767 O WAT 718 18.081 23.259 24.117 1.00 0.00 +ATOM 2768 H1 WAT 718 18.026 22.641 24.102 1.00 0.00 +ATOM 2769 H2 WAT 718 18.419 23.551 23.686 1.00 0.00 +TER +ATOM 2770 O WAT 719 12.445 1.270 2.427 1.00 0.00 +ATOM 2771 H1 WAT 719 12.704 1.052 1.907 1.00 0.00 +ATOM 2772 H2 WAT 719 12.149 1.815 2.421 1.00 0.00 +TER +ATOM 2773 O WAT 720 23.598 5.523 16.057 1.00 0.00 +ATOM 2774 H1 WAT 720 24.192 5.684 15.982 1.00 0.00 +ATOM 2775 H2 WAT 720 23.432 4.926 16.021 1.00 0.00 +TER +ATOM 2776 O WAT 721 19.582 5.015 24.511 1.00 0.00 +ATOM 2777 H1 WAT 721 19.340 4.514 24.784 1.00 0.00 +ATOM 2778 H2 WAT 721 20.158 4.996 24.282 1.00 0.00 +TER +ATOM 2779 O WAT 722 13.762 20.382 18.508 1.00 0.00 +ATOM 2780 H1 WAT 722 13.441 20.778 18.861 1.00 0.00 +ATOM 2781 H2 WAT 722 14.140 19.967 18.773 1.00 0.00 +TER +ATOM 2782 O WAT 723 2.369 8.255 7.479 1.00 0.00 +ATOM 2783 H1 WAT 723 1.960 7.789 7.472 1.00 0.00 +ATOM 2784 H2 WAT 723 2.169 8.843 7.476 1.00 0.00 +TER +ATOM 2785 O WAT 724 26.496 4.907 28.710 1.00 0.00 +ATOM 2786 H1 WAT 724 26.185 4.885 28.174 1.00 0.00 +ATOM 2787 H2 WAT 724 26.568 5.448 29.004 1.00 0.00 +TER +ATOM 2788 O WAT 725 15.235 17.292 7.492 1.00 0.00 +ATOM 2789 H1 WAT 725 15.077 17.881 7.381 1.00 0.00 +ATOM 2790 H2 WAT 725 14.818 16.897 7.726 1.00 0.00 +TER +ATOM 2791 O WAT 726 0.591 4.132 7.200 1.00 0.00 +ATOM 2792 H1 WAT 726 0.017 4.088 6.971 1.00 0.00 +ATOM 2793 H2 WAT 726 0.679 4.177 7.812 1.00 0.00 +TER +ATOM 2794 O WAT 727 2.593 1.316 6.350 1.00 0.00 +ATOM 2795 H1 WAT 727 2.066 1.633 6.427 1.00 0.00 +ATOM 2796 H2 WAT 727 3.128 1.619 6.269 1.00 0.00 +TER +ATOM 2797 O WAT 728 14.000 24.582 0.586 1.00 0.00 +ATOM 2798 H1 WAT 728 14.063 24.612 -0.030 1.00 0.00 +ATOM 2799 H2 WAT 728 14.383 24.228 0.920 1.00 0.00 +TER +ATOM 2800 O WAT 729 8.703 14.873 10.470 1.00 0.00 +ATOM 2801 H1 WAT 729 8.590 14.265 10.522 1.00 0.00 +ATOM 2802 H2 WAT 729 9.225 15.068 10.199 1.00 0.00 +TER +ATOM 2803 O WAT 730 6.552 14.170 22.041 1.00 0.00 +ATOM 2804 H1 WAT 730 6.640 14.414 22.605 1.00 0.00 +ATOM 2805 H2 WAT 730 6.715 13.583 21.928 1.00 0.00 +TER +ATOM 2806 O WAT 731 2.302 24.467 12.644 1.00 0.00 +ATOM 2807 H1 WAT 731 2.824 24.799 12.608 1.00 0.00 +ATOM 2808 H2 WAT 731 2.324 23.849 12.607 1.00 0.00 +TER +ATOM 2809 O WAT 732 27.548 17.988 0.314 1.00 0.00 +ATOM 2810 H1 WAT 732 27.454 18.097 0.917 1.00 0.00 +ATOM 2811 H2 WAT 732 27.135 17.658 -0.010 1.00 0.00 +TER +ATOM 2812 O WAT 733 8.274 10.459 6.955 1.00 0.00 +ATOM 2813 H1 WAT 733 8.760 10.089 7.059 1.00 0.00 +ATOM 2814 H2 WAT 733 8.340 11.075 6.990 1.00 0.00 +TER +ATOM 2815 O WAT 734 24.774 23.886 15.923 1.00 0.00 +ATOM 2816 H1 WAT 734 25.173 23.412 15.892 1.00 0.00 +ATOM 2817 H2 WAT 734 24.164 23.781 15.896 1.00 0.00 +TER +ATOM 2818 O WAT 735 19.200 0.230 23.990 1.00 0.00 +ATOM 2819 H1 WAT 735 19.496 -0.002 23.497 1.00 0.00 +ATOM 2820 H2 WAT 735 19.100 0.841 24.032 1.00 0.00 +TER +ATOM 2821 O WAT 736 1.093 21.093 8.334 1.00 0.00 +ATOM 2822 H1 WAT 736 1.164 21.018 7.723 1.00 0.00 +ATOM 2823 H2 WAT 736 1.484 20.816 8.728 1.00 0.00 +TER +ATOM 2824 O WAT 737 4.199 5.619 25.451 1.00 0.00 +ATOM 2825 H1 WAT 737 4.674 5.327 25.722 1.00 0.00 +ATOM 2826 H2 WAT 737 4.284 5.918 24.914 1.00 0.00 +TER +ATOM 2827 O WAT 738 11.477 26.191 6.509 1.00 0.00 +ATOM 2828 H1 WAT 738 11.452 25.707 6.895 1.00 0.00 +ATOM 2829 H2 WAT 738 11.066 26.652 6.563 1.00 0.00 +TER +ATOM 2830 O WAT 739 16.601 21.780 16.556 1.00 0.00 +ATOM 2831 H1 WAT 739 16.259 21.368 16.868 1.00 0.00 +ATOM 2832 H2 WAT 739 16.324 22.217 16.214 1.00 0.00 +TER +ATOM 2833 O WAT 740 16.472 29.353 7.511 1.00 0.00 +ATOM 2834 H1 WAT 740 16.595 28.750 7.589 1.00 0.00 +ATOM 2835 H2 WAT 740 15.982 29.528 7.174 1.00 0.00 +TER +ATOM 2836 O WAT 741 5.303 16.361 13.837 1.00 0.00 +ATOM 2837 H1 WAT 741 5.876 16.435 14.063 1.00 0.00 +ATOM 2838 H2 WAT 741 5.015 16.835 13.560 1.00 0.00 +TER +ATOM 2839 O WAT 742 4.223 26.095 26.295 1.00 0.00 +ATOM 2840 H1 WAT 742 4.050 25.551 26.537 1.00 0.00 +ATOM 2841 H2 WAT 742 4.159 26.199 25.688 1.00 0.00 +TER +ATOM 2842 O WAT 743 8.969 8.230 23.872 1.00 0.00 +ATOM 2843 H1 WAT 743 9.517 8.519 23.858 1.00 0.00 +ATOM 2844 H2 WAT 743 8.541 8.396 24.288 1.00 0.00 +TER +ATOM 2845 O WAT 744 27.789 28.421 6.171 1.00 0.00 +ATOM 2846 H1 WAT 744 28.000 27.991 5.778 1.00 0.00 +ATOM 2847 H2 WAT 744 27.426 28.879 5.964 1.00 0.00 +TER +ATOM 2848 O WAT 745 9.927 21.358 8.376 1.00 0.00 +ATOM 2849 H1 WAT 745 9.937 21.951 8.194 1.00 0.00 +ATOM 2850 H2 WAT 745 10.415 20.992 8.267 1.00 0.00 +TER +ATOM 2851 O WAT 746 22.730 5.731 25.115 1.00 0.00 +ATOM 2852 H1 WAT 746 22.566 5.908 24.544 1.00 0.00 +ATOM 2853 H2 WAT 746 23.323 5.598 25.240 1.00 0.00 +TER +ATOM 2854 O WAT 747 10.696 21.991 30.011 1.00 0.00 +ATOM 2855 H1 WAT 747 11.094 22.414 29.793 1.00 0.00 +ATOM 2856 H2 WAT 747 10.665 21.430 29.749 1.00 0.00 +TER +ATOM 2857 O WAT 748 20.458 3.485 16.403 1.00 0.00 +ATOM 2858 H1 WAT 748 21.020 3.339 16.618 1.00 0.00 +ATOM 2859 H2 WAT 748 20.099 3.048 16.149 1.00 0.00 +TER +ATOM 2860 O WAT 749 19.509 21.261 4.906 1.00 0.00 +ATOM 2861 H1 WAT 749 20.119 21.195 4.999 1.00 0.00 +ATOM 2862 H2 WAT 749 19.281 21.258 4.329 1.00 0.00 +TER +ATOM 2863 O WAT 750 22.779 23.298 22.849 1.00 0.00 +ATOM 2864 H1 WAT 750 22.631 23.879 22.689 1.00 0.00 +ATOM 2865 H2 WAT 750 23.343 23.173 23.073 1.00 0.00 +TER +ATOM 2866 O WAT 751 11.681 1.914 9.186 1.00 0.00 +ATOM 2867 H1 WAT 751 11.900 1.955 9.764 1.00 0.00 +ATOM 2868 H2 WAT 751 12.018 2.125 8.710 1.00 0.00 +TER +ATOM 2869 O WAT 752 21.564 5.767 27.608 1.00 0.00 +ATOM 2870 H1 WAT 752 21.364 5.180 27.607 1.00 0.00 +ATOM 2871 H2 WAT 752 21.160 6.233 27.671 1.00 0.00 +TER +ATOM 2872 O WAT 753 23.913 23.411 19.879 1.00 0.00 +ATOM 2873 H1 WAT 753 23.376 23.103 19.911 1.00 0.00 +ATOM 2874 H2 WAT 753 24.450 23.101 19.901 1.00 0.00 +TER +ATOM 2875 O WAT 754 26.257 20.471 25.127 1.00 0.00 +ATOM 2876 H1 WAT 754 26.112 19.990 25.491 1.00 0.00 +ATOM 2877 H2 WAT 754 26.788 20.777 25.216 1.00 0.00 +TER +ATOM 2878 O WAT 755 9.268 28.362 1.596 1.00 0.00 +ATOM 2879 H1 WAT 755 9.010 27.803 1.669 1.00 0.00 +ATOM 2880 H2 WAT 755 9.277 28.763 2.069 1.00 0.00 +TER +ATOM 2881 O WAT 756 5.294 26.052 29.284 1.00 0.00 +ATOM 2882 H1 WAT 756 5.794 26.005 29.648 1.00 0.00 +ATOM 2883 H2 WAT 756 5.068 25.550 28.999 1.00 0.00 +TER +ATOM 2884 O WAT 757 4.367 17.711 5.234 1.00 0.00 +ATOM 2885 H1 WAT 757 4.902 17.399 5.238 1.00 0.00 +ATOM 2886 H2 WAT 757 4.368 18.330 5.275 1.00 0.00 +TER +ATOM 2887 O WAT 758 25.501 0.948 14.326 1.00 0.00 +ATOM 2888 H1 WAT 758 25.331 0.389 14.532 1.00 0.00 +ATOM 2889 H2 WAT 758 26.065 1.169 14.458 1.00 0.00 +TER +ATOM 2890 O WAT 759 20.692 0.861 22.146 1.00 0.00 +ATOM 2891 H1 WAT 759 20.127 0.609 22.107 1.00 0.00 +ATOM 2892 H2 WAT 759 20.756 1.477 22.170 1.00 0.00 +TER +ATOM 2893 O WAT 760 7.395 12.192 5.973 1.00 0.00 +ATOM 2894 H1 WAT 760 7.338 11.579 6.042 1.00 0.00 +ATOM 2895 H2 WAT 760 7.855 12.423 5.626 1.00 0.00 +TER +ATOM 2896 O WAT 761 6.583 18.085 3.145 1.00 0.00 +ATOM 2897 H1 WAT 761 7.016 18.174 3.580 1.00 0.00 +ATOM 2898 H2 WAT 761 6.009 18.304 3.230 1.00 0.00 +TER +ATOM 2899 O WAT 762 17.852 27.278 12.971 1.00 0.00 +ATOM 2900 H1 WAT 762 17.573 26.734 13.073 1.00 0.00 +ATOM 2901 H2 WAT 762 18.471 27.318 12.997 1.00 0.00 +TER +ATOM 2902 O WAT 763 17.006 5.082 7.006 1.00 0.00 +ATOM 2903 H1 WAT 763 17.253 5.650 7.035 1.00 0.00 +ATOM 2904 H2 WAT 763 17.214 4.635 7.382 1.00 0.00 +TER +ATOM 2905 O WAT 764 22.503 21.177 24.460 1.00 0.00 +ATOM 2906 H1 WAT 764 22.850 20.681 24.326 1.00 0.00 +ATOM 2907 H2 WAT 764 21.887 21.150 24.395 1.00 0.00 +TER +ATOM 2908 O WAT 765 10.801 19.288 7.097 1.00 0.00 +ATOM 2909 H1 WAT 765 11.119 19.449 6.590 1.00 0.00 +ATOM 2910 H2 WAT 765 11.039 18.876 7.495 1.00 0.00 +TER +ATOM 2911 O WAT 766 24.857 3.332 15.544 1.00 0.00 +ATOM 2912 H1 WAT 766 25.202 2.817 15.550 1.00 0.00 +ATOM 2913 H2 WAT 766 25.051 3.839 15.843 1.00 0.00 +TER +ATOM 2914 O WAT 767 3.438 13.456 7.714 1.00 0.00 +ATOM 2915 H1 WAT 767 3.185 12.891 7.698 1.00 0.00 +ATOM 2916 H2 WAT 767 3.153 13.932 7.436 1.00 0.00 +TER +ATOM 2917 O WAT 768 11.570 14.493 28.591 1.00 0.00 +ATOM 2918 H1 WAT 768 12.011 14.914 28.480 1.00 0.00 +ATOM 2919 H2 WAT 768 11.137 14.604 29.021 1.00 0.00 +TER +ATOM 2920 O WAT 769 1.252 26.456 14.732 1.00 0.00 +ATOM 2921 H1 WAT 769 1.643 25.981 14.815 1.00 0.00 +ATOM 2922 H2 WAT 769 1.411 27.025 14.920 1.00 0.00 +TER +ATOM 2923 O WAT 770 16.839 11.336 11.734 1.00 0.00 +ATOM 2924 H1 WAT 770 16.967 11.615 12.273 1.00 0.00 +ATOM 2925 H2 WAT 770 16.265 11.361 11.501 1.00 0.00 +TER +ATOM 2926 O WAT 771 3.123 4.615 29.011 1.00 0.00 +ATOM 2927 H1 WAT 771 3.235 5.142 28.705 1.00 0.00 +ATOM 2928 H2 WAT 771 2.758 4.181 28.758 1.00 0.00 +TER +ATOM 2929 O WAT 772 18.917 27.193 0.628 1.00 0.00 +ATOM 2930 H1 WAT 772 18.502 27.654 0.638 1.00 0.00 +ATOM 2931 H2 WAT 772 18.725 26.604 0.606 1.00 0.00 +TER +ATOM 2932 O WAT 773 14.655 28.091 11.360 1.00 0.00 +ATOM 2933 H1 WAT 773 15.076 28.100 11.814 1.00 0.00 +ATOM 2934 H2 WAT 773 14.342 27.570 11.238 1.00 0.00 +TER +ATOM 2935 O WAT 774 3.616 18.923 27.987 1.00 0.00 +ATOM 2936 H1 WAT 774 3.473 18.550 27.513 1.00 0.00 +ATOM 2937 H2 WAT 774 3.208 19.012 28.446 1.00 0.00 +TER +ATOM 2938 O WAT 775 4.198 8.984 5.603 1.00 0.00 +ATOM 2939 H1 WAT 775 4.745 9.164 5.833 1.00 0.00 +ATOM 2940 H2 WAT 775 4.145 8.431 5.327 1.00 0.00 +TER +ATOM 2941 O WAT 776 23.045 23.235 6.758 1.00 0.00 +ATOM 2942 H1 WAT 776 23.384 23.744 6.859 1.00 0.00 +ATOM 2943 H2 WAT 776 23.002 22.999 6.186 1.00 0.00 +TER +ATOM 2944 O WAT 777 15.089 25.630 0.759 1.00 0.00 +ATOM 2945 H1 WAT 777 14.887 26.214 0.705 1.00 0.00 +ATOM 2946 H2 WAT 777 15.467 25.474 1.225 1.00 0.00 +TER +ATOM 2947 O WAT 778 5.497 7.224 9.494 1.00 0.00 +ATOM 2948 H1 WAT 778 6.097 7.380 9.509 1.00 0.00 +ATOM 2949 H2 WAT 778 5.329 6.652 9.323 1.00 0.00 +TER +ATOM 2950 O WAT 779 10.787 23.605 27.601 1.00 0.00 +ATOM 2951 H1 WAT 779 10.267 23.941 27.631 1.00 0.00 +ATOM 2952 H2 WAT 779 10.757 22.986 27.613 1.00 0.00 +TER +ATOM 2953 O WAT 780 16.219 5.627 25.624 1.00 0.00 +ATOM 2954 H1 WAT 780 15.821 5.317 25.984 1.00 0.00 +ATOM 2955 H2 WAT 780 16.041 6.151 25.343 1.00 0.00 +TER +ATOM 2956 O WAT 781 12.111 24.120 14.226 1.00 0.00 +ATOM 2957 H1 WAT 781 11.947 24.718 14.216 1.00 0.00 +ATOM 2958 H2 WAT 781 12.711 23.963 14.212 1.00 0.00 +TER +ATOM 2959 O WAT 782 28.323 13.186 9.636 1.00 0.00 +ATOM 2960 H1 WAT 782 27.886 13.064 10.058 1.00 0.00 +ATOM 2961 H2 WAT 782 28.688 12.731 9.426 1.00 0.00 +TER +ATOM 2962 O WAT 783 25.857 12.297 16.181 1.00 0.00 +ATOM 2963 H1 WAT 783 26.354 12.379 16.541 1.00 0.00 +ATOM 2964 H2 WAT 783 25.300 12.202 16.437 1.00 0.00 +TER +ATOM 2965 O WAT 784 28.205 9.842 6.275 1.00 0.00 +ATOM 2966 H1 WAT 784 27.601 9.773 6.397 1.00 0.00 +ATOM 2967 H2 WAT 784 28.558 9.344 6.167 1.00 0.00 +TER +ATOM 2968 O WAT 785 21.481 13.758 28.910 1.00 0.00 +ATOM 2969 H1 WAT 785 20.865 13.821 28.932 1.00 0.00 +ATOM 2970 H2 WAT 785 21.844 14.260 28.900 1.00 0.00 +TER +ATOM 2971 O WAT 786 21.799 5.570 21.579 1.00 0.00 +ATOM 2972 H1 WAT 786 21.601 6.103 21.827 1.00 0.00 +ATOM 2973 H2 WAT 786 22.400 5.421 21.603 1.00 0.00 +TER +ATOM 2974 O WAT 787 5.222 0.644 9.626 1.00 0.00 +ATOM 2975 H1 WAT 787 5.259 0.521 10.233 1.00 0.00 +ATOM 2976 H2 WAT 787 5.087 1.217 9.434 1.00 0.00 +TER +ATOM 2977 O WAT 788 3.168 22.679 5.662 1.00 0.00 +ATOM 2978 H1 WAT 788 2.803 22.808 5.177 1.00 0.00 +ATOM 2979 H2 WAT 788 3.532 22.177 5.650 1.00 0.00 +TER +ATOM 2980 O WAT 789 17.212 17.285 24.632 1.00 0.00 +ATOM 2981 H1 WAT 789 17.444 17.461 24.085 1.00 0.00 +ATOM 2982 H2 WAT 789 16.828 17.661 24.941 1.00 0.00 +TER +ATOM 2983 O WAT 790 19.903 1.835 14.832 1.00 0.00 +ATOM 2984 H1 WAT 790 19.737 1.238 14.843 1.00 0.00 +ATOM 2985 H2 WAT 790 19.469 2.278 14.827 1.00 0.00 +TER +ATOM 2986 O WAT 791 11.148 28.112 3.434 1.00 0.00 +ATOM 2987 H1 WAT 791 11.229 28.724 3.380 1.00 0.00 +ATOM 2988 H2 WAT 791 11.639 27.736 3.473 1.00 0.00 +TER +ATOM 2989 O WAT 792 23.500 14.424 5.142 1.00 0.00 +ATOM 2990 H1 WAT 792 23.933 14.831 5.320 1.00 0.00 +ATOM 2991 H2 WAT 792 23.576 13.819 5.257 1.00 0.00 +TER +ATOM 2992 O WAT 793 25.582 8.998 21.912 1.00 0.00 +ATOM 2993 H1 WAT 793 26.052 9.007 22.316 1.00 0.00 +ATOM 2994 H2 WAT 793 25.640 9.277 21.361 1.00 0.00 +TER +ATOM 2995 O WAT 794 8.416 23.752 2.173 1.00 0.00 +ATOM 2996 H1 WAT 794 8.629 23.180 2.279 1.00 0.00 +ATOM 2997 H2 WAT 794 8.641 24.085 1.702 1.00 0.00 +TER +ATOM 2998 O WAT 795 10.286 19.121 10.424 1.00 0.00 +ATOM 2999 H1 WAT 795 9.822 19.066 10.016 1.00 0.00 +ATOM 3000 H2 WAT 795 10.840 18.873 10.299 1.00 0.00 +TER +ATOM 3001 O WAT 796 25.059 14.203 9.405 1.00 0.00 +ATOM 3002 H1 WAT 796 24.798 14.582 8.990 1.00 0.00 +ATOM 3003 H2 WAT 796 25.500 14.416 9.785 1.00 0.00 +TER +ATOM 3004 O WAT 797 3.092 2.673 25.356 1.00 0.00 +ATOM 3005 H1 WAT 797 3.320 3.128 25.710 1.00 0.00 +ATOM 3006 H2 WAT 797 2.695 2.804 24.899 1.00 0.00 +TER +ATOM 3007 O WAT 798 16.778 29.579 10.499 1.00 0.00 +ATOM 3008 H1 WAT 798 16.743 29.847 9.941 1.00 0.00 +ATOM 3009 H2 WAT 798 16.261 29.387 10.783 1.00 0.00 +TER +ATOM 3010 O WAT 799 25.296 0.534 12.170 1.00 0.00 +ATOM 3011 H1 WAT 799 25.826 0.513 12.492 1.00 0.00 +ATOM 3012 H2 WAT 799 25.224 0.177 11.668 1.00 0.00 +TER +ATOM 3013 O WAT 800 1.805 9.686 1.608 1.00 0.00 +ATOM 3014 H1 WAT 800 1.988 9.774 2.194 1.00 0.00 +ATOM 3015 H2 WAT 800 1.572 9.139 1.435 1.00 0.00 +TER +ATOM 3016 O WAT 801 10.012 11.323 28.890 1.00 0.00 +ATOM 3017 H1 WAT 801 10.613 11.473 28.860 1.00 0.00 +ATOM 3018 H2 WAT 801 9.604 11.725 29.127 1.00 0.00 +TER +END diff --git a/autosolvate/tests/refs/multicomponent/napthalene-acetonitrile-water.prmtop b/autosolvate/tests/refs/multicomponent/napthalene-acetonitrile-water.prmtop new file mode 100644 index 0000000..bce49b0 --- /dev/null +++ b/autosolvate/tests/refs/multicomponent/napthalene-acetonitrile-water.prmtop @@ -0,0 +1,7029 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 07/02/24 00:56:48 +%FLAG TITLE +%FORMAT(20a4) +default_name +%FLAG POINTERS +%FORMAT(10I8) + 3018 7 2408 411 1216 214 634 20 0 0 + 5689 801 411 214 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 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 +C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 +H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 +N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 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+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 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 YN YC CT HC HC HC YN YC CT HC HC HC OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E M M +M E E E M M M E E E M M M E E E M M M E +E E M M M E E E M M M E E E M M M E E E +M M M E E E M M M E E E M M M E E E BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 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8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 +%FLAG IPOL +%FORMAT(1I8) + 0 diff --git a/autosolvate/tests/test_multicomponent.py b/autosolvate/tests/test_multicomponent.py index 5b46392..4ba4cbf 100644 --- a/autosolvate/tests/test_multicomponent.py +++ b/autosolvate/tests/test_multicomponent.py @@ -97,26 +97,33 @@ def test_multicomponent(tmpdir): 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.add_solute(hp.get_input_dir("naphthalene_neutral.xyz"), name="napthalene", residue_name="NAP", charge=0, spinmult=1, number=1) + + # predefined solvents do not need to specify the xyz file. + builder.add_solvent(name="acetonitrile", residue_name="C3N", charge=0, spinmult=1, number=200) + builder.add_solvent(name="water", residue_name="WAT", charge=0, spinmult=1, number=600) builder.build() - path_exist = True - for res in ("naphthalene_neutral", "acetonitrile", "water"): - path_exist *= os.path.exists(f"{res}.pdb") - path_exist *= os.path.exists(f"{res}.lib") - path_exist *= os.path.exists(f"{res}.frcmod") - + solute_path_exist = True + solute_path_exist *= os.path.exists("napthalene.mol2") + solute_path_exist *= os.path.exists("napthalene.frcmod") + assert solute_path_exist - path_exist *= os.path.exists("MYBOX.pdb") - path_exist *= os.path.exists("MYBOX.prmtop") - path_exist *= os.path.exists("MYBOX.inpcrd") + # predefined solvent will not generate the mol2 and frcmod files. + path_exist = True + path_exist *= os.path.exists("napthalene-acetonitrile-water.pdb") + path_exist *= os.path.exists("napthalene-acetonitrile-water.prmtop") + path_exist *= os.path.exists("napthalene-acetonitrile-water.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( + "napthalene-acetonitrile-water.pdb", + hp.get_reference_dir(f"multicomponent/napthalene-acetonitrile-water.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( + "napthalene-acetonitrile-water.prmtop", + hp.get_reference_dir(f"multicomponent/napthalene-acetonitrile-water.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. + ) \ 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/inputparser.py b/autosolvate/utils/inputparser.py new file mode 100644 index 0000000..78373bd --- /dev/null +++ b/autosolvate/utils/inputparser.py @@ -0,0 +1,29 @@ +import os +import re +import shutil + + +def parse_multisolvent_input(filepath:str): + """ + Parse the input file for defining the multisolvent system + + Parameters + ---------- + filepath : str + The path to the input file. + + Returns + ------- + dict + The dictionary containing the parsed input. + """ + solvent_input = {} + with open(filepath, "r") as f: + for line in f: + args = line.strip().split() + solvent_dict = {} + solvent_dict["xyzpath"] = args[0] + solvent_dict["number"] = int(args[1]) + solvent_dict[""] + solvent_dict["charge"] = int(args[2]) + solvent_dict["spinmult"] = int(args[3]) \ No newline at end of file From de7d7e6768160b90a29d173ac078932509bcbb38 Mon Sep 17 00:00:00 2001 From: fangning-ren Date: Tue, 2 Jul 2024 23:27:18 -0400 Subject: [PATCH 4/9] Multicomponent supports json format input --- autosolvate/molecule/molecule.py | 92 ++++-- autosolvate/molecule/molecule_complex.py | 13 +- .../molecule/transition_metal_complex.py | 8 +- autosolvate/multicomponent.py | 272 ++++++++++++++---- autosolvate/tests/helper_functions.py | 4 +- autosolvate/tests/inputs/ionpair.xyz | 2 +- .../tests/inputs/mixturebuilder_input1.json | 22 ++ .../tests/inputs/mixturebuilder_input2.json | 26 ++ autosolvate/tests/inputs/toluene.pdb | 16 ++ ... => naphthalene-acetonitrile-water.inpcrd} | 0 ...pdb => naphthalene-acetonitrile-water.pdb} | 0 ... => naphthalene-acetonitrile-water.prmtop} | 0 autosolvate/tests/test_multicomponent.py | 51 +++- autosolvate/utils/inputparser.py | 30 +- autosolvate/utils/tools.py | 50 +++- inputtemplate.json | 72 +++++ mixturebuilder_input2.json | 26 ++ test_water_acn.ipynb | 101 ++++++- 18 files changed, 651 insertions(+), 134 deletions(-) create mode 100644 autosolvate/tests/inputs/mixturebuilder_input1.json create mode 100644 autosolvate/tests/inputs/mixturebuilder_input2.json create mode 100644 autosolvate/tests/inputs/toluene.pdb rename autosolvate/tests/refs/multicomponent/{napthalene-acetonitrile-water.inpcrd => naphthalene-acetonitrile-water.inpcrd} (100%) rename autosolvate/tests/refs/multicomponent/{napthalene-acetonitrile-water.pdb => naphthalene-acetonitrile-water.pdb} (100%) rename autosolvate/tests/refs/multicomponent/{napthalene-acetonitrile-water.prmtop => naphthalene-acetonitrile-water.prmtop} (100%) create mode 100644 inputtemplate.json create mode 100644 mixturebuilder_input2.json diff --git a/autosolvate/molecule/molecule.py b/autosolvate/molecule/molecule.py index b1af2b7..dd12c95 100644 --- a/autosolvate/molecule/molecule.py +++ b/autosolvate/molecule/molecule.py @@ -215,7 +215,7 @@ 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, @@ -223,7 +223,7 @@ def __init__( charge: int, multiplicity: int, name = "", - residue_name = "MOL", + residue_name = "", folder = WORKING_DIR, amber_solvent = False, ) -> None: @@ -233,7 +233,7 @@ 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 @@ -241,7 +241,7 @@ 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 @@ -260,29 +260,83 @@ def __init__( self.logger.name = self.__class__.__name__ if not self.amber_solvent: - self.name = process_system_name(name, xyzfile, support_input_format=Molecule._SUPPORT_INPUT_FORMATS) - self.read_coordinate(xyzfile) + 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 read_coordinate(self, fname:str): - ext = os.path.splitext(fname)[-1][1:] - setattr(self, ext, fname) + def process_input_xyz(self, xyzfile:str) -> None: for e in Molecule._SUPPORT_INPUT_FORMATS: - if e == ext: - continue - newpath = self.reference_name + "." + e - subprocess.run(f"obabel -i {ext} {fname} -o {e} -O {newpath} ---errorlevel 0", shell = True) - setattr(self, e, newpath) + 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): - if not self.check_exist("pdb") and self.name != "water": - prep2pdb4amber_solvent(self) - self.logger.info(f"AMBER predefined solvent {self.name} is used.") - self.logger.info(f"Converted the predefined prep file {self.prep} to pdb file {self.pdb}") - elif self.name == "water": + """ + 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("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"): # 这里必须要改。都已经知道residue name了就没有必要从prep文件里获取了。必须找到从prep文件中直接读取residue name的方法，或者找到把prep文件转换成pdb文件并且不借助residue name的方法。 + prep2pdb_withexactpath(self.prep, self.reference_name + "-fromprep.pdb", self.residue_name) + new_residue_name = get_residue_name_from_pdb(self.reference_name + "-fromprep.pdb") + 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: diff --git a/autosolvate/molecule/molecule_complex.py b/autosolvate/molecule/molecule_complex.py index 2f67a94..b313752 100644 --- a/autosolvate/molecule/molecule_complex.py +++ b/autosolvate/molecule/molecule_complex.py @@ -89,12 +89,11 @@ 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 +144,7 @@ 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/transition_metal_complex.py b/autosolvate/molecule/transition_metal_complex.py index d54ef48..46ea05b 100644 --- a/autosolvate/molecule/transition_metal_complex.py +++ b/autosolvate/molecule/transition_metal_complex.py @@ -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 ff61c9a..d0d4cc5 100644 --- a/autosolvate/multicomponent.py +++ b/autosolvate/multicomponent.py @@ -14,6 +14,9 @@ import getopt, sys, os import subprocess from typing import List, Tuple, Iterable +import json +import logging +import inspect from .molecule import * from .dockers import * @@ -22,39 +25,40 @@ from autosolvate.autosolvate import * class MulticomponentParamsBuilder(): + """ + 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. + """ 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) @@ -166,6 +170,22 @@ def build(self): class MixtureBuilder(): + """ + 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) + """ def __init__(self, folder = WORKING_DIR, cube_size = 54, closeness = 2.0, charge_method = "bcc"): self.solutes = [] self.solvents = [] @@ -182,35 +202,142 @@ 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) - def add_solute(self, xyzfile:str, name="", residue_name="", charge=0, spinmult=1, number = 1, **kwargs): - # use the first three letters of the xyzfile name as the residue name if not provided - if not residue_name: - residue_name = try_ones_best_to_get_residue_name(xyzfile, name) - molecule = Molecule(xyzfile, charge=charge, multiplicity=spinmult, folder = self.folder, name = name, residue_name=residue_name) + def add_complex_solute(self, xyzfile:str, fragment_charge = 0, fragment_spinmult = 1, number = 1, **kwargs): + """ + add a molecular complex as the solute - if "mol2" in kwargs and os.path.isfile(kwargs["mol2"]): + Parameters + ---------- + xyzfile : str + structure file name, can be any type within ["xyz", "pdb", "mol2"]. frcmod 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 + + 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". + 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"])) 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") or 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 = 210*8, slv_generate = False, **kwargs): - if name in AMBER_SOLVENT_DICT and not slv_generate: # predefined amber solvent + 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 + + def add_solvent(self, xyzfile:str = "", name="", residue_name="SLV", charge=0, spinmult=1, number = 210*8, **kwargs): + + """ + add a type of solvent + + 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 name in custom_solv_dict: # custom solvent in autosolvate - # solvent data prepared by autosolvate + 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")) @@ -221,9 +348,8 @@ def add_solvent(self, xyzfile:str = "", name="", residue_name="", charge=0, spin 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 os.path.exists(xyzfile) and slv_generate: # user defined solvent - # generate solvent box - residue_name = try_ones_best_to_get_residue_name(xyzfile, name) + 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"] @@ -231,11 +357,15 @@ def add_solvent(self, xyzfile:str = "", name="", residue_name="", charge=0, spin 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() - - if not self_solvent.check_exist("frcmod") or not (self_solvent.check_exist("mol2") or self_solvent.check_exist("lib")): - for docker in self.single_molecule_pipeline: - docker.run(self_solvent) + 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(self_solvent) else: raise ValueError("Solvent not found") self_solvent.number = number @@ -263,7 +393,40 @@ def build(self): folder = self.folder) for docker in self.custom_solvation: docker.run(system) - + +def startmulticomponent_fromfile(jsonpath:str): + with open(jsonpath, "r") as f: + data = json.load(f) + data["folder"] = os.getcwd() + 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(argumentList): r""" Wrap function that parses command line options for autosolvate multicomponent module, @@ -405,5 +568,4 @@ def startmulticomponent(argumentList): if __name__ == "__main__": - inst = MulticomponentParamsBuilder("PAHs.pdb", deletefiles=True) - inst.build() + startmulticomponent(sys.argv[1:]) 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/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/mixturebuilder_input1.json b/autosolvate/tests/inputs/mixturebuilder_input1.json new file mode 100644 index 0000000..4e3ec6c --- /dev/null +++ b/autosolvate/tests/inputs/mixturebuilder_input1.json @@ -0,0 +1,22 @@ +{ + "cube_size": 54, + "charge_method": "bcc", + "solute": { + "xyzfile": "inputs/naphthalene_neutral.xyz", + "number": 1, + "charge": 0, + "spinmult": 1, + "name": "naphthalene", + "residue_name": "NAP" + }, + "solvents":[ + { + "name": "acetonitrile", + "number": 200 + }, + { + "name": "water", + "number": 600 + } + ] +} \ No newline at end of file diff --git a/autosolvate/tests/inputs/mixturebuilder_input2.json b/autosolvate/tests/inputs/mixturebuilder_input2.json new file mode 100644 index 0000000..d8d4d64 --- /dev/null +++ b/autosolvate/tests/inputs/mixturebuilder_input2.json @@ -0,0 +1,26 @@ +{ + "cube_size": 30, + "charge_method": "bcc", + "solute": { + "xyzfile": "inputs/ionpair.pdb", + "fragment_charge": { + "SUF": -2, + "TPA": 1 + } + }, + "solvents":[ + { + "name": "acetonitrile", + "number": 150, + "frcmod": "inputs/acetonitrile.frcmod", + "prep": "inputs/acetonitrile.prep", + "residue_name": "C3N" + }, + { + "name": "toluene", + "number": 150, + "xyzfile": "inputs/toluene.pdb", + "residue_name": "TOL" + } + ] +} \ 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/napthalene-acetonitrile-water.inpcrd b/autosolvate/tests/refs/multicomponent/naphthalene-acetonitrile-water.inpcrd similarity index 100% rename from autosolvate/tests/refs/multicomponent/napthalene-acetonitrile-water.inpcrd rename to autosolvate/tests/refs/multicomponent/naphthalene-acetonitrile-water.inpcrd diff --git a/autosolvate/tests/refs/multicomponent/napthalene-acetonitrile-water.pdb b/autosolvate/tests/refs/multicomponent/naphthalene-acetonitrile-water.pdb similarity index 100% rename from autosolvate/tests/refs/multicomponent/napthalene-acetonitrile-water.pdb rename to autosolvate/tests/refs/multicomponent/naphthalene-acetonitrile-water.pdb diff --git a/autosolvate/tests/refs/multicomponent/napthalene-acetonitrile-water.prmtop b/autosolvate/tests/refs/multicomponent/naphthalene-acetonitrile-water.prmtop similarity index 100% rename from autosolvate/tests/refs/multicomponent/napthalene-acetonitrile-water.prmtop rename to autosolvate/tests/refs/multicomponent/naphthalene-acetonitrile-water.prmtop diff --git a/autosolvate/tests/test_multicomponent.py b/autosolvate/tests/test_multicomponent.py index 4ba4cbf..07f5f49 100644 --- a/autosolvate/tests/test_multicomponent.py +++ b/autosolvate/tests/test_multicomponent.py @@ -93,12 +93,10 @@ 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" builder = MixtureBuilder(folder=os.getcwd()) - builder.add_solute(hp.get_input_dir("naphthalene_neutral.xyz"), name="napthalene", residue_name="NAP", charge=0, spinmult=1, number=1) + builder.add_solute(hp.get_input_dir("naphthalene_neutral.xyz"), name="naphthalene", residue_name="NAP", charge=0, spinmult=1, number=1) # predefined solvents do not need to specify the xyz file. builder.add_solvent(name="acetonitrile", residue_name="C3N", charge=0, spinmult=1, number=200) @@ -106,24 +104,51 @@ def test_mixture_builder(): builder.build() solute_path_exist = True - solute_path_exist *= os.path.exists("napthalene.mol2") - solute_path_exist *= os.path.exists("napthalene.frcmod") + 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 + path_exist *= os.path.exists("naphthalene-acetonitrile-water.pdb") + path_exist *= os.path.exists("naphthalene-acetonitrile-water.prmtop") + path_exist *= os.path.exists("naphthalene-acetonitrile-water.inpcrd") + + assert path_exist + assert hp.compare_pdb( + "naphthalene-acetonitrile-water.pdb", + hp.get_reference_dir(f"multicomponent/naphthalene-acetonitrile-water.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-acetonitrile-water.prmtop", + hp.get_reference_dir(f"multicomponent/naphthalene-acetonitrile-water.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_mixture_builder_file_input(): + test_name = "test_mixture_builder_file_input" + startmulticomponent_fromfile(hp.get_input_dir("mixturebuilder_input1.json")) + + 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 - path_exist *= os.path.exists("napthalene-acetonitrile-water.pdb") - path_exist *= os.path.exists("napthalene-acetonitrile-water.prmtop") - path_exist *= os.path.exists("napthalene-acetonitrile-water.inpcrd") + path_exist *= os.path.exists("naphthalene-acetonitrile-water.pdb") + path_exist *= os.path.exists("naphthalene-acetonitrile-water.prmtop") + path_exist *= os.path.exists("naphthalene-acetonitrile-water.inpcrd") assert path_exist assert hp.compare_pdb( - "napthalene-acetonitrile-water.pdb", - hp.get_reference_dir(f"multicomponent/napthalene-acetonitrile-water.pdb"), + "naphthalene-acetonitrile-water.pdb", + hp.get_reference_dir(f"multicomponent/naphthalene-acetonitrile-water.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( - "napthalene-acetonitrile-water.prmtop", - hp.get_reference_dir(f"multicomponent/napthalene-acetonitrile-water.prmtop"), + "naphthalene-acetonitrile-water.prmtop", + hp.get_reference_dir(f"multicomponent/naphthalene-acetonitrile-water.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. - ) \ No newline at end of file + ) diff --git a/autosolvate/utils/inputparser.py b/autosolvate/utils/inputparser.py index 78373bd..2acf421 100644 --- a/autosolvate/utils/inputparser.py +++ b/autosolvate/utils/inputparser.py @@ -1,29 +1,11 @@ import os import re +import json import shutil -def parse_multisolvent_input(filepath:str): - """ - Parse the input file for defining the multisolvent system - - Parameters - ---------- - filepath : str - The path to the input file. - - Returns - ------- - dict - The dictionary containing the parsed input. - """ - solvent_input = {} - with open(filepath, "r") as f: - for line in f: - args = line.strip().split() - solvent_dict = {} - solvent_dict["xyzpath"] = args[0] - solvent_dict["number"] = int(args[1]) - solvent_dict[""] - solvent_dict["charge"] = int(args[2]) - solvent_dict["spinmult"] = int(args[3]) \ No newline at end of file + +def parse_json_input(jsonpath:str): + with open(jsonpath, "r") as f: + data = json.load(f) + \ No newline at end of file diff --git a/autosolvate/utils/tools.py b/autosolvate/utils/tools.py index 1a88e80..7fb131e 100644 --- a/autosolvate/utils/tools.py +++ b/autosolvate/utils/tools.py @@ -347,24 +347,34 @@ def edit_system_pdb(box: object) -> None: f.write(line) f.close() -def prep2pdb4amber_solvent(mol: object) -> None: +def prep2pdb(mol: object) -> None: r''' - Output a pdb file for a amber predefined solvent (methanol, chloroform, nma) + Output a pdb file from a prep file using tleap ''' outputfolder = mol.folder - resname = mol.residue_name - pdbname = mol.name + '.pdb' 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"singlemol = combine { {mol.residue_name} }\n") - f.write(f"savepdb singlemol {pdbpath}\n") + f.write(f"savepdb {residue_name} {pdbpath}\n") os.system(f"tleap -f {os.path.join(mol.folder, 'leap_convert.cmd')}") mol.pdb = pdbpath + +def prep2pdb_withexactpath(preppath:str, pdbpath:str, resname:str="MOL") -> 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) + 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") + os.system("tleap -f leap_convert.cmd") def assign_water_pdb(mol: object) -> None: '''assign a reference pdb file for water''' @@ -386,7 +396,7 @@ def assign_water_pdb(mol: object) -> None: mol.pdb = pdbpath def get_residue_name_from_pdb(file_path:str) -> str: - residue_name = None + residue_name = "" with open(file_path, 'r') as file: for line in file: if line.startswith('ATOM') or line.startswith('HETATM'): @@ -395,7 +405,31 @@ def get_residue_name_from_pdb(file_path:str) -> str: return residue_name +# processing input dictionary +def add_missing_xyzfile_keyword(data:dict, support_input_format:Iterable[str] = ("xyz", "pdb", "mol2", "prep")) -> 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 + + + + # other functions +def extract_residue_name_from_prep(prep_file:str) -> str: + """ChatGPT按照ch3cn.prep文件的格式写的，不保证通用性，可能有问题""" + with open(prep_file, 'r') as file: + lines = file.readlines() + + for line in lines: + if "INT" in line: + parts = line.split() + return parts[0] + return "MOL" + 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)) @@ -473,7 +507,7 @@ def try_ones_best_to_get_residue_name(self, xyzfile:str, name:str): if len(xyzbasename) >= 3: residue_name = xyzbasename[:3].upper() elif len(xyzbasename) < 3: - residue_name = "SLU" + residue_name = "MOL" return residue_name 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 index c09de38..7af1668 100644 --- a/test_water_acn.ipynb +++ b/test_water_acn.ipynb @@ -24,7 +24,6 @@ "name": "stderr", "output_type": "stream", "text": [ - "1 molecule converted\n", "1 molecule converted\n" ] } @@ -59,6 +58,106 @@ ")\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": { From 4e383f36d3058ac13d578db2171d32c0c17a552a Mon Sep 17 00:00:00 2001 From: fangning-ren Date: Thu, 11 Jul 2024 16:26:04 -0400 Subject: [PATCH 5/9] enabled cmd input and json input --- autosolvate/__main__.py | 7 +- autosolvate/dockers/_packmol_docker.py | 1 + autosolvate/multicomponent.py | 235 +++++++++-------------- autosolvate/tests/test_multicomponent.py | 27 ++- autosolvate/utils/__init__.py | 1 + autosolvate/utils/inputparser.py | 112 ++++++++++- autosolvate/utils/tools.py | 10 +- docs/tutorial_multicomponent.rst | 10 - test_water_acn.ipynb | 112 +++++++++++ 9 files changed, 340 insertions(+), 175 deletions(-) diff --git a/autosolvate/__main__.py b/autosolvate/__main__.py index 012a90a..64eec34 100644 --- a/autosolvate/__main__.py +++ b/autosolvate/__main__.py @@ -7,7 +7,7 @@ from autosolvate.autosolvate import * from autosolvate.generatetrajs import * from autosolvate.clustergen import * -from autosolvate.FFmetalcomplex import * +# from autosolvate.FFmetalcomplex import * from autosolvate.multicomponent import * ## Main function @@ -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/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/multicomponent.py b/autosolvate/multicomponent.py index d0d4cc5..0edfa90 100644 --- a/autosolvate/multicomponent.py +++ b/autosolvate/multicomponent.py @@ -17,6 +17,7 @@ import json import logging import inspect +import argparse from .molecule import * from .dockers import * @@ -33,7 +34,7 @@ class MulticomponentParamsBuilder(): 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 @@ -186,7 +187,7 @@ class MixtureBuilder(): charge_method : str, Optional, default: "bcc" name of charge fitting method (bcc, resp) """ - def __init__(self, folder = WORKING_DIR, cube_size = 54, closeness = 2.0, charge_method = "bcc"): + def __init__(self, folder = WORKING_DIR, cube_size = 54, closeness = 2.0, charge_method = "bcc", prefix = None): self.solutes = [] self.solvents = [] self.folder = folder @@ -208,7 +209,7 @@ def __init__(self, folder = WORKING_DIR, cube_size = 54, closeness = 2.0, charge self.output_handler.setFormatter(self.output_formater) if len(self.logger.handlers) == 0: self.logger.addHandler(self.output_handler) - + self.systemprefix = prefix def add_complex_solute(self, xyzfile:str, fragment_charge = 0, fragment_spinmult = 1, number = 1, **kwargs): """ @@ -375,18 +376,14 @@ def add_solvent(self, xyzfile:str = "", name="", residue_name="SLV", charge=0, s self.solvents.append(self_solvent) def build(self): - system_name = "-".join([m.name for m in self.solutes] + [m.name for m in self.solvents]) + 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. - ''' - ''' - @DEBUG - bug fixed by Fangning Ren on July 1 2024 - ''' system = SolvatedSystem(system_name, solute = self.solutes, solvent = self.solvents, cubesize=self.boxsize, closeness=self.closeness, solute_number = solute_numbers, solvent_number = solvent_numbers, @@ -394,10 +391,8 @@ def build(self): for docker in self.custom_solvation: docker.run(system) -def startmulticomponent_fromfile(jsonpath:str): - with open(jsonpath, "r") as f: - data = json.load(f) - data["folder"] = os.getcwd() +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} @@ -425,35 +420,79 @@ def startmulticomponent_fromfile(jsonpath:str): 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 \n -def startmulticomponent(argumentList): + if an input file is provided, all command line options will be ignored. \n + + If using command line as the traditional way, it will only generate a single solute with single solvent. \n + + This 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. Parameters ---------- - argumentList: list - The list contains the command line options to specify solute, solvent, and other options - related to structure and force field parameter generation. + None Command line option definitions - -m, --main solute xyz file - -s, --solvent name of solvent (water, methanol, chloroform, nma) - -o, --output prefix of the output file names - -c, --charge formal charge of solute - -u, --spinmultiplicity spin multiplicity of solute - -g, --chargemethod name of charge fitting method (bcc, resp) - -b, --cubesize size of solvent cube in angstroms - -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 - -t, --closeness Solute-solvent closeness setting, 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. - -l, --solventoff path to the custom solvent .off library file. Required if the user want to use some custom solvent other than the 5 solvents contained in AutoSolvate (TIP3P water, methanol, NMA, chloroform, MeCN) - -p, --solventfrcmod path to the custom solvent .frcmod file. Required if the user wants to use some custom solvent other than the 5 solvents contained in AutoSolvate. - -h, --help short usage description + -f, --file + json file containing the input parameters, Required when using multiple solvents + -m, --main + solute xyz file, not suggested to use when using multiple solvents + -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 suggested to use when 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, 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 ------- @@ -461,111 +500,27 @@ def startmulticomponent(argumentList): Generates the structure files and save as ```.pdb```. Generates the MD parameter-topology and coordinates files and saves as ```.prmtop``` and ```.inpcrd``` """ #print(argumentList) - options = "hm:s:o:c:b:g:u:re:d:a:t:l:p:" - long_options = ["help", "main", "solvent", "output", "charge", "cubesize", "chargemethod", "spinmultiplicity", "srunuse","gaussianexe", "gaussiandir", "amberhome", "closeness","solventoff","solventfrcmod"] - arguments, values = getopt.getopt(argumentList, options, long_options) - solutexyz="" - solvent='water' - slu_netcharge=0 - cube_size=54 - charge_method="bcc" - slu_spinmult=1 - outputFile="" - srun_use=False - amberhome=None - gaussianexe=None - gaussiandir=None - closeness=0.8 - solvent_off="" - solvent_frcmod="" - #print(arguments) - #print(values) - for currentArgument, currentValue in arguments: - if currentArgument in ("-h", "--help"): - print('Usage: autosolvate boxgen_multicomponent [OPTIONS]') - print(' -m, --main solute xyz file') - print(' -s, --solvent_lists solvent xyz files, separated by slash. (ex. water.pdb/acetonitrile.pdb)') - # print(' -o, --output prefix of the output file names') # not currently supporting this option - print(' -c, --charge formal charge of solute') - print(' -u, --spinmultiplicity spin multiplicity of solute') - print(' -g, --chargemethod name of charge fitting method (bcc, resp)') # currently only support bcc - print(' -b, --cubesize size of solvent cube in angstroms') - # print(' -r, --srunuse option to run inside a slurm job') # not currently supporting this option - # print(' -e, --gaussianexe name of the Gaussian quantum chemistry package executable') # not currently supporting gaussian - # print(' -d, --gaussiandir path to the Gaussian package') # not currently supporting gaussian - # print(' -a, --amberhome path to the AMBER molecular dynamics package root directory') # not currently supporting amberhome - print(' -t, --closeness Solute-solvent closeness setting') - # print(' -l, --solventoff path to the custom solvent .off library file') # not currently supporting this option - # print(' -p, --solventfrcmod path to the custom solvent .frcmod file') # not currently supporting this option - print(' -h, --help short usage description') - exit() - elif currentArgument in ("-m", "--main"): - print ("Main/solutexyz", currentValue) - solutexyz=str(currentValue) - elif currentArgument in ("-s", "--solvent"): - print ("Solvent:", currentValue) - solvent=str(currentValue) - elif currentArgument in ("-o", "--output"): - print ("Output:", currentValue) - outputFile=str(currentValue) - elif currentArgument in ("-c", "--charge"): - print ("Charge:", currentValue) - slu_netcharge=int(currentValue) - elif currentArgument in ("-b", "--cubesize"): - print ("Cubesize:", currentValue) - cube_size=float(currentValue) - elif currentArgument in ("-g", "--chargemethod"): - print ("Chargemethod:", currentValue) - charge_method=str(currentValue) - elif currentArgument in ("-u", "--spinmultiplicity"): - print ("Spinmultiplicity:", currentValue) - slu_spinmult=int(currentValue) - elif currentArgument in ("-r", "--srunuse"): - print("usign srun") - srun_use=True - elif currentArgument in ("-e","--gaussianexe"): - print("Gaussian executable name:", currentValue) - gaussianexe = currentValue - elif currentArgument in ("-d","--gaussiandir"): - print("Gaussian package directory:", currentValue) - gaussiandir = 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 - - if solutexyz == "": - print("Error! Solute xyzfile must be provided!\nExiting...") - exit() - elif not os.path.exists(solutexyz): - print("Error! Solute xyzfile path ", solutexyz, " does not exist!\nExiting...") - exit() - - try: - _, ext = os.path.splitext(solutexyz) - pybel.readfile(ext[1:], solutexyz).__next__() - except: - print("Error! Solute structure file format issue!") - print(solutexyz," cannot be opened with openbabel.\n Exiting...") - exit() - + 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) + + json.dump(data, open("/home/fren5/AutoSolvate-update/autosolvate.json", "w"), indent=4) + json.dump(data, open("autosolvate.json", "w"), indent=4) global WORKING_DIR WORKING_DIR = os.getcwd() + startmulticomponent_fromdata(data) - builder = MixtureBuilder() - builder.add_solute(solutexyz, charge=slu_netcharge, spinmult=slu_spinmult) - for s in solvent.split("/"): - builder.add_solvent(s) - builder.build() - if __name__ == "__main__": - startmulticomponent(sys.argv[1:]) + startmulticomponent() + diff --git a/autosolvate/tests/test_multicomponent.py b/autosolvate/tests/test_multicomponent.py index 07f5f49..79d3b88 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: @@ -46,9 +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") @@ -73,8 +68,6 @@ def test_ionpair_solvation_custom_solvent(tmpdir): path_main_exist *= os.path.exists(f"{name}.{suffix}") assert path_main_exist - - def test_multicomponent(tmpdir): testName = "test_multicomponent" inpfname = "PAHs" @@ -125,10 +118,11 @@ def test_mixture_builder(): hp.get_reference_dir(f"multicomponent/naphthalene-acetonitrile-water.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_mixture_builder_file_input(): test_name = "test_mixture_builder_file_input" - startmulticomponent_fromfile(hp.get_input_dir("mixturebuilder_input1.json")) + inputfilepath = hp.get_input_dir("mixturebuilder_input1.json") + startmulticomponent(["-f", inputfilepath]) solute_path_exist = True solute_path_exist *= os.path.exists("naphthalene.mol2") @@ -152,3 +146,18 @@ def test_mixture_builder_file_input(): hp.get_reference_dir(f"multicomponent/naphthalene-acetonitrile-water.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_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/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 index 2acf421..5aea04d 100644 --- a/autosolvate/utils/inputparser.py +++ b/autosolvate/utils/inputparser.py @@ -1,11 +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 parse_json_input(jsonpath:str): - with open(jsonpath, "r") as f: - data = json.load(f) - \ No newline at end of file +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 7fb131e..8076da0 100644 --- a/autosolvate/utils/tools.py +++ b/autosolvate/utils/tools.py @@ -405,15 +405,7 @@ def get_residue_name_from_pdb(file_path:str) -> str: return residue_name -# processing input dictionary -def add_missing_xyzfile_keyword(data:dict, support_input_format:Iterable[str] = ("xyz", "pdb", "mol2", "prep")) -> 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 + diff --git a/docs/tutorial_multicomponent.rst b/docs/tutorial_multicomponent.rst index fd13066..04de158 100644 --- a/docs/tutorial_multicomponent.rst +++ b/docs/tutorial_multicomponent.rst @@ -4,16 +4,6 @@ The following tutorial illustrates the basic usage of **Autosolvate Multicompone There will be one example systems: naphthalene in mixed water and acetonitrile solvent. The tutorial will be broken down into three steps: -.. note:: - - Note:: - - Note to Autosolvate Developers - - I have not tested if the download links work properly in this document because I can not add this .rst file to https://autosolvate.readthedocs.io/en/latest/. - - Please test and make sure all the download link work properly. - Prerequisites diff --git a/test_water_acn.ipynb b/test_water_acn.ipynb index 7af1668..7cb6262 100644 --- a/test_water_acn.ipynb +++ b/test_water_acn.ipynb @@ -10,11 +10,123 @@ "%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)" ] }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "usage: ipykernel_launcher.py [-h] [-f FILE] [-m MAIN] [-o OUTPUT] [-c CHARGE]\n", + " [-u SPINMULTIPLICITY] [-s SOLVENT]\n", + " [-g CHARGEMETHOD] [-b CUBESIZE] [-t CLOSENESS]\n", + " [-r] [-e GAUSSIANEXE] [-d GAUSSIANDIR]\n", + " [-a AMBERHOME]\n", + "\n", + "Add solvent box to a given solute and generate related force field parameters.\n", + "\n", + "optional arguments:\n", + " -h, --help show this help message and exit\n", + " -f FILE, --file FILE json file containing the input parameters, Required\n", + " when using multiple solvents\n", + " -m MAIN, --main MAIN solute xyz file\n", + " -o OUTPUT, --output OUTPUT\n", + " prefix of the output file names\n", + " -c CHARGE, --charge CHARGE\n", + " formal charge of solute\n", + " -u SPINMULTIPLICITY, --spinmultiplicity SPINMULTIPLICITY\n", + " spin multiplicity of solute\n", + " -s SOLVENT, --solvent SOLVENT\n", + " solvent xyz files, Will use single solvent if\n", + " provided.\n", + " -g CHARGEMETHOD, --chargemethod CHARGEMETHOD\n", + " name of charge fitting method (bcc, resp)\n", + " -b CUBESIZE, --cubesize CUBESIZE\n", + " size of solvent cube in angstroms\n", + " -t CLOSENESS, --closeness CLOSENESS\n", + " solute-solvent closeness setting. Automation is not\n", + " possible for mixed solvent\n", + " -r, --srunuse option to run inside a slurm job\n", + " -e GAUSSIANEXE, --gaussianexe GAUSSIANEXE\n", + " name of the Gaussian quantum chemistry package\n", + " executable\n", + " -d GAUSSIANDIR, --gaussiandir GAUSSIANDIR\n", + " path to the Gaussian package\n", + " -a AMBERHOME, --amberhome AMBERHOME\n", + " path to the AMBER molecular dynamics package root\n", + " directory\n", + "\n", + "suggest usage: autosolvate multicomponent -f input.json if an input file is\n", + "provided, all command line options will be ignored. If using command line as\n", + "the traditional way, it will only generate a single solute with single\n", + "solvent. This is a legacy feature, designed solely for the compatibility with\n", + "the older version. It is not recommended for further use.\n" + ] + }, + { + "ename": "SystemExit", + "evalue": "0", + "output_type": "error", + "traceback": [ + "An exception has occurred, use %tb to see the full traceback.\n", + "\u001b[0;31mSystemExit\u001b[0m\u001b[0;31m:\u001b[0m 0\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/fren5/psi4conda/envs/autosolvate/lib/python3.8/site-packages/IPython/core/interactiveshell.py:3516: UserWarning: To exit: use 'exit', 'quit', or Ctrl-D.\n", + " warn(\"To exit: use 'exit', 'quit', or Ctrl-D.\", stacklevel=1)\n" + ] + } + ], + "source": [ + "startmulticomponent([\n", + " \"-h\"\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, From 38d852dfe808e1cb607207ef9d1bebbb9347be59 Mon Sep 17 00:00:00 2001 From: fangning-ren Date: Sat, 13 Jul 2024 12:01:53 -0400 Subject: [PATCH 6/9] bug fix in multicomponent.py --- autosolvate/__main__.py | 2 +- autosolvate/multicomponent.py | 3 --- docs/tutorial_multicomponent.rst | 29 +++++++++++++---------------- 3 files changed, 14 insertions(+), 20 deletions(-) diff --git a/autosolvate/__main__.py b/autosolvate/__main__.py index 64eec34..22fba75 100644 --- a/autosolvate/__main__.py +++ b/autosolvate/__main__.py @@ -7,7 +7,7 @@ from autosolvate.autosolvate import * from autosolvate.generatetrajs import * from autosolvate.clustergen import * -# from autosolvate.FFmetalcomplex import * +from autosolvate.FFmetalcomplex import * from autosolvate.multicomponent import * ## Main function diff --git a/autosolvate/multicomponent.py b/autosolvate/multicomponent.py index 0edfa90..20631ed 100644 --- a/autosolvate/multicomponent.py +++ b/autosolvate/multicomponent.py @@ -454,7 +454,6 @@ def create_parser_multicomponent(): 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, @@ -514,8 +513,6 @@ def startmulticomponent(args): data = correct_keyword(data) check_inputs(data) - json.dump(data, open("/home/fren5/AutoSolvate-update/autosolvate.json", "w"), indent=4) - json.dump(data, open("autosolvate.json", "w"), indent=4) global WORKING_DIR WORKING_DIR = os.getcwd() startmulticomponent_fromdata(data) diff --git a/docs/tutorial_multicomponent.rst b/docs/tutorial_multicomponent.rst index 04de158..db4158e 100644 --- a/docs/tutorial_multicomponent.rst +++ b/docs/tutorial_multicomponent.rst @@ -44,28 +44,25 @@ naphthalene_neutral.xyz: acetonitrile.pdb: :: - 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 - + ATOM 1 N1 ACE 1 14.182 11.288 13.720 1.00 0.00 + ATOM 2 C2 ACE 1 13.673 12.188 13.299 1.00 0.00 + ATOM 3 C3 ACE 1 13.153 13.383 12.698 1.00 0.00 + ATOM 4 H4 ACE 1 13.342 13.429 11.678 1.00 0.00 + ATOM 5 H5 ACE 1 12.069 13.440 12.762 1.00 0.00 + ATOM 6 H6 ACE 1 13.602 14.242 13.212 1.00 0.00 + TER + END .. image:: _images/tutorial5_2.png :width: 300 water.pdb: :: - - 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 + ATOM 1 O WAT 1 0.251 -0.360 -0.046 1.00 0.00 + ATOM 2 H WAT 1 0.249 0.684 0.231 1.00 0.00 + ATOM 3 H1 WAT 1 0.586 -0.954 0.791 1.00 0.00 + TER + END .. note:: From 6154c7c1397d5f35df2d56d663f30527a28a0e5f Mon Sep 17 00:00:00 2001 From: fangning-ren Date: Sun, 14 Jul 2024 18:08:20 -0400 Subject: [PATCH 7/9] update the multicomponent tutorial --- autosolvate/tests/inputs/acetonitrile.prep | 10 +- ...builder_input2.json => ionpair_input.json} | 8 +- .../tests/inputs/mixturebuilder_input1.json | 22 - autosolvate/tests/inputs/step1_input.json | 21 + .../ionpair-acetonitrile-toluene.inpcrd | 1864 +++++ .../naphthalene-acetonitrile-water.inpcrd | 1512 ---- .../naphthalene-acetonitrile-water.pdb | 3821 --------- .../naphthalene-acetonitrile-water.prmtop | 7029 ----------------- .../acetonitrile.frcmod | 22 + .../multicomponent_tutorial/acetonitrile.prep | 23 + .../naphthalene_neutral.xyz | 20 + docs/api.rst | 21 +- docs/index.rst | 4 + docs/tutorialMulticomponent.rst | 213 + docs/tutorial_multicomponent.rst | 600 -- 15 files changed, 2186 insertions(+), 13004 deletions(-) rename autosolvate/tests/inputs/{mixturebuilder_input2.json => ionpair_input.json} (82%) delete mode 100644 autosolvate/tests/inputs/mixturebuilder_input1.json create mode 100644 autosolvate/tests/inputs/step1_input.json create mode 100644 autosolvate/tests/refs/multicomponent/ionpair-acetonitrile-toluene.inpcrd delete mode 100644 autosolvate/tests/refs/multicomponent/naphthalene-acetonitrile-water.inpcrd delete mode 100644 autosolvate/tests/refs/multicomponent/naphthalene-acetonitrile-water.pdb delete mode 100644 autosolvate/tests/refs/multicomponent/naphthalene-acetonitrile-water.prmtop create mode 100644 docs/_data/multicomponent_tutorial/acetonitrile.frcmod create mode 100644 docs/_data/multicomponent_tutorial/acetonitrile.prep create mode 100644 docs/_data/multicomponent_tutorial/naphthalene_neutral.xyz create mode 100644 docs/tutorialMulticomponent.rst delete mode 100644 docs/tutorial_multicomponent.rst 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/mixturebuilder_input2.json b/autosolvate/tests/inputs/ionpair_input.json similarity index 82% rename from autosolvate/tests/inputs/mixturebuilder_input2.json rename to autosolvate/tests/inputs/ionpair_input.json index d8d4d64..2e10622 100644 --- a/autosolvate/tests/inputs/mixturebuilder_input2.json +++ b/autosolvate/tests/inputs/ionpair_input.json @@ -1,6 +1,6 @@ { - "cube_size": 30, - "charge_method": "bcc", + "cubesize": 30, + "chargemethod": "bcc", "solute": { "xyzfile": "inputs/ionpair.pdb", "fragment_charge": { @@ -11,14 +11,14 @@ "solvents":[ { "name": "acetonitrile", - "number": 150, + "number": 175, "frcmod": "inputs/acetonitrile.frcmod", "prep": "inputs/acetonitrile.prep", "residue_name": "C3N" }, { "name": "toluene", - "number": 150, + "number": 175, "xyzfile": "inputs/toluene.pdb", "residue_name": "TOL" } diff --git a/autosolvate/tests/inputs/mixturebuilder_input1.json b/autosolvate/tests/inputs/mixturebuilder_input1.json deleted file mode 100644 index 4e3ec6c..0000000 --- a/autosolvate/tests/inputs/mixturebuilder_input1.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "cube_size": 54, - "charge_method": "bcc", - "solute": { - "xyzfile": "inputs/naphthalene_neutral.xyz", - "number": 1, - "charge": 0, - "spinmult": 1, - "name": "naphthalene", - "residue_name": "NAP" - }, - "solvents":[ - { - "name": "acetonitrile", - "number": 200 - }, - { - "name": "water", - "number": 600 - } - ] -} \ 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/refs/multicomponent/ionpair-acetonitrile-toluene.inpcrd b/autosolvate/tests/refs/multicomponent/ionpair-acetonitrile-toluene.inpcrd new file mode 100644 index 0000000..c510850 --- /dev/null +++ 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41.2960000 16.5340000 28.1700000 - 41.8260000 16.5130000 28.4920000 41.2240000 16.1770000 27.6680000 - 17.8050000 25.6860000 17.6080000 17.9880000 25.7740000 18.1940000 - 17.5720000 25.1390000 17.4350000 26.0120000 27.3230000 44.8900000 - 26.6130000 27.4730000 44.8600000 25.6040000 27.7250000 45.1270000 - 32.0000000 32.0000000 32.0000000 90.0000000 90.0000000 90.0000000 diff --git a/autosolvate/tests/refs/multicomponent/naphthalene-acetonitrile-water.pdb b/autosolvate/tests/refs/multicomponent/naphthalene-acetonitrile-water.pdb deleted file mode 100644 index a155ab0..0000000 --- a/autosolvate/tests/refs/multicomponent/naphthalene-acetonitrile-water.pdb +++ /dev/null @@ -1,3821 +0,0 @@ -CRYST1 32.000 32.000 32.000 90.00 90.00 90.00 P 1 1 -ATOM 1 C NAP 1 17.440 14.290 15.000 1.00 0.00 -ATOM 2 C1 NAP 1 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 C3N 2 15.503 18.140 19.442 1.00 0.00 -ATOM 20 C2 C3N 2 16.153 17.232 19.417 1.00 0.00 -ATOM 21 C3 C3N 2 16.879 15.996 19.464 1.00 0.00 -ATOM 22 H4 C3N 2 16.321 15.194 19.111 1.00 0.00 -ATOM 23 H5 C3N 2 17.753 16.005 18.818 1.00 0.00 -ATOM 24 H6 C3N 2 17.185 15.824 20.503 1.00 0.00 -TER -ATOM 25 N1 C3N 3 26.743 11.881 10.295 1.00 0.00 -ATOM 26 C2 C3N 3 27.283 11.060 9.764 1.00 0.00 -ATOM 27 C3 C3N 3 28.027 9.961 9.219 1.00 0.00 -ATOM 28 H4 C3N 3 27.779 9.055 9.662 1.00 0.00 -ATOM 29 H5 C3N 3 27.812 9.799 8.165 1.00 0.00 -ATOM 30 H6 C3N 3 29.094 10.176 9.352 1.00 0.00 -TER -ATOM 31 N1 C3N 4 8.263 9.336 19.291 1.00 0.00 -ATOM 32 C2 C3N 4 8.742 8.401 19.668 1.00 0.00 -ATOM 33 C3 C3N 4 9.350 7.146 20.010 1.00 0.00 -ATOM 34 H4 C3N 4 10.181 6.936 19.425 1.00 0.00 -ATOM 35 H5 C3N 4 9.740 7.139 21.025 1.00 0.00 -ATOM 36 H6 C3N 4 8.591 6.362 19.897 1.00 0.00 -TER -ATOM 37 N1 C3N 5 20.100 21.631 13.842 1.00 0.00 -ATOM 38 C2 C3N 5 19.576 22.456 13.302 1.00 0.00 -ATOM 39 C3 C3N 5 18.998 23.611 12.676 1.00 0.00 -ATOM 40 H4 C3N 5 19.702 24.179 12.166 1.00 0.00 -ATOM 41 H5 C3N 5 18.276 23.346 11.907 1.00 0.00 -ATOM 42 H6 C3N 5 18.511 24.209 13.455 1.00 0.00 -TER -ATOM 43 N1 C3N 6 9.658 20.120 2.165 1.00 0.00 -ATOM 44 C2 C3N 6 10.669 20.012 2.627 1.00 0.00 -ATOM 45 C3 C3N 6 11.962 20.022 3.249 1.00 0.00 -ATOM 46 H4 C3N 6 11.940 20.427 4.205 1.00 0.00 -ATOM 47 H5 C3N 6 12.354 19.019 3.403 1.00 0.00 -ATOM 48 H6 C3N 6 12.642 20.593 2.604 1.00 0.00 -TER -ATOM 49 N1 C3N 7 24.741 13.868 17.911 1.00 0.00 -ATOM 50 C2 C3N 7 25.279 12.947 18.241 1.00 0.00 -ATOM 51 C3 C3N 7 25.958 11.817 18.807 1.00 0.00 -ATOM 52 H4 C3N 7 25.405 11.356 19.555 1.00 0.00 -ATOM 53 H5 C3N 7 26.119 11.025 18.080 1.00 0.00 -ATOM 54 H6 C3N 7 26.922 12.165 19.200 1.00 0.00 -TER -ATOM 55 N1 C3N 8 11.442 21.797 7.464 1.00 0.00 -ATOM 56 C2 C3N 8 12.520 21.509 7.487 1.00 0.00 -ATOM 57 C3 C3N 8 13.933 21.273 7.584 1.00 0.00 -ATOM 58 H4 C3N 8 14.286 21.374 8.555 1.00 0.00 -ATOM 59 H5 C3N 8 14.201 20.254 7.316 1.00 0.00 -ATOM 60 H6 C3N 8 14.439 21.980 6.915 1.00 0.00 -TER -ATOM 61 N1 C3N 9 5.933 30.005 25.457 1.00 0.00 -ATOM 62 C2 C3N 9 5.832 29.126 26.138 1.00 0.00 -ATOM 63 C3 C3N 9 5.731 28.092 27.128 1.00 0.00 -ATOM 64 H4 C3N 9 5.044 28.321 27.872 1.00 0.00 -ATOM 65 H5 C3N 9 5.362 27.158 26.714 1.00 0.00 -ATOM 66 H6 C3N 9 6.729 27.940 27.559 1.00 0.00 -TER -ATOM 67 N1 C3N 10 21.227 17.900 19.279 1.00 0.00 -ATOM 68 C2 C3N 10 20.586 18.458 20.003 1.00 0.00 -ATOM 69 C3 C3N 10 19.876 19.162 21.033 1.00 0.00 -ATOM 70 H4 C3N 10 20.413 19.970 21.403 1.00 0.00 -ATOM 71 H5 C3N 10 18.955 19.609 20.668 1.00 0.00 -ATOM 72 H6 C3N 10 19.652 18.449 21.836 1.00 0.00 -TER -ATOM 73 N1 C3N 11 21.599 19.538 8.143 1.00 0.00 -ATOM 74 C2 C3N 11 21.329 20.543 7.737 1.00 0.00 -ATOM 75 C3 C3N 11 21.090 21.811 7.110 1.00 0.00 -ATOM 76 H4 C3N 11 20.902 21.723 6.093 1.00 0.00 -ATOM 77 H5 C3N 11 20.199 22.301 7.495 1.00 0.00 -ATOM 78 H6 C3N 11 21.969 22.445 7.286 1.00 0.00 -TER -ATOM 79 N1 C3N 12 14.671 4.977 22.208 1.00 0.00 -ATOM 80 C2 C3N 12 14.354 6.044 22.114 1.00 0.00 -ATOM 81 C3 C3N 12 14.022 7.440 22.121 1.00 0.00 -ATOM 82 H4 C3N 12 14.862 8.047 22.182 1.00 0.00 -ATOM 83 H5 C3N 12 13.542 7.756 21.198 1.00 0.00 -ATOM 84 H6 C3N 12 13.353 7.623 22.971 1.00 0.00 -TER -ATOM 85 N1 C3N 13 11.522 18.052 27.219 1.00 0.00 -ATOM 86 C2 C3N 13 11.815 19.060 26.841 1.00 0.00 -ATOM 87 C3 C3N 13 12.097 20.415 26.460 1.00 0.00 -ATOM 88 H4 C3N 13 12.406 20.997 27.263 1.00 0.00 -ATOM 89 H5 C3N 13 12.926 20.483 25.759 1.00 0.00 -ATOM 90 H6 C3N 13 11.190 20.834 26.007 1.00 0.00 -TER -ATOM 91 N1 C3N 14 25.600 21.577 16.330 1.00 0.00 -ATOM 92 C2 C3N 14 24.755 21.320 17.013 1.00 0.00 -ATOM 93 C3 C3N 14 23.762 21.025 18.006 1.00 0.00 -ATOM 94 H4 C3N 14 23.608 21.816 18.661 1.00 0.00 -ATOM 95 H5 C3N 14 22.779 20.856 17.571 1.00 0.00 -ATOM 96 H6 C3N 14 24.086 20.130 18.552 1.00 0.00 -TER -ATOM 97 N1 C3N 15 12.431 27.071 27.931 1.00 0.00 -ATOM 98 C2 C3N 15 13.136 27.623 27.264 1.00 0.00 -ATOM 99 C3 C3N 15 14.004 28.458 26.485 1.00 0.00 -ATOM 100 H4 C3N 15 14.666 29.002 27.072 1.00 0.00 -ATOM 101 H5 C3N 15 14.655 27.882 25.831 1.00 0.00 -ATOM 102 H6 C3N 15 13.378 29.132 25.887 1.00 0.00 -TER -ATOM 103 N1 C3N 16 17.312 8.622 26.068 1.00 0.00 -ATOM 104 C2 C3N 16 17.158 8.739 27.167 1.00 0.00 -ATOM 105 C3 C3N 16 17.024 8.752 28.596 1.00 0.00 -ATOM 106 H4 C3N 16 17.929 8.595 29.081 1.00 0.00 -ATOM 107 H5 C3N 16 16.695 9.718 28.972 1.00 0.00 -ATOM 108 H6 C3N 16 16.299 7.977 28.875 1.00 0.00 -TER -ATOM 109 N1 C3N 17 4.735 1.677 24.678 1.00 0.00 -ATOM 110 C2 C3N 17 4.305 2.503 24.062 1.00 0.00 -ATOM 111 C3 C3N 17 3.888 3.632 23.280 1.00 0.00 -ATOM 112 H4 C3N 17 4.510 3.802 22.466 1.00 0.00 -ATOM 113 H5 C3N 17 2.909 3.484 22.831 1.00 0.00 -ATOM 114 H6 C3N 17 3.867 4.509 23.939 1.00 0.00 -TER -ATOM 115 N1 C3N 18 21.147 3.001 10.983 1.00 0.00 -ATOM 116 C2 C3N 18 20.604 3.976 10.986 1.00 0.00 -ATOM 117 C3 C3N 18 19.803 5.163 11.079 1.00 0.00 -ATOM 118 H4 C3N 18 19.617 5.440 12.063 1.00 0.00 -ATOM 119 H5 C3N 18 20.301 6.032 10.656 1.00 0.00 -ATOM 120 H6 C3N 18 18.862 4.977 10.547 1.00 0.00 -TER -ATOM 121 N1 C3N 19 16.930 26.849 14.525 1.00 0.00 -ATOM 122 C2 C3N 19 16.265 26.061 14.097 1.00 0.00 -ATOM 123 C3 C3N 19 15.303 25.154 13.540 1.00 0.00 -ATOM 124 H4 C3N 19 14.897 25.503 12.651 1.00 0.00 -ATOM 125 H5 C3N 19 15.745 24.200 13.264 1.00 0.00 -ATOM 126 H6 C3N 19 14.515 24.997 14.288 1.00 0.00 -TER -ATOM 127 N1 C3N 20 4.179 4.884 13.678 1.00 0.00 -ATOM 128 C2 C3N 20 4.739 5.343 12.828 1.00 0.00 -ATOM 129 C3 C3N 20 5.413 6.066 11.788 1.00 0.00 -ATOM 130 H4 C3N 20 6.050 6.797 12.162 1.00 0.00 -ATOM 131 H5 C3N 20 6.069 5.430 11.199 1.00 0.00 -ATOM 132 H6 C3N 20 4.650 6.515 11.141 1.00 0.00 -TER -ATOM 133 N1 C3N 21 11.341 25.907 19.368 1.00 0.00 -ATOM 134 C2 C3N 21 12.325 25.423 19.158 1.00 0.00 -ATOM 135 C3 C3N 21 13.512 24.692 18.817 1.00 0.00 -ATOM 136 H4 C3N 21 13.584 24.507 17.797 1.00 0.00 -ATOM 137 H5 C3N 21 14.419 25.248 19.043 1.00 0.00 -ATOM 138 H6 C3N 21 13.502 23.751 19.379 1.00 0.00 -TER -ATOM 139 N1 C3N 22 22.100 10.656 27.514 1.00 0.00 -ATOM 140 C2 C3N 22 23.080 10.792 26.998 1.00 0.00 -ATOM 141 C3 C3N 22 24.379 11.060 26.448 1.00 0.00 -ATOM 142 H4 C3N 22 25.143 10.865 27.123 1.00 0.00 -ATOM 143 H5 C3N 22 24.611 10.415 25.603 1.00 0.00 -ATOM 144 H6 C3N 22 24.402 12.110 26.132 1.00 0.00 -TER -ATOM 145 N1 C3N 23 1.435 4.617 0.275 1.00 0.00 -ATOM 146 C2 C3N 23 1.346 3.813 1.043 1.00 0.00 -ATOM 147 C3 C3N 23 1.367 2.729 1.984 1.00 0.00 -ATOM 148 H4 C3N 23 2.223 2.730 2.572 1.00 0.00 -ATOM 149 H5 C3N 23 0.557 2.793 2.707 1.00 0.00 -ATOM 150 H6 C3N 23 1.289 1.791 1.420 1.00 0.00 -TER -ATOM 151 N1 C3N 24 23.673 21.199 28.150 1.00 0.00 -ATOM 152 C2 C3N 24 22.642 21.620 28.230 1.00 0.00 -ATOM 153 C3 C3N 24 21.269 22.019 28.358 1.00 0.00 -ATOM 154 H4 C3N 24 20.843 21.695 29.248 1.00 0.00 -ATOM 155 H5 C3N 24 21.155 23.099 28.395 1.00 0.00 -ATOM 156 H6 C3N 24 20.719 21.615 27.498 1.00 0.00 -TER -ATOM 157 N1 C3N 25 14.092 21.129 10.272 1.00 0.00 -ATOM 158 C2 C3N 25 13.515 21.865 9.663 1.00 0.00 -ATOM 159 C3 C3N 25 12.678 22.822 8.997 1.00 0.00 -ATOM 160 H4 C3N 25 12.532 23.682 9.561 1.00 0.00 -ATOM 161 H5 C3N 25 13.123 23.190 8.076 1.00 0.00 -ATOM 162 H6 C3N 25 11.718 22.336 8.780 1.00 0.00 -TER -ATOM 163 N1 C3N 26 23.655 18.914 12.172 1.00 0.00 -ATOM 164 C2 C3N 26 23.449 19.545 11.274 1.00 0.00 -ATOM 165 C3 C3N 26 23.218 20.476 10.207 1.00 0.00 -ATOM 166 H4 C3N 26 24.031 21.099 10.041 1.00 0.00 -ATOM 167 H5 C3N 26 23.074 19.980 9.250 1.00 0.00 -ATOM 168 H6 C3N 26 22.327 21.064 10.459 1.00 0.00 -TER -ATOM 169 N1 C3N 27 16.791 24.805 4.629 1.00 0.00 -ATOM 170 C2 C3N 27 15.817 25.330 4.781 1.00 0.00 -ATOM 171 C3 C3N 27 14.524 25.886 5.060 1.00 0.00 -ATOM 172 H4 C3N 27 14.325 25.936 6.078 1.00 0.00 -ATOM 173 H5 C3N 27 14.438 26.919 4.731 1.00 0.00 -ATOM 174 H6 C3N 27 13.774 25.268 4.551 1.00 0.00 -TER -ATOM 175 N1 C3N 28 15.384 11.343 26.859 1.00 0.00 -ATOM 176 C2 C3N 28 15.768 12.381 26.713 1.00 0.00 -ATOM 177 C3 C3N 28 16.122 13.752 26.475 1.00 0.00 -ATOM 178 H4 C3N 28 15.485 14.415 26.957 1.00 0.00 -ATOM 179 H5 C3N 28 17.102 14.000 26.874 1.00 0.00 -ATOM 180 H6 C3N 28 16.106 13.921 25.392 1.00 0.00 -TER -ATOM 181 N1 C3N 29 6.805 18.631 14.315 1.00 0.00 -ATOM 182 C2 C3N 29 7.832 18.652 14.752 1.00 0.00 -ATOM 183 C3 C3N 29 9.153 18.828 15.285 1.00 0.00 -ATOM 184 H4 C3N 29 9.191 19.567 16.014 1.00 0.00 -ATOM 185 H5 C3N 29 9.513 17.940 15.799 1.00 0.00 -ATOM 186 H6 C3N 29 9.822 19.074 14.452 1.00 0.00 -TER -ATOM 187 N1 C3N 30 1.779 22.218 27.496 1.00 0.00 -ATOM 188 C2 C3N 30 2.609 22.892 27.817 1.00 0.00 -ATOM 189 C3 C3N 30 3.686 23.802 28.084 1.00 0.00 -ATOM 190 H4 C3N 30 3.483 24.765 27.754 1.00 0.00 -ATOM 191 H5 C3N 30 3.866 23.928 29.149 1.00 0.00 -ATOM 192 H6 C3N 30 4.588 23.410 27.599 1.00 0.00 -TER -ATOM 193 N1 C3N 31 1.855 15.877 11.790 1.00 0.00 -ATOM 194 C2 C3N 31 1.671 14.994 11.132 1.00 0.00 -ATOM 195 C3 C3N 31 1.312 13.933 10.234 1.00 0.00 -ATOM 196 H4 C3N 31 1.198 14.262 9.256 1.00 0.00 -ATOM 197 H5 C3N 31 2.087 13.173 10.162 1.00 0.00 -ATOM 198 H6 C3N 31 0.381 13.482 10.600 1.00 0.00 -TER -ATOM 199 N1 C3N 32 26.828 7.147 25.004 1.00 0.00 -ATOM 200 C2 C3N 32 25.990 6.746 24.385 1.00 0.00 -ATOM 201 C3 C3N 32 25.013 6.216 23.477 1.00 0.00 -ATOM 202 H4 C3N 32 25.304 5.307 23.067 1.00 0.00 -ATOM 203 H5 C3N 32 24.072 5.986 23.970 1.00 0.00 -ATOM 204 H6 C3N 32 24.848 6.960 22.688 1.00 0.00 -TER -ATOM 205 N1 C3N 33 22.061 3.810 1.640 1.00 0.00 -ATOM 206 C2 C3N 33 22.052 4.662 2.360 1.00 0.00 -ATOM 207 C3 C3N 33 21.900 5.714 3.326 1.00 0.00 -ATOM 208 H4 C3N 33 21.644 5.355 4.266 1.00 0.00 -ATOM 209 H5 C3N 33 22.828 6.253 3.499 1.00 0.00 -ATOM 210 H6 C3N 33 21.131 6.404 2.955 1.00 0.00 -TER -ATOM 211 N1 C3N 34 9.464 11.947 19.771 1.00 0.00 -ATOM 212 C2 C3N 34 10.123 11.132 20.157 1.00 0.00 -ATOM 213 C3 C3N 34 11.069 10.193 20.688 1.00 0.00 -ATOM 214 H4 C3N 34 11.360 10.427 21.657 1.00 0.00 -ATOM 215 H5 C3N 34 10.653 9.192 20.777 1.00 0.00 -ATOM 216 H6 C3N 34 11.939 10.176 20.019 1.00 0.00 -TER -ATOM 217 N1 C3N 35 3.285 9.730 10.657 1.00 0.00 -ATOM 218 C2 C3N 35 2.428 10.085 11.278 1.00 0.00 -ATOM 219 C3 C3N 35 1.339 10.412 12.154 1.00 0.00 -ATOM 220 H4 C3N 35 1.608 10.363 13.156 1.00 0.00 -ATOM 221 H5 C3N 35 1.000 11.437 12.028 1.00 0.00 -ATOM 222 H6 C3N 35 0.516 9.718 11.942 1.00 0.00 -TER -ATOM 223 N1 C3N 36 11.047 3.029 20.704 1.00 0.00 -ATOM 224 C2 C3N 36 10.008 3.000 20.295 1.00 0.00 -ATOM 225 C3 C3N 36 8.696 3.107 19.724 1.00 0.00 -ATOM 226 H4 C3N 36 8.719 3.403 18.729 1.00 0.00 -ATOM 227 H5 C3N 36 8.178 2.152 19.697 1.00 0.00 -ATOM 228 H6 C3N 36 8.123 3.824 20.326 1.00 0.00 -TER -ATOM 229 N1 C3N 37 11.011 23.442 7.859 1.00 0.00 -ATOM 230 C2 C3N 37 11.812 23.587 7.094 1.00 0.00 -ATOM 231 C3 C3N 37 12.782 23.910 6.087 1.00 0.00 -ATOM 232 H4 C3N 37 13.280 24.799 6.286 1.00 0.00 -ATOM 233 H5 C3N 37 13.581 23.174 6.031 1.00 0.00 -ATOM 234 H6 C3N 37 12.261 23.968 5.123 1.00 0.00 -TER -ATOM 235 N1 C3N 38 18.120 9.768 26.391 1.00 0.00 -ATOM 236 C2 C3N 38 18.640 9.993 25.429 1.00 0.00 -ATOM 237 C3 C3N 38 19.383 10.154 24.212 1.00 0.00 -ATOM 238 H4 C3N 38 19.300 9.330 23.585 1.00 0.00 -ATOM 239 H5 C3N 38 19.013 10.978 23.607 1.00 0.00 -ATOM 240 H6 C3N 38 20.433 10.330 24.479 1.00 0.00 -TER -ATOM 241 N1 C3N 39 11.203 21.771 24.950 1.00 0.00 -ATOM 242 C2 C3N 39 11.994 21.575 24.188 1.00 0.00 -ATOM 243 C3 C3N 39 12.909 21.361 23.102 1.00 0.00 -ATOM 244 H4 C3N 39 12.997 22.194 22.488 1.00 0.00 -ATOM 245 H5 C3N 39 13.925 21.186 23.446 1.00 0.00 -ATOM 246 H6 C3N 39 12.555 20.495 22.529 1.00 0.00 -TER -ATOM 247 N1 C3N 40 17.358 5.270 29.751 1.00 0.00 -ATOM 248 C2 C3N 40 17.585 5.437 28.671 1.00 0.00 -ATOM 249 C3 C3N 40 17.736 5.706 27.270 1.00 0.00 -ATOM 250 H4 C3N 40 17.513 6.691 27.028 1.00 0.00 -ATOM 251 H5 C3N 40 18.762 5.584 26.933 1.00 0.00 -ATOM 252 H6 C3N 40 17.080 5.018 26.722 1.00 0.00 -TER -ATOM 253 N1 C3N 41 25.938 23.397 2.985 1.00 0.00 -ATOM 254 C2 C3N 41 26.605 23.303 3.875 1.00 0.00 -ATOM 255 C3 C3N 41 27.371 23.280 5.089 1.00 0.00 -ATOM 256 H4 C3N 41 26.793 23.041 5.918 1.00 0.00 -ATOM 257 H5 C3N 41 28.138 22.510 5.079 1.00 0.00 -ATOM 258 H6 C3N 41 27.835 24.266 5.214 1.00 0.00 -TER -ATOM 259 N1 C3N 42 10.180 16.098 24.380 1.00 0.00 -ATOM 260 C2 C3N 42 11.246 15.900 24.647 1.00 0.00 -ATOM 261 C3 C3N 42 12.576 15.670 25.135 1.00 0.00 -ATOM 262 H4 C3N 42 12.605 14.953 25.885 1.00 0.00 -ATOM 263 H5 C3N 42 13.234 15.269 24.368 1.00 0.00 -ATOM 264 H6 C3N 42 12.970 16.627 25.501 1.00 0.00 -TER -ATOM 265 N1 C3N 43 16.531 22.218 25.470 1.00 0.00 -ATOM 266 C2 C3N 43 15.612 22.656 25.012 1.00 0.00 -ATOM 267 C3 C3N 43 14.507 23.351 24.416 1.00 0.00 -ATOM 268 H4 C3N 43 14.768 23.827 23.531 1.00 0.00 -ATOM 269 H5 C3N 43 13.706 22.678 24.119 1.00 0.00 -ATOM 270 H6 C3N 43 14.131 24.077 25.147 1.00 0.00 -TER -ATOM 271 N1 C3N 44 24.641 27.990 16.589 1.00 0.00 -ATOM 272 C2 C3N 44 24.626 28.362 15.537 1.00 0.00 -ATOM 273 C3 C3N 44 24.461 28.797 14.179 1.00 0.00 -ATOM 274 H4 C3N 44 23.664 29.453 14.066 1.00 0.00 -ATOM 275 H5 C3N 44 25.316 29.365 13.820 1.00 0.00 -ATOM 276 H6 C3N 44 24.317 27.906 13.555 1.00 0.00 -TER -ATOM 277 N1 C3N 45 10.583 21.945 9.889 1.00 0.00 -ATOM 278 C2 C3N 45 10.763 21.414 10.854 1.00 0.00 -ATOM 279 C3 C3N 45 11.040 20.865 12.151 1.00 0.00 -ATOM 280 H4 C3N 45 10.545 21.372 12.910 1.00 0.00 -ATOM 281 H5 C3N 45 10.686 19.842 12.251 1.00 0.00 -ATOM 282 H6 C3N 45 12.125 20.901 12.308 1.00 0.00 -TER -ATOM 283 N1 C3N 46 20.283 5.771 4.008 1.00 0.00 -ATOM 284 C2 C3N 46 20.015 4.847 4.573 1.00 0.00 -ATOM 285 C3 C3N 46 19.791 3.685 5.386 1.00 0.00 -ATOM 286 H4 C3N 46 19.743 3.912 6.398 1.00 0.00 -ATOM 287 H5 C3N 46 18.831 3.216 5.181 1.00 0.00 -ATOM 288 H6 C3N 46 20.603 2.974 5.189 1.00 0.00 -TER -ATOM 289 N1 C3N 47 3.371 19.854 17.825 1.00 0.00 -ATOM 290 C2 C3N 47 2.675 20.558 17.307 1.00 0.00 -ATOM 291 C3 C3N 47 1.903 21.546 16.609 1.00 0.00 -ATOM 292 H4 C3N 47 2.252 21.715 15.646 1.00 0.00 -ATOM 293 H5 C3N 47 0.872 21.234 16.458 1.00 0.00 -ATOM 294 H6 C3N 47 1.930 22.472 17.197 1.00 0.00 -TER -ATOM 295 N1 C3N 48 16.852 15.776 25.701 1.00 0.00 -ATOM 296 C2 C3N 48 16.682 15.694 26.801 1.00 0.00 -ATOM 297 C3 C3N 48 16.614 15.587 28.231 1.00 0.00 -ATOM 298 H4 C3N 48 17.159 16.329 28.711 1.00 0.00 -ATOM 299 H5 C3N 48 15.604 15.724 28.609 1.00 0.00 -ATOM 300 H6 C3N 48 16.985 14.593 28.512 1.00 0.00 -TER -ATOM 301 N1 C3N 49 11.019 4.754 3.332 1.00 0.00 -ATOM 302 C2 C3N 49 11.937 4.262 3.734 1.00 0.00 -ATOM 303 C3 C3N 49 13.163 3.768 4.292 1.00 0.00 -ATOM 304 H4 C3N 49 13.295 4.059 5.281 1.00 0.00 -ATOM 305 H5 C3N 49 13.189 2.682 4.338 1.00 0.00 -ATOM 306 H6 C3N 49 13.989 4.135 3.670 1.00 0.00 -TER -ATOM 307 N1 C3N 50 15.485 0.390 11.458 1.00 0.00 -ATOM 308 C2 C3N 50 16.107 1.097 12.057 1.00 0.00 -ATOM 309 C3 C3N 50 16.777 2.054 12.890 1.00 0.00 -ATOM 310 H4 C3N 50 16.536 1.944 13.894 1.00 0.00 -ATOM 311 H5 C3N 50 17.858 1.935 12.871 1.00 0.00 -ATOM 312 H6 C3N 50 16.506 3.057 12.537 1.00 0.00 -TER -ATOM 313 N1 C3N 51 11.621 18.616 25.282 1.00 0.00 -ATOM 314 C2 C3N 51 10.822 19.238 25.754 1.00 0.00 -ATOM 315 C3 C3N 51 9.739 19.907 26.415 1.00 0.00 -ATOM 316 H4 C3N 51 9.686 19.675 27.426 1.00 0.00 -ATOM 317 H5 C3N 51 9.853 20.989 26.404 1.00 0.00 -ATOM 318 H6 C3N 51 8.808 19.626 25.906 1.00 0.00 -TER -ATOM 319 N1 C3N 52 3.608 14.891 4.468 1.00 0.00 -ATOM 320 C2 C3N 52 4.022 15.844 4.059 1.00 0.00 -ATOM 321 C3 C3N 52 4.662 16.984 3.467 1.00 0.00 -ATOM 322 H4 C3N 52 4.764 16.892 2.438 1.00 0.00 -ATOM 323 H5 C3N 52 4.079 17.894 3.588 1.00 0.00 -ATOM 324 H6 C3N 52 5.643 17.105 3.942 1.00 0.00 -TER -ATOM 325 N1 C3N 53 14.186 1.272 20.691 1.00 0.00 -ATOM 326 C2 C3N 53 15.137 1.368 20.114 1.00 0.00 -ATOM 327 C3 C3N 53 16.319 1.364 19.299 1.00 0.00 -ATOM 328 H4 C3N 53 16.101 1.323 18.285 1.00 0.00 -ATOM 329 H5 C3N 53 16.895 2.280 19.403 1.00 0.00 -ATOM 330 H6 C3N 53 16.931 0.504 19.597 1.00 0.00 -TER -ATOM 331 N1 C3N 54 11.036 16.126 8.021 1.00 0.00 -ATOM 332 C2 C3N 54 11.534 16.796 7.279 1.00 0.00 -ATOM 333 C3 C3N 54 12.073 17.606 6.225 1.00 0.00 -ATOM 334 H4 C3N 54 11.352 18.198 5.771 1.00 0.00 -ATOM 335 H5 C3N 54 12.805 18.323 6.588 1.00 0.00 -ATOM 336 H6 C3N 54 12.540 16.937 5.491 1.00 0.00 -TER -ATOM 337 N1 C3N 55 19.500 29.494 21.350 1.00 0.00 -ATOM 338 C2 C3N 55 18.497 29.183 21.731 1.00 0.00 -ATOM 339 C3 C3N 55 17.207 28.914 22.299 1.00 0.00 -ATOM 340 H4 C3N 55 16.534 29.688 22.139 1.00 0.00 -ATOM 341 H5 C3N 55 16.725 28.054 21.841 1.00 0.00 -ATOM 342 H6 C3N 55 17.342 28.737 23.373 1.00 0.00 -TER -ATOM 343 N1 C3N 56 11.858 13.305 23.386 1.00 0.00 -ATOM 344 C2 C3N 56 12.676 13.967 23.014 1.00 0.00 -ATOM 345 C3 C3N 56 13.622 14.926 22.517 1.00 0.00 -ATOM 346 H4 C3N 56 13.604 15.816 23.052 1.00 0.00 -ATOM 347 H5 C3N 56 14.649 14.585 22.620 1.00 0.00 -ATOM 348 H6 C3N 56 13.395 15.107 21.459 1.00 0.00 -TER -ATOM 349 N1 C3N 57 5.625 8.938 0.130 1.00 0.00 -ATOM 350 C2 C3N 57 5.092 8.817 1.103 1.00 0.00 -ATOM 351 C3 C3N 57 4.302 8.756 2.300 1.00 0.00 -ATOM 352 H4 C3N 57 3.316 8.488 2.112 1.00 0.00 -ATOM 353 H5 C3N 57 4.650 7.988 2.987 1.00 0.00 -ATOM 354 H6 C3N 57 4.348 9.739 2.785 1.00 0.00 -TER -ATOM 355 N1 C3N 58 27.325 18.105 10.500 1.00 0.00 -ATOM 356 C2 C3N 58 26.623 17.328 10.888 1.00 0.00 -ATOM 357 C3 C3N 58 25.837 16.278 11.471 1.00 0.00 -ATOM 358 H4 C3N 58 25.857 16.297 12.509 1.00 0.00 -ATOM 359 H5 C3N 58 24.780 16.371 11.232 1.00 0.00 -ATOM 360 H6 C3N 58 26.221 15.321 11.096 1.00 0.00 -TER -ATOM 361 N1 C3N 59 18.090 20.218 3.356 1.00 0.00 -ATOM 362 C2 C3N 59 17.714 19.168 3.413 1.00 0.00 -ATOM 363 C3 C3N 59 17.377 17.775 3.491 1.00 0.00 -ATOM 364 H4 C3N 59 17.819 17.305 4.305 1.00 0.00 -ATOM 365 H5 C3N 59 16.313 17.616 3.648 1.00 0.00 -ATOM 366 H6 C3N 59 17.691 17.300 2.554 1.00 0.00 -TER -ATOM 367 N1 C3N 60 15.178 30.000 9.590 1.00 0.00 -ATOM 368 C2 C3N 60 14.755 29.270 8.859 1.00 0.00 -ATOM 369 C3 C3N 60 14.354 28.303 7.877 1.00 0.00 -ATOM 370 H4 C3N 60 14.825 27.387 8.007 1.00 0.00 -ATOM 371 H5 C3N 60 13.296 28.061 7.944 1.00 0.00 -ATOM 372 H6 C3N 60 14.580 28.716 6.886 1.00 0.00 -TER -ATOM 373 N1 C3N 61 13.275 25.022 27.141 1.00 0.00 -ATOM 374 C2 C3N 61 13.862 24.090 27.323 1.00 0.00 -ATOM 375 C3 C3N 61 14.611 22.927 27.704 1.00 0.00 -ATOM 376 H4 C3N 61 14.116 22.351 28.412 1.00 0.00 -ATOM 377 H5 C3N 61 14.761 22.241 26.874 1.00 0.00 -ATOM 378 H6 C3N 61 15.581 23.262 28.091 1.00 0.00 -TER -ATOM 379 N1 C3N 62 21.808 22.764 13.673 1.00 0.00 -ATOM 380 C2 C3N 62 22.234 22.389 14.635 1.00 0.00 -ATOM 381 C3 C3N 62 22.797 22.053 15.911 1.00 0.00 -ATOM 382 H4 C3N 62 22.287 22.496 16.699 1.00 0.00 -ATOM 383 H5 C3N 62 22.729 20.989 16.126 1.00 0.00 -ATOM 384 H6 C3N 62 23.849 22.366 15.908 1.00 0.00 -TER -ATOM 385 N1 C3N 63 13.888 10.456 14.816 1.00 0.00 -ATOM 386 C2 C3N 63 13.418 9.481 14.543 1.00 0.00 -ATOM 387 C3 C3N 63 12.743 8.302 14.081 1.00 0.00 -ATOM 388 H4 C3N 63 12.906 8.122 13.071 1.00 0.00 -ATOM 389 H5 C3N 63 13.107 7.400 14.566 1.00 0.00 -ATOM 390 H6 C3N 63 11.671 8.426 14.282 1.00 0.00 -TER -ATOM 391 N1 C3N 64 27.127 12.752 2.025 1.00 0.00 -ATOM 392 C2 C3N 64 27.261 13.034 3.097 1.00 0.00 -ATOM 393 C3 C3N 64 27.286 13.434 4.475 1.00 0.00 -ATOM 394 H4 C3N 64 26.566 12.947 5.043 1.00 0.00 -ATOM 395 H5 C3N 64 28.221 13.172 4.965 1.00 0.00 -ATOM 396 H6 C3N 64 27.137 14.520 4.514 1.00 0.00 -TER -ATOM 397 N1 C3N 65 21.160 4.595 17.519 1.00 0.00 -ATOM 398 C2 C3N 65 22.163 4.159 17.738 1.00 0.00 -ATOM 399 C3 C3N 65 23.511 3.704 17.929 1.00 0.00 -ATOM 400 H4 C3N 65 24.143 4.461 18.255 1.00 0.00 -ATOM 401 H5 C3N 65 23.587 2.951 18.710 1.00 0.00 -ATOM 402 H6 C3N 65 23.866 3.290 16.977 1.00 0.00 -TER -ATOM 403 N1 C3N 66 25.144 12.585 0.740 1.00 0.00 -ATOM 404 C2 C3N 66 26.097 13.157 0.838 1.00 0.00 -ATOM 405 C3 C3N 66 27.342 13.870 0.815 1.00 0.00 -ATOM 406 H4 C3N 66 27.353 14.628 0.105 1.00 0.00 -ATOM 407 H5 C3N 66 27.539 14.389 1.750 1.00 0.00 -ATOM 408 H6 C3N 66 28.142 13.145 0.617 1.00 0.00 -TER -ATOM 409 N1 C3N 67 17.601 8.061 6.953 1.00 0.00 -ATOM 410 C2 C3N 67 18.342 7.319 6.569 1.00 0.00 -ATOM 411 C3 C3N 67 19.186 6.321 5.977 1.00 0.00 -ATOM 412 H4 C3N 67 19.270 6.431 4.948 1.00 0.00 -ATOM 413 H5 C3N 67 20.214 6.388 6.327 1.00 0.00 -ATOM 414 H6 C3N 67 18.772 5.336 6.227 1.00 0.00 -TER -ATOM 415 N1 C3N 68 14.025 26.155 26.490 1.00 0.00 -ATOM 416 C2 C3N 68 14.666 25.815 25.642 1.00 0.00 -ATOM 417 C3 C3N 68 15.375 25.291 24.509 1.00 0.00 -ATOM 418 H4 C3N 68 14.850 25.411 23.622 1.00 0.00 -ATOM 419 H5 C3N 68 16.311 25.815 24.328 1.00 0.00 -ATOM 420 H6 C3N 68 15.574 24.229 24.698 1.00 0.00 -TER -ATOM 421 N1 C3N 69 9.762 17.732 26.001 1.00 0.00 -ATOM 422 C2 C3N 69 8.836 18.217 25.609 1.00 0.00 -ATOM 423 C3 C3N 69 7.618 18.711 25.034 1.00 0.00 -ATOM 424 H4 C3N 69 6.804 18.102 25.246 1.00 0.00 -ATOM 425 H5 C3N 69 7.329 19.677 25.442 1.00 0.00 -ATOM 426 H6 C3N 69 7.765 18.794 23.950 1.00 0.00 -TER -ATOM 427 N1 C3N 70 7.971 13.772 13.255 1.00 0.00 -ATOM 428 C2 C3N 70 7.730 12.694 13.420 1.00 0.00 -ATOM 429 C3 C3N 70 7.431 11.338 13.781 1.00 0.00 -ATOM 430 H4 C3N 70 6.640 11.270 14.450 1.00 0.00 -ATOM 431 H5 C3N 70 7.100 10.747 12.931 1.00 0.00 -ATOM 432 H6 C3N 70 8.338 10.896 14.211 1.00 0.00 -TER -ATOM 433 N1 C3N 71 7.894 8.571 5.628 1.00 0.00 -ATOM 434 C2 C3N 71 7.546 8.055 4.702 1.00 0.00 -ATOM 435 C3 C3N 71 6.982 7.486 3.511 1.00 0.00 -ATOM 436 H4 C3N 71 6.802 8.198 2.777 1.00 0.00 -ATOM 437 H5 C3N 71 7.656 6.783 3.029 1.00 0.00 -ATOM 438 H6 C3N 71 6.050 6.977 3.790 1.00 0.00 -TER -ATOM 439 N1 C3N 72 14.128 20.859 1.118 1.00 0.00 -ATOM 440 C2 C3N 72 15.062 21.350 1.484 1.00 0.00 -ATOM 441 C3 C3N 72 16.329 21.928 1.829 1.00 0.00 -ATOM 442 H4 C3N 72 16.708 22.533 1.074 1.00 0.00 -ATOM 443 H5 C3N 72 16.260 22.596 2.684 1.00 0.00 -ATOM 444 H6 C3N 72 17.024 21.109 2.052 1.00 0.00 -TER -ATOM 445 N1 C3N 73 26.784 10.269 4.927 1.00 0.00 -ATOM 446 C2 C3N 73 27.662 9.720 4.511 1.00 0.00 -ATOM 447 C3 C3N 73 28.691 8.916 3.915 1.00 0.00 -ATOM 448 H4 C3N 73 28.552 8.786 2.894 1.00 0.00 -ATOM 449 H5 C3N 73 29.672 9.382 3.984 1.00 0.00 -ATOM 450 H6 C3N 73 28.702 7.947 4.429 1.00 0.00 -TER -ATOM 451 N1 C3N 74 20.499 27.179 23.386 1.00 0.00 -ATOM 452 C2 C3N 74 19.457 26.778 23.389 1.00 0.00 -ATOM 453 C3 C3N 74 18.118 26.283 23.242 1.00 0.00 -ATOM 454 H4 C3N 74 18.056 25.502 22.560 1.00 0.00 -ATOM 455 H5 C3N 74 17.733 25.852 24.163 1.00 0.00 -ATOM 456 H6 C3N 74 17.481 27.119 22.928 1.00 0.00 -TER -ATOM 457 N1 C3N 75 3.842 17.908 21.654 1.00 0.00 -ATOM 458 C2 C3N 75 3.096 17.844 20.826 1.00 0.00 -ATOM 459 C3 C3N 75 2.245 17.819 19.671 1.00 0.00 -ATOM 460 H4 C3N 75 2.667 17.299 18.878 1.00 0.00 -ATOM 461 H5 C3N 75 1.312 17.292 19.856 1.00 0.00 -ATOM 462 H6 C3N 75 2.035 18.857 19.384 1.00 0.00 -TER -ATOM 463 N1 C3N 76 17.297 1.655 11.135 1.00 0.00 -ATOM 464 C2 C3N 76 16.325 2.201 11.200 1.00 0.00 -ATOM 465 C3 C3N 76 15.158 3.030 11.298 1.00 0.00 -ATOM 466 H4 C3N 76 15.162 3.805 10.608 1.00 0.00 -ATOM 467 H5 C3N 76 14.244 2.486 11.070 1.00 0.00 -ATOM 468 H6 C3N 76 15.110 3.425 12.321 1.00 0.00 -TER -ATOM 469 N1 C3N 77 25.990 26.793 23.169 1.00 0.00 -ATOM 470 C2 C3N 77 26.539 27.490 23.846 1.00 0.00 -ATOM 471 C3 C3N 77 27.363 28.373 24.622 1.00 0.00 -ATOM 472 H4 C3N 77 27.745 29.157 24.059 1.00 0.00 -ATOM 473 H5 C3N 77 26.806 28.870 25.412 1.00 0.00 -ATOM 474 H6 C3N 77 28.177 27.779 25.057 1.00 0.00 -TER -ATOM 475 N1 C3N 78 24.180 7.014 9.500 1.00 0.00 -ATOM 476 C2 C3N 78 23.560 6.512 10.280 1.00 0.00 -ATOM 477 C3 C3N 78 22.641 5.898 11.196 1.00 0.00 -ATOM 478 H4 C3N 78 22.051 5.175 10.741 1.00 0.00 -ATOM 479 H5 C3N 78 23.149 5.355 11.989 1.00 0.00 -ATOM 480 H6 C3N 78 22.016 6.689 11.628 1.00 0.00 -TER -ATOM 481 N1 C3N 79 13.146 28.367 14.834 1.00 0.00 -ATOM 482 C2 C3N 79 13.031 27.687 13.957 1.00 0.00 -ATOM 483 C3 C3N 79 12.732 26.835 12.840 1.00 0.00 -ATOM 484 H4 C3N 79 12.166 27.316 12.115 1.00 0.00 -ATOM 485 H5 C3N 79 13.627 26.526 12.306 1.00 0.00 -ATOM 486 H6 C3N 79 12.202 25.953 13.221 1.00 0.00 -TER -ATOM 487 N1 C3N 80 12.059 14.343 7.271 1.00 0.00 -ATOM 488 C2 C3N 80 12.181 14.594 6.190 1.00 0.00 -ATOM 489 C3 C3N 80 12.214 14.833 4.776 1.00 0.00 -ATOM 490 H4 C3N 80 11.317 15.214 4.417 1.00 0.00 -ATOM 491 H5 C3N 80 12.944 15.591 4.501 1.00 0.00 -ATOM 492 H6 C3N 80 12.457 13.886 4.279 1.00 0.00 -TER -ATOM 493 N1 C3N 81 10.046 26.872 4.626 1.00 0.00 -ATOM 494 C2 C3N 81 10.731 26.654 3.772 1.00 0.00 -ATOM 495 C3 C3N 81 11.695 26.294 2.772 1.00 0.00 -ATOM 496 H4 C3N 81 11.833 25.267 2.705 1.00 0.00 -ATOM 497 H5 C3N 81 11.378 26.577 1.771 1.00 0.00 -ATOM 498 H6 C3N 81 12.640 26.794 3.018 1.00 0.00 -TER -ATOM 499 N1 C3N 82 18.192 6.575 13.750 1.00 0.00 -ATOM 500 C2 C3N 82 19.279 6.627 14.001 1.00 0.00 -ATOM 501 C3 C3N 82 20.701 6.628 14.190 1.00 0.00 -ATOM 502 H4 C3N 82 21.205 7.086 13.406 1.00 0.00 -ATOM 503 H5 C3N 82 21.002 7.204 15.062 1.00 0.00 -ATOM 504 H6 C3N 82 21.027 5.586 14.301 1.00 0.00 -TER -ATOM 505 N1 C3N 83 22.701 21.870 3.641 1.00 0.00 -ATOM 506 C2 C3N 83 21.873 22.519 4.017 1.00 0.00 -ATOM 507 C3 C3N 83 20.749 23.227 4.560 1.00 0.00 -ATOM 508 H4 C3N 83 20.632 23.064 5.579 1.00 0.00 -ATOM 509 H5 C3N 83 20.863 24.305 4.483 1.00 0.00 -ATOM 510 H6 C3N 83 19.853 22.907 4.013 1.00 0.00 -TER -ATOM 511 N1 C3N 84 7.691 23.407 12.677 1.00 0.00 -ATOM 512 C2 C3N 84 8.591 23.862 12.197 1.00 0.00 -ATOM 513 C3 C3N 84 9.778 24.309 11.527 1.00 0.00 -ATOM 514 H4 C3N 84 9.780 24.065 10.517 1.00 0.00 -ATOM 515 H5 C3N 84 9.872 25.392 11.530 1.00 0.00 -ATOM 516 H6 C3N 84 10.641 23.859 12.033 1.00 0.00 -TER -ATOM 517 N1 C3N 85 26.576 15.567 17.542 1.00 0.00 -ATOM 518 C2 C3N 85 27.445 15.665 16.847 1.00 0.00 -ATOM 519 C3 C3N 85 28.473 15.878 15.868 1.00 0.00 -ATOM 520 H4 C3N 85 28.650 16.886 15.692 1.00 0.00 -ATOM 521 H5 C3N 85 29.439 15.500 16.194 1.00 0.00 -ATOM 522 H6 C3N 85 28.167 15.374 14.943 1.00 0.00 -TER -ATOM 523 N1 C3N 86 9.831 7.941 12.793 1.00 0.00 -ATOM 524 C2 C3N 86 8.826 7.622 13.158 1.00 0.00 -ATOM 525 C3 C3N 86 7.492 7.202 13.482 1.00 0.00 -ATOM 526 H4 C3N 86 7.233 6.310 13.018 1.00 0.00 -ATOM 527 H5 C3N 86 7.372 6.987 14.541 1.00 0.00 -ATOM 528 H6 C3N 86 6.804 8.004 13.185 1.00 0.00 -TER -ATOM 529 N1 C3N 87 5.190 24.099 2.307 1.00 0.00 -ATOM 530 C2 C3N 87 5.812 23.173 2.333 1.00 0.00 -ATOM 531 C3 C3N 87 6.494 21.911 2.300 1.00 0.00 -ATOM 532 H4 C3N 87 6.525 21.501 1.347 1.00 0.00 -ATOM 533 H5 C3N 87 7.542 22.000 2.576 1.00 0.00 -ATOM 534 H6 C3N 87 5.983 21.233 2.995 1.00 0.00 -TER -ATOM 535 N1 C3N 88 16.045 13.261 5.862 1.00 0.00 -ATOM 536 C2 C3N 88 16.399 14.095 5.209 1.00 0.00 -ATOM 537 C3 C3N 88 16.932 15.062 4.292 1.00 0.00 -ATOM 538 H4 C3N 88 16.755 14.809 3.301 1.00 0.00 -ATOM 539 H5 C3N 88 16.461 16.036 4.398 1.00 0.00 -ATOM 540 H6 C3N 88 18.010 15.147 4.482 1.00 0.00 -TER -ATOM 541 N1 C3N 89 5.833 11.349 13.149 1.00 0.00 -ATOM 542 C2 C3N 89 4.926 11.109 13.755 1.00 0.00 -ATOM 543 C3 C3N 89 3.855 10.735 14.633 1.00 0.00 -ATOM 544 H4 C3N 89 3.995 11.083 15.601 1.00 0.00 -ATOM 545 H5 C3N 89 2.905 11.175 14.337 1.00 0.00 -ATOM 546 H6 C3N 89 3.777 9.641 14.624 1.00 0.00 -TER -ATOM 547 N1 C3N 90 13.431 3.752 29.501 1.00 0.00 -ATOM 548 C2 C3N 90 14.169 4.172 28.777 1.00 0.00 -ATOM 549 C3 C3N 90 15.062 4.614 27.743 1.00 0.00 -ATOM 550 H4 C3N 90 14.559 4.905 26.882 1.00 0.00 -ATOM 551 H5 C3N 90 15.617 5.504 28.030 1.00 0.00 -ATOM 552 H6 C3N 90 15.758 3.795 27.525 1.00 0.00 -TER -ATOM 553 N1 C3N 91 0.369 25.561 24.461 1.00 0.00 -ATOM 554 C2 C3N 91 1.251 24.954 24.146 1.00 0.00 -ATOM 555 C3 C3N 91 2.287 24.078 23.676 1.00 0.00 -ATOM 556 H4 C3N 91 2.229 23.908 22.654 1.00 0.00 -ATOM 557 H5 C3N 91 3.279 24.502 23.811 1.00 0.00 -ATOM 558 H6 C3N 91 2.207 23.134 24.229 1.00 0.00 -TER -ATOM 559 N1 C3N 92 27.469 20.433 9.110 1.00 0.00 -ATOM 560 C2 C3N 92 28.029 21.374 8.891 1.00 0.00 -ATOM 561 C3 C3N 92 28.679 22.643 8.730 1.00 0.00 -ATOM 562 H4 C3N 92 29.167 22.952 9.593 1.00 0.00 -ATOM 563 H5 C3N 92 29.470 22.611 7.984 1.00 0.00 -ATOM 564 H6 C3N 92 27.918 23.376 8.434 1.00 0.00 -TER -ATOM 565 N1 C3N 93 15.665 13.129 0.673 1.00 0.00 -ATOM 566 C2 C3N 93 15.479 13.080 1.773 1.00 0.00 -ATOM 567 C3 C3N 93 15.381 13.071 3.205 1.00 0.00 -ATOM 568 H4 C3N 93 15.605 13.995 3.624 1.00 0.00 -ATOM 569 H5 C3N 93 14.370 12.870 3.549 1.00 0.00 -ATOM 570 H6 C3N 93 16.064 12.301 3.585 1.00 0.00 -TER -ATOM 571 N1 C3N 94 16.818 15.072 13.775 1.00 0.00 -ATOM 572 C2 C3N 94 17.623 14.723 13.085 1.00 0.00 -ATOM 573 C3 C3N 94 18.707 14.187 12.312 1.00 0.00 -ATOM 574 H4 C3N 94 18.703 13.148 12.289 1.00 0.00 -ATOM 575 H5 C3N 94 18.646 14.468 11.264 1.00 0.00 -ATOM 576 H6 C3N 94 19.645 14.558 12.743 1.00 0.00 -TER -ATOM 577 N1 C3N 95 23.824 6.073 27.318 1.00 0.00 -ATOM 578 C2 C3N 95 23.092 6.396 28.097 1.00 0.00 -ATOM 579 C3 C3N 95 22.191 6.954 29.065 1.00 0.00 -ATOM 580 H4 C3N 95 21.551 7.659 28.651 1.00 0.00 -ATOM 581 H5 C3N 95 21.519 6.208 29.482 1.00 0.00 -ATOM 582 H6 C3N 95 22.792 7.403 29.865 1.00 0.00 -TER -ATOM 583 N1 C3N 96 6.469 13.323 25.202 1.00 0.00 -ATOM 584 C2 C3N 96 6.300 12.358 25.739 1.00 0.00 -ATOM 585 C3 C3N 96 6.155 11.181 26.547 1.00 0.00 -ATOM 586 H4 C3N 96 5.697 11.380 27.458 1.00 0.00 -ATOM 587 H5 C3N 96 5.503 10.442 26.087 1.00 0.00 -ATOM 588 H6 C3N 96 7.153 10.753 26.703 1.00 0.00 -TER -ATOM 589 N1 C3N 97 2.692 -0.001 11.385 1.00 0.00 -ATOM 590 C2 C3N 97 2.258 0.988 11.670 1.00 0.00 -ATOM 591 C3 C3N 97 1.584 2.180 12.098 1.00 0.00 -ATOM 592 H4 C3N 97 1.375 2.174 13.115 1.00 0.00 -ATOM 593 H5 C3N 97 2.195 3.070 11.966 1.00 0.00 -ATOM 594 H6 C3N 97 0.660 2.274 11.515 1.00 0.00 -TER -ATOM 595 N1 C3N 98 19.107 2.694 7.134 1.00 0.00 -ATOM 596 C2 C3N 98 20.034 2.330 6.631 1.00 0.00 -ATOM 597 C3 C3N 98 21.302 1.905 6.110 1.00 0.00 -ATOM 598 H4 C3N 98 21.793 1.247 6.746 1.00 0.00 -ATOM 599 H5 C3N 98 21.201 1.342 5.185 1.00 0.00 -ATOM 600 H6 C3N 98 21.912 2.800 5.936 1.00 0.00 -TER -ATOM 601 N1 C3N 99 19.488 12.098 18.739 1.00 0.00 -ATOM 602 C2 C3N 99 18.672 12.584 19.327 1.00 0.00 -ATOM 603 C3 C3N 99 17.657 13.110 20.195 1.00 0.00 -ATOM 604 H4 C3N 99 18.036 13.402 21.117 1.00 0.00 -ATOM 605 H5 C3N 99 17.209 14.020 19.801 1.00 0.00 -ATOM 606 H6 C3N 99 16.887 12.339 20.320 1.00 0.00 -TER -ATOM 607 N1 C3N 100 21.058 15.315 18.291 1.00 0.00 -ATOM 608 C2 C3N 100 21.086 15.800 19.295 1.00 0.00 -ATOM 609 C3 C3N 100 20.979 16.374 20.607 1.00 0.00 -ATOM 610 H4 C3N 100 20.704 15.676 21.324 1.00 0.00 -ATOM 611 H5 C3N 100 21.931 16.756 20.969 1.00 0.00 -ATOM 612 H6 C3N 100 20.245 17.188 20.560 1.00 0.00 -TER -ATOM 613 N1 C3N 101 18.588 26.328 11.569 1.00 0.00 -ATOM 614 C2 C3N 101 18.141 25.478 11.000 1.00 0.00 -ATOM 615 C3 C3N 101 17.647 24.433 10.149 1.00 0.00 -ATOM 616 H4 C3N 101 18.411 23.893 9.698 1.00 0.00 -ATOM 617 H5 C3N 101 17.089 23.680 10.700 1.00 0.00 -ATOM 618 H6 C3N 101 17.002 24.894 9.390 1.00 0.00 -TER -ATOM 619 N1 C3N 102 1.740 7.017 22.793 1.00 0.00 -ATOM 620 C2 C3N 102 2.485 7.353 23.554 1.00 0.00 -ATOM 621 C3 C3N 102 3.330 7.866 24.594 1.00 0.00 -ATOM 622 H4 C3N 102 2.944 7.692 25.542 1.00 0.00 -ATOM 623 H5 C3N 102 4.301 7.376 24.618 1.00 0.00 -ATOM 624 H6 C3N 102 3.461 8.942 24.423 1.00 0.00 -TER -ATOM 625 N1 C3N 103 2.285 12.345 8.970 1.00 0.00 -ATOM 626 C2 C3N 103 1.878 11.318 9.134 1.00 0.00 -ATOM 627 C3 C3N 103 1.459 9.984 9.456 1.00 0.00 -ATOM 628 H4 C3N 103 1.225 9.873 10.461 1.00 0.00 -ATOM 629 H5 C3N 103 0.540 9.704 8.945 1.00 0.00 -ATOM 630 H6 C3N 103 2.267 9.298 9.171 1.00 0.00 -TER -ATOM 631 N1 C3N 104 5.263 22.963 0.747 1.00 0.00 -ATOM 632 C2 C3N 104 5.194 21.854 0.857 1.00 0.00 -ATOM 633 C3 C3N 104 5.097 20.452 1.149 1.00 0.00 -ATOM 634 H4 C3N 104 4.265 20.224 1.726 1.00 0.00 -ATOM 635 H5 C3N 104 4.962 19.852 0.252 1.00 0.00 -ATOM 636 H6 C3N 104 6.018 20.151 1.663 1.00 0.00 -TER -ATOM 637 N1 C3N 105 18.963 8.831 10.787 1.00 0.00 -ATOM 638 C2 C3N 105 19.453 8.160 10.041 1.00 0.00 -ATOM 639 C3 C3N 105 19.990 7.358 8.980 1.00 0.00 -ATOM 640 H4 C3N 105 20.310 7.929 8.174 1.00 0.00 -ATOM 641 H5 C3N 105 20.882 6.815 9.282 1.00 0.00 -ATOM 642 H6 C3N 105 19.212 6.650 8.666 1.00 0.00 -TER -ATOM 643 N1 C3N 106 18.748 11.307 26.825 1.00 0.00 -ATOM 644 C2 C3N 106 19.557 10.547 26.706 1.00 0.00 -ATOM 645 C3 C3N 106 20.486 9.465 26.545 1.00 0.00 -ATOM 646 H4 C3N 106 20.288 8.894 25.700 1.00 0.00 -ATOM 647 H5 C3N 106 21.504 9.815 26.386 1.00 0.00 -ATOM 648 H6 C3N 106 20.442 8.845 27.448 1.00 0.00 -TER -ATOM 649 N1 C3N 107 2.895 20.914 23.847 1.00 0.00 -ATOM 650 C2 C3N 107 3.681 21.682 24.039 1.00 0.00 -ATOM 651 C3 C3N 107 4.730 22.657 24.140 1.00 0.00 -ATOM 652 H4 C3N 107 4.626 23.424 23.447 1.00 0.00 -ATOM 653 H5 C3N 107 4.725 23.171 25.097 1.00 0.00 -ATOM 654 H6 C3N 107 5.687 22.139 24.000 1.00 0.00 -TER -ATOM 655 N1 C3N 108 22.584 17.427 29.998 1.00 0.00 -ATOM 656 C2 C3N 108 21.634 17.629 29.448 1.00 0.00 -ATOM 657 C3 C3N 108 20.350 17.779 28.824 1.00 0.00 -ATOM 658 H4 C3N 108 19.590 17.936 29.513 1.00 0.00 -ATOM 659 H5 C3N 108 20.302 18.656 28.182 1.00 0.00 -ATOM 660 H6 C3N 108 20.155 16.875 28.233 1.00 0.00 -TER -ATOM 661 N1 C3N 109 3.219 16.561 10.234 1.00 0.00 -ATOM 662 C2 C3N 109 3.912 16.102 9.489 1.00 0.00 -ATOM 663 C3 C3N 109 4.763 15.625 8.436 1.00 0.00 -ATOM 664 H4 C3N 109 5.420 16.354 8.096 1.00 0.00 -ATOM 665 H5 C3N 109 5.418 14.822 8.767 1.00 0.00 -ATOM 666 H6 C3N 109 4.123 15.271 7.619 1.00 0.00 -TER -ATOM 667 N1 C3N 110 25.248 8.422 1.537 1.00 0.00 -ATOM 668 C2 C3N 110 25.594 7.397 1.813 1.00 0.00 -ATOM 669 C3 C3N 110 25.900 6.030 2.125 1.00 0.00 -ATOM 670 H4 C3N 110 25.734 5.392 1.323 1.00 0.00 -ATOM 671 H5 C3N 110 26.953 5.884 2.356 1.00 0.00 -ATOM 672 H6 C3N 110 25.286 5.735 2.985 1.00 0.00 -TER -ATOM 673 N1 C3N 111 19.022 4.119 17.910 1.00 0.00 -ATOM 674 C2 C3N 111 18.136 4.521 18.457 1.00 0.00 -ATOM 675 C3 C3N 111 16.977 4.897 19.215 1.00 0.00 -ATOM 676 H4 C3N 111 17.057 4.640 20.218 1.00 0.00 -ATOM 677 H5 C3N 111 16.828 5.974 19.236 1.00 0.00 -ATOM 678 H6 C3N 111 16.105 4.409 18.761 1.00 0.00 -TER -ATOM 679 N1 C3N 112 25.399 6.561 28.157 1.00 0.00 -ATOM 680 C2 C3N 112 24.677 7.406 28.060 1.00 0.00 -ATOM 681 C3 C3N 112 23.641 8.397 27.987 1.00 0.00 -ATOM 682 H4 C3N 112 23.144 8.520 28.890 1.00 0.00 -ATOM 683 H5 C3N 112 24.032 9.389 27.771 1.00 0.00 -ATOM 684 H6 C3N 112 22.940 8.095 27.199 1.00 0.00 -TER -ATOM 685 N1 C3N 113 27.167 10.451 20.196 1.00 0.00 -ATOM 686 C2 C3N 113 26.941 11.297 20.889 1.00 0.00 -ATOM 687 C3 C3N 113 26.588 12.454 21.660 1.00 0.00 -ATOM 688 H4 C3N 113 25.577 12.684 21.592 1.00 0.00 -ATOM 689 H5 C3N 113 26.746 12.305 22.726 1.00 0.00 -ATOM 690 H6 C3N 113 27.198 13.294 21.307 1.00 0.00 -TER -ATOM 691 N1 C3N 114 19.152 2.024 22.402 1.00 0.00 -ATOM 692 C2 C3N 114 18.995 3.129 22.381 1.00 0.00 -ATOM 693 C3 C3N 114 18.678 4.527 22.450 1.00 0.00 -ATOM 694 H4 C3N 114 18.650 4.880 23.426 1.00 0.00 -ATOM 695 H5 C3N 114 19.433 5.146 21.972 1.00 0.00 -ATOM 696 H6 C3N 114 17.708 4.677 21.959 1.00 0.00 -TER -ATOM 697 N1 C3N 115 22.651 21.670 8.468 1.00 0.00 -ATOM 698 C2 C3N 115 21.846 21.259 9.124 1.00 0.00 -ATOM 699 C3 C3N 115 20.803 20.615 9.871 1.00 0.00 -ATOM 700 H4 C3N 115 21.040 19.635 10.119 1.00 0.00 -ATOM 701 H5 C3N 115 20.630 21.090 10.833 1.00 0.00 -ATOM 702 H6 C3N 115 19.887 20.649 9.268 1.00 0.00 -TER -ATOM 703 N1 C3N 116 10.523 23.907 19.006 1.00 0.00 -ATOM 704 C2 C3N 116 11.140 23.095 19.461 1.00 0.00 -ATOM 705 C3 C3N 116 12.017 22.162 20.109 1.00 0.00 -ATOM 706 H4 C3N 116 12.089 22.329 21.131 1.00 0.00 -ATOM 707 H5 C3N 116 11.656 21.139 20.039 1.00 0.00 -ATOM 708 H6 C3N 116 13.003 22.242 19.635 1.00 0.00 -TER -ATOM 709 N1 C3N 117 25.406 24.203 8.210 1.00 0.00 -ATOM 710 C2 C3N 117 25.490 23.117 7.969 1.00 0.00 -ATOM 711 C3 C3N 117 25.475 21.738 7.569 1.00 0.00 -ATOM 712 H4 C3N 117 25.488 21.624 6.537 1.00 0.00 -ATOM 713 H5 C3N 117 26.363 21.203 7.898 1.00 0.00 -ATOM 714 H6 C3N 117 24.579 21.272 7.997 1.00 0.00 -TER -ATOM 715 N1 C3N 118 16.279 22.559 26.924 1.00 0.00 -ATOM 716 C2 C3N 118 16.976 23.278 26.429 1.00 0.00 -ATOM 717 C3 C3N 118 17.776 24.310 25.835 1.00 0.00 -ATOM 718 H4 C3N 118 18.017 25.063 26.508 1.00 0.00 -ATOM 719 H5 C3N 118 18.744 23.944 25.502 1.00 0.00 -ATOM 720 H6 C3N 118 17.220 24.720 24.983 1.00 0.00 -TER -ATOM 721 N1 C3N 119 10.085 8.785 25.240 1.00 0.00 -ATOM 722 C2 C3N 119 10.603 9.294 26.088 1.00 0.00 -ATOM 723 C3 C3N 119 11.140 10.027 27.199 1.00 0.00 -ATOM 724 H4 C3N 119 10.544 9.957 28.046 1.00 0.00 -ATOM 725 H5 C3N 119 12.100 9.637 27.526 1.00 0.00 -ATOM 726 H6 C3N 119 11.249 11.074 26.890 1.00 0.00 -TER -ATOM 727 N1 C3N 120 6.623 19.306 12.305 1.00 0.00 -ATOM 728 C2 C3N 120 7.486 20.015 12.292 1.00 0.00 -ATOM 729 C3 C3N 120 8.681 20.807 12.241 1.00 0.00 -ATOM 730 H4 C3N 120 9.188 20.703 11.341 1.00 0.00 -ATOM 731 H5 C3N 120 8.474 21.872 12.299 1.00 0.00 -ATOM 732 H6 C3N 120 9.321 20.506 13.080 1.00 0.00 -TER -ATOM 733 N1 C3N 121 24.240 26.649 22.858 1.00 0.00 -ATOM 734 C2 C3N 121 24.423 25.925 22.028 1.00 0.00 -ATOM 735 C3 C3N 121 24.511 25.003 20.931 1.00 0.00 -ATOM 736 H4 C3N 121 24.117 25.392 20.053 1.00 0.00 -ATOM 737 H5 C3N 121 25.540 24.767 20.671 1.00 0.00 -ATOM 738 H6 C3N 121 23.980 24.086 21.218 1.00 0.00 -TER -ATOM 739 N1 C3N 122 3.604 7.932 20.530 1.00 0.00 -ATOM 740 C2 C3N 122 4.058 6.923 20.676 1.00 0.00 -ATOM 741 C3 C3N 122 4.543 5.575 20.761 1.00 0.00 -ATOM 742 H4 C3N 122 4.819 5.193 19.835 1.00 0.00 -ATOM 743 H5 C3N 122 5.453 5.499 21.352 1.00 0.00 -ATOM 744 H6 C3N 122 3.754 4.960 21.212 1.00 0.00 -TER -ATOM 745 N1 C3N 123 9.264 22.356 3.256 1.00 0.00 -ATOM 746 C2 C3N 123 9.016 23.266 3.855 1.00 0.00 -ATOM 747 C3 C3N 123 8.567 24.438 4.549 1.00 0.00 -ATOM 748 H4 C3N 123 7.638 24.305 4.993 1.00 0.00 -ATOM 749 H5 C3N 123 9.216 24.700 5.382 1.00 0.00 -ATOM 750 H6 C3N 123 8.535 25.265 3.829 1.00 0.00 -TER -ATOM 751 N1 C3N 124 22.271 5.729 17.212 1.00 0.00 -ATOM 752 C2 C3N 124 22.106 5.635 18.313 1.00 0.00 -ATOM 753 C3 C3N 124 22.044 5.525 19.742 1.00 0.00 -ATOM 754 H4 C3N 124 22.523 6.311 20.222 1.00 0.00 -ATOM 755 H5 C3N 124 21.024 5.578 20.117 1.00 0.00 -ATOM 756 H6 C3N 124 22.496 4.567 20.027 1.00 0.00 -TER -ATOM 757 N1 C3N 125 0.440 24.158 22.486 1.00 0.00 -ATOM 758 C2 C3N 125 1.055 25.058 22.730 1.00 0.00 -ATOM 759 C3 C3N 125 1.756 26.232 23.165 1.00 0.00 -ATOM 760 H4 C3N 125 2.098 26.151 24.143 1.00 0.00 -ATOM 761 H5 C3N 125 2.662 26.409 22.590 1.00 0.00 -ATOM 762 H6 C3N 125 1.078 27.088 23.064 1.00 0.00 -TER -ATOM 763 N1 C3N 126 26.141 7.589 30.000 1.00 0.00 -ATOM 764 C2 C3N 126 25.646 8.536 29.676 1.00 0.00 -ATOM 765 C3 C3N 126 25.147 9.799 29.213 1.00 0.00 -ATOM 766 H4 C3N 126 25.388 9.980 28.219 1.00 0.00 -ATOM 767 H5 C3N 126 24.061 9.845 29.227 1.00 0.00 -ATOM 768 H6 C3N 126 25.562 10.583 29.859 1.00 0.00 -TER -ATOM 769 N1 C3N 127 3.708 5.964 14.932 1.00 0.00 -ATOM 770 C2 C3N 127 2.993 5.169 15.251 1.00 0.00 -ATOM 771 C3 C3N 127 2.187 4.088 15.742 1.00 0.00 -ATOM 772 H4 C3N 127 2.186 4.034 16.779 1.00 0.00 -ATOM 773 H5 C3N 127 1.136 4.208 15.490 1.00 0.00 -ATOM 774 H6 C3N 127 2.570 3.156 15.308 1.00 0.00 -TER -ATOM 775 N1 C3N 128 3.176 13.058 14.306 1.00 0.00 -ATOM 776 C2 C3N 128 2.884 12.838 13.251 1.00 0.00 -ATOM 777 C3 C3N 128 2.623 12.454 11.893 1.00 0.00 -ATOM 778 H4 C3N 128 2.486 11.430 11.790 1.00 0.00 -ATOM 779 H5 C3N 128 1.696 12.878 11.515 1.00 0.00 -ATOM 780 H6 C3N 128 3.466 12.794 11.279 1.00 0.00 -TER -ATOM 781 N1 C3N 129 22.536 13.300 9.478 1.00 0.00 -ATOM 782 C2 C3N 129 21.692 12.611 9.725 1.00 0.00 -ATOM 783 C3 C3N 129 20.606 11.689 9.894 1.00 0.00 -ATOM 784 H4 C3N 129 20.827 10.744 9.526 1.00 0.00 -ATOM 785 H5 C3N 129 20.375 11.510 10.941 1.00 0.00 -ATOM 786 H6 C3N 129 19.728 12.106 9.385 1.00 0.00 -TER -ATOM 787 N1 C3N 130 12.236 4.398 23.267 1.00 0.00 -ATOM 788 C2 C3N 130 13.067 4.913 23.805 1.00 0.00 -ATOM 789 C3 C3N 130 14.218 5.560 24.369 1.00 0.00 -ATOM 790 H4 C3N 130 14.543 6.362 23.795 1.00 0.00 -ATOM 791 H5 C3N 130 14.008 6.004 25.339 1.00 0.00 -ATOM 792 H6 C3N 130 15.012 4.810 24.467 1.00 0.00 -TER -ATOM 793 N1 C3N 131 27.060 13.644 29.423 1.00 0.00 -ATOM 794 C2 C3N 131 26.491 13.938 28.508 1.00 0.00 -ATOM 795 C3 C3N 131 25.888 14.378 27.283 1.00 0.00 -ATOM 796 H4 C3N 131 26.401 14.042 26.445 1.00 0.00 -ATOM 797 H5 C3N 131 24.886 13.979 27.148 1.00 0.00 -ATOM 798 H6 C3N 131 25.853 15.475 27.298 1.00 0.00 -TER -ATOM 799 N1 C3N 132 22.843 2.346 16.486 1.00 0.00 -ATOM 800 C2 C3N 132 22.370 3.224 15.985 1.00 0.00 -ATOM 801 C3 C3N 132 21.627 4.296 15.385 1.00 0.00 -ATOM 802 H4 C3N 132 20.988 4.761 16.057 1.00 0.00 -ATOM 803 H5 C3N 132 22.271 5.102 15.040 1.00 0.00 -ATOM 804 H6 C3N 132 21.063 3.883 14.539 1.00 0.00 -TER -ATOM 805 N1 C3N 133 17.918 11.133 20.302 1.00 0.00 -ATOM 806 C2 C3N 133 17.719 11.503 19.268 1.00 0.00 -ATOM 807 C3 C3N 133 17.316 11.974 17.974 1.00 0.00 -ATOM 808 H4 C3N 133 16.710 12.816 18.029 1.00 0.00 -ATOM 809 H5 C3N 133 18.160 12.304 17.372 1.00 0.00 -ATOM 810 H6 C3N 133 16.793 11.156 17.464 1.00 0.00 -TER -ATOM 811 N1 C3N 134 19.315 9.450 9.418 1.00 0.00 -ATOM 812 C2 C3N 134 20.367 9.442 9.042 1.00 0.00 -ATOM 813 C3 C3N 134 21.663 9.485 8.428 1.00 0.00 -ATOM 814 H4 C3N 134 21.888 10.422 8.040 1.00 0.00 -ATOM 815 H5 C3N 134 22.464 9.302 9.140 1.00 0.00 -ATOM 816 H6 C3N 134 21.687 8.725 7.637 1.00 0.00 -TER -ATOM 817 N1 C3N 135 2.620 18.991 7.070 1.00 0.00 -ATOM 818 C2 C3N 135 2.593 19.184 8.170 1.00 0.00 -ATOM 819 C3 C3N 135 2.451 19.536 9.554 1.00 0.00 -ATOM 820 H4 C3N 135 1.470 19.456 9.885 1.00 0.00 -ATOM 821 H5 C3N 135 3.000 18.863 10.209 1.00 0.00 -ATOM 822 H6 C3N 135 2.819 20.562 9.681 1.00 0.00 -TER -ATOM 823 N1 C3N 136 13.002 22.401 27.159 1.00 0.00 -ATOM 824 C2 C3N 136 13.554 21.595 26.619 1.00 0.00 -ATOM 825 C3 C3N 136 14.336 20.669 25.851 1.00 0.00 -ATOM 826 H4 C3N 136 15.355 20.849 25.929 1.00 0.00 -ATOM 827 H5 C3N 136 14.228 19.645 26.202 1.00 0.00 -ATOM 828 H6 C3N 136 14.011 20.740 24.805 1.00 0.00 -TER -ATOM 829 N1 C3N 137 10.614 9.023 9.104 1.00 0.00 -ATOM 830 C2 C3N 137 10.925 9.275 10.146 1.00 0.00 -ATOM 831 C3 C3N 137 11.352 9.451 11.505 1.00 0.00 -ATOM 832 H4 C3N 137 12.295 9.052 11.679 1.00 0.00 -ATOM 833 H5 C3N 137 11.462 10.499 11.771 1.00 0.00 -ATOM 834 H6 C3N 137 10.607 8.977 12.156 1.00 0.00 -TER -ATOM 835 N1 C3N 138 27.139 14.587 3.115 1.00 0.00 -ATOM 836 C2 C3N 138 26.161 14.401 2.609 1.00 0.00 -ATOM 837 C3 C3N 138 24.843 14.155 2.098 1.00 0.00 -ATOM 838 H4 C3N 138 24.143 14.831 2.461 1.00 0.00 -ATOM 839 H5 C3N 138 24.787 14.280 1.020 1.00 0.00 -ATOM 840 H6 C3N 138 24.562 13.129 2.369 1.00 0.00 -TER -ATOM 841 N1 C3N 139 15.713 24.076 18.304 1.00 0.00 -ATOM 842 C2 C3N 139 16.533 24.729 18.687 1.00 0.00 -ATOM 843 C3 C3N 139 17.683 25.457 19.144 1.00 0.00 -ATOM 844 H4 C3N 139 18.418 25.535 18.415 1.00 0.00 -ATOM 845 H5 C3N 139 17.448 26.491 19.385 1.00 0.00 -ATOM 846 H6 C3N 139 18.074 24.947 20.033 1.00 0.00 -TER -ATOM 847 N1 C3N 140 26.910 22.927 26.201 1.00 0.00 -ATOM 848 C2 C3N 140 27.721 22.223 26.507 1.00 0.00 -ATOM 849 C3 C3N 140 28.831 21.438 26.965 1.00 0.00 -ATOM 850 H4 C3N 140 28.993 21.536 27.986 1.00 0.00 -ATOM 851 H5 C3N 140 28.666 20.371 26.832 1.00 0.00 -ATOM 852 H6 C3N 140 29.720 21.749 26.402 1.00 0.00 -TER -ATOM 853 N1 C3N 141 3.308 15.739 20.054 1.00 0.00 -ATOM 854 C2 C3N 141 4.199 15.279 19.563 1.00 0.00 -ATOM 855 C3 C3N 141 5.327 14.791 18.822 1.00 0.00 -ATOM 856 H4 C3N 141 6.020 15.537 18.617 1.00 0.00 -ATOM 857 H5 C3N 141 5.900 14.054 19.380 1.00 0.00 -ATOM 858 H6 C3N 141 4.953 14.346 17.892 1.00 0.00 -TER -ATOM 859 N1 C3N 142 14.043 14.001 8.094 1.00 0.00 -ATOM 860 C2 C3N 142 14.240 14.676 7.227 1.00 0.00 -ATOM 861 C3 C3N 142 14.591 15.618 6.203 1.00 0.00 -ATOM 862 H4 C3N 142 15.615 15.663 6.038 1.00 0.00 -ATOM 863 H5 C3N 142 14.185 15.344 5.232 1.00 0.00 -ATOM 864 H6 C3N 142 14.206 16.601 6.502 1.00 0.00 -TER -ATOM 865 N1 C3N 143 -0.018 17.966 19.633 1.00 0.00 -ATOM 866 C2 C3N 143 0.236 18.871 20.236 1.00 0.00 -ATOM 867 C3 C3N 143 0.414 20.047 21.040 1.00 0.00 -ATOM 868 H4 C3N 143 -0.006 19.949 21.985 1.00 0.00 -ATOM 869 H5 C3N 143 1.462 20.254 21.243 1.00 0.00 -ATOM 870 H6 C3N 143 -0.036 20.892 20.504 1.00 0.00 -TER -ATOM 871 N1 C3N 144 14.389 26.293 17.019 1.00 0.00 -ATOM 872 C2 C3N 144 13.964 26.821 17.905 1.00 0.00 -ATOM 873 C3 C3N 144 13.555 27.494 19.105 1.00 0.00 -ATOM 874 H4 C3N 144 14.138 28.328 19.310 1.00 0.00 -ATOM 875 H5 C3N 144 12.548 27.896 19.031 1.00 0.00 -ATOM 876 H6 C3N 144 13.610 26.774 19.931 1.00 0.00 -TER -ATOM 877 N1 C3N 145 27.550 13.405 23.184 1.00 0.00 -ATOM 878 C2 C3N 145 27.862 14.453 23.407 1.00 0.00 -ATOM 879 C3 C3N 145 28.119 15.830 23.723 1.00 0.00 -ATOM 880 H4 C3N 145 27.758 16.096 24.660 1.00 0.00 -ATOM 881 H5 C3N 145 29.182 16.049 23.785 1.00 0.00 -ATOM 882 H6 C3N 145 27.656 16.447 22.943 1.00 0.00 -TER -ATOM 883 N1 C3N 146 15.674 13.820 20.986 1.00 0.00 -ATOM 884 C2 C3N 146 15.062 13.122 20.366 1.00 0.00 -ATOM 885 C3 C3N 146 14.295 12.122 19.679 1.00 0.00 -ATOM 886 H4 C3N 146 13.527 11.740 20.264 1.00 0.00 -ATOM 887 H5 C3N 146 13.781 12.522 18.808 1.00 0.00 -ATOM 888 H6 C3N 146 14.980 11.322 19.373 1.00 0.00 -TER -ATOM 889 N1 C3N 147 11.750 5.036 21.265 1.00 0.00 -ATOM 890 C2 C3N 147 11.068 5.494 22.021 1.00 0.00 -ATOM 891 C3 C3N 147 10.315 6.131 23.063 1.00 0.00 -ATOM 892 H4 C3N 147 10.564 7.133 23.178 1.00 0.00 -ATOM 893 H5 C3N 147 9.249 6.154 22.849 1.00 0.00 -ATOM 894 H6 C3N 147 10.496 5.580 23.995 1.00 0.00 -TER -ATOM 895 N1 C3N 148 3.342 0.000 4.076 1.00 0.00 -ATOM 896 C2 C3N 148 3.886 0.805 4.625 1.00 0.00 -ATOM 897 C3 C3N 148 4.539 1.935 5.222 1.00 0.00 -ATOM 898 H4 C3N 148 3.890 2.730 5.382 1.00 0.00 -ATOM 899 H5 C3N 148 4.925 1.714 6.214 1.00 0.00 -ATOM 900 H6 C3N 148 5.362 2.237 4.561 1.00 0.00 -TER -ATOM 901 N1 C3N 149 22.650 8.632 18.684 1.00 0.00 -ATOM 902 C2 C3N 149 23.043 8.383 19.699 1.00 0.00 -ATOM 903 C3 C3N 149 23.437 7.959 21.012 1.00 0.00 -ATOM 904 H4 C3N 149 23.597 6.935 21.068 1.00 0.00 -ATOM 905 H5 C3N 149 24.391 8.385 21.315 1.00 0.00 -ATOM 906 H6 C3N 149 22.652 8.265 21.715 1.00 0.00 -TER -ATOM 907 N1 C3N 150 19.299 30.027 20.024 1.00 0.00 -ATOM 908 C2 C3N 150 18.856 29.037 19.759 1.00 0.00 -ATOM 909 C3 C3N 150 18.174 27.842 19.351 1.00 0.00 -ATOM 910 H4 C3N 150 17.985 27.822 18.330 1.00 0.00 -ATOM 911 H5 C3N 150 18.769 26.948 19.520 1.00 0.00 -ATOM 912 H6 C3N 150 17.237 27.778 19.918 1.00 0.00 -TER -ATOM 913 N1 C3N 151 10.048 2.686 28.492 1.00 0.00 -ATOM 914 C2 C3N 151 8.956 2.840 28.669 1.00 0.00 -ATOM 915 C3 C3N 151 7.561 2.923 28.995 1.00 0.00 -ATOM 916 H4 C3N 151 7.397 3.024 30.015 1.00 0.00 -ATOM 917 H5 C3N 151 7.089 3.806 28.570 1.00 0.00 -ATOM 918 H6 C3N 151 7.071 2.019 28.613 1.00 0.00 -TER -ATOM 919 N1 C3N 152 12.494 22.549 25.696 1.00 0.00 -ATOM 920 C2 C3N 152 12.507 23.626 25.404 1.00 0.00 -ATOM 921 C3 C3N 152 12.473 24.967 24.894 1.00 0.00 -ATOM 922 H4 C3N 152 11.543 25.222 24.509 1.00 0.00 -ATOM 923 H5 C3N 152 12.644 25.710 25.670 1.00 0.00 -ATOM 924 H6 C3N 152 13.247 25.053 24.120 1.00 0.00 -TER -ATOM 925 N1 C3N 153 2.434 21.562 28.902 1.00 0.00 -ATOM 926 C2 C3N 153 3.500 21.352 28.648 1.00 0.00 -ATOM 927 C3 C3N 153 4.824 20.948 28.267 1.00 0.00 -ATOM 928 H4 C3N 153 4.884 20.682 27.265 1.00 0.00 -ATOM 929 H5 C3N 153 5.546 21.756 28.362 1.00 0.00 -ATOM 930 H6 C3N 153 5.118 20.108 28.907 1.00 0.00 -TER -ATOM 931 N1 C3N 154 28.547 18.320 8.771 1.00 0.00 -ATOM 932 C2 C3N 154 28.730 17.680 9.667 1.00 0.00 -ATOM 933 C3 C3N 154 28.825 16.895 10.865 1.00 0.00 -ATOM 934 H4 C3N 154 28.041 16.221 10.961 1.00 0.00 -ATOM 935 H5 C3N 154 29.710 16.264 10.876 1.00 0.00 -ATOM 936 H6 C3N 154 28.848 17.584 11.718 1.00 0.00 -TER -ATOM 937 N1 C3N 155 17.920 6.609 21.384 1.00 0.00 -ATOM 938 C2 C3N 155 18.497 7.133 20.584 1.00 0.00 -ATOM 939 C3 C3N 155 19.159 7.931 19.592 1.00 0.00 -ATOM 940 H4 C3N 155 19.590 8.786 19.994 1.00 0.00 -ATOM 941 H5 C3N 155 19.998 7.411 19.136 1.00 0.00 -ATOM 942 H6 C3N 155 18.422 8.195 18.824 1.00 0.00 -TER -ATOM 943 N1 C3N 156 17.023 15.094 23.648 1.00 0.00 -ATOM 944 C2 C3N 156 16.339 15.708 23.014 1.00 0.00 -ATOM 945 C3 C3N 156 15.448 16.376 22.109 1.00 0.00 -ATOM 946 H4 C3N 156 14.566 15.848 21.958 1.00 0.00 -ATOM 947 H5 C3N 156 15.111 17.336 22.493 1.00 0.00 -ATOM 948 H6 C3N 156 15.977 16.520 21.159 1.00 0.00 -TER -ATOM 949 N1 C3N 157 30.000 20.514 5.251 1.00 0.00 -ATOM 950 C2 C3N 157 29.264 20.207 6.033 1.00 0.00 -ATOM 951 C3 C3N 157 28.437 19.804 7.134 1.00 0.00 -ATOM 952 H4 C3N 157 28.555 20.417 7.964 1.00 0.00 -ATOM 953 H5 C3N 157 27.377 19.883 6.904 1.00 0.00 -ATOM 954 H6 C3N 157 28.688 18.766 7.382 1.00 0.00 -TER -ATOM 955 N1 C3N 158 10.503 2.577 3.045 1.00 0.00 -ATOM 956 C2 C3N 158 10.512 2.272 1.971 1.00 0.00 -ATOM 957 C3 C3N 158 10.411 1.981 0.569 1.00 0.00 -ATOM 958 H4 C3N 158 10.497 2.832 -0.020 1.00 0.00 -ATOM 959 H5 C3N 158 11.220 1.344 0.221 1.00 0.00 -ATOM 960 H6 C3N 158 9.447 1.488 0.396 1.00 0.00 -TER -ATOM 961 N1 C3N 159 8.000 12.583 16.518 1.00 0.00 -ATOM 962 C2 C3N 159 7.333 11.688 16.526 1.00 0.00 -ATOM 963 C3 C3N 159 6.414 10.592 16.410 1.00 0.00 -ATOM 964 H4 C3N 159 6.473 10.120 15.487 1.00 0.00 -ATOM 965 H5 C3N 159 6.627 9.796 17.120 1.00 0.00 -ATOM 966 H6 C3N 159 5.402 10.981 16.579 1.00 0.00 -TER -ATOM 967 N1 C3N 160 14.048 20.060 14.012 1.00 0.00 -ATOM 968 C2 C3N 160 14.691 20.973 14.020 1.00 0.00 -ATOM 969 C3 C3N 160 15.479 22.165 13.885 1.00 0.00 -ATOM 970 H4 C3N 160 14.924 22.969 13.531 1.00 0.00 -ATOM 971 H5 C3N 160 15.864 22.517 14.839 1.00 0.00 -ATOM 972 H6 C3N 160 16.312 21.944 13.206 1.00 0.00 -TER -ATOM 973 N1 C3N 161 10.558 4.821 15.102 1.00 0.00 -ATOM 974 C2 C3N 161 9.687 4.130 15.198 1.00 0.00 -ATOM 975 C3 C3N 161 8.514 3.302 15.192 1.00 0.00 -ATOM 976 H4 C3N 161 8.402 2.778 14.303 1.00 0.00 -ATOM 977 H5 C3N 161 8.555 2.522 15.948 1.00 0.00 -ATOM 978 H6 C3N 161 7.645 3.948 15.370 1.00 0.00 -TER -ATOM 979 N1 C3N 162 28.071 29.278 14.445 1.00 0.00 -ATOM 980 C2 C3N 162 27.922 28.557 15.284 1.00 0.00 -ATOM 981 C3 C3N 162 27.859 27.684 16.422 1.00 0.00 -ATOM 982 H4 C3N 162 27.907 28.201 17.321 1.00 0.00 -ATOM 983 H5 C3N 162 26.914 27.150 16.481 1.00 0.00 -ATOM 984 H6 C3N 162 28.687 26.969 16.344 1.00 0.00 -TER -ATOM 985 N1 C3N 163 17.666 23.140 17.278 1.00 0.00 -ATOM 986 C2 C3N 163 16.811 22.733 17.868 1.00 0.00 -ATOM 987 C3 C3N 163 15.807 22.102 18.677 1.00 0.00 -ATOM 988 H4 C3N 163 16.101 22.000 19.667 1.00 0.00 -ATOM 989 H5 C3N 163 14.895 22.691 18.738 1.00 0.00 -ATOM 990 H6 C3N 163 15.587 21.121 18.237 1.00 0.00 -TER -ATOM 991 N1 C3N 164 27.058 29.157 2.885 1.00 0.00 -ATOM 992 C2 C3N 164 27.334 28.478 2.043 1.00 0.00 -ATOM 993 C3 C3N 164 27.833 27.653 0.980 1.00 0.00 -ATOM 994 H4 C3N 164 28.612 27.038 1.286 1.00 0.00 -ATOM 995 H5 C3N 164 27.084 26.955 0.612 1.00 0.00 -ATOM 996 H6 C3N 164 28.159 28.312 0.166 1.00 0.00 -TER -ATOM 997 N1 C3N 165 1.941 8.588 18.663 1.00 0.00 -ATOM 998 C2 C3N 165 2.466 9.502 19.032 1.00 0.00 -ATOM 999 C3 C3N 165 3.012 10.712 19.576 1.00 0.00 -ATOM 1000 H4 C3N 165 2.910 10.765 20.608 1.00 0.00 -ATOM 1001 H5 C3N 165 4.085 10.789 19.419 1.00 0.00 -ATOM 1002 H6 C3N 165 2.504 11.557 19.095 1.00 0.00 -TER -ATOM 1003 N1 C3N 166 26.841 1.668 25.033 1.00 0.00 -ATOM 1004 C2 C3N 166 26.309 2.215 25.848 1.00 0.00 -ATOM 1005 C3 C3N 166 25.497 2.861 26.839 1.00 0.00 -ATOM 1006 H4 C3N 166 24.880 2.195 27.343 1.00 0.00 -ATOM 1007 H5 C3N 166 26.092 3.312 27.631 1.00 0.00 -ATOM 1008 H6 C3N 166 24.902 3.633 26.336 1.00 0.00 -TER -ATOM 1009 N1 C3N 167 22.322 14.459 14.487 1.00 0.00 -ATOM 1010 C2 C3N 167 23.356 14.039 14.447 1.00 0.00 -ATOM 1011 C3 C3N 167 24.624 13.380 14.321 1.00 0.00 -ATOM 1012 H4 C3N 167 24.855 13.150 13.335 1.00 0.00 -ATOM 1013 H5 C3N 167 25.451 14.011 14.638 1.00 0.00 -ATOM 1014 H6 C3N 167 24.595 12.470 14.932 1.00 0.00 -TER -ATOM 1015 N1 C3N 168 20.661 28.619 9.611 1.00 0.00 -ATOM 1016 C2 C3N 168 20.266 27.740 9.048 1.00 0.00 -ATOM 1017 C3 C3N 168 19.668 26.707 8.250 1.00 0.00 -ATOM 1018 H4 C3N 168 19.736 26.902 7.233 1.00 0.00 -ATOM 1019 H5 C3N 168 20.175 25.752 8.364 1.00 0.00 -ATOM 1020 H6 C3N 168 18.619 26.611 8.555 1.00 0.00 -TER -ATOM 1021 N1 C3N 169 22.507 26.488 0.390 1.00 0.00 -ATOM 1022 C2 C3N 169 22.440 27.421 0.999 1.00 0.00 -ATOM 1023 C3 C3N 169 22.259 28.545 1.874 1.00 0.00 -ATOM 1024 H4 C3N 169 22.476 28.316 2.863 1.00 0.00 -ATOM 1025 H5 C3N 169 22.938 29.362 1.643 1.00 0.00 -ATOM 1026 H6 C3N 169 21.220 28.885 1.776 1.00 0.00 -TER -ATOM 1027 N1 C3N 170 7.721 27.698 12.503 1.00 0.00 -ATOM 1028 C2 C3N 170 6.790 28.110 12.961 1.00 0.00 -ATOM 1029 C3 C3N 170 5.577 28.505 13.618 1.00 0.00 -ATOM 1030 H4 C3N 170 5.618 28.366 14.646 1.00 0.00 -ATOM 1031 H5 C3N 170 5.375 29.568 13.509 1.00 0.00 -ATOM 1032 H6 C3N 170 4.753 27.924 13.184 1.00 0.00 -TER -ATOM 1033 N1 C3N 171 16.271 26.999 25.612 1.00 0.00 -ATOM 1034 C2 C3N 171 16.070 28.033 25.241 1.00 0.00 -ATOM 1035 C3 C3N 171 15.949 29.357 24.703 1.00 0.00 -ATOM 1036 H4 C3N 171 16.127 29.388 23.680 1.00 0.00 -ATOM 1037 H5 C3N 171 14.942 29.754 24.801 1.00 0.00 -ATOM 1038 H6 C3N 171 16.657 30.004 25.236 1.00 0.00 -TER -ATOM 1039 N1 C3N 172 26.892 23.648 10.301 1.00 0.00 -ATOM 1040 C2 C3N 172 25.778 23.721 10.273 1.00 0.00 -ATOM 1041 C3 C3N 172 24.344 23.686 10.316 1.00 0.00 -ATOM 1042 H4 C3N 172 23.978 23.609 11.285 1.00 0.00 -ATOM 1043 H5 C3N 172 23.896 24.605 9.944 1.00 0.00 -ATOM 1044 H6 C3N 172 24.009 22.836 9.709 1.00 0.00 -TER -ATOM 1045 N1 C3N 173 16.830 19.733 27.514 1.00 0.00 -ATOM 1046 C2 C3N 173 17.836 20.168 27.299 1.00 0.00 -ATOM 1047 C3 C3N 173 19.057 20.854 26.986 1.00 0.00 -ATOM 1048 H4 C3N 173 19.155 21.747 27.508 1.00 0.00 -ATOM 1049 H5 C3N 173 19.937 20.287 27.279 1.00 0.00 -ATOM 1050 H6 C3N 173 19.074 21.036 25.904 1.00 0.00 -TER -ATOM 1051 N1 C3N 174 16.503 3.579 24.578 1.00 0.00 -ATOM 1052 C2 C3N 174 15.477 3.310 24.927 1.00 0.00 -ATOM 1053 C3 C3N 174 14.119 2.958 25.228 1.00 0.00 -ATOM 1054 H4 C3N 174 13.814 2.095 24.738 1.00 0.00 -ATOM 1055 H5 C3N 174 13.977 2.721 26.280 1.00 0.00 -ATOM 1056 H6 C3N 174 13.481 3.806 24.949 1.00 0.00 -TER -ATOM 1057 N1 C3N 175 20.726 18.180 8.706 1.00 0.00 -ATOM 1058 C2 C3N 175 19.894 18.498 9.379 1.00 0.00 -ATOM 1059 C3 C3N 175 18.792 18.759 10.261 1.00 0.00 -ATOM 1060 H4 C3N 175 18.872 18.244 11.159 1.00 0.00 -ATOM 1061 H5 C3N 175 18.744 19.802 10.565 1.00 0.00 -ATOM 1062 H6 C3N 175 17.868 18.481 9.738 1.00 0.00 -TER -ATOM 1063 N1 C3N 176 8.692 22.406 19.338 1.00 0.00 -ATOM 1064 C2 C3N 176 8.508 21.990 18.318 1.00 0.00 -ATOM 1065 C3 C3N 176 8.321 21.322 17.062 1.00 0.00 -ATOM 1066 H4 C3N 176 7.736 20.468 17.149 1.00 0.00 -ATOM 1067 H5 C3N 176 7.779 21.933 16.345 1.00 0.00 -ATOM 1068 H6 C3N 176 9.312 21.070 16.663 1.00 0.00 -TER -ATOM 1069 N1 C3N 177 16.673 21.917 9.492 1.00 0.00 -ATOM 1070 C2 C3N 177 15.978 22.640 9.983 1.00 0.00 -ATOM 1071 C3 C3N 177 15.022 23.449 10.684 1.00 0.00 -ATOM 1072 H4 C3N 177 15.044 23.290 11.710 1.00 0.00 -ATOM 1073 H5 C3N 177 15.227 24.512 10.583 1.00 0.00 -ATOM 1074 H6 C3N 177 14.027 23.221 10.280 1.00 0.00 -TER -ATOM 1075 N1 C3N 178 29.231 7.463 17.257 1.00 0.00 -ATOM 1076 C2 C3N 178 29.158 8.444 16.729 1.00 0.00 -ATOM 1077 C3 C3N 178 29.111 9.770 16.181 1.00 0.00 -ATOM 1078 H4 C3N 178 30.012 10.275 16.285 1.00 0.00 -ATOM 1079 H5 C3N 178 28.940 9.767 15.107 1.00 0.00 -ATOM 1080 H6 C3N 178 28.303 10.315 16.685 1.00 0.00 -TER -ATOM 1081 N1 C3N 179 26.160 19.965 18.424 1.00 0.00 -ATOM 1082 C2 C3N 179 25.295 19.742 17.754 1.00 0.00 -ATOM 1083 C3 C3N 179 24.151 19.339 16.987 1.00 0.00 -ATOM 1084 H4 C3N 179 23.287 19.285 17.561 1.00 0.00 -ATOM 1085 H5 C3N 179 23.900 20.058 16.211 1.00 0.00 -ATOM 1086 H6 C3N 179 24.374 18.365 16.534 1.00 0.00 -TER -ATOM 1087 N1 C3N 180 13.217 28.148 16.617 1.00 0.00 -ATOM 1088 C2 C3N 180 14.064 27.671 16.067 1.00 0.00 -ATOM 1089 C3 C3N 180 15.232 27.185 15.390 1.00 0.00 -ATOM 1090 H4 C3N 180 16.079 27.211 15.990 1.00 0.00 -ATOM 1091 H5 C3N 180 15.143 26.136 15.114 1.00 0.00 -ATOM 1092 H6 C3N 180 15.379 27.795 14.490 1.00 0.00 -TER -ATOM 1093 N1 C3N 181 13.900 18.847 22.580 1.00 0.00 -ATOM 1094 C2 C3N 181 12.850 19.016 22.921 1.00 0.00 -ATOM 1095 C3 C3N 181 11.510 19.369 23.291 1.00 0.00 -ATOM 1096 H4 C3N 181 10.933 19.649 22.475 1.00 0.00 -ATOM 1097 H5 C3N 181 10.964 18.530 23.716 1.00 0.00 -ATOM 1098 H6 C3N 181 11.565 20.185 24.022 1.00 0.00 -TER -ATOM 1099 N1 C3N 182 26.480 9.716 2.597 1.00 0.00 -ATOM 1100 C2 C3N 182 27.364 10.259 3.006 1.00 0.00 -ATOM 1101 C3 C3N 182 28.404 11.037 3.619 1.00 0.00 -ATOM 1102 H4 C3N 182 28.375 10.991 4.656 1.00 0.00 -ATOM 1103 H5 C3N 182 29.396 10.667 3.373 1.00 0.00 -ATOM 1104 H6 C3N 182 28.297 12.073 3.276 1.00 0.00 -TER -ATOM 1105 N1 C3N 183 13.498 14.788 11.957 1.00 0.00 -ATOM 1106 C2 C3N 183 12.915 15.727 12.116 1.00 0.00 -ATOM 1107 C3 C3N 183 12.095 16.860 12.432 1.00 0.00 -ATOM 1108 H4 C3N 183 12.159 17.130 13.433 1.00 0.00 -ATOM 1109 H5 C3N 183 12.407 17.758 11.904 1.00 0.00 -ATOM 1110 H6 C3N 183 11.060 16.612 12.166 1.00 0.00 -TER -ATOM 1111 N1 C3N 184 13.070 6.425 27.530 1.00 0.00 -ATOM 1112 C2 C3N 184 12.049 5.986 27.642 1.00 0.00 -ATOM 1113 C3 C3N 184 10.805 5.300 27.846 1.00 0.00 -ATOM 1114 H4 C3N 184 10.680 4.988 28.828 1.00 0.00 -ATOM 1115 H5 C3N 184 9.945 5.942 27.668 1.00 0.00 -ATOM 1116 H6 C3N 184 10.778 4.443 27.162 1.00 0.00 -TER -ATOM 1117 N1 C3N 185 0.568 30.002 20.728 1.00 0.00 -ATOM 1118 C2 C3N 185 1.246 29.115 20.759 1.00 0.00 -ATOM 1119 C3 C3N 185 1.993 27.892 20.820 1.00 0.00 -ATOM 1120 H4 C3N 185 1.647 27.181 20.147 1.00 0.00 -ATOM 1121 H5 C3N 185 3.034 28.028 20.539 1.00 0.00 -ATOM 1122 H6 C3N 185 1.932 27.510 21.847 1.00 0.00 -TER -ATOM 1123 N1 C3N 186 7.172 25.762 10.249 1.00 0.00 -ATOM 1124 C2 C3N 186 8.240 25.663 9.938 1.00 0.00 -ATOM 1125 C3 C3N 186 9.560 25.511 9.397 1.00 0.00 -ATOM 1126 H4 C3N 186 9.737 26.149 8.597 1.00 0.00 -ATOM 1127 H5 C3N 186 10.334 25.777 10.114 1.00 0.00 -ATOM 1128 H6 C3N 186 9.681 24.465 9.090 1.00 0.00 -TER -ATOM 1129 N1 C3N 187 27.557 5.354 23.147 1.00 0.00 -ATOM 1130 C2 C3N 187 27.034 4.727 23.908 1.00 0.00 -ATOM 1131 C3 C3N 187 26.359 4.044 24.975 1.00 0.00 -ATOM 1132 H4 C3N 187 25.490 4.529 25.270 1.00 0.00 -ATOM 1133 H5 C3N 187 26.014 3.055 24.681 1.00 0.00 -ATOM 1134 H6 C3N 187 27.057 3.959 25.817 1.00 0.00 -TER -ATOM 1135 N1 C3N 188 13.210 17.568 3.322 1.00 0.00 -ATOM 1136 C2 C3N 188 13.117 18.072 2.330 1.00 0.00 -ATOM 1137 C3 C3N 188 13.072 18.836 1.116 1.00 0.00 -ATOM 1138 H4 C3N 188 14.014 19.142 0.805 1.00 0.00 -ATOM 1139 H5 C3N 188 12.698 18.256 0.276 1.00 0.00 -ATOM 1140 H6 C3N 188 12.423 19.704 1.288 1.00 0.00 -TER -ATOM 1141 N1 C3N 189 16.814 25.357 7.651 1.00 0.00 -ATOM 1142 C2 C3N 189 16.142 24.497 7.883 1.00 0.00 -ATOM 1143 C3 C3N 189 15.305 23.342 8.041 1.00 0.00 -ATOM 1144 H4 C3N 189 15.804 22.457 7.821 1.00 0.00 -ATOM 1145 H5 C3N 189 14.979 23.205 9.069 1.00 0.00 -ATOM 1146 H6 C3N 189 14.433 23.465 7.387 1.00 0.00 -TER -ATOM 1147 N1 C3N 190 9.344 5.441 20.832 1.00 0.00 -ATOM 1148 C2 C3N 190 9.215 4.833 21.760 1.00 0.00 -ATOM 1149 C3 C3N 190 8.904 4.038 22.914 1.00 0.00 -ATOM 1150 H4 C3N 190 8.453 3.137 22.665 1.00 0.00 -ATOM 1151 H5 C3N 190 9.794 3.738 23.461 1.00 0.00 -ATOM 1152 H6 C3N 190 8.249 4.631 23.565 1.00 0.00 -TER -ATOM 1153 N1 C3N 191 11.419 5.760 15.956 1.00 0.00 -ATOM 1154 C2 C3N 191 10.425 6.212 16.190 1.00 0.00 -ATOM 1155 C3 C3N 191 9.120 6.669 16.575 1.00 0.00 -ATOM 1156 H4 C3N 191 8.992 6.682 17.605 1.00 0.00 -ATOM 1157 H5 C3N 191 8.940 7.700 16.280 1.00 0.00 -ATOM 1158 H6 C3N 191 8.380 6.012 16.102 1.00 0.00 -TER -ATOM 1159 N1 C3N 192 11.042 19.735 19.487 1.00 0.00 -ATOM 1160 C2 C3N 192 11.405 18.680 19.509 1.00 0.00 -ATOM 1161 C3 C3N 192 11.877 17.330 19.385 1.00 0.00 -ATOM 1162 H4 C3N 192 12.753 17.265 18.832 1.00 0.00 -ATOM 1163 H5 C3N 192 12.146 16.897 20.346 1.00 0.00 -ATOM 1164 H6 C3N 192 11.081 16.736 18.919 1.00 0.00 -TER -ATOM 1165 N1 C3N 193 23.609 23.923 17.240 1.00 0.00 -ATOM 1166 C2 C3N 193 22.497 23.836 17.280 1.00 0.00 -ATOM 1167 C3 C3N 193 21.063 23.876 17.315 1.00 0.00 -ATOM 1168 H4 C3N 193 20.658 24.358 16.489 1.00 0.00 -ATOM 1169 H5 C3N 193 20.621 22.883 17.275 1.00 0.00 -ATOM 1170 H6 C3N 193 20.762 24.380 18.242 1.00 0.00 -TER -ATOM 1171 N1 C3N 194 17.155 28.238 3.684 1.00 0.00 -ATOM 1172 C2 C3N 194 16.141 28.643 3.447 1.00 0.00 -ATOM 1173 C3 C3N 194 14.783 29.053 3.232 1.00 0.00 -ATOM 1174 H4 C3N 194 14.277 29.232 4.121 1.00 0.00 -ATOM 1175 H5 C3N 194 14.717 30.000 2.702 1.00 0.00 -ATOM 1176 H6 C3N 194 14.281 28.267 2.654 1.00 0.00 -TER -ATOM 1177 N1 C3N 195 8.752 19.836 23.900 1.00 0.00 -ATOM 1178 C2 C3N 195 8.914 20.853 23.468 1.00 0.00 -ATOM 1179 C3 C3N 195 9.249 22.104 22.849 1.00 0.00 -ATOM 1180 H4 C3N 195 9.388 22.015 21.824 1.00 0.00 -ATOM 1181 H5 C3N 195 8.450 22.836 22.939 1.00 0.00 -ATOM 1182 H6 C3N 195 10.159 22.485 23.329 1.00 0.00 -TER -ATOM 1183 N1 C3N 196 13.162 13.495 9.965 1.00 0.00 -ATOM 1184 C2 C3N 196 13.223 12.910 9.016 1.00 0.00 -ATOM 1185 C3 C3N 196 13.453 12.163 7.812 1.00 0.00 -ATOM 1186 H4 C3N 196 14.050 11.329 7.970 1.00 0.00 -ATOM 1187 H5 C3N 196 12.535 11.748 7.401 1.00 0.00 -ATOM 1188 H6 C3N 196 13.917 12.836 7.081 1.00 0.00 -TER -ATOM 1189 N1 C3N 197 15.608 3.259 19.529 1.00 0.00 -ATOM 1190 C2 C3N 197 15.904 2.532 20.323 1.00 0.00 -ATOM 1191 C3 C3N 197 16.260 1.709 21.443 1.00 0.00 -ATOM 1192 H4 C3N 197 15.521 1.688 22.172 1.00 0.00 -ATOM 1193 H5 C3N 197 16.379 0.664 21.168 1.00 0.00 -ATOM 1194 H6 C3N 197 17.200 2.093 21.859 1.00 0.00 -TER -ATOM 1195 N1 C3N 198 11.331 6.963 13.923 1.00 0.00 -ATOM 1196 C2 C3N 198 11.619 6.812 12.855 1.00 0.00 -ATOM 1197 C3 C3N 198 11.845 6.657 11.446 1.00 0.00 -ATOM 1198 H4 C3N 198 11.591 7.507 10.907 1.00 0.00 -ATOM 1199 H5 C3N 198 12.896 6.507 11.211 1.00 0.00 -ATOM 1200 H6 C3N 198 11.261 5.794 11.103 1.00 0.00 -TER -ATOM 1201 N1 C3N 199 13.896 14.089 4.406 1.00 0.00 -ATOM 1202 C2 C3N 199 13.817 14.705 3.479 1.00 0.00 -ATOM 1203 C3 C3N 199 13.757 15.374 2.211 1.00 0.00 -ATOM 1204 H4 C3N 199 13.156 14.875 1.527 1.00 0.00 -ATOM 1205 H5 C3N 199 13.302 16.359 2.283 1.00 0.00 -ATOM 1206 H6 C3N 199 14.782 15.465 1.829 1.00 0.00 -TER -ATOM 1207 N1 C3N 200 20.249 15.558 23.976 1.00 0.00 -ATOM 1208 C2 C3N 200 19.644 14.782 24.502 1.00 0.00 -ATOM 1209 C3 C3N 200 18.845 13.719 25.043 1.00 0.00 -ATOM 1210 H4 C3N 200 19.206 12.781 24.785 1.00 0.00 -ATOM 1211 H5 C3N 200 18.853 13.709 26.131 1.00 0.00 -ATOM 1212 H6 C3N 200 17.818 13.851 24.680 1.00 0.00 -TER -ATOM 1213 N1 C3N 201 2.670 0.597 9.825 1.00 0.00 -ATOM 1214 C2 C3N 201 3.253 1.258 10.510 1.00 0.00 -ATOM 1215 C3 C3N 201 4.103 1.994 11.402 1.00 0.00 -ATOM 1216 H4 C3N 201 5.083 2.049 11.063 1.00 0.00 -ATOM 1217 H5 C3N 201 3.803 3.036 11.493 1.00 0.00 -ATOM 1218 H6 C3N 201 4.062 1.508 12.385 1.00 0.00 -TER -ATOM 1219 O WAT 202 24.309 27.445 4.138 1.00 0.00 -ATOM 1220 H1 WAT 202 24.785 27.772 4.362 1.00 0.00 -ATOM 1221 H2 WAT 202 23.737 27.686 4.142 1.00 0.00 -TER -ATOM 1222 O WAT 203 1.467 24.798 5.756 1.00 0.00 -ATOM 1223 H1 WAT 203 1.815 24.568 6.215 1.00 0.00 -ATOM 1224 H2 WAT 203 0.932 24.523 5.604 1.00 0.00 -TER -ATOM 1225 O WAT 204 12.451 12.957 21.246 1.00 0.00 -ATOM 1226 H1 WAT 204 11.989 12.994 21.659 1.00 0.00 -ATOM 1227 H2 WAT 204 13.001 13.213 21.373 1.00 0.00 -TER -ATOM 1228 O WAT 205 2.974 23.225 7.182 1.00 0.00 -ATOM 1229 H1 WAT 205 3.261 22.677 7.220 1.00 0.00 -ATOM 1230 H2 WAT 205 2.355 23.249 7.146 1.00 0.00 -TER -ATOM 1231 O WAT 206 7.887 22.998 0.816 1.00 0.00 -ATOM 1232 H1 WAT 206 7.537 22.892 1.317 1.00 0.00 -ATOM 1233 H2 WAT 206 7.700 23.405 0.387 1.00 0.00 -TER -ATOM 1234 O WAT 207 19.355 29.038 11.639 1.00 0.00 -ATOM 1235 H1 WAT 207 19.375 29.644 11.512 1.00 0.00 -ATOM 1236 H2 WAT 207 18.925 28.816 12.027 1.00 0.00 -TER -ATOM 1237 O WAT 208 5.557 14.633 24.261 1.00 0.00 -ATOM 1238 H1 WAT 208 5.055 14.848 24.557 1.00 0.00 -ATOM 1239 H2 WAT 208 5.630 14.023 24.179 1.00 0.00 -TER -ATOM 1240 O WAT 209 26.451 21.929 28.380 1.00 0.00 -ATOM 1241 H1 WAT 209 25.874 21.954 28.604 1.00 0.00 -ATOM 1242 H2 WAT 209 26.553 21.714 27.808 1.00 0.00 -TER -ATOM 1243 O WAT 210 27.916 10.700 23.624 1.00 0.00 -ATOM 1244 H1 WAT 210 28.500 10.563 23.466 1.00 0.00 -ATOM 1245 H2 WAT 210 27.479 10.260 23.610 1.00 0.00 -TER -ATOM 1246 O WAT 211 22.372 12.588 15.394 1.00 0.00 -ATOM 1247 H1 WAT 211 22.676 12.531 15.932 1.00 0.00 -ATOM 1248 H2 WAT 211 22.415 13.113 15.068 1.00 0.00 -TER -ATOM 1249 O WAT 212 8.209 16.057 29.459 1.00 0.00 -ATOM 1250 H1 WAT 212 8.320 15.516 29.742 1.00 0.00 -ATOM 1251 H2 WAT 212 7.637 16.192 29.261 1.00 0.00 -TER -ATOM 1252 O WAT 213 15.837 27.793 5.983 1.00 0.00 -ATOM 1253 H1 WAT 213 15.940 27.759 6.594 1.00 0.00 -ATOM 1254 H2 WAT 213 15.257 27.848 5.769 1.00 0.00 -TER -ATOM 1255 O WAT 214 9.314 21.905 4.607 1.00 0.00 -ATOM 1256 H1 WAT 214 9.737 21.495 4.801 1.00 0.00 -ATOM 1257 H2 WAT 214 8.748 21.712 4.444 1.00 0.00 -TER -ATOM 1258 O WAT 215 28.732 18.286 29.094 1.00 0.00 -ATOM 1259 H1 WAT 215 28.383 18.206 29.600 1.00 0.00 -ATOM 1260 H2 WAT 215 29.214 17.911 28.987 1.00 0.00 -TER -ATOM 1261 O WAT 216 16.297 28.523 17.401 1.00 0.00 -ATOM 1262 H1 WAT 216 16.661 28.107 17.119 1.00 0.00 -ATOM 1263 H2 WAT 216 16.194 29.074 17.137 1.00 0.00 -TER -ATOM 1264 O WAT 217 27.551 22.094 20.712 1.00 0.00 -ATOM 1265 H1 WAT 217 28.036 21.922 20.367 1.00 0.00 -ATOM 1266 H2 WAT 217 27.204 22.578 20.540 1.00 0.00 -TER -ATOM 1267 O WAT 218 9.880 4.796 17.837 1.00 0.00 -ATOM 1268 H1 WAT 218 9.406 4.566 18.165 1.00 0.00 -ATOM 1269 H2 WAT 218 10.233 4.418 17.496 1.00 0.00 -TER -ATOM 1270 O WAT 219 18.559 15.491 26.030 1.00 0.00 -ATOM 1271 H1 WAT 219 18.523 16.110 26.028 1.00 0.00 -ATOM 1272 H2 WAT 219 19.007 15.205 25.712 1.00 0.00 -TER -ATOM 1273 O WAT 220 13.300 25.012 2.271 1.00 0.00 -ATOM 1274 H1 WAT 220 13.263 25.464 1.848 1.00 0.00 -ATOM 1275 H2 WAT 220 13.079 24.447 2.140 1.00 0.00 -TER -ATOM 1276 O WAT 221 18.216 8.788 1.457 1.00 0.00 -ATOM 1277 H1 WAT 221 18.726 9.077 1.255 1.00 0.00 -ATOM 1278 H2 WAT 221 17.739 8.696 1.071 1.00 0.00 -TER -ATOM 1279 O WAT 222 13.264 9.440 22.284 1.00 0.00 -ATOM 1280 H1 WAT 222 13.436 10.036 22.282 1.00 0.00 -ATOM 1281 H2 WAT 222 13.693 8.994 22.251 1.00 0.00 -TER -ATOM 1282 O WAT 223 6.490 5.237 14.848 1.00 0.00 -ATOM 1283 H1 WAT 223 6.443 4.708 15.168 1.00 0.00 -ATOM 1284 H2 WAT 223 7.049 5.468 14.711 1.00 0.00 -TER -ATOM 1285 O WAT 224 15.939 24.200 29.863 1.00 0.00 -ATOM 1286 H1 WAT 224 16.558 24.199 29.882 1.00 0.00 -ATOM 1287 H2 WAT 224 15.628 23.665 29.831 1.00 0.00 -TER -ATOM 1288 O WAT 225 13.114 25.714 7.906 1.00 0.00 -ATOM 1289 H1 WAT 225 12.723 25.233 7.909 1.00 0.00 -ATOM 1290 H2 WAT 225 12.894 26.293 7.928 1.00 0.00 -TER -ATOM 1291 O WAT 226 5.462 14.206 29.107 1.00 0.00 -ATOM 1292 H1 WAT 226 5.460 13.700 29.467 1.00 0.00 -ATOM 1293 H2 WAT 226 4.928 14.484 28.961 1.00 0.00 -TER -ATOM 1294 O WAT 227 9.469 6.603 10.371 1.00 0.00 -ATOM 1295 H1 WAT 227 8.926 6.841 10.187 1.00 0.00 -ATOM 1296 H2 WAT 227 9.510 6.002 10.515 1.00 0.00 -TER -ATOM 1297 O WAT 228 2.853 20.849 20.216 1.00 0.00 -ATOM 1298 H1 WAT 228 3.262 21.047 20.639 1.00 0.00 -ATOM 1299 H2 WAT 228 2.925 20.293 19.951 1.00 0.00 -TER -ATOM 1300 O WAT 229 1.105 1.046 22.360 1.00 0.00 -ATOM 1301 H1 WAT 229 1.688 1.162 22.182 1.00 0.00 -ATOM 1302 H2 WAT 229 0.706 0.787 21.963 1.00 0.00 -TER -ATOM 1303 O WAT 230 24.339 29.398 18.606 1.00 0.00 -ATOM 1304 H1 WAT 230 24.520 29.958 18.801 1.00 0.00 -ATOM 1305 H2 WAT 230 23.735 29.273 18.539 1.00 0.00 -TER -ATOM 1306 O WAT 231 18.371 23.092 8.025 1.00 0.00 -ATOM 1307 H1 WAT 231 18.357 22.472 8.013 1.00 0.00 -ATOM 1308 H2 WAT 231 18.796 23.386 8.368 1.00 0.00 -TER -ATOM 1309 O WAT 232 25.729 24.346 22.597 1.00 0.00 -ATOM 1310 H1 WAT 232 26.344 24.272 22.579 1.00 0.00 -ATOM 1311 H2 WAT 232 25.484 24.915 22.585 1.00 0.00 -TER -ATOM 1312 O WAT 233 3.590 22.156 1.722 1.00 0.00 -ATOM 1313 H1 WAT 233 3.867 21.659 1.475 1.00 0.00 -ATOM 1314 H2 WAT 233 3.932 22.609 1.971 1.00 0.00 -TER -ATOM 1315 O WAT 234 28.881 13.301 29.009 1.00 0.00 -ATOM 1316 H1 WAT 234 28.651 12.734 29.112 1.00 0.00 -ATOM 1317 H2 WAT 234 29.479 13.371 28.865 1.00 0.00 -TER -ATOM 1318 O WAT 235 3.508 29.958 14.091 1.00 0.00 -ATOM 1319 H1 WAT 235 2.890 30.010 14.120 1.00 0.00 -ATOM 1320 H2 WAT 235 3.783 29.431 14.267 1.00 0.00 -TER -ATOM 1321 O WAT 236 6.284 6.677 23.973 1.00 0.00 -ATOM 1322 H1 WAT 236 5.895 6.196 24.003 1.00 0.00 -ATOM 1323 H2 WAT 236 6.062 7.254 23.923 1.00 0.00 -TER -ATOM 1324 O WAT 237 22.476 15.199 23.889 1.00 0.00 -ATOM 1325 H1 WAT 237 22.105 15.638 24.122 1.00 0.00 -ATOM 1326 H2 WAT 237 22.286 14.852 23.412 1.00 0.00 -TER -ATOM 1327 O WAT 238 12.998 19.708 29.468 1.00 0.00 -ATOM 1328 H1 WAT 238 12.382 19.648 29.507 1.00 0.00 -ATOM 1329 H2 WAT 238 13.253 20.272 29.426 1.00 0.00 -TER -ATOM 1330 O WAT 239 7.325 3.767 5.114 1.00 0.00 -ATOM 1331 H1 WAT 239 7.306 3.483 4.563 1.00 0.00 -ATOM 1332 H2 WAT 239 7.849 3.765 5.446 1.00 0.00 -TER -ATOM 1333 O WAT 240 2.007 20.693 2.684 1.00 0.00 -ATOM 1334 H1 WAT 240 1.650 20.601 3.182 1.00 0.00 -ATOM 1335 H2 WAT 240 2.487 20.316 2.572 1.00 0.00 -TER -ATOM 1336 O WAT 241 18.038 9.570 19.615 1.00 0.00 -ATOM 1337 H1 WAT 241 17.511 9.244 19.640 1.00 0.00 -ATOM 1338 H2 WAT 241 18.054 10.109 19.308 1.00 0.00 -TER -ATOM 1339 O WAT 242 15.756 27.075 1.877 1.00 0.00 -ATOM 1340 H1 WAT 242 15.254 27.413 2.013 1.00 0.00 -ATOM 1341 H2 WAT 242 16.285 27.356 1.716 1.00 0.00 -TER -ATOM 1342 O WAT 243 20.803 19.919 18.730 1.00 0.00 -ATOM 1343 H1 WAT 243 21.329 20.059 18.433 1.00 0.00 -ATOM 1344 H2 WAT 243 20.674 19.329 18.870 1.00 0.00 -TER -ATOM 1345 O WAT 244 16.014 22.081 5.932 1.00 0.00 -ATOM 1346 H1 WAT 244 15.960 22.669 6.120 1.00 0.00 -ATOM 1347 H2 WAT 244 16.574 21.817 5.898 1.00 0.00 -TER -ATOM 1348 O WAT 245 25.389 24.858 6.701 1.00 0.00 -ATOM 1349 H1 WAT 245 25.922 25.174 6.686 1.00 0.00 -ATOM 1350 H2 WAT 245 25.396 24.238 6.694 1.00 0.00 -TER -ATOM 1351 O WAT 246 26.413 17.039 1.330 1.00 0.00 -ATOM 1352 H1 WAT 246 25.970 17.144 0.909 1.00 0.00 -ATOM 1353 H2 WAT 246 26.263 16.819 1.890 1.00 0.00 -TER -ATOM 1354 O WAT 247 16.293 5.030 12.568 1.00 0.00 -ATOM 1355 H1 WAT 247 16.559 5.230 13.092 1.00 0.00 -ATOM 1356 H2 WAT 247 16.392 5.332 12.036 1.00 0.00 -TER -ATOM 1357 O WAT 248 19.640 26.085 16.937 1.00 0.00 -ATOM 1358 H1 WAT 248 19.575 26.693 17.043 1.00 0.00 -ATOM 1359 H2 WAT 248 19.153 25.750 16.749 1.00 0.00 -TER -ATOM 1360 O WAT 249 21.497 19.780 22.394 1.00 0.00 -ATOM 1361 H1 WAT 249 21.290 20.125 22.866 1.00 0.00 -ATOM 1362 H2 WAT 249 22.102 19.654 22.344 1.00 0.00 -TER -ATOM 1363 O WAT 250 23.650 1.399 0.630 1.00 0.00 -ATOM 1364 H1 WAT 250 23.438 1.184 1.171 1.00 0.00 -ATOM 1365 H2 WAT 250 23.902 1.964 0.598 1.00 0.00 -TER -ATOM 1366 O WAT 251 18.676 17.918 20.122 1.00 0.00 -ATOM 1367 H1 WAT 251 18.321 18.193 19.695 1.00 0.00 -ATOM 1368 H2 WAT 251 18.606 17.313 20.241 1.00 0.00 -TER -ATOM 1369 O WAT 252 3.433 14.549 10.703 1.00 0.00 -ATOM 1370 H1 WAT 252 3.051 14.061 10.742 1.00 0.00 -ATOM 1371 H2 WAT 252 3.205 15.124 10.734 1.00 0.00 -TER -ATOM 1372 O WAT 253 29.396 24.308 16.919 1.00 0.00 -ATOM 1373 H1 WAT 253 29.639 23.938 17.353 1.00 0.00 -ATOM 1374 H2 WAT 253 29.632 24.873 16.825 1.00 0.00 -TER -ATOM 1375 O WAT 254 12.737 19.899 8.991 1.00 0.00 -ATOM 1376 H1 WAT 254 12.145 19.766 8.863 1.00 0.00 -ATOM 1377 H2 WAT 254 13.110 19.461 9.224 1.00 0.00 -TER -ATOM 1378 O WAT 255 28.712 7.874 13.432 1.00 0.00 -ATOM 1379 H1 WAT 255 29.027 8.040 13.939 1.00 0.00 -ATOM 1380 H2 WAT 255 28.882 7.371 13.111 1.00 0.00 -TER -ATOM 1381 O WAT 256 23.887 17.649 22.875 1.00 0.00 -ATOM 1382 H1 WAT 256 23.538 17.971 23.274 1.00 0.00 -ATOM 1383 H2 WAT 256 23.755 17.054 22.758 1.00 0.00 -TER -ATOM 1384 O WAT 257 8.460 20.196 19.801 1.00 0.00 -ATOM 1385 H1 WAT 257 8.109 20.516 19.402 1.00 0.00 -ATOM 1386 H2 WAT 257 8.516 19.582 19.741 1.00 0.00 -TER -ATOM 1387 O WAT 258 10.358 16.035 0.290 1.00 0.00 -ATOM 1388 H1 WAT 258 10.736 16.427 -0.006 1.00 0.00 -ATOM 1389 H2 WAT 258 9.853 15.815 0.005 1.00 0.00 -TER -ATOM 1390 O WAT 259 27.082 4.144 16.545 1.00 0.00 -ATOM 1391 H1 WAT 259 26.898 4.726 16.653 1.00 0.00 -ATOM 1392 H2 WAT 259 27.679 3.989 16.615 1.00 0.00 -TER -ATOM 1393 O WAT 260 27.925 11.926 7.008 1.00 0.00 -ATOM 1394 H1 WAT 260 27.775 11.326 6.960 1.00 0.00 -ATOM 1395 H2 WAT 260 27.479 12.357 7.021 1.00 0.00 -TER -ATOM 1396 O WAT 261 18.300 22.673 2.337 1.00 0.00 -ATOM 1397 H1 WAT 261 18.919 22.666 2.295 1.00 0.00 -ATOM 1398 H2 WAT 261 18.000 23.213 2.391 1.00 0.00 -TER -ATOM 1399 O WAT 262 15.544 23.387 20.394 1.00 0.00 -ATOM 1400 H1 WAT 262 15.894 23.834 20.144 1.00 0.00 -ATOM 1401 H2 WAT 262 15.001 23.237 20.134 1.00 0.00 -TER -ATOM 1402 O WAT 263 11.368 26.143 11.684 1.00 0.00 -ATOM 1403 H1 WAT 263 11.950 25.937 11.740 1.00 0.00 -ATOM 1404 H2 WAT 263 11.042 26.292 12.189 1.00 0.00 -TER -ATOM 1405 O WAT 264 8.874 10.116 3.569 1.00 0.00 -ATOM 1406 H1 WAT 264 8.648 10.592 3.242 1.00 0.00 -ATOM 1407 H2 WAT 264 8.495 9.774 3.922 1.00 0.00 -TER -ATOM 1408 O WAT 265 0.961 15.819 25.083 1.00 0.00 -ATOM 1409 H1 WAT 265 1.550 15.789 25.275 1.00 0.00 -ATOM 1410 H2 WAT 265 0.714 16.366 24.926 1.00 0.00 -TER -ATOM 1411 O WAT 266 2.084 9.051 26.728 1.00 0.00 -ATOM 1412 H1 WAT 266 2.318 9.431 26.297 1.00 0.00 -ATOM 1413 H2 WAT 266 2.207 8.444 26.705 1.00 0.00 -TER -ATOM 1414 O WAT 267 27.534 16.432 3.529 1.00 0.00 -ATOM 1415 H1 WAT 267 27.923 16.914 3.507 1.00 0.00 -ATOM 1416 H2 WAT 267 27.757 15.854 3.549 1.00 0.00 -TER -ATOM 1417 O WAT 268 12.242 24.060 27.307 1.00 0.00 -ATOM 1418 H1 WAT 268 12.383 23.699 27.792 1.00 0.00 -ATOM 1419 H2 WAT 268 12.002 23.809 26.794 1.00 0.00 -TER -ATOM 1420 O WAT 269 17.208 19.586 18.428 1.00 0.00 -ATOM 1421 H1 WAT 269 17.298 19.877 18.969 1.00 0.00 -ATOM 1422 H2 WAT 269 17.677 19.287 18.155 1.00 0.00 -TER -ATOM 1423 O WAT 270 17.239 24.601 1.397 1.00 0.00 -ATOM 1424 H1 WAT 270 16.816 24.951 1.110 1.00 0.00 -ATOM 1425 H2 WAT 270 17.062 24.109 1.730 1.00 0.00 -TER -ATOM 1426 O WAT 271 19.284 24.358 2.679 1.00 0.00 -ATOM 1427 H1 WAT 271 18.824 24.476 2.280 1.00 0.00 -ATOM 1428 H2 WAT 271 19.567 24.825 2.973 1.00 0.00 -TER -ATOM 1429 O WAT 272 13.609 21.370 5.906 1.00 0.00 -ATOM 1430 H1 WAT 272 13.700 21.521 5.312 1.00 0.00 -ATOM 1431 H2 WAT 272 13.114 21.033 6.068 1.00 0.00 -TER -ATOM 1432 O WAT 273 22.843 21.856 21.414 1.00 0.00 -ATOM 1433 H1 WAT 273 23.276 22.032 21.822 1.00 0.00 -ATOM 1434 H2 WAT 273 22.862 22.065 20.831 1.00 0.00 -TER -ATOM 1435 O WAT 274 23.938 1.418 20.331 1.00 0.00 -ATOM 1436 H1 WAT 274 23.516 1.277 19.899 1.00 0.00 -ATOM 1437 H2 WAT 274 24.518 1.557 20.164 1.00 0.00 -TER -ATOM 1438 O WAT 275 13.373 15.019 19.450 1.00 0.00 -ATOM 1439 H1 WAT 275 13.682 14.941 18.918 1.00 0.00 -ATOM 1440 H2 WAT 275 13.604 14.794 19.979 1.00 0.00 -TER -ATOM 1441 O WAT 276 28.716 26.838 14.769 1.00 0.00 -ATOM 1442 H1 WAT 276 29.169 26.470 14.977 1.00 0.00 -ATOM 1443 H2 WAT 276 28.123 26.695 14.882 1.00 0.00 -TER -ATOM 1444 O WAT 277 13.293 4.298 11.303 1.00 0.00 -ATOM 1445 H1 WAT 277 12.945 4.743 11.048 1.00 0.00 -ATOM 1446 H2 WAT 277 13.910 4.359 11.323 1.00 0.00 -TER -ATOM 1447 O WAT 278 1.812 13.323 17.235 1.00 0.00 -ATOM 1448 H1 WAT 278 1.893 13.812 16.863 1.00 0.00 -ATOM 1449 H2 WAT 278 1.672 13.408 17.833 1.00 0.00 -TER -ATOM 1450 O WAT 279 5.880 23.071 6.159 1.00 0.00 -ATOM 1451 H1 WAT 279 6.271 23.252 6.605 1.00 0.00 -ATOM 1452 H2 WAT 279 5.946 22.513 5.897 1.00 0.00 -TER -ATOM 1453 O WAT 280 14.525 17.125 4.048 1.00 0.00 -ATOM 1454 H1 WAT 280 14.762 17.698 4.039 1.00 0.00 -ATOM 1455 H2 WAT 280 14.903 16.633 4.052 1.00 0.00 -TER -ATOM 1456 O WAT 281 2.938 3.590 4.371 1.00 0.00 -ATOM 1457 H1 WAT 281 3.495 3.763 4.162 1.00 0.00 -ATOM 1458 H2 WAT 281 2.713 3.030 4.229 1.00 0.00 -TER -ATOM 1459 O WAT 282 28.649 11.960 18.302 1.00 0.00 -ATOM 1460 H1 WAT 282 29.118 12.045 18.698 1.00 0.00 -ATOM 1461 H2 WAT 282 28.530 11.393 18.079 1.00 0.00 -TER -ATOM 1462 O WAT 283 14.193 5.432 19.857 1.00 0.00 -ATOM 1463 H1 WAT 283 13.684 5.083 19.796 1.00 0.00 -ATOM 1464 H2 WAT 283 14.142 6.049 19.901 1.00 0.00 -TER -ATOM 1465 O WAT 284 28.261 5.332 12.141 1.00 0.00 -ATOM 1466 H1 WAT 284 28.738 5.322 11.746 1.00 0.00 -ATOM 1467 H2 WAT 284 27.898 5.834 12.177 1.00 0.00 -TER -ATOM 1468 O WAT 285 22.725 2.454 25.350 1.00 0.00 -ATOM 1469 H1 WAT 285 22.739 2.565 25.960 1.00 0.00 -ATOM 1470 H2 WAT 285 22.246 2.650 25.009 1.00 0.00 -TER -ATOM 1471 O WAT 286 28.916 4.582 28.675 1.00 0.00 -ATOM 1472 H1 WAT 286 28.660 5.094 28.913 1.00 0.00 -ATOM 1473 H2 WAT 286 29.437 4.352 28.921 1.00 0.00 -TER -ATOM 1474 O WAT 287 17.086 3.059 8.809 1.00 0.00 -ATOM 1475 H1 WAT 287 17.696 3.036 8.918 1.00 0.00 -ATOM 1476 H2 WAT 287 16.719 2.597 8.999 1.00 0.00 -TER -ATOM 1477 O WAT 288 12.092 7.128 21.465 1.00 0.00 -ATOM 1478 H1 WAT 288 12.158 7.726 21.616 1.00 0.00 -ATOM 1479 H2 WAT 288 12.571 6.739 21.521 1.00 0.00 -TER -ATOM 1480 O WAT 289 19.414 7.884 12.026 1.00 0.00 -ATOM 1481 H1 WAT 289 20.003 8.001 11.870 1.00 0.00 -ATOM 1482 H2 WAT 289 19.131 8.235 12.452 1.00 0.00 -TER -ATOM 1483 O WAT 290 22.557 11.689 23.946 1.00 0.00 -ATOM 1484 H1 WAT 290 22.262 11.348 24.371 1.00 0.00 -ATOM 1485 H2 WAT 290 22.746 12.263 24.086 1.00 0.00 -TER -ATOM 1486 O WAT 291 8.298 13.401 24.255 1.00 0.00 -ATOM 1487 H1 WAT 291 8.835 13.210 24.011 1.00 0.00 -ATOM 1488 H2 WAT 291 8.282 13.910 24.609 1.00 0.00 -TER -ATOM 1489 O WAT 292 6.620 2.528 11.350 1.00 0.00 -ATOM 1490 H1 WAT 292 6.558 2.861 11.869 1.00 0.00 -ATOM 1491 H2 WAT 292 6.566 1.910 11.369 1.00 0.00 -TER -ATOM 1492 O WAT 293 17.626 1.625 23.721 1.00 0.00 -ATOM 1493 H1 WAT 293 17.878 1.314 23.247 1.00 0.00 -ATOM 1494 H2 WAT 293 17.990 1.917 24.130 1.00 0.00 -TER -ATOM 1495 O WAT 294 19.725 16.475 1.176 1.00 0.00 -ATOM 1496 H1 WAT 294 20.083 16.944 1.365 1.00 0.00 -ATOM 1497 H2 WAT 294 19.936 15.892 1.206 1.00 0.00 -TER -ATOM 1498 O WAT 295 24.744 18.171 0.094 1.00 0.00 -ATOM 1499 H1 WAT 295 24.367 18.653 -0.003 1.00 0.00 -ATOM 1500 H2 WAT 295 24.539 17.593 0.001 1.00 0.00 -TER -ATOM 1501 O WAT 296 13.423 11.277 24.303 1.00 0.00 -ATOM 1502 H1 WAT 296 13.058 10.900 24.633 1.00 0.00 -ATOM 1503 H2 WAT 296 13.195 11.578 23.812 1.00 0.00 -TER -ATOM 1504 O WAT 297 23.175 16.667 19.401 1.00 0.00 -ATOM 1505 H1 WAT 297 23.750 16.736 19.622 1.00 0.00 -ATOM 1506 H2 WAT 297 22.777 16.287 19.685 1.00 0.00 -TER -ATOM 1507 O WAT 298 5.010 22.231 19.698 1.00 0.00 -ATOM 1508 H1 WAT 298 4.623 22.714 19.738 1.00 0.00 -ATOM 1509 H2 WAT 298 4.878 21.702 19.992 1.00 0.00 -TER -ATOM 1510 O WAT 299 10.711 11.640 7.939 1.00 0.00 -ATOM 1511 H1 WAT 299 11.186 11.904 8.238 1.00 0.00 -ATOM 1512 H2 WAT 299 10.130 11.739 8.131 1.00 0.00 -TER -ATOM 1513 O WAT 300 8.968 18.662 8.167 1.00 0.00 -ATOM 1514 H1 WAT 300 9.276 18.125 8.132 1.00 0.00 -ATOM 1515 H2 WAT 300 9.279 19.197 8.199 1.00 0.00 -TER -ATOM 1516 O WAT 301 8.826 12.046 8.656 1.00 0.00 -ATOM 1517 H1 WAT 301 8.630 12.010 8.069 1.00 0.00 -ATOM 1518 H2 WAT 301 8.481 11.807 9.113 1.00 0.00 -TER -ATOM 1519 O WAT 302 26.126 18.383 12.488 1.00 0.00 -ATOM 1520 H1 WAT 302 26.352 17.822 12.351 1.00 0.00 -ATOM 1521 H2 WAT 302 25.515 18.462 12.560 1.00 0.00 -TER -ATOM 1522 O WAT 303 14.550 1.109 7.770 1.00 0.00 -ATOM 1523 H1 WAT 303 15.166 1.151 7.709 1.00 0.00 -ATOM 1524 H2 WAT 303 14.300 0.618 8.055 1.00 0.00 -TER -ATOM 1525 O WAT 304 29.426 17.866 5.758 1.00 0.00 -ATOM 1526 H1 WAT 304 29.644 18.430 5.893 1.00 0.00 -ATOM 1527 H2 WAT 304 29.800 17.373 5.794 1.00 0.00 -TER -ATOM 1528 O WAT 305 28.855 15.742 8.818 1.00 0.00 -ATOM 1529 H1 WAT 305 29.378 16.032 8.981 1.00 0.00 -ATOM 1530 H2 WAT 305 28.334 16.068 8.732 1.00 0.00 -TER -ATOM 1531 O WAT 306 23.268 3.901 26.053 1.00 0.00 -ATOM 1532 H1 WAT 306 23.132 3.879 25.448 1.00 0.00 -ATOM 1533 H2 WAT 306 23.367 4.448 26.329 1.00 0.00 -TER -ATOM 1534 O WAT 307 26.599 3.667 3.968 1.00 0.00 -ATOM 1535 H1 WAT 307 27.207 3.575 3.891 1.00 0.00 -ATOM 1536 H2 WAT 307 26.243 3.812 3.481 1.00 0.00 -TER -ATOM 1537 O WAT 308 0.609 17.276 14.283 1.00 0.00 -ATOM 1538 H1 WAT 308 1.083 17.632 14.102 1.00 0.00 -ATOM 1539 H2 WAT 308 0.533 16.712 14.037 1.00 0.00 -TER -ATOM 1540 O WAT 309 0.564 15.970 8.084 1.00 0.00 -ATOM 1541 H1 WAT 309 0.033 15.712 8.275 1.00 0.00 -ATOM 1542 H2 WAT 309 0.803 15.815 7.533 1.00 0.00 -TER -ATOM 1543 O WAT 310 14.595 15.208 24.882 1.00 0.00 -ATOM 1544 H1 WAT 310 15.004 15.607 24.639 1.00 0.00 -ATOM 1545 H2 WAT 310 14.795 14.712 25.196 1.00 0.00 -TER -ATOM 1546 O WAT 311 12.016 2.468 11.444 1.00 0.00 -ATOM 1547 H1 WAT 311 12.307 2.898 11.783 1.00 0.00 -ATOM 1548 H2 WAT 311 11.398 2.424 11.465 1.00 0.00 -TER -ATOM 1549 O WAT 312 9.839 14.237 24.536 1.00 0.00 -ATOM 1550 H1 WAT 312 10.320 14.315 24.152 1.00 0.00 -ATOM 1551 H2 WAT 312 9.515 14.729 24.729 1.00 0.00 -TER -ATOM 1552 O WAT 313 11.665 8.004 24.112 1.00 0.00 -ATOM 1553 H1 WAT 313 11.991 7.937 23.590 1.00 0.00 -ATOM 1554 H2 WAT 313 11.323 7.534 24.327 1.00 0.00 -TER -ATOM 1555 O WAT 314 19.806 27.659 1.647 1.00 0.00 -ATOM 1556 H1 WAT 314 19.540 28.199 1.795 1.00 0.00 -ATOM 1557 H2 WAT 314 20.423 27.601 1.668 1.00 0.00 -TER -ATOM 1558 O WAT 315 24.078 27.908 29.789 1.00 0.00 -ATOM 1559 H1 WAT 315 23.999 28.520 29.733 1.00 0.00 -ATOM 1560 H2 WAT 315 24.646 27.664 29.748 1.00 0.00 -TER -ATOM 1561 O WAT 316 23.419 7.812 5.352 1.00 0.00 -ATOM 1562 H1 WAT 316 22.871 7.772 5.065 1.00 0.00 -ATOM 1563 H2 WAT 316 23.490 8.197 5.832 1.00 0.00 -TER -ATOM 1564 O WAT 317 22.774 16.179 15.619 1.00 0.00 -ATOM 1565 H1 WAT 317 22.986 16.447 16.137 1.00 0.00 -ATOM 1566 H2 WAT 317 23.069 16.267 15.081 1.00 0.00 -TER -ATOM 1567 O WAT 318 27.431 25.149 16.756 1.00 0.00 -ATOM 1568 H1 WAT 318 27.971 25.317 17.010 1.00 0.00 -ATOM 1569 H2 WAT 318 27.059 25.578 16.506 1.00 0.00 -TER -ATOM 1570 O WAT 319 13.373 28.852 10.267 1.00 0.00 -ATOM 1571 H1 WAT 319 12.791 29.063 10.248 1.00 0.00 -ATOM 1572 H2 WAT 319 13.664 28.697 9.741 1.00 0.00 -TER -ATOM 1573 O WAT 320 0.160 25.289 13.384 1.00 0.00 -ATOM 1574 H1 WAT 320 0.001 25.042 13.929 1.00 0.00 -ATOM 1575 H2 WAT 320 0.314 25.889 13.348 1.00 0.00 -TER -ATOM 1576 O WAT 321 20.173 27.476 3.657 1.00 0.00 -ATOM 1577 H1 WAT 321 19.625 27.716 3.821 1.00 0.00 -ATOM 1578 H2 WAT 321 20.212 26.882 3.486 1.00 0.00 -TER -ATOM 1579 O WAT 322 10.274 18.114 11.712 1.00 0.00 -ATOM 1580 H1 WAT 322 9.838 18.552 11.657 1.00 0.00 -ATOM 1581 H2 WAT 322 10.179 17.550 11.472 1.00 0.00 -TER -ATOM 1582 O WAT 323 19.698 9.867 18.710 1.00 0.00 -ATOM 1583 H1 WAT 323 19.539 10.046 18.138 1.00 0.00 -ATOM 1584 H2 WAT 323 19.829 10.292 19.143 1.00 0.00 -TER -ATOM 1585 O WAT 324 7.377 11.797 3.628 1.00 0.00 -ATOM 1586 H1 WAT 324 7.046 12.314 3.715 1.00 0.00 -ATOM 1587 H2 WAT 324 7.994 11.830 3.572 1.00 0.00 -TER -ATOM 1588 O WAT 325 9.216 19.752 21.991 1.00 0.00 -ATOM 1589 H1 WAT 325 8.868 20.229 22.182 1.00 0.00 -ATOM 1590 H2 WAT 325 8.964 19.188 21.934 1.00 0.00 -TER -ATOM 1591 O WAT 326 18.147 10.790 13.109 1.00 0.00 -ATOM 1592 H1 WAT 326 18.249 11.272 13.486 1.00 0.00 -ATOM 1593 H2 WAT 326 18.621 10.435 12.926 1.00 0.00 -TER -ATOM 1594 O WAT 327 21.505 28.754 10.949 1.00 0.00 -ATOM 1595 H1 WAT 327 22.062 29.027 10.955 1.00 0.00 -ATOM 1596 H2 WAT 327 20.990 29.100 10.948 1.00 0.00 -TER -ATOM 1597 O WAT 328 6.156 22.205 15.179 1.00 0.00 -ATOM 1598 H1 WAT 328 6.042 22.808 15.093 1.00 0.00 -ATOM 1599 H2 WAT 328 6.708 22.022 15.394 1.00 0.00 -TER -ATOM 1600 O WAT 329 24.558 22.849 26.581 1.00 0.00 -ATOM 1601 H1 WAT 329 25.119 22.586 26.563 1.00 0.00 -ATOM 1602 H2 WAT 329 24.409 23.290 26.171 1.00 0.00 -TER -ATOM 1603 O WAT 330 21.544 2.647 8.585 1.00 0.00 -ATOM 1604 H1 WAT 330 21.677 2.688 9.189 1.00 0.00 -ATOM 1605 H2 WAT 330 21.233 3.105 8.304 1.00 0.00 -TER -ATOM 1606 O WAT 331 26.943 16.535 20.992 1.00 0.00 -ATOM 1607 H1 WAT 331 27.217 15.985 21.072 1.00 0.00 -ATOM 1608 H2 WAT 331 26.340 16.564 20.852 1.00 0.00 -TER -ATOM 1609 O WAT 332 15.901 18.300 21.007 1.00 0.00 -ATOM 1610 H1 WAT 332 16.367 17.892 21.008 1.00 0.00 -ATOM 1611 H2 WAT 332 16.005 18.889 20.843 1.00 0.00 -TER -ATOM 1612 O WAT 333 23.674 3.755 28.723 1.00 0.00 -ATOM 1613 H1 WAT 333 23.707 4.332 28.947 1.00 0.00 -ATOM 1614 H2 WAT 333 23.171 3.409 28.830 1.00 0.00 -TER -ATOM 1615 O WAT 334 4.727 27.800 8.117 1.00 0.00 -ATOM 1616 H1 WAT 334 5.186 27.386 8.166 1.00 0.00 -ATOM 1617 H2 WAT 334 4.834 28.398 8.243 1.00 0.00 -TER -ATOM 1618 O WAT 335 29.003 28.688 20.851 1.00 0.00 -ATOM 1619 H1 WAT 335 28.499 28.395 21.063 1.00 0.00 -ATOM 1620 H2 WAT 335 29.556 28.409 20.871 1.00 0.00 -TER -ATOM 1621 O WAT 336 8.645 5.120 29.432 1.00 0.00 -ATOM 1622 H1 WAT 336 8.121 5.388 29.627 1.00 0.00 -ATOM 1623 H2 WAT 336 9.174 5.444 29.422 1.00 0.00 -TER -ATOM 1624 O WAT 337 14.931 29.009 16.051 1.00 0.00 -ATOM 1625 H1 WAT 337 14.479 29.012 15.627 1.00 0.00 -ATOM 1626 H2 WAT 337 14.798 29.117 16.647 1.00 0.00 -TER -ATOM 1627 O WAT 338 13.252 9.582 6.382 1.00 0.00 -ATOM 1628 H1 WAT 338 13.646 9.533 6.858 1.00 0.00 -ATOM 1629 H2 WAT 338 13.044 9.071 6.099 1.00 0.00 -TER -ATOM 1630 O WAT 339 22.853 25.100 25.541 1.00 0.00 -ATOM 1631 H1 WAT 339 22.929 25.705 25.651 1.00 0.00 -ATOM 1632 H2 WAT 339 23.275 24.789 25.209 1.00 0.00 -TER -ATOM 1633 O WAT 340 1.678 19.415 27.067 1.00 0.00 -ATOM 1634 H1 WAT 340 1.217 19.194 26.716 1.00 0.00 -ATOM 1635 H2 WAT 340 1.996 19.032 27.437 1.00 0.00 -TER -ATOM 1636 O WAT 341 20.608 9.786 3.184 1.00 0.00 -ATOM 1637 H1 WAT 341 20.887 10.286 3.421 1.00 0.00 -ATOM 1638 H2 WAT 341 20.914 9.249 3.146 1.00 0.00 -TER -ATOM 1639 O WAT 342 16.261 26.474 9.942 1.00 0.00 -ATOM 1640 H1 WAT 342 16.131 26.124 9.447 1.00 0.00 -ATOM 1641 H2 WAT 342 16.840 26.676 10.035 1.00 0.00 -TER -ATOM 1642 O WAT 343 7.134 23.314 3.639 1.00 0.00 -ATOM 1643 H1 WAT 343 7.033 23.399 3.033 1.00 0.00 -ATOM 1644 H2 WAT 343 7.594 22.944 3.828 1.00 0.00 -TER -ATOM 1645 O WAT 344 14.152 4.526 13.516 1.00 0.00 -ATOM 1646 H1 WAT 344 14.695 4.240 13.421 1.00 0.00 -ATOM 1647 H2 WAT 344 13.807 4.703 13.033 1.00 0.00 -TER -ATOM 1648 O WAT 345 15.266 7.059 18.432 1.00 0.00 -ATOM 1649 H1 WAT 345 14.991 7.571 18.648 1.00 0.00 -ATOM 1650 H2 WAT 345 14.957 6.677 18.053 1.00 0.00 -TER -ATOM 1651 O WAT 346 21.265 0.224 3.876 1.00 0.00 -ATOM 1652 H1 WAT 346 21.722 0.516 3.574 1.00 0.00 -ATOM 1653 H2 WAT 346 20.674 0.347 3.738 1.00 0.00 -TER -ATOM 1654 O WAT 347 28.293 11.326 11.086 1.00 0.00 -ATOM 1655 H1 WAT 347 28.441 11.927 11.115 1.00 0.00 -ATOM 1656 H2 WAT 347 27.722 11.139 11.238 1.00 0.00 -TER -ATOM 1657 O WAT 348 7.123 20.378 0.136 1.00 0.00 -ATOM 1658 H1 WAT 348 7.074 20.996 0.131 1.00 0.00 -ATOM 1659 H2 WAT 348 6.653 20.027 -0.065 1.00 0.00 -TER -ATOM 1660 O WAT 349 3.363 11.313 12.998 1.00 0.00 -ATOM 1661 H1 WAT 349 3.872 11.639 12.859 1.00 0.00 -ATOM 1662 H2 WAT 349 3.401 10.701 13.085 1.00 0.00 -TER -ATOM 1663 O WAT 350 0.493 2.806 5.076 1.00 0.00 -ATOM 1664 H1 WAT 350 0.566 2.468 4.561 1.00 0.00 -ATOM 1665 H2 WAT 350 0.001 3.178 5.135 1.00 0.00 -TER -ATOM 1666 O WAT 351 27.717 2.818 15.668 1.00 0.00 -ATOM 1667 H1 WAT 351 27.748 2.591 15.092 1.00 0.00 -ATOM 1668 H2 WAT 351 27.600 2.439 16.145 1.00 0.00 -TER -ATOM 1669 O WAT 352 21.421 16.272 2.282 1.00 0.00 -ATOM 1670 H1 WAT 352 21.225 15.894 1.831 1.00 0.00 -ATOM 1671 H2 WAT 352 21.060 16.384 2.773 1.00 0.00 -TER -ATOM 1672 O WAT 353 21.447 28.076 16.573 1.00 0.00 -ATOM 1673 H1 WAT 353 21.251 28.224 17.142 1.00 0.00 -ATOM 1674 H2 WAT 353 21.919 28.386 16.317 1.00 0.00 -TER -ATOM 1675 O WAT 354 22.841 14.149 2.891 1.00 0.00 -ATOM 1676 H1 WAT 354 22.743 13.565 2.709 1.00 0.00 -ATOM 1677 H2 WAT 354 22.772 14.303 3.488 1.00 0.00 -TER -ATOM 1678 O WAT 355 14.216 23.520 2.677 1.00 0.00 -ATOM 1679 H1 WAT 355 14.017 23.359 2.112 1.00 0.00 -ATOM 1680 H2 WAT 355 14.785 23.360 2.863 1.00 0.00 -TER -ATOM 1681 O WAT 356 7.833 13.498 19.808 1.00 0.00 -ATOM 1682 H1 WAT 356 7.430 13.039 19.915 1.00 0.00 -ATOM 1683 H2 WAT 356 7.838 13.785 19.258 1.00 0.00 -TER -ATOM 1684 O WAT 357 3.689 8.740 27.927 1.00 0.00 -ATOM 1685 H1 WAT 357 3.167 8.420 27.830 1.00 0.00 -ATOM 1686 H2 WAT 357 4.219 8.441 28.046 1.00 0.00 -TER -ATOM 1687 O WAT 358 20.024 25.815 25.915 1.00 0.00 -ATOM 1688 H1 WAT 358 20.378 26.323 25.902 1.00 0.00 -ATOM 1689 H2 WAT 358 19.407 25.867 25.943 1.00 0.00 -TER -ATOM 1690 O WAT 359 0.987 7.367 2.298 1.00 0.00 -ATOM 1691 H1 WAT 359 0.413 7.600 2.313 1.00 0.00 -ATOM 1692 H2 WAT 359 1.458 7.715 2.095 1.00 0.00 -TER -ATOM 1693 O WAT 360 22.977 15.416 1.544 1.00 0.00 -ATOM 1694 H1 WAT 360 23.471 15.773 1.432 1.00 0.00 -ATOM 1695 H2 WAT 360 23.039 14.799 1.562 1.00 0.00 -TER -ATOM 1696 O WAT 361 27.650 8.602 26.278 1.00 0.00 -ATOM 1697 H1 WAT 361 27.067 8.785 26.174 1.00 0.00 -ATOM 1698 H2 WAT 361 27.965 8.303 25.835 1.00 0.00 -TER -ATOM 1699 O WAT 362 2.592 4.476 5.673 1.00 0.00 -ATOM 1700 H1 WAT 362 3.108 4.138 5.727 1.00 0.00 -ATOM 1701 H2 WAT 362 2.099 4.246 5.376 1.00 0.00 -TER -ATOM 1702 O WAT 363 3.629 12.864 16.496 1.00 0.00 -ATOM 1703 H1 WAT 363 4.031 12.947 16.031 1.00 0.00 -ATOM 1704 H2 WAT 363 3.467 13.342 16.855 1.00 0.00 -TER -ATOM 1705 O WAT 364 27.997 27.358 3.979 1.00 0.00 -ATOM 1706 H1 WAT 364 28.167 26.765 3.917 1.00 0.00 -ATOM 1707 H2 WAT 364 27.777 27.670 3.491 1.00 0.00 -TER -ATOM 1708 O WAT 365 1.984 12.846 24.683 1.00 0.00 -ATOM 1709 H1 WAT 365 2.589 12.711 24.676 1.00 0.00 -ATOM 1710 H2 WAT 365 1.565 12.390 24.711 1.00 0.00 -TER -ATOM 1711 O WAT 366 27.829 5.340 15.186 1.00 0.00 -ATOM 1712 H1 WAT 366 28.174 5.326 14.672 1.00 0.00 -ATOM 1713 H2 WAT 366 27.350 5.731 15.228 1.00 0.00 -TER -ATOM 1714 O WAT 367 0.303 25.797 8.798 1.00 0.00 -ATOM 1715 H1 WAT 367 0.619 25.280 8.670 1.00 0.00 -ATOM 1716 H2 WAT 367 0.014 26.106 8.344 1.00 0.00 -TER -ATOM 1717 O WAT 368 26.038 9.385 7.300 1.00 0.00 -ATOM 1718 H1 WAT 368 26.499 8.972 7.347 1.00 0.00 -ATOM 1719 H2 WAT 368 26.130 9.973 7.474 1.00 0.00 -TER -ATOM 1720 O WAT 369 0.114 7.495 27.317 1.00 0.00 -ATOM 1721 H1 WAT 369 0.604 7.169 27.121 1.00 0.00 -ATOM 1722 H2 WAT 369 0.000 8.056 27.079 1.00 0.00 -TER -ATOM 1723 O WAT 370 8.194 14.583 8.591 1.00 0.00 -ATOM 1724 H1 WAT 370 8.734 14.888 8.573 1.00 0.00 -ATOM 1725 H2 WAT 370 8.189 13.963 8.587 1.00 0.00 -TER -ATOM 1726 O WAT 371 2.194 5.722 23.337 1.00 0.00 -ATOM 1727 H1 WAT 371 1.919 5.167 23.356 1.00 0.00 -ATOM 1728 H2 WAT 371 2.813 5.763 23.346 1.00 0.00 -TER -ATOM 1729 O WAT 372 7.808 18.470 1.784 1.00 0.00 -ATOM 1730 H1 WAT 372 8.227 18.242 1.388 1.00 0.00 -ATOM 1731 H2 WAT 372 7.272 18.171 1.874 1.00 0.00 -TER -ATOM 1732 O WAT 373 29.907 9.216 10.871 1.00 0.00 -ATOM 1733 H1 WAT 373 29.868 9.253 10.253 1.00 0.00 -ATOM 1734 H2 WAT 373 29.571 9.596 11.227 1.00 0.00 -TER -ATOM 1735 O WAT 374 1.313 2.325 25.087 1.00 0.00 -ATOM 1736 H1 WAT 374 1.256 2.928 24.953 1.00 0.00 -ATOM 1737 H2 WAT 374 1.393 2.144 25.674 1.00 0.00 -TER -ATOM 1738 O WAT 375 4.023 21.467 13.382 1.00 0.00 -ATOM 1739 H1 WAT 375 4.558 21.566 13.679 1.00 0.00 -ATOM 1740 H2 WAT 375 3.904 21.763 12.850 1.00 0.00 -TER -ATOM 1741 O WAT 376 13.350 5.237 1.857 1.00 0.00 -ATOM 1742 H1 WAT 376 13.959 5.297 1.755 1.00 0.00 -ATOM 1743 H2 WAT 376 13.003 5.739 1.966 1.00 0.00 -TER -ATOM 1744 O WAT 377 26.187 3.032 13.547 1.00 0.00 -ATOM 1745 H1 WAT 377 25.633 3.118 13.282 1.00 0.00 -ATOM 1746 H2 WAT 377 26.328 2.483 13.799 1.00 0.00 -TER -ATOM 1747 O WAT 378 8.847 16.493 18.684 1.00 0.00 -ATOM 1748 H1 WAT 378 8.540 17.005 18.517 1.00 0.00 -ATOM 1749 H2 WAT 378 8.689 15.944 18.442 1.00 0.00 -TER -ATOM 1750 O WAT 379 9.686 23.614 14.884 1.00 0.00 -ATOM 1751 H1 WAT 379 9.200 23.885 14.609 1.00 0.00 -ATOM 1752 H2 WAT 379 9.874 23.807 15.442 1.00 0.00 -TER -ATOM 1753 O WAT 380 19.000 1.966 16.720 1.00 0.00 -ATOM 1754 H1 WAT 380 18.425 1.732 16.711 1.00 0.00 -ATOM 1755 H2 WAT 380 19.481 1.601 16.859 1.00 0.00 -TER -ATOM 1756 O WAT 381 24.137 25.349 27.957 1.00 0.00 -ATOM 1757 H1 WAT 381 23.563 25.114 27.951 1.00 0.00 -ATOM 1758 H2 WAT 381 24.336 25.670 28.449 1.00 0.00 -TER -ATOM 1759 O WAT 382 12.603 22.881 17.875 1.00 0.00 -ATOM 1760 H1 WAT 382 12.640 22.446 17.435 1.00 0.00 -ATOM 1761 H2 WAT 382 13.116 23.078 18.160 1.00 0.00 -TER -ATOM 1762 O WAT 383 5.616 14.155 14.669 1.00 0.00 -ATOM 1763 H1 WAT 383 5.187 13.827 14.364 1.00 0.00 -ATOM 1764 H2 WAT 383 6.218 14.067 14.548 1.00 0.00 -TER -ATOM 1765 O WAT 384 0.755 17.425 23.428 1.00 0.00 -ATOM 1766 H1 WAT 384 0.321 17.189 23.802 1.00 0.00 -ATOM 1767 H2 WAT 384 0.673 17.982 23.170 1.00 0.00 -TER -ATOM 1768 O WAT 385 2.642 16.371 1.912 1.00 0.00 -ATOM 1769 H1 WAT 385 2.460 16.914 1.674 1.00 0.00 -ATOM 1770 H2 WAT 385 2.822 15.913 1.535 1.00 0.00 -TER -ATOM 1771 O WAT 386 5.184 12.742 12.433 1.00 0.00 -ATOM 1772 H1 WAT 386 5.720 12.675 12.129 1.00 0.00 -ATOM 1773 H2 WAT 386 4.648 12.607 12.150 1.00 0.00 -TER -ATOM 1774 O WAT 387 23.525 6.137 13.512 1.00 0.00 -ATOM 1775 H1 WAT 387 23.770 6.175 12.944 1.00 0.00 -ATOM 1776 H2 WAT 387 22.980 5.854 13.597 1.00 0.00 -TER -ATOM 1777 O WAT 388 6.440 16.460 22.276 1.00 0.00 -ATOM 1778 H1 WAT 388 6.496 15.849 22.185 1.00 0.00 -ATOM 1779 H2 WAT 388 5.992 16.678 22.646 1.00 0.00 -TER -ATOM 1780 O WAT 389 26.239 22.216 17.868 1.00 0.00 -ATOM 1781 H1 WAT 389 26.179 21.600 17.909 1.00 0.00 -ATOM 1782 H2 WAT 389 25.845 22.543 17.518 1.00 0.00 -TER -ATOM 1783 O WAT 390 22.633 19.320 3.639 1.00 0.00 -ATOM 1784 H1 WAT 390 22.540 18.726 3.488 1.00 0.00 -ATOM 1785 H2 WAT 390 23.190 19.579 3.553 1.00 0.00 -TER -ATOM 1786 O WAT 391 27.553 10.087 27.653 1.00 0.00 -ATOM 1787 H1 WAT 391 26.936 10.119 27.708 1.00 0.00 -ATOM 1788 H2 WAT 391 27.826 9.541 27.543 1.00 0.00 -TER -ATOM 1789 O WAT 392 0.335 26.115 20.847 1.00 0.00 -ATOM 1790 H1 WAT 392 0.503 26.239 20.263 1.00 0.00 -ATOM 1791 H2 WAT 392 -0.055 25.648 20.964 1.00 0.00 -TER -ATOM 1792 O WAT 393 19.866 19.140 17.434 1.00 0.00 -ATOM 1793 H1 WAT 393 20.416 19.425 17.439 1.00 0.00 -ATOM 1794 H2 WAT 393 19.675 18.824 17.932 1.00 0.00 -TER -ATOM 1795 O WAT 394 5.199 12.742 21.234 1.00 0.00 -ATOM 1796 H1 WAT 394 5.403 12.363 20.788 1.00 0.00 -ATOM 1797 H2 WAT 394 5.428 13.316 21.282 1.00 0.00 -TER -ATOM 1798 O WAT 395 4.349 15.384 2.516 1.00 0.00 -ATOM 1799 H1 WAT 395 3.881 15.774 2.632 1.00 0.00 -ATOM 1800 H2 WAT 395 4.699 15.460 2.010 1.00 0.00 -TER -ATOM 1801 O WAT 396 23.037 11.773 5.786 1.00 0.00 -ATOM 1802 H1 WAT 396 22.714 11.815 6.314 1.00 0.00 -ATOM 1803 H2 WAT 396 22.779 11.513 5.286 1.00 0.00 -TER -ATOM 1804 O WAT 397 7.180 14.852 16.134 1.00 0.00 -ATOM 1805 H1 WAT 397 7.577 14.777 15.664 1.00 0.00 -ATOM 1806 H2 WAT 397 7.300 15.268 16.578 1.00 0.00 -TER -ATOM 1807 O WAT 398 24.596 17.854 3.799 1.00 0.00 -ATOM 1808 H1 WAT 398 24.110 18.239 3.798 1.00 0.00 -ATOM 1809 H2 WAT 398 24.630 17.400 4.220 1.00 0.00 -TER -ATOM 1810 O WAT 399 29.437 9.412 18.383 1.00 0.00 -ATOM 1811 H1 WAT 399 29.100 9.927 18.463 1.00 0.00 -ATOM 1812 H2 WAT 399 29.359 8.929 18.764 1.00 0.00 -TER -ATOM 1813 O WAT 400 7.603 28.040 14.415 1.00 0.00 -ATOM 1814 H1 WAT 400 7.002 27.893 14.452 1.00 0.00 -ATOM 1815 H2 WAT 400 8.033 27.593 14.424 1.00 0.00 -TER -ATOM 1816 O WAT 401 4.614 19.445 14.136 1.00 0.00 -ATOM 1817 H1 WAT 401 4.023 19.467 14.323 1.00 0.00 -ATOM 1818 H2 WAT 401 4.995 19.919 14.256 1.00 0.00 -TER -ATOM 1819 O WAT 402 18.963 26.632 2.355 1.00 0.00 -ATOM 1820 H1 WAT 402 18.379 26.425 2.362 1.00 0.00 -ATOM 1821 H2 WAT 402 19.434 26.229 2.342 1.00 0.00 -TER -ATOM 1822 O WAT 403 -0.016 7.941 25.647 1.00 0.00 -ATOM 1823 H1 WAT 403 0.405 8.394 25.599 1.00 0.00 -ATOM 1824 H2 WAT 403 0.168 7.357 25.747 1.00 0.00 -TER -ATOM 1825 O WAT 404 4.327 2.658 15.812 1.00 0.00 -ATOM 1826 H1 WAT 404 4.384 2.723 15.198 1.00 0.00 -ATOM 1827 H2 WAT 404 4.081 3.115 16.151 1.00 0.00 -TER -ATOM 1828 O WAT 405 3.631 28.707 29.671 1.00 0.00 -ATOM 1829 H1 WAT 405 3.300 29.231 29.659 1.00 0.00 -ATOM 1830 H2 WAT 405 4.250 28.730 29.640 1.00 0.00 -TER -ATOM 1831 O WAT 406 6.683 3.552 26.433 1.00 0.00 -ATOM 1832 H1 WAT 406 6.084 3.613 26.287 1.00 0.00 -ATOM 1833 H2 WAT 406 7.022 4.053 26.569 1.00 0.00 -TER -ATOM 1834 O WAT 407 15.234 7.279 25.865 1.00 0.00 -ATOM 1835 H1 WAT 407 15.819 7.470 25.941 1.00 0.00 -ATOM 1836 H2 WAT 407 14.824 7.644 25.577 1.00 0.00 -TER -ATOM 1837 O WAT 408 29.787 25.427 0.841 1.00 0.00 -ATOM 1838 H1 WAT 408 29.376 25.020 1.064 1.00 0.00 -ATOM 1839 H2 WAT 408 29.623 25.816 0.387 1.00 0.00 -TER -ATOM 1840 O WAT 409 14.263 3.449 22.537 1.00 0.00 -ATOM 1841 H1 WAT 409 14.742 3.564 22.912 1.00 0.00 -ATOM 1842 H2 WAT 409 13.742 3.782 22.587 1.00 0.00 -TER -ATOM 1843 O WAT 410 29.581 12.000 5.912 1.00 0.00 -ATOM 1844 H1 WAT 410 30.000 11.584 6.103 1.00 0.00 -ATOM 1845 H2 WAT 410 29.278 12.348 6.326 1.00 0.00 -TER -ATOM 1846 O WAT 411 10.721 0.573 2.110 1.00 0.00 -ATOM 1847 H1 WAT 411 10.527 0.024 2.324 1.00 0.00 -ATOM 1848 H2 WAT 411 11.286 0.626 1.858 1.00 0.00 -TER -ATOM 1849 O WAT 412 3.489 6.530 1.103 1.00 0.00 -ATOM 1850 H1 WAT 412 4.007 6.747 1.366 1.00 0.00 -ATOM 1851 H2 WAT 412 3.512 6.271 0.540 1.00 0.00 -TER -ATOM 1852 O WAT 413 10.408 24.878 6.217 1.00 0.00 -ATOM 1853 H1 WAT 413 10.952 24.582 6.225 1.00 0.00 -ATOM 1854 H2 WAT 413 10.380 25.470 6.034 1.00 0.00 -TER -ATOM 1855 O WAT 414 18.630 1.951 20.007 1.00 0.00 -ATOM 1856 H1 WAT 414 18.941 2.447 20.212 1.00 0.00 -ATOM 1857 H2 WAT 414 18.320 1.979 19.471 1.00 0.00 -TER -ATOM 1858 O WAT 415 23.397 27.059 21.020 1.00 0.00 -ATOM 1859 H1 WAT 415 23.314 26.976 20.411 1.00 0.00 -ATOM 1860 H2 WAT 415 23.330 27.623 21.268 1.00 0.00 -TER -ATOM 1861 O WAT 416 18.560 21.520 20.023 1.00 0.00 -ATOM 1862 H1 WAT 416 18.837 22.001 19.746 1.00 0.00 -ATOM 1863 H2 WAT 416 18.560 21.477 20.642 1.00 0.00 -TER -ATOM 1864 O WAT 417 24.113 7.643 13.999 1.00 0.00 -ATOM 1865 H1 WAT 417 24.047 8.148 13.645 1.00 0.00 -ATOM 1866 H2 WAT 417 24.628 7.301 13.957 1.00 0.00 -TER -ATOM 1867 O WAT 418 1.635 29.670 23.094 1.00 0.00 -ATOM 1868 H1 WAT 418 1.135 29.943 23.339 1.00 0.00 -ATOM 1869 H2 WAT 418 1.740 29.067 23.194 1.00 0.00 -TER -ATOM 1870 O WAT 419 16.599 4.483 1.264 1.00 0.00 -ATOM 1871 H1 WAT 419 16.003 4.650 1.227 1.00 0.00 -ATOM 1872 H2 WAT 419 16.971 4.551 0.773 1.00 0.00 -TER -ATOM 1873 O WAT 420 3.815 28.499 15.928 1.00 0.00 -ATOM 1874 H1 WAT 420 3.392 28.061 15.811 1.00 0.00 -ATOM 1875 H2 WAT 420 4.314 28.364 16.271 1.00 0.00 -TER -ATOM 1876 O WAT 421 8.640 1.481 27.639 1.00 0.00 -ATOM 1877 H1 WAT 421 8.486 2.076 27.556 1.00 0.00 -ATOM 1878 H2 WAT 421 9.061 1.327 28.067 1.00 0.00 -TER -ATOM 1879 O WAT 422 23.015 11.261 8.511 1.00 0.00 -ATOM 1880 H1 WAT 422 23.330 10.838 8.837 1.00 0.00 -ATOM 1881 H2 WAT 422 22.787 11.763 8.795 1.00 0.00 -TER -ATOM 1882 O WAT 423 6.190 0.252 20.820 1.00 0.00 -ATOM 1883 H1 WAT 423 6.561 0.714 21.002 1.00 0.00 -ATOM 1884 H2 WAT 423 5.670 0.378 20.505 1.00 0.00 -TER -ATOM 1885 O WAT 424 13.004 23.860 16.069 1.00 0.00 -ATOM 1886 H1 WAT 424 13.364 23.968 15.576 1.00 0.00 -ATOM 1887 H2 WAT 424 12.481 23.533 16.007 1.00 0.00 -TER -ATOM 1888 O WAT 425 0.755 20.391 17.760 1.00 0.00 -ATOM 1889 H1 WAT 425 0.679 19.775 17.743 1.00 0.00 -ATOM 1890 H2 WAT 425 1.297 20.631 17.939 1.00 0.00 -TER -ATOM 1891 O WAT 426 13.450 3.292 9.686 1.00 0.00 -ATOM 1892 H1 WAT 426 13.648 2.934 9.219 1.00 0.00 -ATOM 1893 H2 WAT 426 13.851 3.491 10.115 1.00 0.00 -TER -ATOM 1894 O WAT 427 4.701 13.351 9.314 1.00 0.00 -ATOM 1895 H1 WAT 427 4.086 13.350 9.236 1.00 0.00 -ATOM 1896 H2 WAT 427 5.011 12.815 9.341 1.00 0.00 -TER -ATOM 1897 O WAT 428 15.513 10.614 9.468 1.00 0.00 -ATOM 1898 H1 WAT 428 15.487 11.233 9.455 1.00 0.00 -ATOM 1899 H2 WAT 428 15.225 10.282 9.030 1.00 0.00 -TER -ATOM 1900 O WAT 429 12.164 26.430 9.478 1.00 0.00 -ATOM 1901 H1 WAT 429 11.975 27.000 9.323 1.00 0.00 -ATOM 1902 H2 WAT 429 11.812 25.938 9.339 1.00 0.00 -TER -ATOM 1903 O WAT 430 1.315 17.090 26.941 1.00 0.00 -ATOM 1904 H1 WAT 430 1.261 16.687 26.473 1.00 0.00 -ATOM 1905 H2 WAT 430 0.816 17.395 27.147 1.00 0.00 -TER -ATOM 1906 O WAT 431 21.706 7.515 2.261 1.00 0.00 -ATOM 1907 H1 WAT 431 21.262 7.649 1.850 1.00 0.00 -ATOM 1908 H2 WAT 431 22.107 7.056 2.145 1.00 0.00 -TER -ATOM 1909 O WAT 432 17.831 24.995 3.359 1.00 0.00 -ATOM 1910 H1 WAT 432 18.291 25.244 3.693 1.00 0.00 -ATOM 1911 H2 WAT 432 17.703 25.218 2.795 1.00 0.00 -TER -ATOM 1912 O WAT 433 11.000 20.317 14.807 1.00 0.00 -ATOM 1913 H1 WAT 433 11.275 20.711 15.199 1.00 0.00 -ATOM 1914 H2 WAT 433 10.418 20.421 14.619 1.00 0.00 -TER -ATOM 1915 O WAT 434 9.981 27.772 19.713 1.00 0.00 -ATOM 1916 H1 WAT 434 9.976 27.769 20.333 1.00 0.00 -ATOM 1917 H2 WAT 434 9.710 28.236 19.404 1.00 0.00 -TER -ATOM 1918 O WAT 435 27.282 0.128 23.498 1.00 0.00 -ATOM 1919 H1 WAT 435 26.937 0.536 23.812 1.00 0.00 -ATOM 1920 H2 WAT 435 27.427 0.237 22.904 1.00 0.00 -TER -ATOM 1921 O WAT 436 13.385 13.236 27.717 1.00 0.00 -ATOM 1922 H1 WAT 436 13.101 13.645 28.086 1.00 0.00 -ATOM 1923 H2 WAT 436 13.945 13.365 27.484 1.00 0.00 -TER -ATOM 1924 O WAT 437 25.724 23.694 28.372 1.00 0.00 -ATOM 1925 H1 WAT 437 25.819 24.093 27.907 1.00 0.00 -ATOM 1926 H2 WAT 437 25.294 23.250 28.316 1.00 0.00 -TER -ATOM 1927 O WAT 438 0.687 10.100 19.347 1.00 0.00 -ATOM 1928 H1 WAT 438 0.847 10.675 19.515 1.00 0.00 -ATOM 1929 H2 WAT 438 0.101 9.909 19.416 1.00 0.00 -TER -ATOM 1930 O WAT 439 6.615 27.845 3.484 1.00 0.00 -ATOM 1931 H1 WAT 439 6.736 28.441 3.604 1.00 0.00 -ATOM 1932 H2 WAT 439 6.095 27.585 3.699 1.00 0.00 -TER -ATOM 1933 O WAT 440 9.152 9.044 22.013 1.00 0.00 -ATOM 1934 H1 WAT 440 8.834 9.577 22.010 1.00 0.00 -ATOM 1935 H2 WAT 440 9.147 8.678 21.513 1.00 0.00 -TER -ATOM 1936 O WAT 441 10.614 23.911 24.037 1.00 0.00 -ATOM 1937 H1 WAT 441 11.104 23.859 23.661 1.00 0.00 -ATOM 1938 H2 WAT 441 10.040 23.910 23.802 1.00 0.00 -TER -ATOM 1939 O WAT 442 16.154 2.255 4.629 1.00 0.00 -ATOM 1940 H1 WAT 442 15.960 2.716 4.995 1.00 0.00 -ATOM 1941 H2 WAT 442 15.853 2.132 4.100 1.00 0.00 -TER -ATOM 1942 O WAT 443 4.116 9.004 12.994 1.00 0.00 -ATOM 1943 H1 WAT 443 3.584 8.911 13.299 1.00 0.00 -ATOM 1944 H2 WAT 443 4.515 8.536 12.916 1.00 0.00 -TER -ATOM 1945 O WAT 444 21.215 11.535 26.251 1.00 0.00 -ATOM 1946 H1 WAT 444 21.473 12.072 26.078 1.00 0.00 -ATOM 1947 H2 WAT 444 20.677 11.355 26.002 1.00 0.00 -TER -ATOM 1948 O WAT 445 22.783 18.549 21.199 1.00 0.00 -ATOM 1949 H1 WAT 445 22.281 18.890 21.073 1.00 0.00 -ATOM 1950 H2 WAT 445 23.083 18.258 20.740 1.00 0.00 -TER -ATOM 1951 O WAT 446 6.723 1.592 22.733 1.00 0.00 -ATOM 1952 H1 WAT 446 6.429 2.137 22.766 1.00 0.00 -ATOM 1953 H2 WAT 446 7.220 1.530 22.368 1.00 0.00 -TER -ATOM 1954 O WAT 447 20.658 10.759 6.819 1.00 0.00 -ATOM 1955 H1 WAT 447 20.556 11.370 6.796 1.00 0.00 -ATOM 1956 H2 WAT 447 20.182 10.364 6.777 1.00 0.00 -TER -ATOM 1957 O WAT 448 3.216 27.775 9.177 1.00 0.00 -ATOM 1958 H1 WAT 448 2.757 27.364 9.240 1.00 0.00 -ATOM 1959 H2 WAT 448 3.100 28.337 8.941 1.00 0.00 -TER -ATOM 1960 O WAT 449 7.262 17.891 10.369 1.00 0.00 -ATOM 1961 H1 WAT 449 7.511 18.448 10.261 1.00 0.00 -ATOM 1962 H2 WAT 449 7.057 17.546 9.896 1.00 0.00 -TER -ATOM 1963 O WAT 450 10.841 4.497 13.021 1.00 0.00 -ATOM 1964 H1 WAT 450 11.253 4.763 13.400 1.00 0.00 -ATOM 1965 H2 WAT 450 10.977 3.961 12.741 1.00 0.00 -TER -ATOM 1966 O WAT 451 11.695 1.745 14.886 1.00 0.00 -ATOM 1967 H1 WAT 451 11.312 1.259 14.934 1.00 0.00 -ATOM 1968 H2 WAT 451 11.492 2.314 15.024 1.00 0.00 -TER -ATOM 1969 O WAT 452 15.287 20.428 6.049 1.00 0.00 -ATOM 1970 H1 WAT 452 15.896 20.314 6.024 1.00 0.00 -ATOM 1971 H2 WAT 452 14.885 19.958 6.098 1.00 0.00 -TER -ATOM 1972 O WAT 453 24.599 24.479 18.726 1.00 0.00 -ATOM 1973 H1 WAT 453 25.140 24.672 18.961 1.00 0.00 -ATOM 1974 H2 WAT 453 24.164 24.892 18.570 1.00 0.00 -TER -ATOM 1975 O WAT 454 28.178 29.758 16.211 1.00 0.00 -ATOM 1976 H1 WAT 454 28.713 30.021 16.041 1.00 0.00 -ATOM 1977 H2 WAT 454 27.835 30.013 16.660 1.00 0.00 -TER -ATOM 1978 O WAT 455 2.978 2.391 0.545 1.00 0.00 -ATOM 1979 H1 WAT 455 3.081 2.118 -0.003 1.00 0.00 -ATOM 1980 H2 WAT 455 2.529 2.815 0.601 1.00 0.00 -TER -ATOM 1981 O WAT 456 21.563 13.335 24.851 1.00 0.00 -ATOM 1982 H1 WAT 456 21.868 13.790 24.560 1.00 0.00 -ATOM 1983 H2 WAT 456 21.454 13.376 25.460 1.00 0.00 -TER -ATOM 1984 O WAT 457 16.243 2.251 6.319 1.00 0.00 -ATOM 1985 H1 WAT 457 16.738 2.618 6.386 1.00 0.00 -ATOM 1986 H2 WAT 457 16.119 1.817 6.744 1.00 0.00 -TER -ATOM 1987 O WAT 458 7.877 6.433 0.543 1.00 0.00 -ATOM 1988 H1 WAT 458 8.208 6.156 0.097 1.00 0.00 -ATOM 1989 H2 WAT 458 7.889 6.210 1.122 1.00 0.00 -TER -ATOM 1990 O WAT 459 8.501 7.879 11.088 1.00 0.00 -ATOM 1991 H1 WAT 459 8.353 8.480 11.129 1.00 0.00 -ATOM 1992 H2 WAT 459 8.741 7.585 11.579 1.00 0.00 -TER -ATOM 1993 O WAT 460 12.455 1.647 16.812 1.00 0.00 -ATOM 1994 H1 WAT 460 12.255 1.436 16.265 1.00 0.00 -ATOM 1995 H2 WAT 460 12.857 2.119 16.834 1.00 0.00 -TER -ATOM 1996 O WAT 461 5.632 6.026 16.568 1.00 0.00 -ATOM 1997 H1 WAT 461 5.591 6.608 16.359 1.00 0.00 -ATOM 1998 H2 WAT 461 5.175 5.788 16.914 1.00 0.00 -TER -ATOM 1999 O WAT 462 6.760 26.613 28.205 1.00 0.00 -ATOM 2000 H1 WAT 462 7.077 26.179 28.514 1.00 0.00 -ATOM 2001 H2 WAT 462 6.327 26.948 28.497 1.00 0.00 -TER -ATOM 2002 O WAT 463 4.035 3.473 9.828 1.00 0.00 -ATOM 2003 H1 WAT 463 4.393 3.838 9.477 1.00 0.00 -ATOM 2004 H2 WAT 463 3.644 3.725 10.238 1.00 0.00 -TER -ATOM 2005 O WAT 464 2.732 26.498 18.382 1.00 0.00 -ATOM 2006 H1 WAT 464 2.554 26.994 18.056 1.00 0.00 -ATOM 2007 H2 WAT 464 2.454 26.364 18.920 1.00 0.00 -TER -ATOM 2008 O WAT 465 13.291 12.944 25.525 1.00 0.00 -ATOM 2009 H1 WAT 465 13.270 13.404 25.941 1.00 0.00 -ATOM 2010 H2 WAT 465 13.061 12.386 25.667 1.00 0.00 -TER -ATOM 2011 O WAT 466 15.876 1.898 25.843 1.00 0.00 -ATOM 2012 H1 WAT 466 16.175 2.081 25.332 1.00 0.00 -ATOM 2013 H2 WAT 466 16.122 1.460 26.207 1.00 0.00 -TER -ATOM 2014 O WAT 467 9.397 26.466 6.571 1.00 0.00 -ATOM 2015 H1 WAT 467 9.332 26.847 6.085 1.00 0.00 -ATOM 2016 H2 WAT 467 9.140 26.612 7.116 1.00 0.00 -TER -ATOM 2017 O WAT 468 17.710 19.577 12.642 1.00 0.00 -ATOM 2018 H1 WAT 468 18.298 19.471 12.806 1.00 0.00 -ATOM 2019 H2 WAT 468 17.550 20.122 12.394 1.00 0.00 -TER -ATOM 2020 O WAT 469 22.415 8.394 12.912 1.00 0.00 -ATOM 2021 H1 WAT 469 22.659 8.587 12.376 1.00 0.00 -ATOM 2022 H2 WAT 469 21.812 8.482 13.029 1.00 0.00 -TER -ATOM 2023 O WAT 470 21.644 24.772 3.023 1.00 0.00 -ATOM 2024 H1 WAT 470 21.505 24.173 3.102 1.00 0.00 -ATOM 2025 H2 WAT 470 21.954 25.079 3.464 1.00 0.00 -TER -ATOM 2026 O WAT 471 23.485 4.946 7.123 1.00 0.00 -ATOM 2027 H1 WAT 471 22.872 4.906 7.200 1.00 0.00 -ATOM 2028 H2 WAT 471 23.716 5.195 6.604 1.00 0.00 -TER -ATOM 2029 O WAT 472 19.967 3.923 21.075 1.00 0.00 -ATOM 2030 H1 WAT 472 20.253 4.431 20.865 1.00 0.00 -ATOM 2031 H2 WAT 472 19.368 3.948 21.235 1.00 0.00 -TER -ATOM 2032 O WAT 473 7.841 29.548 23.141 1.00 0.00 -ATOM 2033 H1 WAT 473 8.122 29.227 22.691 1.00 0.00 -ATOM 2034 H2 WAT 473 8.136 29.657 23.675 1.00 0.00 -TER -ATOM 2035 O WAT 474 14.765 17.299 24.634 1.00 0.00 -ATOM 2036 H1 WAT 474 14.675 16.935 24.140 1.00 0.00 -ATOM 2037 H2 WAT 474 14.312 17.674 24.829 1.00 0.00 -TER -ATOM 2038 O WAT 475 15.495 26.407 22.385 1.00 0.00 -ATOM 2039 H1 WAT 475 15.421 27.011 22.506 1.00 0.00 -ATOM 2040 H2 WAT 475 15.903 26.225 21.955 1.00 0.00 -TER -ATOM 2041 O WAT 476 17.531 21.950 6.954 1.00 0.00 -ATOM 2042 H1 WAT 476 17.974 21.834 6.536 1.00 0.00 -ATOM 2043 H2 WAT 476 17.360 21.510 7.355 1.00 0.00 -TER -ATOM 2044 O WAT 477 27.475 25.096 13.912 1.00 0.00 -ATOM 2045 H1 WAT 477 27.217 25.456 13.478 1.00 0.00 -ATOM 2046 H2 WAT 477 28.049 24.875 13.831 1.00 0.00 -TER -ATOM 2047 O WAT 478 18.708 2.917 0.333 1.00 0.00 -ATOM 2048 H1 WAT 478 18.306 2.461 0.458 1.00 0.00 -ATOM 2049 H2 WAT 478 18.503 3.494 0.238 1.00 0.00 -TER -ATOM 2050 O WAT 479 20.828 14.799 10.233 1.00 0.00 -ATOM 2051 H1 WAT 479 21.092 15.360 10.225 1.00 0.00 -ATOM 2052 H2 WAT 479 20.242 14.734 10.425 1.00 0.00 -TER -ATOM 2053 O WAT 480 14.547 1.097 4.301 1.00 0.00 -ATOM 2054 H1 WAT 480 14.498 1.684 4.492 1.00 0.00 -ATOM 2055 H2 WAT 480 14.958 0.717 4.567 1.00 0.00 -TER -ATOM 2056 O WAT 481 6.530 2.669 6.955 1.00 0.00 -ATOM 2057 H1 WAT 481 6.341 2.582 7.539 1.00 0.00 -ATOM 2058 H2 WAT 481 6.245 2.373 6.490 1.00 0.00 -TER -ATOM 2059 O WAT 482 21.868 1.674 26.918 1.00 0.00 -ATOM 2060 H1 WAT 482 21.537 1.950 26.472 1.00 0.00 -ATOM 2061 H2 WAT 482 21.706 1.744 27.512 1.00 0.00 -TER -ATOM 2062 O WAT 483 16.432 7.737 24.390 1.00 0.00 -ATOM 2063 H1 WAT 483 16.030 8.130 24.651 1.00 0.00 -ATOM 2064 H2 WAT 483 16.819 7.408 24.745 1.00 0.00 -TER -ATOM 2065 O WAT 484 10.139 25.817 2.547 1.00 0.00 -ATOM 2066 H1 WAT 484 10.109 25.879 1.931 1.00 0.00 -ATOM 2067 H2 WAT 484 9.672 25.548 2.855 1.00 0.00 -TER -ATOM 2068 O WAT 485 4.992 18.966 24.019 1.00 0.00 -ATOM 2069 H1 WAT 485 4.806 18.424 24.256 1.00 0.00 -ATOM 2070 H2 WAT 485 4.576 19.406 23.887 1.00 0.00 -TER -ATOM 2071 O WAT 486 25.727 1.554 21.404 1.00 0.00 -ATOM 2072 H1 WAT 486 26.330 1.469 21.522 1.00 0.00 -ATOM 2073 H2 WAT 486 25.518 2.117 21.250 1.00 0.00 -TER -ATOM 2074 O WAT 487 13.776 7.723 24.376 1.00 0.00 -ATOM 2075 H1 WAT 487 13.579 7.293 24.776 1.00 0.00 -ATOM 2076 H2 WAT 487 13.618 8.317 24.457 1.00 0.00 -TER -ATOM 2077 O WAT 488 18.637 3.375 11.125 1.00 0.00 -ATOM 2078 H1 WAT 488 19.152 3.255 11.449 1.00 0.00 -ATOM 2079 H2 WAT 488 18.639 3.320 10.507 1.00 0.00 -TER -ATOM 2080 O WAT 489 20.332 22.162 25.093 1.00 0.00 -ATOM 2081 H1 WAT 489 20.786 22.050 25.500 1.00 0.00 -ATOM 2082 H2 WAT 489 20.047 22.713 25.091 1.00 0.00 -TER -ATOM 2083 O WAT 490 5.824 14.032 10.937 1.00 0.00 -ATOM 2084 H1 WAT 490 5.539 14.563 11.086 1.00 0.00 -ATOM 2085 H2 WAT 490 6.319 13.845 11.260 1.00 0.00 -TER -ATOM 2086 O WAT 491 2.073 6.220 18.691 1.00 0.00 -ATOM 2087 H1 WAT 491 2.015 6.812 18.866 1.00 0.00 -ATOM 2088 H2 WAT 491 2.320 6.082 18.139 1.00 0.00 -TER -ATOM 2089 O WAT 492 4.906 22.338 4.472 1.00 0.00 -ATOM 2090 H1 WAT 492 4.636 22.896 4.477 1.00 0.00 -ATOM 2091 H2 WAT 492 5.520 22.291 4.543 1.00 0.00 -TER -ATOM 2092 O WAT 493 14.379 26.145 9.836 1.00 0.00 -ATOM 2093 H1 WAT 493 13.826 26.422 9.790 1.00 0.00 -ATOM 2094 H2 WAT 493 14.453 25.564 9.634 1.00 0.00 -TER -ATOM 2095 O WAT 494 6.698 14.830 6.812 1.00 0.00 -ATOM 2096 H1 WAT 494 7.017 15.198 7.196 1.00 0.00 -ATOM 2097 H2 WAT 494 6.986 14.365 6.518 1.00 0.00 -TER -ATOM 2098 O WAT 495 16.024 5.685 14.508 1.00 0.00 -ATOM 2099 H1 WAT 495 16.249 6.187 14.793 1.00 0.00 -ATOM 2100 H2 WAT 495 15.979 5.148 14.815 1.00 0.00 -TER -ATOM 2101 O WAT 496 1.236 8.689 28.403 1.00 0.00 -ATOM 2102 H1 WAT 496 0.905 8.833 27.898 1.00 0.00 -ATOM 2103 H2 WAT 496 0.956 8.440 28.897 1.00 0.00 -TER -ATOM 2104 O WAT 497 29.577 13.998 21.513 1.00 0.00 -ATOM 2105 H1 WAT 497 29.873 14.533 21.406 1.00 0.00 -ATOM 2106 H2 WAT 497 29.063 13.992 21.859 1.00 0.00 -TER -ATOM 2107 O WAT 498 13.019 20.455 15.958 1.00 0.00 -ATOM 2108 H1 WAT 498 12.658 20.784 15.576 1.00 0.00 -ATOM 2109 H2 WAT 498 13.516 20.157 15.736 1.00 0.00 -TER -ATOM 2110 O WAT 499 5.595 17.923 12.203 1.00 0.00 -ATOM 2111 H1 WAT 499 5.886 17.969 12.749 1.00 0.00 -ATOM 2112 H2 WAT 499 5.180 18.352 12.035 1.00 0.00 -TER -ATOM 2113 O WAT 500 10.025 4.842 8.635 1.00 0.00 -ATOM 2114 H1 WAT 500 9.931 5.454 8.666 1.00 0.00 -ATOM 2115 H2 WAT 500 10.500 4.586 8.941 1.00 0.00 -TER -ATOM 2116 O WAT 501 19.709 16.364 10.119 1.00 0.00 -ATOM 2117 H1 WAT 501 19.269 16.723 10.369 1.00 0.00 -ATOM 2118 H2 WAT 501 20.302 16.548 10.129 1.00 0.00 -TER -ATOM 2119 O WAT 502 11.764 4.658 10.076 1.00 0.00 -ATOM 2120 H1 WAT 502 12.041 5.204 9.973 1.00 0.00 -ATOM 2121 H2 WAT 502 12.085 4.131 10.014 1.00 0.00 -TER -ATOM 2122 O WAT 503 7.792 29.319 4.576 1.00 0.00 -ATOM 2123 H1 WAT 503 8.076 29.758 4.242 1.00 0.00 -ATOM 2124 H2 WAT 503 8.128 28.885 4.865 1.00 0.00 -TER -ATOM 2125 O WAT 504 1.369 7.985 24.354 1.00 0.00 -ATOM 2126 H1 WAT 504 0.965 7.557 24.547 1.00 0.00 -ATOM 2127 H2 WAT 504 1.728 8.280 24.765 1.00 0.00 -TER -ATOM 2128 O WAT 505 4.638 29.837 24.009 1.00 0.00 -ATOM 2129 H1 WAT 505 5.004 29.489 24.368 1.00 0.00 -ATOM 2130 H2 WAT 505 4.026 29.739 24.001 1.00 0.00 -TER -ATOM 2131 O WAT 506 0.547 17.610 16.240 1.00 0.00 -ATOM 2132 H1 WAT 506 0.764 17.631 15.660 1.00 0.00 -ATOM 2133 H2 WAT 506 0.011 17.321 16.360 1.00 0.00 -TER -ATOM 2134 O WAT 507 22.545 9.238 2.508 1.00 0.00 -ATOM 2135 H1 WAT 507 22.367 9.300 1.917 1.00 0.00 -ATOM 2136 H2 WAT 507 22.981 8.824 2.658 1.00 0.00 -TER -ATOM 2137 O WAT 508 25.074 16.996 13.995 1.00 0.00 -ATOM 2138 H1 WAT 508 25.671 17.013 13.829 1.00 0.00 -ATOM 2139 H2 WAT 508 24.675 17.407 13.758 1.00 0.00 -TER -ATOM 2140 O WAT 509 7.911 2.760 7.738 1.00 0.00 -ATOM 2141 H1 WAT 509 8.201 2.269 7.494 1.00 0.00 -ATOM 2142 H2 WAT 509 7.994 2.904 8.335 1.00 0.00 -TER -ATOM 2143 O WAT 510 13.161 24.735 10.341 1.00 0.00 -ATOM 2144 H1 WAT 510 12.822 24.467 10.786 1.00 0.00 -ATOM 2145 H2 WAT 510 12.900 25.148 9.960 1.00 0.00 -TER -ATOM 2146 O WAT 511 0.004 17.391 21.795 1.00 0.00 -ATOM 2147 H1 WAT 511 0.447 17.017 22.017 1.00 0.00 -ATOM 2148 H2 WAT 511 0.055 18.005 21.860 1.00 0.00 -TER -ATOM 2149 O WAT 512 12.482 23.681 22.504 1.00 0.00 -ATOM 2150 H1 WAT 512 12.567 24.237 22.765 1.00 0.00 -ATOM 2151 H2 WAT 512 12.073 23.284 22.747 1.00 0.00 -TER -ATOM 2152 O WAT 513 6.510 25.888 1.304 1.00 0.00 -ATOM 2153 H1 WAT 513 5.934 25.742 1.125 1.00 0.00 -ATOM 2154 H2 WAT 513 6.819 25.513 1.689 1.00 0.00 -TER -ATOM 2155 O WAT 514 2.184 27.750 24.425 1.00 0.00 -ATOM 2156 H1 WAT 514 2.335 27.537 23.863 1.00 0.00 -ATOM 2157 H2 WAT 514 1.618 27.642 24.656 1.00 0.00 -TER -ATOM 2158 O WAT 515 11.473 10.558 24.144 1.00 0.00 -ATOM 2159 H1 WAT 515 11.537 9.955 24.277 1.00 0.00 -ATOM 2160 H2 WAT 515 10.913 10.789 24.014 1.00 0.00 -TER -ATOM 2161 O WAT 516 16.295 26.115 6.330 1.00 0.00 -ATOM 2162 H1 WAT 516 16.140 26.380 5.791 1.00 0.00 -ATOM 2163 H2 WAT 516 15.937 26.196 6.829 1.00 0.00 -TER -ATOM 2164 O WAT 517 11.269 13.224 5.580 1.00 0.00 -ATOM 2165 H1 WAT 517 11.035 13.786 5.694 1.00 0.00 -ATOM 2166 H2 WAT 517 11.790 13.041 5.862 1.00 0.00 -TER -ATOM 2167 O WAT 518 29.642 27.419 19.173 1.00 0.00 -ATOM 2168 H1 WAT 518 29.812 27.975 19.388 1.00 0.00 -ATOM 2169 H2 WAT 518 29.070 27.206 19.282 1.00 0.00 -TER -ATOM 2170 O WAT 519 19.183 23.719 18.607 1.00 0.00 -ATOM 2171 H1 WAT 519 19.383 24.306 18.614 1.00 0.00 -ATOM 2172 H2 WAT 519 18.603 23.587 18.781 1.00 0.00 -TER -ATOM 2173 O WAT 520 1.088 26.215 27.206 1.00 0.00 -ATOM 2174 H1 WAT 520 1.499 25.961 26.817 1.00 0.00 -ATOM 2175 H2 WAT 520 1.169 26.163 27.819 1.00 0.00 -TER -ATOM 2176 O WAT 521 6.819 2.508 21.259 1.00 0.00 -ATOM 2177 H1 WAT 521 6.229 2.331 21.330 1.00 0.00 -ATOM 2178 H2 WAT 521 6.998 3.073 21.440 1.00 0.00 -TER -ATOM 2179 O WAT 522 4.023 3.175 2.959 1.00 0.00 -ATOM 2180 H1 WAT 522 4.364 3.692 2.989 1.00 0.00 -ATOM 2181 H2 WAT 522 4.206 2.704 2.600 1.00 0.00 -TER -ATOM 2182 O WAT 523 13.378 11.323 26.569 1.00 0.00 -ATOM 2183 H1 WAT 523 12.881 11.024 26.788 1.00 0.00 -ATOM 2184 H2 WAT 523 13.823 11.009 26.271 1.00 0.00 -TER -ATOM 2185 O WAT 524 2.224 28.251 12.154 1.00 0.00 -ATOM 2186 H1 WAT 524 2.162 28.863 12.230 1.00 0.00 -ATOM 2187 H2 WAT 524 1.896 27.860 12.507 1.00 0.00 -TER -ATOM 2188 O WAT 525 10.107 28.950 22.945 1.00 0.00 -ATOM 2189 H1 WAT 525 9.840 28.391 22.909 1.00 0.00 -ATOM 2190 H2 WAT 525 10.278 29.177 23.496 1.00 0.00 -TER -ATOM 2191 O WAT 526 21.622 5.053 9.260 1.00 0.00 -ATOM 2192 H1 WAT 526 22.030 4.611 9.110 1.00 0.00 -ATOM 2193 H2 WAT 526 21.018 4.919 9.296 1.00 0.00 -TER -ATOM 2194 O WAT 527 25.634 24.402 0.542 1.00 0.00 -ATOM 2195 H1 WAT 527 25.209 24.778 0.292 1.00 0.00 -ATOM 2196 H2 WAT 527 25.554 24.184 1.117 1.00 0.00 -TER -ATOM 2197 O WAT 528 15.192 1.592 28.103 1.00 0.00 -ATOM 2198 H1 WAT 528 14.888 1.386 28.603 1.00 0.00 -ATOM 2199 H2 WAT 528 15.213 1.246 27.589 1.00 0.00 -TER -ATOM 2200 O WAT 529 19.497 8.600 4.752 1.00 0.00 -ATOM 2201 H1 WAT 529 19.926 8.156 4.803 1.00 0.00 -ATOM 2202 H2 WAT 529 18.907 8.450 4.635 1.00 0.00 -TER -ATOM 2203 O WAT 530 3.374 26.974 28.185 1.00 0.00 -ATOM 2204 H1 WAT 530 3.657 27.406 28.529 1.00 0.00 -ATOM 2205 H2 WAT 530 3.663 26.732 27.693 1.00 0.00 -TER -ATOM 2206 O WAT 531 5.969 0.045 4.583 1.00 0.00 -ATOM 2207 H1 WAT 531 6.311 0.007 4.068 1.00 0.00 -ATOM 2208 H2 WAT 531 6.207 0.300 5.096 1.00 0.00 -TER -ATOM 2209 O WAT 532 22.760 18.131 1.152 1.00 0.00 -ATOM 2210 H1 WAT 532 22.637 17.631 1.497 1.00 0.00 -ATOM 2211 H2 WAT 532 22.296 18.480 0.935 1.00 0.00 -TER -ATOM 2212 O WAT 533 17.758 26.165 21.255 1.00 0.00 -ATOM 2213 H1 WAT 533 17.179 26.377 21.325 1.00 0.00 -ATOM 2214 H2 WAT 533 18.237 26.497 21.467 1.00 0.00 -TER -ATOM 2215 O WAT 534 27.924 20.519 5.327 1.00 0.00 -ATOM 2216 H1 WAT 534 27.319 20.529 5.190 1.00 0.00 -ATOM 2217 H2 WAT 534 28.224 21.049 5.444 1.00 0.00 -TER -ATOM 2218 O WAT 535 4.343 25.465 22.075 1.00 0.00 -ATOM 2219 H1 WAT 535 4.900 25.713 22.190 1.00 0.00 -ATOM 2220 H2 WAT 535 3.867 25.830 21.918 1.00 0.00 -TER -ATOM 2221 O WAT 536 7.200 5.810 17.701 1.00 0.00 -ATOM 2222 H1 WAT 536 7.636 6.228 17.839 1.00 0.00 -ATOM 2223 H2 WAT 536 6.607 5.922 17.842 1.00 0.00 -TER -ATOM 2224 O WAT 537 23.520 8.408 24.808 1.00 0.00 -ATOM 2225 H1 WAT 537 23.830 7.942 25.075 1.00 0.00 -ATOM 2226 H2 WAT 537 23.815 8.935 24.666 1.00 0.00 -TER -ATOM 2227 O WAT 538 10.798 15.669 5.721 1.00 0.00 -ATOM 2228 H1 WAT 538 10.375 15.426 6.104 1.00 0.00 -ATOM 2229 H2 WAT 538 11.201 16.090 5.931 1.00 0.00 -TER -ATOM 2230 O WAT 539 9.946 7.995 17.714 1.00 0.00 -ATOM 2231 H1 WAT 539 9.761 8.409 18.136 1.00 0.00 -ATOM 2232 H2 WAT 539 10.173 7.447 17.895 1.00 0.00 -TER -ATOM 2233 O WAT 540 3.534 3.157 21.179 1.00 0.00 -ATOM 2234 H1 WAT 540 4.147 3.245 21.162 1.00 0.00 -ATOM 2235 H2 WAT 540 3.149 3.640 21.124 1.00 0.00 -TER -ATOM 2236 O WAT 541 6.948 23.780 27.289 1.00 0.00 -ATOM 2237 H1 WAT 541 7.029 24.317 27.589 1.00 0.00 -ATOM 2238 H2 WAT 541 6.396 23.498 27.302 1.00 0.00 -TER -ATOM 2239 O WAT 542 19.826 18.997 2.443 1.00 0.00 -ATOM 2240 H1 WAT 542 19.294 18.679 2.458 1.00 0.00 -ATOM 2241 H2 WAT 542 19.820 19.608 2.333 1.00 0.00 -TER -ATOM 2242 O WAT 543 14.126 5.841 6.289 1.00 0.00 -ATOM 2243 H1 WAT 543 13.896 6.400 6.428 1.00 0.00 -ATOM 2244 H2 WAT 543 13.744 5.361 6.205 1.00 0.00 -TER -ATOM 2245 O WAT 544 24.421 18.081 2.018 1.00 0.00 -ATOM 2246 H1 WAT 544 24.897 18.023 2.411 1.00 0.00 -ATOM 2247 H2 WAT 544 24.162 18.636 1.924 1.00 0.00 -TER -ATOM 2248 O WAT 545 27.488 6.509 5.590 1.00 0.00 -ATOM 2249 H1 WAT 545 27.654 6.936 5.172 1.00 0.00 -ATOM 2250 H2 WAT 545 27.814 5.984 5.642 1.00 0.00 -TER -ATOM 2251 O WAT 546 18.166 21.473 18.450 1.00 0.00 -ATOM 2252 H1 WAT 546 18.716 21.640 18.219 1.00 0.00 -ATOM 2253 H2 WAT 546 17.743 21.905 18.588 1.00 0.00 -TER -ATOM 2254 O WAT 547 19.130 17.354 22.973 1.00 0.00 -ATOM 2255 H1 WAT 547 19.134 16.927 22.523 1.00 0.00 -ATOM 2256 H2 WAT 547 19.510 17.295 23.459 1.00 0.00 -TER -ATOM 2257 O WAT 548 21.729 7.843 10.045 1.00 0.00 -ATOM 2258 H1 WAT 548 22.122 7.381 10.174 1.00 0.00 -ATOM 2259 H2 WAT 548 21.882 8.428 10.184 1.00 0.00 -TER -ATOM 2260 O WAT 549 4.887 24.957 7.679 1.00 0.00 -ATOM 2261 H1 WAT 549 5.250 24.455 7.653 1.00 0.00 -ATOM 2262 H2 WAT 549 5.142 25.520 7.732 1.00 0.00 -TER -ATOM 2263 O WAT 550 6.208 9.419 13.451 1.00 0.00 -ATOM 2264 H1 WAT 550 5.965 9.977 13.335 1.00 0.00 -ATOM 2265 H2 WAT 550 6.765 9.373 13.720 1.00 0.00 -TER -ATOM 2266 O WAT 551 14.221 0.499 19.103 1.00 0.00 -ATOM 2267 H1 WAT 551 14.328 0.400 18.501 1.00 0.00 -ATOM 2268 H2 WAT 551 14.274 0.032 19.508 1.00 0.00 -TER -ATOM 2269 O WAT 552 9.540 16.999 5.003 1.00 0.00 -ATOM 2270 H1 WAT 552 9.250 17.503 4.788 1.00 0.00 -ATOM 2271 H2 WAT 552 10.157 16.954 4.958 1.00 0.00 -TER -ATOM 2272 O WAT 553 1.127 22.157 3.141 1.00 0.00 -ATOM 2273 H1 WAT 553 1.077 22.664 3.495 1.00 0.00 -ATOM 2274 H2 WAT 553 0.657 21.754 3.108 1.00 0.00 -TER -ATOM 2275 O WAT 554 11.815 29.736 28.561 1.00 0.00 -ATOM 2276 H1 WAT 554 12.425 29.807 28.474 1.00 0.00 -ATOM 2277 H2 WAT 554 11.426 29.787 28.080 1.00 0.00 -TER -ATOM 2278 O WAT 555 20.942 9.530 20.264 1.00 0.00 -ATOM 2279 H1 WAT 555 20.481 9.932 20.365 1.00 0.00 -ATOM 2280 H2 WAT 555 21.426 9.509 20.651 1.00 0.00 -TER -ATOM 2281 O WAT 556 22.799 18.111 6.291 1.00 0.00 -ATOM 2282 H1 WAT 556 22.592 18.657 6.081 1.00 0.00 -ATOM 2283 H2 WAT 556 22.450 17.775 6.678 1.00 0.00 -TER -ATOM 2284 O WAT 557 17.411 3.473 27.203 1.00 0.00 -ATOM 2285 H1 WAT 557 17.722 3.397 26.673 1.00 0.00 -ATOM 2286 H2 WAT 557 17.719 3.557 27.735 1.00 0.00 -TER -ATOM 2287 O WAT 558 5.957 29.705 12.184 1.00 0.00 -ATOM 2288 H1 WAT 558 6.577 29.705 12.164 1.00 0.00 -ATOM 2289 H2 WAT 558 5.634 30.012 11.754 1.00 0.00 -TER -ATOM 2290 O WAT 559 24.597 0.587 3.998 1.00 0.00 -ATOM 2291 H1 WAT 559 24.805 0.003 3.992 1.00 0.00 -ATOM 2292 H2 WAT 559 23.988 0.699 4.021 1.00 0.00 -TER -ATOM 2293 O WAT 560 20.196 28.015 18.268 1.00 0.00 -ATOM 2294 H1 WAT 560 20.612 28.436 18.453 1.00 0.00 -ATOM 2295 H2 WAT 560 19.633 28.000 18.528 1.00 0.00 -TER -ATOM 2296 O WAT 561 13.251 27.384 0.347 1.00 0.00 -ATOM 2297 H1 WAT 561 13.750 27.732 0.230 1.00 0.00 -ATOM 2298 H2 WAT 561 13.257 26.778 0.214 1.00 0.00 -TER -ATOM 2299 O WAT 562 0.924 3.326 13.833 1.00 0.00 -ATOM 2300 H1 WAT 562 1.414 3.680 13.971 1.00 0.00 -ATOM 2301 H2 WAT 562 0.620 3.413 13.299 1.00 0.00 -TER -ATOM 2302 O WAT 563 13.102 7.042 3.152 1.00 0.00 -ATOM 2303 H1 WAT 563 13.243 7.411 3.629 1.00 0.00 -ATOM 2304 H2 WAT 563 13.457 7.041 2.644 1.00 0.00 -TER -ATOM 2305 O WAT 564 0.012 14.692 0.733 1.00 0.00 -ATOM 2306 H1 WAT 564 0.111 14.096 0.871 1.00 0.00 -ATOM 2307 H2 WAT 564 0.491 15.084 0.689 1.00 0.00 -TER -ATOM 2308 O WAT 565 18.340 27.044 26.783 1.00 0.00 -ATOM 2309 H1 WAT 565 17.799 27.345 26.752 1.00 0.00 -ATOM 2310 H2 WAT 565 18.352 26.436 26.902 1.00 0.00 -TER -ATOM 2311 O WAT 566 15.885 21.286 4.186 1.00 0.00 -ATOM 2312 H1 WAT 566 16.227 20.769 4.177 1.00 0.00 -ATOM 2313 H2 WAT 566 15.266 21.249 4.166 1.00 0.00 -TER -ATOM 2314 O WAT 567 10.241 24.163 1.560 1.00 0.00 -ATOM 2315 H1 WAT 567 10.507 23.929 2.068 1.00 0.00 -ATOM 2316 H2 WAT 567 10.548 24.164 1.021 1.00 0.00 -TER -ATOM 2317 O WAT 568 3.814 3.340 13.405 1.00 0.00 -ATOM 2318 H1 WAT 568 3.977 2.749 13.315 1.00 0.00 -ATOM 2319 H2 WAT 568 3.217 3.505 13.378 1.00 0.00 -TER -ATOM 2320 O WAT 569 21.632 7.474 6.801 1.00 0.00 -ATOM 2321 H1 WAT 569 21.154 7.445 6.407 1.00 0.00 -ATOM 2322 H2 WAT 569 21.816 6.966 7.104 1.00 0.00 -TER -ATOM 2323 O WAT 570 7.483 25.793 25.696 1.00 0.00 -ATOM 2324 H1 WAT 570 8.021 26.052 25.864 1.00 0.00 -ATOM 2325 H2 WAT 570 7.044 25.689 26.121 1.00 0.00 -TER -ATOM 2326 O WAT 571 0.726 10.249 28.625 1.00 0.00 -ATOM 2327 H1 WAT 571 0.593 10.523 29.165 1.00 0.00 -ATOM 2328 H2 WAT 571 0.385 10.372 28.122 1.00 0.00 -TER -ATOM 2329 O WAT 572 20.001 3.246 23.503 1.00 0.00 -ATOM 2330 H1 WAT 572 19.771 2.687 23.640 1.00 0.00 -ATOM 2331 H2 WAT 572 20.614 3.330 23.468 1.00 0.00 -TER -ATOM 2332 O WAT 573 16.851 26.187 0.202 1.00 0.00 -ATOM 2333 H1 WAT 573 17.441 26.253 0.024 1.00 0.00 -ATOM 2334 H2 WAT 573 16.678 26.356 0.773 1.00 0.00 -TER -ATOM 2335 O WAT 574 0.998 29.440 14.197 1.00 0.00 -ATOM 2336 H1 WAT 574 1.441 29.008 14.240 1.00 0.00 -ATOM 2337 H2 WAT 574 0.455 29.357 14.484 1.00 0.00 -TER -ATOM 2338 O WAT 575 24.268 16.898 21.190 1.00 0.00 -ATOM 2339 H1 WAT 575 24.816 16.679 21.380 1.00 0.00 -ATOM 2340 H2 WAT 575 24.059 17.440 21.407 1.00 0.00 -TER -ATOM 2341 O WAT 576 8.051 19.883 9.064 1.00 0.00 -ATOM 2342 H1 WAT 576 7.785 19.323 9.054 1.00 0.00 -ATOM 2343 H2 WAT 576 7.705 20.389 9.157 1.00 0.00 -TER -ATOM 2344 O WAT 577 16.739 29.018 1.093 1.00 0.00 -ATOM 2345 H1 WAT 577 17.096 29.268 1.533 1.00 0.00 -ATOM 2346 H2 WAT 577 16.898 29.072 0.496 1.00 0.00 -TER -ATOM 2347 O WAT 578 0.624 10.831 1.144 1.00 0.00 -ATOM 2348 H1 WAT 578 0.946 11.330 1.322 1.00 0.00 -ATOM 2349 H2 WAT 578 0.005 10.833 1.178 1.00 0.00 -TER -ATOM 2350 O WAT 579 27.268 14.730 7.819 1.00 0.00 -ATOM 2351 H1 WAT 579 26.890 14.470 8.236 1.00 0.00 -ATOM 2352 H2 WAT 579 27.614 14.372 7.449 1.00 0.00 -TER -ATOM 2353 O WAT 580 19.792 5.042 2.290 1.00 0.00 -ATOM 2354 H1 WAT 580 19.956 4.786 2.830 1.00 0.00 -ATOM 2355 H2 WAT 580 19.551 5.614 2.278 1.00 0.00 -TER -ATOM 2356 O WAT 581 22.591 3.036 12.267 1.00 0.00 -ATOM 2357 H1 WAT 581 22.833 2.473 12.363 1.00 0.00 -ATOM 2358 H2 WAT 581 22.725 3.501 12.655 1.00 0.00 -TER -ATOM 2359 O WAT 582 16.847 26.183 17.521 1.00 0.00 -ATOM 2360 H1 WAT 582 16.324 25.977 17.782 1.00 0.00 -ATOM 2361 H2 WAT 582 16.822 26.529 17.007 1.00 0.00 -TER -ATOM 2362 O WAT 583 11.845 16.561 0.887 1.00 0.00 -ATOM 2363 H1 WAT 583 12.365 16.224 0.878 1.00 0.00 -ATOM 2364 H2 WAT 583 11.877 17.181 0.877 1.00 0.00 -TER -ATOM 2365 O WAT 584 19.952 5.171 28.770 1.00 0.00 -ATOM 2366 H1 WAT 584 19.535 5.458 29.128 1.00 0.00 -ATOM 2367 H2 WAT 584 19.978 5.296 28.164 1.00 0.00 -TER -ATOM 2368 O WAT 585 7.929 27.478 28.234 1.00 0.00 -ATOM 2369 H1 WAT 585 8.126 27.970 27.912 1.00 0.00 -ATOM 2370 H2 WAT 585 8.290 26.976 28.284 1.00 0.00 -TER -ATOM 2371 O WAT 586 0.024 12.176 17.327 1.00 0.00 -ATOM 2372 H1 WAT 586 0.267 11.606 17.300 1.00 0.00 -ATOM 2373 H2 WAT 586 0.395 12.671 17.370 1.00 0.00 -TER -ATOM 2374 O WAT 587 0.916 8.351 17.108 1.00 0.00 -ATOM 2375 H1 WAT 587 1.487 8.593 17.084 1.00 0.00 -ATOM 2376 H2 WAT 587 0.714 8.086 17.631 1.00 0.00 -TER -ATOM 2377 O WAT 588 24.325 3.809 21.910 1.00 0.00 -ATOM 2378 H1 WAT 588 24.607 4.351 21.804 1.00 0.00 -ATOM 2379 H2 WAT 588 23.737 3.726 21.733 1.00 0.00 -TER -ATOM 2380 O WAT 589 23.072 0.369 26.459 1.00 0.00 -ATOM 2381 H1 WAT 589 23.181 0.886 26.784 1.00 0.00 -ATOM 2382 H2 WAT 589 22.497 0.141 26.423 1.00 0.00 -TER -ATOM 2383 O WAT 590 15.769 6.099 6.111 1.00 0.00 -ATOM 2384 H1 WAT 590 15.383 6.442 5.767 1.00 0.00 -ATOM 2385 H2 WAT 590 15.705 5.482 6.125 1.00 0.00 -TER -ATOM 2386 O WAT 591 20.452 25.540 10.137 1.00 0.00 -ATOM 2387 H1 WAT 591 20.099 25.062 9.958 1.00 0.00 -ATOM 2388 H2 WAT 591 20.329 26.111 9.929 1.00 0.00 -TER -ATOM 2389 O WAT 592 23.683 13.553 25.602 1.00 0.00 -ATOM 2390 H1 WAT 592 24.147 13.512 26.012 1.00 0.00 -ATOM 2391 H2 WAT 592 23.398 13.039 25.404 1.00 0.00 -TER -ATOM 2392 O WAT 593 20.235 6.924 22.249 1.00 0.00 -ATOM 2393 H1 WAT 593 19.904 6.799 21.740 1.00 0.00 -ATOM 2394 H2 WAT 593 20.421 6.464 22.619 1.00 0.00 -TER -ATOM 2395 O WAT 594 20.353 12.061 12.506 1.00 0.00 -ATOM 2396 H1 WAT 594 20.784 12.505 12.465 1.00 0.00 -ATOM 2397 H2 WAT 594 20.523 11.465 12.534 1.00 0.00 -TER -ATOM 2398 O WAT 595 16.172 22.820 4.212 1.00 0.00 -ATOM 2399 H1 WAT 595 15.644 23.104 4.055 1.00 0.00 -ATOM 2400 H2 WAT 595 16.419 22.911 4.774 1.00 0.00 -TER -ATOM 2401 O WAT 596 4.942 3.930 28.791 1.00 0.00 -ATOM 2402 H1 WAT 596 5.328 3.466 28.932 1.00 0.00 -ATOM 2403 H2 WAT 596 4.331 3.861 28.871 1.00 0.00 -TER -ATOM 2404 O WAT 597 1.388 14.077 15.240 1.00 0.00 -ATOM 2405 H1 WAT 597 1.937 13.809 15.132 1.00 0.00 -ATOM 2406 H2 WAT 597 1.358 14.685 15.358 1.00 0.00 -TER -ATOM 2407 O WAT 598 15.339 5.137 7.860 1.00 0.00 -ATOM 2408 H1 WAT 598 14.940 4.919 7.439 1.00 0.00 -ATOM 2409 H2 WAT 598 15.328 5.737 8.016 1.00 0.00 -TER -ATOM 2410 O WAT 599 8.524 20.127 1.142 1.00 0.00 -ATOM 2411 H1 WAT 599 8.251 19.984 1.679 1.00 0.00 -ATOM 2412 H2 WAT 599 8.883 19.710 0.856 1.00 0.00 -TER -ATOM 2413 O WAT 600 7.891 25.567 11.856 1.00 0.00 -ATOM 2414 H1 WAT 600 7.522 25.070 11.820 1.00 0.00 -ATOM 2415 H2 WAT 600 8.507 25.499 11.836 1.00 0.00 -TER -ATOM 2416 O WAT 601 13.914 12.760 22.571 1.00 0.00 -ATOM 2417 H1 WAT 601 13.646 12.202 22.534 1.00 0.00 -ATOM 2418 H2 WAT 601 14.525 12.818 22.482 1.00 0.00 -TER -ATOM 2419 O WAT 602 29.611 28.907 16.177 1.00 0.00 -ATOM 2420 H1 WAT 602 30.096 28.589 16.397 1.00 0.00 -ATOM 2421 H2 WAT 602 29.052 28.640 16.150 1.00 0.00 -TER -ATOM 2422 O WAT 603 23.113 13.408 0.533 1.00 0.00 -ATOM 2423 H1 WAT 603 23.507 13.406 0.054 1.00 0.00 -ATOM 2424 H2 WAT 603 23.330 13.415 1.113 1.00 0.00 -TER -ATOM 2425 O WAT 604 17.943 5.499 16.646 1.00 0.00 -ATOM 2426 H1 WAT 604 18.552 5.610 16.668 1.00 0.00 -ATOM 2427 H2 WAT 604 17.732 4.916 16.674 1.00 0.00 -TER -ATOM 2428 O WAT 605 16.474 18.541 11.301 1.00 0.00 -ATOM 2429 H1 WAT 605 17.074 18.413 11.392 1.00 0.00 -ATOM 2430 H2 WAT 605 16.306 19.082 11.050 1.00 0.00 -TER -ATOM 2431 O WAT 606 1.372 21.474 10.713 1.00 0.00 -ATOM 2432 H1 WAT 606 1.851 21.253 11.039 1.00 0.00 -ATOM 2433 H2 WAT 606 1.467 21.734 10.158 1.00 0.00 -TER -ATOM 2434 O WAT 607 29.596 5.460 14.092 1.00 0.00 -ATOM 2435 H1 WAT 607 29.651 5.467 13.474 1.00 0.00 -ATOM 2436 H2 WAT 607 29.544 5.993 14.405 1.00 0.00 -TER -ATOM 2437 O WAT 608 28.336 23.268 11.013 1.00 0.00 -ATOM 2438 H1 WAT 608 28.896 23.146 11.250 1.00 0.00 -ATOM 2439 H2 WAT 608 27.924 22.810 10.941 1.00 0.00 -TER -ATOM 2440 O WAT 609 23.950 9.441 7.612 1.00 0.00 -ATOM 2441 H1 WAT 609 24.365 9.237 7.199 1.00 0.00 -ATOM 2442 H2 WAT 609 24.024 9.997 7.876 1.00 0.00 -TER -ATOM 2443 O WAT 610 13.658 1.846 27.460 1.00 0.00 -ATOM 2444 H1 WAT 610 13.252 1.387 27.366 1.00 0.00 -ATOM 2445 H2 WAT 610 13.718 2.097 28.024 1.00 0.00 -TER -ATOM 2446 O WAT 611 18.945 13.892 22.253 1.00 0.00 -ATOM 2447 H1 WAT 611 18.842 13.582 22.780 1.00 0.00 -ATOM 2448 H2 WAT 611 19.521 13.934 22.025 1.00 0.00 -TER -ATOM 2449 O WAT 612 16.340 18.818 25.765 1.00 0.00 -ATOM 2450 H1 WAT 612 16.574 19.276 25.419 1.00 0.00 -ATOM 2451 H2 WAT 612 15.846 18.923 26.125 1.00 0.00 -TER -ATOM 2452 O WAT 613 25.025 11.918 24.323 1.00 0.00 -ATOM 2453 H1 WAT 613 24.546 11.561 24.158 1.00 0.00 -ATOM 2454 H2 WAT 613 25.568 11.659 24.472 1.00 0.00 -TER -ATOM 2455 O WAT 614 4.473 22.423 26.386 1.00 0.00 -ATOM 2456 H1 WAT 614 3.922 22.139 26.395 1.00 0.00 -ATOM 2457 H2 WAT 614 4.989 22.104 26.512 1.00 0.00 -TER -ATOM 2458 O WAT 615 18.966 15.752 21.220 1.00 0.00 -ATOM 2459 H1 WAT 615 19.306 16.270 21.197 1.00 0.00 -ATOM 2460 H2 WAT 615 18.825 15.497 21.768 1.00 0.00 -TER -ATOM 2461 O WAT 616 4.755 27.625 18.274 1.00 0.00 -ATOM 2462 H1 WAT 616 4.494 27.867 17.766 1.00 0.00 -ATOM 2463 H2 WAT 616 4.988 27.998 18.710 1.00 0.00 -TER -ATOM 2464 O WAT 617 7.279 17.521 16.876 1.00 0.00 -ATOM 2465 H1 WAT 617 7.094 17.170 16.399 1.00 0.00 -ATOM 2466 H2 WAT 617 7.776 17.887 16.818 1.00 0.00 -TER -ATOM 2467 O WAT 618 5.770 9.157 28.486 1.00 0.00 -ATOM 2468 H1 WAT 618 5.541 9.047 29.052 1.00 0.00 -ATOM 2469 H2 WAT 618 6.296 8.882 28.306 1.00 0.00 -TER -ATOM 2470 O WAT 619 10.214 24.033 13.600 1.00 0.00 -ATOM 2471 H1 WAT 619 10.594 24.523 13.606 1.00 0.00 -ATOM 2472 H2 WAT 619 9.753 24.003 13.188 1.00 0.00 -TER -ATOM 2473 O WAT 620 15.415 18.665 1.759 1.00 0.00 -ATOM 2474 H1 WAT 620 14.916 18.306 1.845 1.00 0.00 -ATOM 2475 H2 WAT 620 15.347 19.277 1.686 1.00 0.00 -TER -ATOM 2476 O WAT 621 3.691 26.996 3.433 1.00 0.00 -ATOM 2477 H1 WAT 621 3.541 26.394 3.438 1.00 0.00 -ATOM 2478 H2 WAT 621 3.244 27.427 3.436 1.00 0.00 -TER -ATOM 2479 O WAT 622 16.187 3.619 21.624 1.00 0.00 -ATOM 2480 H1 WAT 622 16.150 4.225 21.500 1.00 0.00 -ATOM 2481 H2 WAT 622 15.673 3.272 21.631 1.00 0.00 -TER -ATOM 2482 O WAT 623 26.682 1.062 15.758 1.00 0.00 -ATOM 2483 H1 WAT 623 26.331 1.569 15.821 1.00 0.00 -ATOM 2484 H2 WAT 623 27.292 1.117 15.661 1.00 0.00 -TER -ATOM 2485 O WAT 624 0.883 14.195 25.501 1.00 0.00 -ATOM 2486 H1 WAT 624 1.432 14.242 25.787 1.00 0.00 -ATOM 2487 H2 WAT 624 0.679 13.641 25.311 1.00 0.00 -TER -ATOM 2488 O WAT 625 12.034 7.988 28.553 1.00 0.00 -ATOM 2489 H1 WAT 625 11.958 7.458 28.241 1.00 0.00 -ATOM 2490 H2 WAT 625 12.366 8.449 28.305 1.00 0.00 -TER -ATOM 2491 O WAT 626 26.404 9.797 16.317 1.00 0.00 -ATOM 2492 H1 WAT 626 26.784 9.381 16.055 1.00 0.00 -ATOM 2493 H2 WAT 626 26.636 10.246 16.675 1.00 0.00 -TER -ATOM 2494 O WAT 627 6.824 1.764 3.949 1.00 0.00 -ATOM 2495 H1 WAT 627 7.065 2.310 3.781 1.00 0.00 -ATOM 2496 H2 WAT 627 7.128 1.238 3.821 1.00 0.00 -TER -ATOM 2497 O WAT 628 15.411 25.512 27.577 1.00 0.00 -ATOM 2498 H1 WAT 628 15.104 26.045 27.653 1.00 0.00 -ATOM 2499 H2 WAT 628 16.022 25.488 27.682 1.00 0.00 -TER -ATOM 2500 O WAT 629 23.086 12.082 2.118 1.00 0.00 -ATOM 2501 H1 WAT 629 23.093 12.115 2.737 1.00 0.00 -ATOM 2502 H2 WAT 629 23.616 12.011 1.805 1.00 0.00 -TER -ATOM 2503 O WAT 630 12.824 22.501 1.186 1.00 0.00 -ATOM 2504 H1 WAT 630 12.376 22.087 1.080 1.00 0.00 -ATOM 2505 H2 WAT 630 12.680 23.069 1.390 1.00 0.00 -TER -ATOM 2506 O WAT 631 3.381 7.653 3.562 1.00 0.00 -ATOM 2507 H1 WAT 631 3.070 7.128 3.452 1.00 0.00 -ATOM 2508 H2 WAT 631 3.101 8.124 3.853 1.00 0.00 -TER -ATOM 2509 O WAT 632 0.456 2.544 20.868 1.00 0.00 -ATOM 2510 H1 WAT 632 0.964 2.681 20.540 1.00 0.00 -ATOM 2511 H2 WAT 632 0.506 2.235 21.403 1.00 0.00 -TER -ATOM 2512 O WAT 633 11.231 10.549 2.905 1.00 0.00 -ATOM 2513 H1 WAT 633 11.787 10.625 2.643 1.00 0.00 -ATOM 2514 H2 WAT 633 11.150 10.682 3.506 1.00 0.00 -TER -ATOM 2515 O WAT 634 20.529 22.573 9.436 1.00 0.00 -ATOM 2516 H1 WAT 634 20.054 22.179 9.492 1.00 0.00 -ATOM 2517 H2 WAT 634 20.427 23.160 9.265 1.00 0.00 -TER -ATOM 2518 O WAT 635 0.391 17.323 4.832 1.00 0.00 -ATOM 2519 H1 WAT 635 0.814 17.767 4.925 1.00 0.00 -ATOM 2520 H2 WAT 635 0.013 17.153 5.293 1.00 0.00 -TER -ATOM 2521 O WAT 636 19.449 7.871 26.643 1.00 0.00 -ATOM 2522 H1 WAT 636 19.331 7.682 26.064 1.00 0.00 -ATOM 2523 H2 WAT 636 19.588 7.456 27.082 1.00 0.00 -TER -ATOM 2524 O WAT 637 0.667 6.163 19.317 1.00 0.00 -ATOM 2525 H1 WAT 637 0.060 6.038 19.293 1.00 0.00 -ATOM 2526 H2 WAT 637 1.030 5.856 19.714 1.00 0.00 -TER -ATOM 2527 O WAT 638 10.157 29.397 25.047 1.00 0.00 -ATOM 2528 H1 WAT 638 10.175 29.711 25.582 1.00 0.00 -ATOM 2529 H2 WAT 638 9.722 28.964 24.956 1.00 0.00 -TER -ATOM 2530 O WAT 639 11.716 28.305 5.782 1.00 0.00 -ATOM 2531 H1 WAT 639 11.468 27.741 5.715 1.00 0.00 -ATOM 2532 H2 WAT 639 12.312 28.400 5.642 1.00 0.00 -TER -ATOM 2533 O WAT 640 16.139 14.010 7.414 1.00 0.00 -ATOM 2534 H1 WAT 640 16.412 13.466 7.532 1.00 0.00 -ATOM 2535 H2 WAT 640 15.560 14.025 7.194 1.00 0.00 -TER -ATOM 2536 O WAT 641 4.499 6.745 22.723 1.00 0.00 -ATOM 2537 H1 WAT 641 4.230 6.892 23.262 1.00 0.00 -ATOM 2538 H2 WAT 641 4.171 6.761 22.198 1.00 0.00 -TER -ATOM 2539 O WAT 642 12.412 3.593 17.019 1.00 0.00 -ATOM 2540 H1 WAT 642 12.023 4.075 17.048 1.00 0.00 -ATOM 2541 H2 WAT 642 12.999 3.679 16.840 1.00 0.00 -TER -ATOM 2542 O WAT 643 2.765 6.449 7.502 1.00 0.00 -ATOM 2543 H1 WAT 643 3.208 6.086 7.738 1.00 0.00 -ATOM 2544 H2 WAT 643 2.256 6.196 7.255 1.00 0.00 -TER -ATOM 2545 O WAT 644 18.180 0.247 2.789 1.00 0.00 -ATOM 2546 H1 WAT 644 18.044 0.170 2.189 1.00 0.00 -ATOM 2547 H2 WAT 644 18.130 0.808 3.049 1.00 0.00 -TER -ATOM 2548 O WAT 645 23.458 6.715 1.695 1.00 0.00 -ATOM 2549 H1 WAT 645 23.325 6.310 2.145 1.00 0.00 -ATOM 2550 H2 WAT 645 23.707 6.517 1.163 1.00 0.00 -TER -ATOM 2551 O WAT 646 9.506 13.715 11.780 1.00 0.00 -ATOM 2552 H1 WAT 646 8.961 13.447 11.905 1.00 0.00 -ATOM 2553 H2 WAT 646 9.673 14.232 12.079 1.00 0.00 -TER -ATOM 2554 O WAT 647 16.626 4.936 22.953 1.00 0.00 -ATOM 2555 H1 WAT 647 17.055 4.939 23.401 1.00 0.00 -ATOM 2556 H2 WAT 647 16.201 4.485 22.935 1.00 0.00 -TER -ATOM 2557 O WAT 648 22.598 9.551 6.010 1.00 0.00 -ATOM 2558 H1 WAT 648 23.212 9.578 6.090 1.00 0.00 -ATOM 2559 H2 WAT 648 22.267 10.074 5.972 1.00 0.00 -TER -ATOM 2560 O WAT 649 19.212 0.916 6.899 1.00 0.00 -ATOM 2561 H1 WAT 649 18.856 0.451 6.692 1.00 0.00 -ATOM 2562 H2 WAT 649 19.063 1.210 7.424 1.00 0.00 -TER -ATOM 2563 O WAT 650 26.575 25.952 3.202 1.00 0.00 -ATOM 2564 H1 WAT 650 26.411 25.396 3.421 1.00 0.00 -ATOM 2565 H2 WAT 650 26.194 26.437 3.271 1.00 0.00 -TER -ATOM 2566 O WAT 651 17.236 28.798 14.150 1.00 0.00 -ATOM 2567 H1 WAT 651 17.578 28.596 14.626 1.00 0.00 -ATOM 2568 H2 WAT 651 16.652 28.602 14.082 1.00 0.00 -TER -ATOM 2569 O WAT 652 26.786 24.812 11.619 1.00 0.00 -ATOM 2570 H1 WAT 652 26.816 25.359 11.909 1.00 0.00 -ATOM 2571 H2 WAT 652 26.289 24.669 11.276 1.00 0.00 -TER -ATOM 2572 O WAT 653 26.951 3.866 9.603 1.00 0.00 -ATOM 2573 H1 WAT 653 26.417 3.574 9.721 1.00 0.00 -ATOM 2574 H2 WAT 653 27.050 4.434 9.830 1.00 0.00 -TER -ATOM 2575 O WAT 654 13.518 14.700 29.364 1.00 0.00 -ATOM 2576 H1 WAT 654 13.205 14.422 29.822 1.00 0.00 -ATOM 2577 H2 WAT 654 14.042 15.007 29.489 1.00 0.00 -TER -ATOM 2578 O WAT 655 24.996 16.756 9.645 1.00 0.00 -ATOM 2579 H1 WAT 655 24.386 16.755 9.754 1.00 0.00 -ATOM 2580 H2 WAT 655 25.300 17.294 9.588 1.00 0.00 -TER -ATOM 2581 O WAT 656 1.863 3.842 21.740 1.00 0.00 -ATOM 2582 H1 WAT 656 1.889 4.461 21.747 1.00 0.00 -ATOM 2583 H2 WAT 656 1.313 3.555 21.757 1.00 0.00 -TER -ATOM 2584 O WAT 657 12.365 15.124 10.168 1.00 0.00 -ATOM 2585 H1 WAT 657 11.840 14.810 10.064 1.00 0.00 -ATOM 2586 H2 WAT 657 12.577 15.523 9.744 1.00 0.00 -TER -ATOM 2587 O WAT 658 15.789 27.162 19.729 1.00 0.00 -ATOM 2588 H1 WAT 658 15.984 26.588 19.856 1.00 0.00 -ATOM 2589 H2 WAT 658 15.216 27.338 19.890 1.00 0.00 -TER -ATOM 2590 O WAT 659 14.457 0.653 13.164 1.00 0.00 -ATOM 2591 H1 WAT 659 15.042 0.599 12.967 1.00 0.00 -ATOM 2592 H2 WAT 659 14.000 0.362 12.863 1.00 0.00 -TER -ATOM 2593 O WAT 660 12.708 0.624 17.862 1.00 0.00 -ATOM 2594 H1 WAT 660 12.210 0.927 18.072 1.00 0.00 -ATOM 2595 H2 WAT 660 12.753 0.010 17.938 1.00 0.00 -TER -ATOM 2596 O WAT 661 22.755 10.964 11.638 1.00 0.00 -ATOM 2597 H1 WAT 661 22.376 10.738 12.073 1.00 0.00 -ATOM 2598 H2 WAT 661 23.014 11.522 11.711 1.00 0.00 -TER -ATOM 2599 O WAT 662 4.358 7.457 7.106 1.00 0.00 -ATOM 2600 H1 WAT 662 4.883 7.682 6.866 1.00 0.00 -ATOM 2601 H2 WAT 662 4.241 6.848 7.078 1.00 0.00 -TER -ATOM 2602 O WAT 663 14.868 16.305 19.659 1.00 0.00 -ATOM 2603 H1 WAT 663 14.850 15.720 19.863 1.00 0.00 -ATOM 2604 H2 WAT 663 14.341 16.621 19.578 1.00 0.00 -TER -ATOM 2605 O WAT 664 21.613 15.234 12.106 1.00 0.00 -ATOM 2606 H1 WAT 664 22.175 14.974 12.117 1.00 0.00 -ATOM 2607 H2 WAT 664 21.106 14.878 12.099 1.00 0.00 -TER -ATOM 2608 O WAT 665 5.768 19.383 6.526 1.00 0.00 -ATOM 2609 H1 WAT 665 5.363 19.852 6.499 1.00 0.00 -ATOM 2610 H2 WAT 665 5.570 18.798 6.469 1.00 0.00 -TER -ATOM 2611 O WAT 666 26.548 20.813 13.483 1.00 0.00 -ATOM 2612 H1 WAT 666 26.581 20.550 14.044 1.00 0.00 -ATOM 2613 H2 WAT 666 26.453 20.461 12.982 1.00 0.00 -TER -ATOM 2614 O WAT 667 16.886 16.486 7.003 1.00 0.00 -ATOM 2615 H1 WAT 667 16.397 16.121 7.113 1.00 0.00 -ATOM 2616 H2 WAT 667 17.364 16.273 6.670 1.00 0.00 -TER -ATOM 2617 O WAT 668 29.322 1.347 18.616 1.00 0.00 -ATOM 2618 H1 WAT 668 28.724 1.429 18.474 1.00 0.00 -ATOM 2619 H2 WAT 668 29.605 0.815 18.470 1.00 0.00 -TER -ATOM 2620 O WAT 669 3.412 12.653 22.422 1.00 0.00 -ATOM 2621 H1 WAT 669 3.994 12.866 22.409 1.00 0.00 -ATOM 2622 H2 WAT 669 2.940 13.044 22.517 1.00 0.00 -TER -ATOM 2623 O WAT 670 24.589 22.982 2.729 1.00 0.00 -ATOM 2624 H1 WAT 670 24.209 22.520 2.565 1.00 0.00 -ATOM 2625 H2 WAT 670 24.360 23.547 2.843 1.00 0.00 -TER -ATOM 2626 O WAT 671 22.275 22.175 0.756 1.00 0.00 -ATOM 2627 H1 WAT 671 22.803 21.941 0.980 1.00 0.00 -ATOM 2628 H2 WAT 671 21.879 22.465 1.135 1.00 0.00 -TER -ATOM 2629 O WAT 672 6.150 25.426 11.523 1.00 0.00 -ATOM 2630 H1 WAT 672 5.992 25.993 11.717 1.00 0.00 -ATOM 2631 H2 WAT 672 5.873 24.927 11.765 1.00 0.00 -TER -ATOM 2632 O WAT 673 13.293 5.268 16.693 1.00 0.00 -ATOM 2633 H1 WAT 673 13.685 5.742 16.769 1.00 0.00 -ATOM 2634 H2 WAT 673 12.690 5.377 16.598 1.00 0.00 -TER -ATOM 2635 O WAT 674 18.171 0.388 21.636 1.00 0.00 -ATOM 2636 H1 WAT 674 18.580 0.100 21.269 1.00 0.00 -ATOM 2637 H2 WAT 674 18.349 0.876 21.975 1.00 0.00 -TER -ATOM 2638 O WAT 675 11.966 25.606 4.172 1.00 0.00 -ATOM 2639 H1 WAT 675 11.870 25.288 4.696 1.00 0.00 -ATOM 2640 H2 WAT 675 12.537 25.646 3.934 1.00 0.00 -TER -ATOM 2641 O WAT 676 9.796 13.885 1.942 1.00 0.00 -ATOM 2642 H1 WAT 676 10.041 13.315 1.938 1.00 0.00 -ATOM 2643 H2 WAT 676 9.996 14.311 1.539 1.00 0.00 -TER -ATOM 2644 O WAT 677 11.068 24.067 9.418 1.00 0.00 -ATOM 2645 H1 WAT 677 11.148 23.594 9.811 1.00 0.00 -ATOM 2646 H2 WAT 677 11.432 24.567 9.456 1.00 0.00 -TER -ATOM 2647 O WAT 678 1.409 14.408 2.349 1.00 0.00 -ATOM 2648 H1 WAT 678 1.320 13.795 2.320 1.00 0.00 -ATOM 2649 H2 WAT 678 1.161 14.778 1.918 1.00 0.00 -TER -ATOM 2650 O WAT 679 4.219 1.807 22.717 1.00 0.00 -ATOM 2651 H1 WAT 679 4.034 1.225 22.827 1.00 0.00 -ATOM 2652 H2 WAT 679 4.823 1.939 22.686 1.00 0.00 -TER -ATOM 2653 O WAT 680 17.304 6.646 4.998 1.00 0.00 -ATOM 2654 H1 WAT 680 17.771 6.239 4.968 1.00 0.00 -ATOM 2655 H2 WAT 680 17.226 7.063 4.545 1.00 0.00 -TER -ATOM 2656 O WAT 681 0.791 6.653 4.156 1.00 0.00 -ATOM 2657 H1 WAT 681 0.724 6.709 3.543 1.00 0.00 -ATOM 2658 H2 WAT 681 1.350 6.542 4.399 1.00 0.00 -TER -ATOM 2659 O WAT 682 9.314 22.656 5.858 1.00 0.00 -ATOM 2660 H1 WAT 682 8.763 22.933 5.797 1.00 0.00 -ATOM 2661 H2 WAT 682 9.816 22.992 5.998 1.00 0.00 -TER -ATOM 2662 O WAT 683 18.390 12.302 9.991 1.00 0.00 -ATOM 2663 H1 WAT 683 18.471 12.876 9.773 1.00 0.00 -ATOM 2664 H2 WAT 683 18.191 11.851 9.614 1.00 0.00 -TER -ATOM 2665 O WAT 684 6.768 1.546 17.285 1.00 0.00 -ATOM 2666 H1 WAT 684 6.614 1.351 17.853 1.00 0.00 -ATOM 2667 H2 WAT 684 7.038 2.099 17.210 1.00 0.00 -TER -ATOM 2668 O WAT 685 10.960 20.146 28.844 1.00 0.00 -ATOM 2669 H1 WAT 685 11.055 19.533 28.853 1.00 0.00 -ATOM 2670 H2 WAT 685 11.300 20.507 28.472 1.00 0.00 -TER -ATOM 2671 O WAT 686 27.577 7.927 23.028 1.00 0.00 -ATOM 2672 H1 WAT 686 27.445 7.744 22.450 1.00 0.00 -ATOM 2673 H2 WAT 686 27.529 8.526 23.182 1.00 0.00 -TER -ATOM 2674 O WAT 687 19.761 20.323 29.298 1.00 0.00 -ATOM 2675 H1 WAT 687 19.939 19.886 29.700 1.00 0.00 -ATOM 2676 H2 WAT 687 19.228 20.260 28.987 1.00 0.00 -TER -ATOM 2677 O WAT 688 8.940 29.095 20.918 1.00 0.00 -ATOM 2678 H1 WAT 688 9.544 29.205 20.832 1.00 0.00 -ATOM 2679 H2 WAT 688 8.541 29.173 20.450 1.00 0.00 -TER -ATOM 2680 O WAT 689 20.726 1.346 18.597 1.00 0.00 -ATOM 2681 H1 WAT 689 20.597 0.967 18.123 1.00 0.00 -ATOM 2682 H2 WAT 689 20.878 1.937 18.490 1.00 0.00 -TER -ATOM 2683 O WAT 690 17.751 17.758 17.905 1.00 0.00 -ATOM 2684 H1 WAT 690 17.475 17.410 18.337 1.00 0.00 -ATOM 2685 H2 WAT 690 17.410 18.047 17.475 1.00 0.00 -TER -ATOM 2686 O WAT 691 24.675 18.948 10.837 1.00 0.00 -ATOM 2687 H1 WAT 691 24.897 18.427 10.585 1.00 0.00 -ATOM 2688 H2 WAT 691 25.050 19.434 10.926 1.00 0.00 -TER -ATOM 2689 O WAT 692 6.775 0.494 8.262 1.00 0.00 -ATOM 2690 H1 WAT 692 6.473 0.961 7.989 1.00 0.00 -ATOM 2691 H2 WAT 692 7.347 0.581 8.484 1.00 0.00 -TER -ATOM 2692 O WAT 693 14.425 11.019 12.865 1.00 0.00 -ATOM 2693 H1 WAT 693 13.847 11.075 12.647 1.00 0.00 -ATOM 2694 H2 WAT 693 14.570 10.546 13.240 1.00 0.00 -TER -ATOM 2695 O WAT 694 13.984 10.252 5.176 1.00 0.00 -ATOM 2696 H1 WAT 694 13.747 10.703 5.529 1.00 0.00 -ATOM 2697 H2 WAT 694 14.523 10.339 4.882 1.00 0.00 -TER -ATOM 2698 O WAT 695 2.018 20.728 24.992 1.00 0.00 -ATOM 2699 H1 WAT 695 1.430 20.719 24.795 1.00 0.00 -ATOM 2700 H2 WAT 695 2.276 21.261 25.175 1.00 0.00 -TER -ATOM 2701 O WAT 696 26.276 6.993 10.122 1.00 0.00 -ATOM 2702 H1 WAT 696 26.756 6.737 9.824 1.00 0.00 -ATOM 2703 H2 WAT 696 26.132 6.807 10.696 1.00 0.00 -TER -ATOM 2704 O WAT 697 14.495 8.362 27.442 1.00 0.00 -ATOM 2705 H1 WAT 697 13.949 8.075 27.505 1.00 0.00 -ATOM 2706 H2 WAT 697 15.014 8.029 27.376 1.00 0.00 -TER -ATOM 2707 O WAT 698 26.067 20.835 20.188 1.00 0.00 -ATOM 2708 H1 WAT 698 26.402 20.313 20.165 1.00 0.00 -ATOM 2709 H2 WAT 698 25.488 20.841 19.969 1.00 0.00 -TER -ATOM 2710 O WAT 699 4.780 20.511 22.647 1.00 0.00 -ATOM 2711 H1 WAT 699 5.338 20.780 22.671 1.00 0.00 -ATOM 2712 H2 WAT 699 4.296 20.822 22.415 1.00 0.00 -TER -ATOM 2713 O WAT 700 14.454 11.331 2.272 1.00 0.00 -ATOM 2714 H1 WAT 700 14.970 11.458 2.591 1.00 0.00 -ATOM 2715 H2 WAT 700 14.425 10.824 1.916 1.00 0.00 -TER -ATOM 2716 O WAT 701 2.034 5.216 3.763 1.00 0.00 -ATOM 2717 H1 WAT 701 2.516 4.826 3.770 1.00 0.00 -ATOM 2718 H2 WAT 701 1.455 4.993 3.764 1.00 0.00 -TER -ATOM 2719 O WAT 702 18.196 0.891 18.348 1.00 0.00 -ATOM 2720 H1 WAT 702 18.602 0.721 18.784 1.00 0.00 -ATOM 2721 H2 WAT 702 17.622 1.063 18.509 1.00 0.00 -TER -ATOM 2722 O WAT 703 27.904 29.179 10.880 1.00 0.00 -ATOM 2723 H1 WAT 703 27.569 29.192 10.359 1.00 0.00 -ATOM 2724 H2 WAT 703 28.523 29.156 10.850 1.00 0.00 -TER -ATOM 2725 O WAT 704 22.868 27.779 24.910 1.00 0.00 -ATOM 2726 H1 WAT 704 23.450 27.939 25.047 1.00 0.00 -ATOM 2727 H2 WAT 704 22.414 28.200 24.944 1.00 0.00 -TER -ATOM 2728 O WAT 705 19.985 25.368 21.426 1.00 0.00 -ATOM 2729 H1 WAT 705 19.988 25.887 21.088 1.00 0.00 -ATOM 2730 H2 WAT 705 19.458 25.169 21.684 1.00 0.00 -TER -ATOM 2731 O WAT 706 18.434 17.989 0.927 1.00 0.00 -ATOM 2732 H1 WAT 706 18.016 17.530 0.935 1.00 0.00 -ATOM 2733 H2 WAT 706 19.024 17.873 1.078 1.00 0.00 -TER -ATOM 2734 O WAT 707 25.174 21.726 11.119 1.00 0.00 -ATOM 2735 H1 WAT 707 25.625 21.643 11.538 1.00 0.00 -ATOM 2736 H2 WAT 707 24.601 21.869 11.306 1.00 0.00 -TER -ATOM 2737 O WAT 708 5.595 26.420 15.688 1.00 0.00 -ATOM 2738 H1 WAT 708 5.671 27.002 15.886 1.00 0.00 -ATOM 2739 H2 WAT 708 5.876 25.952 15.982 1.00 0.00 -TER -ATOM 2740 O WAT 709 16.668 3.643 10.669 1.00 0.00 -ATOM 2741 H1 WAT 709 17.217 3.369 10.754 1.00 0.00 -ATOM 2742 H2 WAT 709 16.489 3.808 10.098 1.00 0.00 -TER -ATOM 2743 O WAT 710 13.823 12.152 5.213 1.00 0.00 -ATOM 2744 H1 WAT 710 13.932 12.759 5.274 1.00 0.00 -ATOM 2745 H2 WAT 710 13.923 11.872 4.669 1.00 0.00 -TER -ATOM 2746 O WAT 711 8.419 15.540 12.722 1.00 0.00 -ATOM 2747 H1 WAT 711 8.978 15.278 12.781 1.00 0.00 -ATOM 2748 H2 WAT 711 8.063 15.627 13.223 1.00 0.00 -TER -ATOM 2749 O WAT 712 19.668 12.892 4.052 1.00 0.00 -ATOM 2750 H1 WAT 712 19.986 12.363 4.113 1.00 0.00 -ATOM 2751 H2 WAT 712 19.238 13.046 4.471 1.00 0.00 -TER -ATOM 2752 O WAT 713 29.179 19.055 15.537 1.00 0.00 -ATOM 2753 H1 WAT 713 29.024 18.456 15.496 1.00 0.00 -ATOM 2754 H2 WAT 713 29.736 19.217 15.755 1.00 0.00 -TER -ATOM 2755 O WAT 714 13.097 10.126 3.429 1.00 0.00 -ATOM 2756 H1 WAT 714 13.138 9.537 3.616 1.00 0.00 -ATOM 2757 H2 WAT 714 13.544 10.530 3.577 1.00 0.00 -TER -ATOM 2758 O WAT 715 16.311 0.307 27.209 1.00 0.00 -ATOM 2759 H1 WAT 715 16.376 -0.002 26.675 1.00 0.00 -ATOM 2760 H2 WAT 715 16.684 0.785 27.338 1.00 0.00 -TER -ATOM 2761 O WAT 716 13.335 22.386 3.694 1.00 0.00 -ATOM 2762 H1 WAT 716 13.911 22.336 3.470 1.00 0.00 -ATOM 2763 H2 WAT 716 12.872 22.069 3.430 1.00 0.00 -TER -ATOM 2764 O WAT 717 27.148 23.488 14.824 1.00 0.00 -ATOM 2765 H1 WAT 717 27.439 23.798 15.276 1.00 0.00 -ATOM 2766 H2 WAT 717 26.832 23.797 14.390 1.00 0.00 -TER -ATOM 2767 O WAT 718 18.081 23.259 24.117 1.00 0.00 -ATOM 2768 H1 WAT 718 18.026 22.641 24.102 1.00 0.00 -ATOM 2769 H2 WAT 718 18.419 23.551 23.686 1.00 0.00 -TER -ATOM 2770 O WAT 719 12.445 1.270 2.427 1.00 0.00 -ATOM 2771 H1 WAT 719 12.704 1.052 1.907 1.00 0.00 -ATOM 2772 H2 WAT 719 12.149 1.815 2.421 1.00 0.00 -TER -ATOM 2773 O WAT 720 23.598 5.523 16.057 1.00 0.00 -ATOM 2774 H1 WAT 720 24.192 5.684 15.982 1.00 0.00 -ATOM 2775 H2 WAT 720 23.432 4.926 16.021 1.00 0.00 -TER -ATOM 2776 O WAT 721 19.582 5.015 24.511 1.00 0.00 -ATOM 2777 H1 WAT 721 19.340 4.514 24.784 1.00 0.00 -ATOM 2778 H2 WAT 721 20.158 4.996 24.282 1.00 0.00 -TER -ATOM 2779 O WAT 722 13.762 20.382 18.508 1.00 0.00 -ATOM 2780 H1 WAT 722 13.441 20.778 18.861 1.00 0.00 -ATOM 2781 H2 WAT 722 14.140 19.967 18.773 1.00 0.00 -TER -ATOM 2782 O WAT 723 2.369 8.255 7.479 1.00 0.00 -ATOM 2783 H1 WAT 723 1.960 7.789 7.472 1.00 0.00 -ATOM 2784 H2 WAT 723 2.169 8.843 7.476 1.00 0.00 -TER -ATOM 2785 O WAT 724 26.496 4.907 28.710 1.00 0.00 -ATOM 2786 H1 WAT 724 26.185 4.885 28.174 1.00 0.00 -ATOM 2787 H2 WAT 724 26.568 5.448 29.004 1.00 0.00 -TER -ATOM 2788 O WAT 725 15.235 17.292 7.492 1.00 0.00 -ATOM 2789 H1 WAT 725 15.077 17.881 7.381 1.00 0.00 -ATOM 2790 H2 WAT 725 14.818 16.897 7.726 1.00 0.00 -TER -ATOM 2791 O WAT 726 0.591 4.132 7.200 1.00 0.00 -ATOM 2792 H1 WAT 726 0.017 4.088 6.971 1.00 0.00 -ATOM 2793 H2 WAT 726 0.679 4.177 7.812 1.00 0.00 -TER -ATOM 2794 O WAT 727 2.593 1.316 6.350 1.00 0.00 -ATOM 2795 H1 WAT 727 2.066 1.633 6.427 1.00 0.00 -ATOM 2796 H2 WAT 727 3.128 1.619 6.269 1.00 0.00 -TER -ATOM 2797 O WAT 728 14.000 24.582 0.586 1.00 0.00 -ATOM 2798 H1 WAT 728 14.063 24.612 -0.030 1.00 0.00 -ATOM 2799 H2 WAT 728 14.383 24.228 0.920 1.00 0.00 -TER -ATOM 2800 O WAT 729 8.703 14.873 10.470 1.00 0.00 -ATOM 2801 H1 WAT 729 8.590 14.265 10.522 1.00 0.00 -ATOM 2802 H2 WAT 729 9.225 15.068 10.199 1.00 0.00 -TER -ATOM 2803 O WAT 730 6.552 14.170 22.041 1.00 0.00 -ATOM 2804 H1 WAT 730 6.640 14.414 22.605 1.00 0.00 -ATOM 2805 H2 WAT 730 6.715 13.583 21.928 1.00 0.00 -TER -ATOM 2806 O WAT 731 2.302 24.467 12.644 1.00 0.00 -ATOM 2807 H1 WAT 731 2.824 24.799 12.608 1.00 0.00 -ATOM 2808 H2 WAT 731 2.324 23.849 12.607 1.00 0.00 -TER -ATOM 2809 O WAT 732 27.548 17.988 0.314 1.00 0.00 -ATOM 2810 H1 WAT 732 27.454 18.097 0.917 1.00 0.00 -ATOM 2811 H2 WAT 732 27.135 17.658 -0.010 1.00 0.00 -TER -ATOM 2812 O WAT 733 8.274 10.459 6.955 1.00 0.00 -ATOM 2813 H1 WAT 733 8.760 10.089 7.059 1.00 0.00 -ATOM 2814 H2 WAT 733 8.340 11.075 6.990 1.00 0.00 -TER -ATOM 2815 O WAT 734 24.774 23.886 15.923 1.00 0.00 -ATOM 2816 H1 WAT 734 25.173 23.412 15.892 1.00 0.00 -ATOM 2817 H2 WAT 734 24.164 23.781 15.896 1.00 0.00 -TER -ATOM 2818 O WAT 735 19.200 0.230 23.990 1.00 0.00 -ATOM 2819 H1 WAT 735 19.496 -0.002 23.497 1.00 0.00 -ATOM 2820 H2 WAT 735 19.100 0.841 24.032 1.00 0.00 -TER -ATOM 2821 O WAT 736 1.093 21.093 8.334 1.00 0.00 -ATOM 2822 H1 WAT 736 1.164 21.018 7.723 1.00 0.00 -ATOM 2823 H2 WAT 736 1.484 20.816 8.728 1.00 0.00 -TER -ATOM 2824 O WAT 737 4.199 5.619 25.451 1.00 0.00 -ATOM 2825 H1 WAT 737 4.674 5.327 25.722 1.00 0.00 -ATOM 2826 H2 WAT 737 4.284 5.918 24.914 1.00 0.00 -TER -ATOM 2827 O WAT 738 11.477 26.191 6.509 1.00 0.00 -ATOM 2828 H1 WAT 738 11.452 25.707 6.895 1.00 0.00 -ATOM 2829 H2 WAT 738 11.066 26.652 6.563 1.00 0.00 -TER -ATOM 2830 O WAT 739 16.601 21.780 16.556 1.00 0.00 -ATOM 2831 H1 WAT 739 16.259 21.368 16.868 1.00 0.00 -ATOM 2832 H2 WAT 739 16.324 22.217 16.214 1.00 0.00 -TER -ATOM 2833 O WAT 740 16.472 29.353 7.511 1.00 0.00 -ATOM 2834 H1 WAT 740 16.595 28.750 7.589 1.00 0.00 -ATOM 2835 H2 WAT 740 15.982 29.528 7.174 1.00 0.00 -TER -ATOM 2836 O WAT 741 5.303 16.361 13.837 1.00 0.00 -ATOM 2837 H1 WAT 741 5.876 16.435 14.063 1.00 0.00 -ATOM 2838 H2 WAT 741 5.015 16.835 13.560 1.00 0.00 -TER -ATOM 2839 O WAT 742 4.223 26.095 26.295 1.00 0.00 -ATOM 2840 H1 WAT 742 4.050 25.551 26.537 1.00 0.00 -ATOM 2841 H2 WAT 742 4.159 26.199 25.688 1.00 0.00 -TER -ATOM 2842 O WAT 743 8.969 8.230 23.872 1.00 0.00 -ATOM 2843 H1 WAT 743 9.517 8.519 23.858 1.00 0.00 -ATOM 2844 H2 WAT 743 8.541 8.396 24.288 1.00 0.00 -TER -ATOM 2845 O WAT 744 27.789 28.421 6.171 1.00 0.00 -ATOM 2846 H1 WAT 744 28.000 27.991 5.778 1.00 0.00 -ATOM 2847 H2 WAT 744 27.426 28.879 5.964 1.00 0.00 -TER -ATOM 2848 O WAT 745 9.927 21.358 8.376 1.00 0.00 -ATOM 2849 H1 WAT 745 9.937 21.951 8.194 1.00 0.00 -ATOM 2850 H2 WAT 745 10.415 20.992 8.267 1.00 0.00 -TER -ATOM 2851 O WAT 746 22.730 5.731 25.115 1.00 0.00 -ATOM 2852 H1 WAT 746 22.566 5.908 24.544 1.00 0.00 -ATOM 2853 H2 WAT 746 23.323 5.598 25.240 1.00 0.00 -TER -ATOM 2854 O WAT 747 10.696 21.991 30.011 1.00 0.00 -ATOM 2855 H1 WAT 747 11.094 22.414 29.793 1.00 0.00 -ATOM 2856 H2 WAT 747 10.665 21.430 29.749 1.00 0.00 -TER -ATOM 2857 O WAT 748 20.458 3.485 16.403 1.00 0.00 -ATOM 2858 H1 WAT 748 21.020 3.339 16.618 1.00 0.00 -ATOM 2859 H2 WAT 748 20.099 3.048 16.149 1.00 0.00 -TER -ATOM 2860 O WAT 749 19.509 21.261 4.906 1.00 0.00 -ATOM 2861 H1 WAT 749 20.119 21.195 4.999 1.00 0.00 -ATOM 2862 H2 WAT 749 19.281 21.258 4.329 1.00 0.00 -TER -ATOM 2863 O WAT 750 22.779 23.298 22.849 1.00 0.00 -ATOM 2864 H1 WAT 750 22.631 23.879 22.689 1.00 0.00 -ATOM 2865 H2 WAT 750 23.343 23.173 23.073 1.00 0.00 -TER -ATOM 2866 O WAT 751 11.681 1.914 9.186 1.00 0.00 -ATOM 2867 H1 WAT 751 11.900 1.955 9.764 1.00 0.00 -ATOM 2868 H2 WAT 751 12.018 2.125 8.710 1.00 0.00 -TER -ATOM 2869 O WAT 752 21.564 5.767 27.608 1.00 0.00 -ATOM 2870 H1 WAT 752 21.364 5.180 27.607 1.00 0.00 -ATOM 2871 H2 WAT 752 21.160 6.233 27.671 1.00 0.00 -TER -ATOM 2872 O WAT 753 23.913 23.411 19.879 1.00 0.00 -ATOM 2873 H1 WAT 753 23.376 23.103 19.911 1.00 0.00 -ATOM 2874 H2 WAT 753 24.450 23.101 19.901 1.00 0.00 -TER -ATOM 2875 O WAT 754 26.257 20.471 25.127 1.00 0.00 -ATOM 2876 H1 WAT 754 26.112 19.990 25.491 1.00 0.00 -ATOM 2877 H2 WAT 754 26.788 20.777 25.216 1.00 0.00 -TER -ATOM 2878 O WAT 755 9.268 28.362 1.596 1.00 0.00 -ATOM 2879 H1 WAT 755 9.010 27.803 1.669 1.00 0.00 -ATOM 2880 H2 WAT 755 9.277 28.763 2.069 1.00 0.00 -TER -ATOM 2881 O WAT 756 5.294 26.052 29.284 1.00 0.00 -ATOM 2882 H1 WAT 756 5.794 26.005 29.648 1.00 0.00 -ATOM 2883 H2 WAT 756 5.068 25.550 28.999 1.00 0.00 -TER -ATOM 2884 O WAT 757 4.367 17.711 5.234 1.00 0.00 -ATOM 2885 H1 WAT 757 4.902 17.399 5.238 1.00 0.00 -ATOM 2886 H2 WAT 757 4.368 18.330 5.275 1.00 0.00 -TER -ATOM 2887 O WAT 758 25.501 0.948 14.326 1.00 0.00 -ATOM 2888 H1 WAT 758 25.331 0.389 14.532 1.00 0.00 -ATOM 2889 H2 WAT 758 26.065 1.169 14.458 1.00 0.00 -TER -ATOM 2890 O WAT 759 20.692 0.861 22.146 1.00 0.00 -ATOM 2891 H1 WAT 759 20.127 0.609 22.107 1.00 0.00 -ATOM 2892 H2 WAT 759 20.756 1.477 22.170 1.00 0.00 -TER -ATOM 2893 O WAT 760 7.395 12.192 5.973 1.00 0.00 -ATOM 2894 H1 WAT 760 7.338 11.579 6.042 1.00 0.00 -ATOM 2895 H2 WAT 760 7.855 12.423 5.626 1.00 0.00 -TER -ATOM 2896 O WAT 761 6.583 18.085 3.145 1.00 0.00 -ATOM 2897 H1 WAT 761 7.016 18.174 3.580 1.00 0.00 -ATOM 2898 H2 WAT 761 6.009 18.304 3.230 1.00 0.00 -TER -ATOM 2899 O WAT 762 17.852 27.278 12.971 1.00 0.00 -ATOM 2900 H1 WAT 762 17.573 26.734 13.073 1.00 0.00 -ATOM 2901 H2 WAT 762 18.471 27.318 12.997 1.00 0.00 -TER -ATOM 2902 O WAT 763 17.006 5.082 7.006 1.00 0.00 -ATOM 2903 H1 WAT 763 17.253 5.650 7.035 1.00 0.00 -ATOM 2904 H2 WAT 763 17.214 4.635 7.382 1.00 0.00 -TER -ATOM 2905 O WAT 764 22.503 21.177 24.460 1.00 0.00 -ATOM 2906 H1 WAT 764 22.850 20.681 24.326 1.00 0.00 -ATOM 2907 H2 WAT 764 21.887 21.150 24.395 1.00 0.00 -TER -ATOM 2908 O WAT 765 10.801 19.288 7.097 1.00 0.00 -ATOM 2909 H1 WAT 765 11.119 19.449 6.590 1.00 0.00 -ATOM 2910 H2 WAT 765 11.039 18.876 7.495 1.00 0.00 -TER -ATOM 2911 O WAT 766 24.857 3.332 15.544 1.00 0.00 -ATOM 2912 H1 WAT 766 25.202 2.817 15.550 1.00 0.00 -ATOM 2913 H2 WAT 766 25.051 3.839 15.843 1.00 0.00 -TER -ATOM 2914 O WAT 767 3.438 13.456 7.714 1.00 0.00 -ATOM 2915 H1 WAT 767 3.185 12.891 7.698 1.00 0.00 -ATOM 2916 H2 WAT 767 3.153 13.932 7.436 1.00 0.00 -TER -ATOM 2917 O WAT 768 11.570 14.493 28.591 1.00 0.00 -ATOM 2918 H1 WAT 768 12.011 14.914 28.480 1.00 0.00 -ATOM 2919 H2 WAT 768 11.137 14.604 29.021 1.00 0.00 -TER -ATOM 2920 O WAT 769 1.252 26.456 14.732 1.00 0.00 -ATOM 2921 H1 WAT 769 1.643 25.981 14.815 1.00 0.00 -ATOM 2922 H2 WAT 769 1.411 27.025 14.920 1.00 0.00 -TER -ATOM 2923 O WAT 770 16.839 11.336 11.734 1.00 0.00 -ATOM 2924 H1 WAT 770 16.967 11.615 12.273 1.00 0.00 -ATOM 2925 H2 WAT 770 16.265 11.361 11.501 1.00 0.00 -TER -ATOM 2926 O WAT 771 3.123 4.615 29.011 1.00 0.00 -ATOM 2927 H1 WAT 771 3.235 5.142 28.705 1.00 0.00 -ATOM 2928 H2 WAT 771 2.758 4.181 28.758 1.00 0.00 -TER -ATOM 2929 O WAT 772 18.917 27.193 0.628 1.00 0.00 -ATOM 2930 H1 WAT 772 18.502 27.654 0.638 1.00 0.00 -ATOM 2931 H2 WAT 772 18.725 26.604 0.606 1.00 0.00 -TER -ATOM 2932 O WAT 773 14.655 28.091 11.360 1.00 0.00 -ATOM 2933 H1 WAT 773 15.076 28.100 11.814 1.00 0.00 -ATOM 2934 H2 WAT 773 14.342 27.570 11.238 1.00 0.00 -TER -ATOM 2935 O WAT 774 3.616 18.923 27.987 1.00 0.00 -ATOM 2936 H1 WAT 774 3.473 18.550 27.513 1.00 0.00 -ATOM 2937 H2 WAT 774 3.208 19.012 28.446 1.00 0.00 -TER -ATOM 2938 O WAT 775 4.198 8.984 5.603 1.00 0.00 -ATOM 2939 H1 WAT 775 4.745 9.164 5.833 1.00 0.00 -ATOM 2940 H2 WAT 775 4.145 8.431 5.327 1.00 0.00 -TER -ATOM 2941 O WAT 776 23.045 23.235 6.758 1.00 0.00 -ATOM 2942 H1 WAT 776 23.384 23.744 6.859 1.00 0.00 -ATOM 2943 H2 WAT 776 23.002 22.999 6.186 1.00 0.00 -TER -ATOM 2944 O WAT 777 15.089 25.630 0.759 1.00 0.00 -ATOM 2945 H1 WAT 777 14.887 26.214 0.705 1.00 0.00 -ATOM 2946 H2 WAT 777 15.467 25.474 1.225 1.00 0.00 -TER -ATOM 2947 O WAT 778 5.497 7.224 9.494 1.00 0.00 -ATOM 2948 H1 WAT 778 6.097 7.380 9.509 1.00 0.00 -ATOM 2949 H2 WAT 778 5.329 6.652 9.323 1.00 0.00 -TER -ATOM 2950 O WAT 779 10.787 23.605 27.601 1.00 0.00 -ATOM 2951 H1 WAT 779 10.267 23.941 27.631 1.00 0.00 -ATOM 2952 H2 WAT 779 10.757 22.986 27.613 1.00 0.00 -TER -ATOM 2953 O WAT 780 16.219 5.627 25.624 1.00 0.00 -ATOM 2954 H1 WAT 780 15.821 5.317 25.984 1.00 0.00 -ATOM 2955 H2 WAT 780 16.041 6.151 25.343 1.00 0.00 -TER -ATOM 2956 O WAT 781 12.111 24.120 14.226 1.00 0.00 -ATOM 2957 H1 WAT 781 11.947 24.718 14.216 1.00 0.00 -ATOM 2958 H2 WAT 781 12.711 23.963 14.212 1.00 0.00 -TER -ATOM 2959 O WAT 782 28.323 13.186 9.636 1.00 0.00 -ATOM 2960 H1 WAT 782 27.886 13.064 10.058 1.00 0.00 -ATOM 2961 H2 WAT 782 28.688 12.731 9.426 1.00 0.00 -TER -ATOM 2962 O WAT 783 25.857 12.297 16.181 1.00 0.00 -ATOM 2963 H1 WAT 783 26.354 12.379 16.541 1.00 0.00 -ATOM 2964 H2 WAT 783 25.300 12.202 16.437 1.00 0.00 -TER -ATOM 2965 O WAT 784 28.205 9.842 6.275 1.00 0.00 -ATOM 2966 H1 WAT 784 27.601 9.773 6.397 1.00 0.00 -ATOM 2967 H2 WAT 784 28.558 9.344 6.167 1.00 0.00 -TER -ATOM 2968 O WAT 785 21.481 13.758 28.910 1.00 0.00 -ATOM 2969 H1 WAT 785 20.865 13.821 28.932 1.00 0.00 -ATOM 2970 H2 WAT 785 21.844 14.260 28.900 1.00 0.00 -TER -ATOM 2971 O WAT 786 21.799 5.570 21.579 1.00 0.00 -ATOM 2972 H1 WAT 786 21.601 6.103 21.827 1.00 0.00 -ATOM 2973 H2 WAT 786 22.400 5.421 21.603 1.00 0.00 -TER -ATOM 2974 O WAT 787 5.222 0.644 9.626 1.00 0.00 -ATOM 2975 H1 WAT 787 5.259 0.521 10.233 1.00 0.00 -ATOM 2976 H2 WAT 787 5.087 1.217 9.434 1.00 0.00 -TER -ATOM 2977 O WAT 788 3.168 22.679 5.662 1.00 0.00 -ATOM 2978 H1 WAT 788 2.803 22.808 5.177 1.00 0.00 -ATOM 2979 H2 WAT 788 3.532 22.177 5.650 1.00 0.00 -TER -ATOM 2980 O WAT 789 17.212 17.285 24.632 1.00 0.00 -ATOM 2981 H1 WAT 789 17.444 17.461 24.085 1.00 0.00 -ATOM 2982 H2 WAT 789 16.828 17.661 24.941 1.00 0.00 -TER -ATOM 2983 O WAT 790 19.903 1.835 14.832 1.00 0.00 -ATOM 2984 H1 WAT 790 19.737 1.238 14.843 1.00 0.00 -ATOM 2985 H2 WAT 790 19.469 2.278 14.827 1.00 0.00 -TER -ATOM 2986 O WAT 791 11.148 28.112 3.434 1.00 0.00 -ATOM 2987 H1 WAT 791 11.229 28.724 3.380 1.00 0.00 -ATOM 2988 H2 WAT 791 11.639 27.736 3.473 1.00 0.00 -TER -ATOM 2989 O WAT 792 23.500 14.424 5.142 1.00 0.00 -ATOM 2990 H1 WAT 792 23.933 14.831 5.320 1.00 0.00 -ATOM 2991 H2 WAT 792 23.576 13.819 5.257 1.00 0.00 -TER -ATOM 2992 O WAT 793 25.582 8.998 21.912 1.00 0.00 -ATOM 2993 H1 WAT 793 26.052 9.007 22.316 1.00 0.00 -ATOM 2994 H2 WAT 793 25.640 9.277 21.361 1.00 0.00 -TER -ATOM 2995 O WAT 794 8.416 23.752 2.173 1.00 0.00 -ATOM 2996 H1 WAT 794 8.629 23.180 2.279 1.00 0.00 -ATOM 2997 H2 WAT 794 8.641 24.085 1.702 1.00 0.00 -TER -ATOM 2998 O WAT 795 10.286 19.121 10.424 1.00 0.00 -ATOM 2999 H1 WAT 795 9.822 19.066 10.016 1.00 0.00 -ATOM 3000 H2 WAT 795 10.840 18.873 10.299 1.00 0.00 -TER -ATOM 3001 O WAT 796 25.059 14.203 9.405 1.00 0.00 -ATOM 3002 H1 WAT 796 24.798 14.582 8.990 1.00 0.00 -ATOM 3003 H2 WAT 796 25.500 14.416 9.785 1.00 0.00 -TER -ATOM 3004 O WAT 797 3.092 2.673 25.356 1.00 0.00 -ATOM 3005 H1 WAT 797 3.320 3.128 25.710 1.00 0.00 -ATOM 3006 H2 WAT 797 2.695 2.804 24.899 1.00 0.00 -TER -ATOM 3007 O WAT 798 16.778 29.579 10.499 1.00 0.00 -ATOM 3008 H1 WAT 798 16.743 29.847 9.941 1.00 0.00 -ATOM 3009 H2 WAT 798 16.261 29.387 10.783 1.00 0.00 -TER -ATOM 3010 O WAT 799 25.296 0.534 12.170 1.00 0.00 -ATOM 3011 H1 WAT 799 25.826 0.513 12.492 1.00 0.00 -ATOM 3012 H2 WAT 799 25.224 0.177 11.668 1.00 0.00 -TER -ATOM 3013 O WAT 800 1.805 9.686 1.608 1.00 0.00 -ATOM 3014 H1 WAT 800 1.988 9.774 2.194 1.00 0.00 -ATOM 3015 H2 WAT 800 1.572 9.139 1.435 1.00 0.00 -TER -ATOM 3016 O WAT 801 10.012 11.323 28.890 1.00 0.00 -ATOM 3017 H1 WAT 801 10.613 11.473 28.860 1.00 0.00 -ATOM 3018 H2 WAT 801 9.604 11.725 29.127 1.00 0.00 -TER -END diff --git a/autosolvate/tests/refs/multicomponent/naphthalene-acetonitrile-water.prmtop b/autosolvate/tests/refs/multicomponent/naphthalene-acetonitrile-water.prmtop deleted file mode 100644 index bce49b0..0000000 --- a/autosolvate/tests/refs/multicomponent/naphthalene-acetonitrile-water.prmtop +++ /dev/null @@ -1,7029 +0,0 @@ -%VERSION VERSION_STAMP = V0001.000 DATE = 07/02/24 00:56:48 -%FLAG TITLE -%FORMAT(20a4) -default_name -%FLAG POINTERS -%FORMAT(10I8) - 3018 7 2408 411 1216 214 634 20 0 0 - 5689 801 411 214 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 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 -C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 -H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 -N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 -C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 -H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 -N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 -C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 -H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 -N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 N1 C2 C3 H4 H5 H6 O H1 -H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O -H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 -O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 -H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O -H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 -O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 -H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O -H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 -O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 -H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O -H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 -O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 -H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O -H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 -O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 -H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O -H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 -O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 -H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O -H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 -O H1 H2 O H1 H2 O H1 H2 O H1 H2 O 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O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O -H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 -O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 -H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O -H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 -O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 -H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O -H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 -O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 -H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O -H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 -O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 -H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O -H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 -O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 -H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O -H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 -O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 -H2 O H1 H2 O H1 H2 O H1 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C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N -C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N -C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N -C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N -C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N -C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N -C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N -C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N C3N -C3N 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 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 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 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 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 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 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 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 -%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 - 673 679 685 691 697 703 709 715 721 727 - 733 739 745 751 757 763 769 775 781 787 - 793 799 805 811 817 823 829 835 841 847 - 853 859 865 871 877 883 889 895 901 907 - 913 919 925 931 937 943 949 955 961 967 - 973 979 985 991 997 1003 1009 1015 1021 1027 - 1033 1039 1045 1051 1057 1063 1069 1075 1081 1087 - 1093 1099 1105 1111 1117 1123 1129 1135 1141 1147 - 1153 1159 1165 1171 1177 1183 1189 1195 1201 1207 - 1213 1219 1222 1225 1228 1231 1234 1237 1240 1243 - 1246 1249 1252 1255 1258 1261 1264 1267 1270 1273 - 1276 1279 1282 1285 1288 1291 1294 1297 1300 1303 - 1306 1309 1312 1315 1318 1321 1324 1327 1330 1333 - 1336 1339 1342 1345 1348 1351 1354 1357 1360 1363 - 1366 1369 1372 1375 1378 1381 1384 1387 1390 1393 - 1396 1399 1402 1405 1408 1411 1414 1417 1420 1423 - 1426 1429 1432 1435 1438 1441 1444 1447 1450 1453 - 1456 1459 1462 1465 1468 1471 1474 1477 1480 1483 - 1486 1489 1492 1495 1498 1501 1504 1507 1510 1513 - 1516 1519 1522 1525 1528 1531 1534 1537 1540 1543 - 1546 1549 1552 1555 1558 1561 1564 1567 1570 1573 - 1576 1579 1582 1585 1588 1591 1594 1597 1600 1603 - 1606 1609 1612 1615 1618 1621 1624 1627 1630 1633 - 1636 1639 1642 1645 1648 1651 1654 1657 1660 1663 - 1666 1669 1672 1675 1678 1681 1684 1687 1690 1693 - 1696 1699 1702 1705 1708 1711 1714 1717 1720 1723 - 1726 1729 1732 1735 1738 1741 1744 1747 1750 1753 - 1756 1759 1762 1765 1768 1771 1774 1777 1780 1783 - 1786 1789 1792 1795 1798 1801 1804 1807 1810 1813 - 1816 1819 1822 1825 1828 1831 1834 1837 1840 1843 - 1846 1849 1852 1855 1858 1861 1864 1867 1870 1873 - 1876 1879 1882 1885 1888 1891 1894 1897 1900 1903 - 1906 1909 1912 1915 1918 1921 1924 1927 1930 1933 - 1936 1939 1942 1945 1948 1951 1954 1957 1960 1963 - 1966 1969 1972 1975 1978 1981 1984 1987 1990 1993 - 1996 1999 2002 2005 2008 2011 2014 2017 2020 2023 - 2026 2029 2032 2035 2038 2041 2044 2047 2050 2053 - 2056 2059 2062 2065 2068 2071 2074 2077 2080 2083 - 2086 2089 2092 2095 2098 2101 2104 2107 2110 2113 - 2116 2119 2122 2125 2128 2131 2134 2137 2140 2143 - 2146 2149 2152 2155 2158 2161 2164 2167 2170 2173 - 2176 2179 2182 2185 2188 2191 2194 2197 2200 2203 - 2206 2209 2212 2215 2218 2221 2224 2227 2230 2233 - 2236 2239 2242 2245 2248 2251 2254 2257 2260 2263 - 2266 2269 2272 2275 2278 2281 2284 2287 2290 2293 - 2296 2299 2302 2305 2308 2311 2314 2317 2320 2323 - 2326 2329 2332 2335 2338 2341 2344 2347 2350 2353 - 2356 2359 2362 2365 2368 2371 2374 2377 2380 2383 - 2386 2389 2392 2395 2398 2401 2404 2407 2410 2413 - 2416 2419 2422 2425 2428 2431 2434 2437 2440 2443 - 2446 2449 2452 2455 2458 2461 2464 2467 2470 2473 - 2476 2479 2482 2485 2488 2491 2494 2497 2500 2503 - 2506 2509 2512 2515 2518 2521 2524 2527 2530 2533 - 2536 2539 2542 2545 2548 2551 2554 2557 2560 2563 - 2566 2569 2572 2575 2578 2581 2584 2587 2590 2593 - 2596 2599 2602 2605 2608 2611 2614 2617 2620 2623 - 2626 2629 2632 2635 2638 2641 2644 2647 2650 2653 - 2656 2659 2662 2665 2668 2671 2674 2677 2680 2683 - 2686 2689 2692 2695 2698 2701 2704 2707 2710 2713 - 2716 2719 2722 2725 2728 2731 2734 2737 2740 2743 - 2746 2749 2752 2755 2758 2761 2764 2767 2770 2773 - 2776 2779 2782 2785 2788 2791 2794 2797 2800 2803 - 2806 2809 2812 2815 2818 2821 2824 2827 2830 2833 - 2836 2839 2842 2845 2848 2851 2854 2857 2860 2863 - 2866 2869 2872 2875 2878 2881 2884 2887 2890 2893 - 2896 2899 2902 2905 2908 2911 2914 2917 2920 2923 - 2926 2929 2932 2935 2938 2941 2944 2947 2950 2953 - 2956 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2.17257828E+01 - 5.64503554E+02 1.07902982E+02 6.90894667E+02 6.36687196E+02 1.16264660E+02 - 5.94825035E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 -%FLAG BONDS_INC_HYDROGEN -%FORMAT(10I8) - 27 30 1 21 33 1 18 36 1 15 - 39 1 12 42 1 6 45 1 3 48 - 1 0 51 1 60 63 3 60 66 3 - 60 69 3 78 81 3 78 84 3 78 - 87 3 96 99 3 96 102 3 96 105 - 3 114 117 3 114 120 3 114 123 3 - 132 135 3 132 138 3 132 141 3 150 - 153 3 150 156 3 150 159 3 168 171 - 3 168 174 3 168 177 3 186 189 3 - 186 192 3 186 195 3 204 207 3 204 - 210 3 204 213 3 222 225 3 222 228 - 3 222 231 3 240 243 3 240 246 3 - 240 249 3 258 261 3 258 264 3 258 - 267 3 276 279 3 276 282 3 276 285 - 3 294 297 3 294 300 3 294 303 3 - 312 315 3 312 318 3 312 321 3 330 - 333 3 330 336 3 330 339 3 348 351 - 3 348 354 3 348 357 3 366 369 3 - 366 372 3 366 375 3 384 387 3 384 - 390 3 384 393 3 402 405 3 402 408 - 3 402 411 3 420 423 3 420 426 3 - 420 429 3 438 441 3 438 444 3 438 - 447 3 456 459 3 456 462 3 456 465 - 3 474 477 3 474 480 3 474 483 3 - 492 495 3 492 498 3 492 501 3 510 - 513 3 510 516 3 510 519 3 528 531 - 3 528 534 3 528 537 3 546 549 3 - 546 552 3 546 555 3 564 567 3 564 - 570 3 564 573 3 582 585 3 582 588 - 3 582 591 3 600 603 3 600 606 3 - 600 609 3 618 621 3 618 624 3 618 - 627 3 636 639 3 636 642 3 636 645 - 3 654 657 3 654 660 3 654 663 3 - 672 675 3 672 678 3 672 681 3 690 - 693 3 690 696 3 690 699 3 708 711 - 3 708 714 3 708 717 3 726 729 3 - 726 732 3 726 735 3 744 747 3 744 - 750 3 744 753 3 762 765 3 762 768 - 3 762 771 3 780 783 3 780 786 3 - 780 789 3 798 801 3 798 804 3 798 - 807 3 816 819 3 816 822 3 816 825 - 3 834 837 3 834 840 3 834 843 3 - 852 855 3 852 858 3 852 861 3 870 - 873 3 870 876 3 870 879 3 888 891 - 3 888 894 3 888 897 3 906 909 3 - 906 912 3 906 915 3 924 927 3 924 - 930 3 924 933 3 942 945 3 942 948 - 3 942 951 3 960 963 3 960 966 3 - 960 969 3 978 981 3 978 984 3 978 - 987 3 996 999 3 996 1002 3 996 1005 - 3 1014 1017 3 1014 1020 3 1014 1023 3 - 1032 1035 3 1032 1038 3 1032 1041 3 1050 - 1053 3 1050 1056 3 1050 1059 3 1068 1071 - 3 1068 1074 3 1068 1077 3 1086 1089 3 - 1086 1092 3 1086 1095 3 1104 1107 3 1104 - 1110 3 1104 1113 3 1122 1125 3 1122 1128 - 3 1122 1131 3 1140 1143 3 1140 1146 3 - 1140 1149 3 1158 1161 3 1158 1164 3 1158 - 1167 3 1176 1179 3 1176 1182 3 1176 1185 - 3 1194 1197 3 1194 1200 3 1194 1203 3 - 1212 1215 3 1212 1218 3 1212 1221 3 1230 - 1233 3 1230 1236 3 1230 1239 3 1248 1251 - 3 1248 1254 3 1248 1257 3 1266 1269 3 - 1266 1272 3 1266 1275 3 1284 1287 3 1284 - 1290 3 1284 1293 3 1302 1305 3 1302 1308 - 3 1302 1311 3 1320 1323 3 1320 1326 3 - 1320 1329 3 1338 1341 3 1338 1344 3 1338 - 1347 3 1356 1359 3 1356 1362 3 1356 1365 - 3 1374 1377 3 1374 1380 3 1374 1383 3 - 1392 1395 3 1392 1398 3 1392 1401 3 1410 - 1413 3 1410 1416 3 1410 1419 3 1428 1431 - 3 1428 1434 3 1428 1437 3 1446 1449 3 - 1446 1452 3 1446 1455 3 1464 1467 3 1464 - 1470 3 1464 1473 3 1482 1485 3 1482 1488 - 3 1482 1491 3 1500 1503 3 1500 1506 3 - 1500 1509 3 1518 1521 3 1518 1524 3 1518 - 1527 3 1536 1539 3 1536 1542 3 1536 1545 - 3 1554 1557 3 1554 1560 3 1554 1563 3 - 1572 1575 3 1572 1578 3 1572 1581 3 1590 - 1593 3 1590 1596 3 1590 1599 3 1608 1611 - 3 1608 1614 3 1608 1617 3 1626 1629 3 - 1626 1632 3 1626 1635 3 1644 1647 3 1644 - 1650 3 1644 1653 3 1662 1665 3 1662 1668 - 3 1662 1671 3 1680 1683 3 1680 1686 3 - 1680 1689 3 1698 1701 3 1698 1704 3 1698 - 1707 3 1716 1719 3 1716 1722 3 1716 1725 - 3 1734 1737 3 1734 1740 3 1734 1743 3 - 1752 1755 3 1752 1758 3 1752 1761 3 1770 - 1773 3 1770 1776 3 1770 1779 3 1788 1791 - 3 1788 1794 3 1788 1797 3 1806 1809 3 - 1806 1812 3 1806 1815 3 1824 1827 3 1824 - 1830 3 1824 1833 3 1842 1845 3 1842 1848 - 3 1842 1851 3 1860 1863 3 1860 1866 3 - 1860 1869 3 1878 1881 3 1878 1884 3 1878 - 1887 3 1896 1899 3 1896 1902 3 1896 1905 - 3 1914 1917 3 1914 1920 3 1914 1923 3 - 1932 1935 3 1932 1938 3 1932 1941 3 1950 - 1953 3 1950 1956 3 1950 1959 3 1968 1971 - 3 1968 1974 3 1968 1977 3 1986 1989 3 - 1986 1992 3 1986 1995 3 2004 2007 3 2004 - 2010 3 2004 2013 3 2022 2025 3 2022 2028 - 3 2022 2031 3 2040 2043 3 2040 2046 3 - 2040 2049 3 2058 2061 3 2058 2064 3 2058 - 2067 3 2076 2079 3 2076 2082 3 2076 2085 - 3 2094 2097 3 2094 2100 3 2094 2103 3 - 2112 2115 3 2112 2118 3 2112 2121 3 2130 - 2133 3 2130 2136 3 2130 2139 3 2148 2151 - 3 2148 2154 3 2148 2157 3 2166 2169 3 - 2166 2172 3 2166 2175 3 2184 2187 3 2184 - 2190 3 2184 2193 3 2202 2205 3 2202 2208 - 3 2202 2211 3 2220 2223 3 2220 2226 3 - 2220 2229 3 2238 2241 3 2238 2244 3 2238 - 2247 3 2256 2259 3 2256 2262 3 2256 2265 - 3 2274 2277 3 2274 2280 3 2274 2283 3 - 2292 2295 3 2292 2298 3 2292 2301 3 2310 - 2313 3 2310 2316 3 2310 2319 3 2328 2331 - 3 2328 2334 3 2328 2337 3 2346 2349 3 - 2346 2352 3 2346 2355 3 2364 2367 3 2364 - 2370 3 2364 2373 3 2382 2385 3 2382 2388 - 3 2382 2391 3 2400 2403 3 2400 2406 3 - 2400 2409 3 2418 2421 3 2418 2424 3 2418 - 2427 3 2436 2439 3 2436 2442 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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 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 OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW -HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW -HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW -%FLAG TREE_CHAIN_CLASSIFICATION -%FORMAT(20a4) -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E M M -M E E E M M M E E E M M M E E E M M M E -E E M M M E E E M M M E E E M M M E E E -M M M E E E M M M E E E M M M E E E BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA 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8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 - 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 - 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 - 8.50000000E-01 8.50000000E-01 8.50000000E-01 -%FLAG IPOL -%FORMAT(1I8) - 0 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/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/docs/tutorial_multicomponent.rst b/docs/tutorial_multicomponent.rst deleted file mode 100644 index db4158e..0000000 --- a/docs/tutorial_multicomponent.rst +++ /dev/null @@ -1,600 +0,0 @@ -Tutorial -============================= -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. Mak sure run the example in its own directory to have clear separation of files. - -.. image:: _images/tutorial4_1.jpg - :width: 400 - -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/tutorial5_1.png - :width: 300 - - -acetonitrile.pdb: -:: - ATOM 1 N1 ACE 1 14.182 11.288 13.720 1.00 0.00 - ATOM 2 C2 ACE 1 13.673 12.188 13.299 1.00 0.00 - ATOM 3 C3 ACE 1 13.153 13.383 12.698 1.00 0.00 - ATOM 4 H4 ACE 1 13.342 13.429 11.678 1.00 0.00 - ATOM 5 H5 ACE 1 12.069 13.440 12.762 1.00 0.00 - ATOM 6 H6 ACE 1 13.602 14.242 13.212 1.00 0.00 - TER - END - -.. image:: _images/tutorial5_2.png - :width: 300 - -water.pdb: -:: - ATOM 1 O WAT 1 0.251 -0.360 -0.046 1.00 0.00 - ATOM 2 H WAT 1 0.249 0.684 0.231 1.00 0.00 - ATOM 3 H1 WAT 1 0.586 -0.954 0.791 1.00 0.00 - TER - END - -.. note:: - - You can download the xyz files and pdb files here: - - :download:`naphthalene_neutral.xyz <_data/naphthalene_neutral.xyz>` - - :download:`acetonitrile.pdb <_data/acetonitrile.pdb>` - - :download:`water.pdb <_data/water.pdb>` - -Now that you have the structures, make a directory for the tutorial and move the files into it:: - - acetonitrile.pdb naphthalene_neutral.xyz water.pdb - -.. note:: - - You can find the ``tutorial_step1`` folder here: - - :download:`tutorial_step1 <_data/multicomponent_tutorial/example1/tutorial_step1>` - - It includes all the files you need to proceed with the step 1 of the tutorial. - -Example 1: Naphthalene in mixed water and acetonitrile solution ------------------------------------------------------------------------ - -Step 1: Solvate system -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -The first step is putting the solute in the solvent box, which uses the ``boxgen_multicomponent`` command. The documentation shows all of the options for this command, but the only one that is required is specifying the solute xyz file and the solvents pdb files. It will be listed as -m for main, -s for solvents. To run boxgen_multicomponent with all of the default settings, use the following command: - -``autosolvate boxgen_multicomponent -m naphthalene_neutral.xyz -s water.pdb/acetonitrile.pdb`` - -.. note:: - If you saw this error message: - NameError: name '_read_utf8_with_fallback' is not defined - - It means you did not install and complie the AutoSolvate properly, please install and complie the AutoSolvate in the new conda Environment. - -.. note:: - - Note:: - - Note to Autosolvate Developers - - (1) Please test if '-m' and '-s' command fully support both xyz and pdb file inputs which means if someone provides xyz file, the Multicomponent module will convert the xyz file into pdb file using openbable. - - (2) Please implement a way to allow user to specify the solute charges and multiplicities. - - The idea case is allow user to provide a .inp document for the Multicomponent to read. - - For example autosolvate boxgen_multicomponent -m naphthalene_neutral.xyz -s solvents.inp - - The solvents.inp file will look like this: - #xyzfile, charge, multiplicities - water.xyz 0 1 - acetonitrile.xyz 0 1 - - (3) Please implement a way to allow user to use TIP3P water and other solvents AMBER already has force field parameters for. - -Autosolvate will use the calculate force field parameters for the solute (naphthalene_neutral) and solvents (water/acetonitrile). By default, the command will assume the charge of solute and solvents are neutral, and the multiplicity of the solute and solvents are 1, charge fitting method of bcc and output file name of MYBOX. - -If AutoSolvate is running successfully, the following messages will be printed to your screen:: - - AutoSolvate is starting in command line mode! - Running the module to generate solvent box and force field parameters for multicomponent systems. - Main/solutexyz naphthalene_neutral.xyz - Solvent: water.pdb/acetonitrile.pdb - 1 molecule converted - - Welcome to antechamber 22.0: molecular input file processor. - - Info: acdoctor mode is on: check and diagnose problems in the input file. - Info: The atom type is set to gaff; the options available to the -at flag are - gaff, gaff2, amber, bcc, and sybyl. - - -- Check Format for pdb File -- - Status: pass - -- Check Unusual Elements -- - Status: pass - -- Check Open Valences -- - Status: pass - -- Check Geometry -- - for those bonded - for those not bonded - Status: pass - -- Check Weird Bonds -- - Status: pass - -- Check Number of Units -- - Status: pass - acdoctor mode has completed checking the input file. - - Info: Total number of electrons: 68; net charge: 0 - - Running: /home/pli/anaconda3/envs/autosolvate/bin/sqm -O -i sqm.in -o sqm.out - - 1 molecule converted - - Welcome to antechamber 22.0: molecular input file processor. - - Info: acdoctor mode is on: check and diagnose problems in the input file. - Info: The atom type is set to gaff; the options available to the -at flag are - gaff, gaff2, amber, bcc, and sybyl. - - -- Check Format for pdb File -- - Status: pass - -- Check Unusual Elements -- - Status: pass - -- Check Open Valences -- - Status: pass - -- Check Geometry -- - for those bonded - for those not bonded - Status: pass - -- Check Weird Bonds -- - Status: pass - -- Check Number of Units -- - Status: pass - acdoctor mode has completed checking the input file. - - Info: Total number of electrons: 10; net charge: 0 - - Running: /home/pli/anaconda3/envs/autosolvate/bin/sqm -O -i sqm.in -o sqm.out - - 1 molecule converted - - Welcome to antechamber 22.0: molecular input file processor. - - Info: acdoctor mode is on: check and diagnose problems in the input file. - Info: The atom type is set to gaff; the options available to the -at flag are - gaff, gaff2, amber, bcc, and sybyl. - - -- Check Format for pdb File -- - Status: pass - -- Check Unusual Elements -- - Status: pass - -- Check Open Valences -- - Status: pass - -- Check Geometry -- - for those bonded - for those not bonded - Status: pass - -- Check Weird Bonds -- - Status: pass - -- Check Number of Units -- - Status: pass - acdoctor mode has completed checking the input file. - - Info: Total number of electrons: 22; net charge: 0 - - Running: /home/pli/anaconda3/envs/autosolvate/bin/sqm -O -i sqm.in -o sqm.out - - -Additionally, you should now have the following files in your directory:: - - acetonitrile.frcmod leap_acetonitrile.log naphthalene_neutral.mol2 - acetonitrile.inpcrd leap.log naphthalene_neutral.pdb - acetonitrile.lib leap_MYBOX.cmd naphthalene_neutral.prmtop - acetonitrile.mol2 leap_MYBOX.log naphthalene_neutral.xyz - acetonitrile.pdb leap_naphthalene_neutral.cmd sqm.in - acetonitrile.prmtop leap_naphthalene_neutral.log sqm.out - acetonitrile.xyz leap_water.cmd sqm.pdb - ANTECHAMBER_AC.AC leap_water.log water.frcmod - ANTECHAMBER_AC.AC0 MYBOX.inpcrd water.inpcrd - ANTECHAMBER_AM1BCC.AC MYBOX_packmol.inp water.lib - ANTECHAMBER_AM1BCC_PRE.AC MYBOX_packmol.out water.mol2 - ANTECHAMBER_BOND_TYPE.AC MYBOX.pdb water.pdb - ANTECHAMBER_BOND_TYPE.AC0 MYBOX.prmtop water.prmtop - ATOMTYPE.INF naphthalene_neutral.frcmod water.xyz - autosolvate.log naphthalene_neutral.inpcrd - leap_acetonitrile.cmd naphthalene_neutral.lib - - -The three files that we care about for moving forward to the next step are the ones with the output prefix MYBOX (MYBOX.inpcrd, MYBOX.prmtop, MYBOX.pdb). The ``.inpcrd`` file contains the input coordinates, and the ``.prmtop`` file contains the Amber parameter topology. The ``.pdb`` file has the coordinates for the solvent box, so you want to check that both the solvent and the solute are there. The block below shows the first few lines of the ``.pdb`` file:: - - 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 O WAT 2 39.703 19.741 21.984 1.00 0.00 - ATOM 20 H WAT 2 40.098 20.279 21.135 1.00 0.00 - ATOM 21 H1 WAT 2 40.367 19.860 22.827 1.00 0.00 - TER - ATOM 22 O WAT 3 20.966 19.593 6.288 1.00 0.00 - ATOM 23 H WAT 3 21.989 19.277 6.146 1.00 0.00 - ATOM 24 H1 WAT 3 20.652 20.188 5.444 1.00 0.00 - TER - ATOM 25 O WAT 4 44.585 14.042 40.563 1.00 0.00 - ATOM 26 H WAT 4 45.613 13.879 40.274 1.00 0.00 - ATOM 27 H1 WAT 4 43.936 13.439 39.945 1.00 0.00 - TER - ... - ATOM 691 N1 ACE 214 41.425 23.650 23.309 1.00 0.00 - ATOM 692 C2 ACE 214 42.456 23.301 23.557 1.00 0.00 - ATOM 693 C3 ACE 214 43.757 22.737 23.780 1.00 0.00 - ATOM 694 H4 ACE 214 44.283 22.591 22.897 1.00 0.00 - ATOM 695 H5 ACE 214 44.400 23.397 24.358 1.00 0.00 - ATOM 696 H6 ACE 214 43.625 21.786 24.312 1.00 0.00 - TER - ATOM 697 N1 ACE 215 28.384 44.128 36.083 1.00 0.00 - ATOM 698 C2 ACE 215 27.683 44.880 35.648 1.00 0.00 - ATOM 699 C3 ACE 215 26.801 45.776 34.955 1.00 0.00 - ATOM 700 H4 ACE 215 26.042 45.276 34.453 1.00 0.00 - ATOM 701 H5 ACE 215 26.269 46.439 35.633 1.00 0.00 - ATOM 702 H6 ACE 215 27.403 46.366 34.253 1.00 0.00 - TER - ATOM 703 N1 ACE 216 7.103 33.721 29.910 1.00 0.00 - ATOM 704 C2 ACE 216 7.537 34.606 30.435 1.00 0.00 - ATOM 705 C3 ACE 216 7.991 35.828 31.036 1.00 0.00 - ATOM 706 H4 ACE 216 7.225 36.347 31.507 1.00 0.00 - ATOM 707 H5 ACE 216 8.711 35.654 31.832 1.00 0.00 - ATOM 708 H6 ACE 216 8.446 36.442 30.249 1.00 0.00 - TER - ... - - -The pdb file format is as follows:: - - COLUMN DESCRIPTION - ------ ---------------------------- - 1-6 Record Name ("ATOM" indicates a line containing information about an atom, while "TER" marks the end of a chain of atoms.) - 7-11 Atom serial number (1) - 13-16 Atom name (Ex. "O", "H", "H1") - 17 Alternate location indicator (optional, usually blank) - 18-20 Residue name (Ex. "WAT", "ACE") - 22 Chain identifier (optional, usually blank) - 23-26 Residue sequence number (1 for one naphthalene molecule, 2 for one water molecule, 214 for one acetonitrile molecule) - 27 Code for insertion of residues (optional, usually blank) - 31-38 X coordinate (29.440) - 39-46 Y coordinate (26.290) - 47-54 Z coordinate (27.000) - 55-60 Occupancy (1.00) - 61-66 Temperature factor or B-factor (default 0.00) - 77-78 Element symbol (right-justified, 'N') (left blank in our example files in the tutorial) - -When you visualize ``MYBOX.pdb`` you should be able to see the mixed-solvent (water/acetonitrile) box containing the solute (naphthalene): - -.. image:: _images/tutorial5_3.png - :width: 600 - -With these three files (``MYBOX.inpcrd``, ``MYBOX.prmtop``, ``MYBOX.pdb``), we are ready to proceed to the next step! - -.. note:: - - This example uses default settings for boxgen_multicomponent, but these can be changed or simply made explicit by using more flag options. For example, we can change the charge fitting method to bcc, give the output a more specific name, and explicitly define solvent, charge and multiplicity: - - ``autosolvate boxgen -m naphthalene_neutral.xyz -s water -c 0 -u 1 -g "bcc" -o nap_neutral`` - - The semi-empirical charge fitting available through Amber performs well for closed-shell systems. However, it is not sufficient for open-shell systems, which will require the use of quantum chemistry charge fitting methods. The methods currently available are bcc fitting in Amber and RESP in Gaussian. RESP is the default setting. - -.. note:: - - Note:: - - Note to Autosolvate Developers - - There are many flags in startmulticomponent() not working. - - -o, --output. Currently, we can not specify the output names. Please implement this feature and make sure it works. - - -r, --srunuse. Not implemented at all - - -e, --gaussianexe. Not sure if we need this flag. - - -d, --gaussiandir. Not sure if we need this flag. - - -a, --amberhome. Not sure if we need this flag - - -l, --solventoff. MixtureBuilder() can read solvent.off file, I have not implmented and tested this flag - - -p, --solventfrcmod Same as above. - - -g --chargefitting. Currently only support bcc. Please implement RESP charge fitting method. - - -.. _tutstep2: - -Step 2 Prerequisites -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -Before running the second step, I strongly suggest you make a new directory for the next step. Files generated in the first step might cause bugs in the second step. - -You should the following files only in your directory:: - - MYBOX.inpcrd MYBOX.pdb MYBOX.prmtop - -.. note:: - - You can find the ``tutorial_step2`` folder here: - - :download:`tutorial_step2 <_data/multicomponent_tutorial/example1/tutorial_step2>` - - It includes all the files you need to proceed with the step 2 of the tutorial. - - -Step 2: MD Simulation -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -The second step is running molecular dynamics, which includes equilibration and production time. For this tutorial, we will run a very fast demonstration just to see how the mdrun command works. - -.. note:: - - 'autosolvate mdrun' command uses TeraChem. Make sure you have TeraChem installed and module loaded. - - Load your TeraChem module with the following command: - module load TeraChem/mpich2 (replace the TeraChem path with your local TeraChem path) - -.. note:: - - Note:: - - Note for AutoSolvate Developers - - It seems the autosolvate mdrun command will not work if you use nohup. - - Please test and try to fix this issue. - - -To do a short example run of QM/MM use the following command: - -``autosolvate mdrun -f MYBOX -q 0 -u 1 -t 300 -p 1 -m 10000 -n 10000 -o 10 -s 10 -l 25 -r`` - -The mdrun command has several more options than the previous one, but the only required options are filename, charge, and multiplicity (the first three in the command above). Note that this command will run both MM and QMMM. By default, the calculations will proceed in the order MM min > MM heat > MM NPT > QMMM min > QMMM heat > QMMM NVT. Any of these can be skipped by setting the number of steps to 0 ( -m, -n, -l, -o, -s). If you computer does not use srun, please remove the ``-r`` in the above command. Currently only TeraChem is supported for the QMMM step. - -.. note:: - The ``-r`` option should be used only if you run AutoSolvate on a computer cluster with the `Slurm Workload Manager `_. In that case, the command ``srun`` will be prepended to all commands to run MD simulation. - - If you use a desktop or laptop, it is highly likely that you don't have Slurm Workload Manaer, and you don't need the ``-r`` option. - - If you use AutoSolvate on a computer cluster with other type of Workload managers like `SGE, Torque `_, or `PBS `_, the ``-r`` option won't work either. - - For more explanations about the ``-r`` option, please see :ref:`this warning message `. - - -If AutoSolvate is running successfully, the following messages will be printed to your screen:: - - AutoSolvate is starting in command line mode! - Running the module to automatically run MD simulations of solvated structure. - Filename: MYBOX - Charge: 0 - Spinmultiplicity: 1 - Temperature in K: 300 - Pressure in bar: 1 - Steps MM heat: 10000 - Steps MM NPT: 10000 - Steps QMMM heat: 10 - Steps QMMM NPT: 10 - Steps QMMM min: 25 - using srun - MM Energy minimization - MM Heating - MM NPT equilibration - QMMM Energy minimization - QMMM Heating - QMMM NVT Run - -Additionally, these files should all be in your directory now:: - - autosolvate.log MYBOX-heat.netcdf qmmmheat.out - inpfile.xyz MYBOX.inpcrd qmmmmin.in - mmheat.in MYBOX-mmnpt.netcdf qmmmmin.info - mmheat.info MYBOX.pdb qmmmmin.out - mmheat.out MYBOX.prmtop qmmm.ncrst - mmmin.in MYBOX-qmmmheat.netcdf qmmmnve.in - mmmin.info MYBOX-qmmmmin.netcdf qmmmnvt.in - mmmin.out MYBOX-qmmmnvt.netcdf qmmmnvt.info - mm.ncrst old.tc_job.dat qmmmnvt.out - mmnpt.in old.tc_job.inp qmmm_region.pdb - mmnpt.info ptchrg.xyz scr - mmnpt.out qmmmheat.in tc_job.tpl - mmnve.in qmmmheat.info tc_job.tpl.bak - -Once everything has finished, the main output is the QM/MM trajectory ``MYBOX-qmmmnvt.netcdf``. When you have this file, you can move on to the next step! - - -.. warning:: - - Longer MM and QM/MM steps are necessary to reach equilibration, and the default settings are more appropriate than what is used here for a production run. - -The default mdrun will have the following settings: - -+-----------+-----------------------+------------+ -| MD step | default settings |flag | -+===========+=======================+============+ -| MM min |300 K, 1 bar | -t, -p | -+-----------+-----------------------+------------+ -| MM heat |10000 steps | -m | -+-----------+-----------------------+------------+ -| MM NPT |300000 steps | -n | -+-----------+-----------------------+------------+ -| QMMM |0, 1, b3lyp |-q, -u, -k | -+-----------+-----------------------+------------+ -| QMMM min |250 steps | -l | -+-----------+-----------------------+------------+ -| QMMM heat |1000 steps | -o | -+-----------+-----------------------+------------+ -| QMMM NVT |10000 steps | -s | -+-----------+-----------------------+------------+ - -.. warning:: - - Some simulation parameters cannot be currently set by the user, for example: - - * simulation time step - * integrator type - * nonbonded cutoff - * thermostat type - * Langevin collision frequency - * barostat type - * pressure relaxation time - * frequency of trajectory writing - -When you are ready to do a production run and want to use all of these defaults, you can use the dry run option to generate the input files without running them to make sure that everything looks right: - -``autosolvate mdrun -f MYBOX -q 0 -u 1 -d`` - -If AutoSolvate is running successfully, the following messages will be printed to your screen:: - - AutoSolvate is starting in command line mode! - Running the module to automatically run MD simulations of solvated structure. - Filename: MYBOX - Charge: 0 - Spinmultiplicity: 1 - Dry run mode: only generate the commands to run MD programs and save them into a file without executing the commands - MM Energy minimization - MM Heating - MM NPT equilibration - QMMM Energy minimization - QMMM Heating - QMMM NVT Run - - -The following files will be added to your directory:: - -autosolvate.log MYBOX.inpcrd qmmmnve.in -mmheat.in MYBOX.pdb qmmmnvt.in -mmmin.in MYBOX.prmtop runMM.sh -mmnpt.in qmmmheat.in runQMMMM.sh -mmnve.in qmmmmin.in tc_job.tpl - -Inside ``runMM.sh`` and ``runQMMMM.sh``, you will find the commands to run each step of MM and QMMM, respectively. These commands can be copied and pasted into the command line to be run one at a time or can all be pasted into a separate submit script to get the jobs queued on a compute node. - -.. _roption: - -.. warning:: - - Especially in this step, it is important to know where your job is running! - - * If you run the autosolvate commands from the command line on a system using srun, you have to include ``-r``. Otherwise AutoSolvate will run *on the head node without entering a queue* and not using ``srun``. The administrator will likely cancel your job if you are using HPC resources. - * If you run AutoSolvate on a system without srun, don't include ``-r`` in the MD Simulation step, otherwise your job will fail with ``srun: not found``. - * If you use the -r flag, AutoSolvate will run the MD simulations *on the compute node*. - * If you do not use the -r flag, but call the autosolvate command in your own submit script, AutoSolvate will run *on a compute node in the queue* with whatever settings you designate. If you are running QMMM, this is also where you will load Terachem for the QM part. - - -Step 3 Prerequisites -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -Unlike the second step, you do not need to create a separate directory for the third step. You can use the same directory where you ran the second step. - -Before you run the third step, you should have the following files in your directory:: - - MYBOX-qmmmnvt.netcdf MYBOX.prmtop - -.. note:: - - You can find the ``tutorial_step3`` folder here: - - :download:`tutorial_step3 <_data/multicomponent_tutorial/example1/tutorial_step3>` - - It includes all the files you need to proceed with the step 3 of the tutorial. - - -Step 3: Microsolvated cluster extraction -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -The last step is extracting a cluster from the previous results that can be used for microsolvation. In the QMMM above, the solute is treated with QM and the explicit solvent molecules are treated with MM. In this step, a cluster will be extracted from the QMMM box so that the cluster can be treated with QM. The explicitly solvated cluster will be surrounded by implicit solvent, and we refer to the implicit + explicit combination as microsolvation. - -To extract the cluster from the final QMMM results, use the following command: - -``autosolvate clustergen -f MYBOX.prmtop -t MYBOX-qmmmnvt.netcdf`` - -.. note:: - - If you were not able to run the QMMM simulation above, you can download the QM/MM trajectory here: - - :download:`MYBOX-qmmmnvt.netcdf <_data/MYBOX-qmmmnvt.netcdf>` - -The .prmtop and .netcdf filenames are required, but Autosolvate will use the default values of 0 for the starting frame, 100 for the extraction interval, and a cutout size of 4 Å. - -If AutoSolvate is running successfully, the following messages will be printed to your screen:: - - AutoSolvate is starting in command line mode! - Running the module to extract microsolvated clusters from MD trajectories with solvent box. - Filename: MYBOX.prmtop - Trajectory name: MYBOX-qmmmnvt.netcdf - ['NAP'] [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17] - select solvent molecules - for first frame selected 17 solvent molecules - saving xyz - MYBOX-cutoutn-0.xyz - -The output of this command will be the cartesian coordinates of the microsolvated clusters in ``MYBOX-cutoutn-*.xyz``, with * showing the frame number. When you open one of cut out files, the microsolvated cluster should look like this: - -.. image:: _images/tutorial5_4.png - :width: 400 - -Running the above command only generates one xyz file because we only did 10 steps of the QMMM NVT in our example mdrun, and we asked for a cluster from every hundred frames. However, if we extract every 5 steps (with option `-i 5`), then we will get 2 coordinate files. We can increase the solvent shell size to 6 Å with `-s 6`. - -``autosolvate clustergen -f MYBOX.prmtop -t MYBOX-qmmmnvt.netcdf -a 0 -i 5 -s 6`` - -As Autosolvate is running, you will notice this line now includes the list of the 2 frames that the clusters will be extracted from:: - - extracting from frames: [0, 5] - -If you want spherical solvent shells instead of the default aspherical solvent shells add ``-p`` to the end of the previous command. Then the solvent shell size is measured from the center of mass of the solute. - -.. warning:: - - The naming of the microsolvated clusters is based on the name of the .prmtop file, not the trajectory file, so the names will not change between runs. This means that if you run the clustergen command twice, *the new coordinates will overwrite the old ones* (if the frame number is the same). Therefore, if you want to extract clusters from multiple MD steps (like QMMM heat and QMMM NVT), you need to either move or rename the files before you run the command again. \ No newline at end of file From 6a0ffdf8f3b7392b1ad9ac9d4f73d55d42f3991f Mon Sep 17 00:00:00 2001 From: fangning-ren Date: Sun, 14 Jul 2024 18:08:50 -0400 Subject: [PATCH 8/9] updated the tutorial --- docs/_images/tutorial5_3.png | Bin 964765 -> 1486524 bytes docs/_images/tutorial5_4.png | Bin 300832 -> 457378 bytes 2 files changed, 0 insertions(+), 0 deletions(-) diff --git a/docs/_images/tutorial5_3.png b/docs/_images/tutorial5_3.png index 37991617f49597ac079f4e8b0307201c9b916493..3ee6ebe5d30fa622b93421c03b774a373303cfa3 100644 GIT binary patch literal 1486524 zcmeFZc|4Tu`v!bVrA4F^Nz|lBwn~vK6{^WnL>jw<#8|Sgqs^A3lu?8yg%FC6T?y4- zVzOkiCo;yqukU%!sHgAm{k(s@|33HUd3qLRuKT*K^E%GsIL`CFgU)N7-ms2u9fBYm zuxC`X5d{6$b;z34@DCpyuV(niT8A?@Cj^n$jsDHzo~Yys|C7U6^^)@idrN0Gv+EYf 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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 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA -%FLAG JOIN_ARRAY -%FORMAT(10I8) - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 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7.90000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 - 8.50000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 - 8.50000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 - 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01 - 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 - 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 - 7.90000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 - 8.50000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 - 8.50000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 - 8.50000000E-01 8.50000000E-01 8.50000000E-01 -%FLAG IPOL -%FORMAT(1I8) - 0 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/test_water_acn.ipynb b/test_water_acn.ipynb index 7cb6262..19e4c5a 100644 --- a/test_water_acn.ipynb +++ b/test_water_acn.ipynb @@ -13,7 +13,15 @@ "\n", "import os \n", "ppath = \"/home/fren5/AutoSolvate-update/AutoSolvate\" \n", - "os.chdir(ppath)" + "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)" ] }, { @@ -22,76 +30,43 @@ "metadata": {}, "outputs": [ { - "name": "stdout", + "name": "stderr", "output_type": "stream", "text": [ - "usage: ipykernel_launcher.py [-h] [-f FILE] [-m MAIN] [-o OUTPUT] [-c CHARGE]\n", - " [-u SPINMULTIPLICITY] [-s SOLVENT]\n", - " [-g CHARGEMETHOD] [-b CUBESIZE] [-t CLOSENESS]\n", - " [-r] [-e GAUSSIANEXE] [-d GAUSSIANDIR]\n", - " [-a AMBERHOME]\n", - "\n", - "Add solvent box to a given solute and generate related force field parameters.\n", - "\n", - "optional arguments:\n", - " -h, --help show this help message and exit\n", - " -f FILE, --file FILE json file containing the input parameters, Required\n", - " when using multiple solvents\n", - " -m MAIN, --main MAIN solute xyz file\n", - " -o OUTPUT, --output OUTPUT\n", - " prefix of the output file names\n", - " -c CHARGE, --charge CHARGE\n", - " formal charge of solute\n", - " -u SPINMULTIPLICITY, --spinmultiplicity SPINMULTIPLICITY\n", - " spin multiplicity of solute\n", - " -s SOLVENT, --solvent SOLVENT\n", - " solvent xyz files, Will use single solvent if\n", - " provided.\n", - " -g CHARGEMETHOD, --chargemethod CHARGEMETHOD\n", - " name of charge fitting method (bcc, resp)\n", - " -b CUBESIZE, --cubesize CUBESIZE\n", - " size of solvent cube in angstroms\n", - " -t CLOSENESS, --closeness CLOSENESS\n", - " solute-solvent closeness setting. Automation is not\n", - " possible for mixed solvent\n", - " -r, --srunuse option to run inside a slurm job\n", - " -e GAUSSIANEXE, --gaussianexe GAUSSIANEXE\n", - " name of the Gaussian quantum chemistry package\n", - " executable\n", - " -d GAUSSIANDIR, --gaussiandir GAUSSIANDIR\n", - " path to the Gaussian package\n", - " -a AMBERHOME, --amberhome AMBERHOME\n", - " path to the AMBER molecular dynamics package root\n", - " directory\n", - "\n", - "suggest usage: autosolvate multicomponent -f input.json if an input file is\n", - "provided, all command line options will be ignored. If using command line as\n", - "the traditional way, it will only generate a single solute with single\n", - "solvent. This is a legacy feature, designed solely for the compatibility with\n", - "the older version. It is not recommended for further use.\n" - ] - }, - { - "ename": "SystemExit", - "evalue": "0", - "output_type": "error", - "traceback": [ - "An exception has occurred, use %tb to see the full traceback.\n", - "\u001b[0;31mSystemExit\u001b[0m\u001b[0;31m:\u001b[0m 0\n" + "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": [ - "/home/fren5/psi4conda/envs/autosolvate/lib/python3.8/site-packages/IPython/core/interactiveshell.py:3516: UserWarning: To exit: use 'exit', 'quit', or Ctrl-D.\n", - " warn(\"To exit: use 'exit', 'quit', or Ctrl-D.\", stacklevel=1)\n" + "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", - " \"-h\"\n", + " \"-f\", \"ionpair_input.json\"\n", "])" ] },

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